format-version: 1.2 data-version: releases/2023-02-14 subsetdef: 1_STAR "" subsetdef: 2_STAR "" subsetdef: 3_STAR "" subsetdef: abnormal_slim "" subsetdef: absent_slim "" subsetdef: attribute_slim "" subsetdef: cell_quality "" subsetdef: EnvO-Lite-GSC "" 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: 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: 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: prokaryote_subset "" subsetdef: reference "" subsetdef: relational_slim "" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "" subsetdef: TraitNet "" subsetdef: ubprop:upper_level "" subsetdef: upper_level "" subsetdef: value_slim "" synonymtypedef: blast_name "" synonymtypedef: BRAND_NAME "" synonymtypedef: common_name "" synonymtypedef: equivalent_name "" synonymtypedef: genbank_common_name "" synonymtypedef: in_part "" synonymtypedef: INN "" synonymtypedef: IUPAC_NAME "" synonymtypedef: Japanese "" synonymtypedef: Plural "" synonymtypedef: PRO-short-label "" synonymtypedef: scientific_name "" synonymtypedef: Spanish "" synonymtypedef: 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 "2023-02-14" xsd:string [Term] id: BFO:0000001 name: entity property_value: BFO:0000179 "entity" xsd:string property_value: BFO:0000180 "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:0000116 "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: IAO:0000116 "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:0000412 http://purl.obolibrary.org/obo/agro.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/obi.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: IAO:0000111 "continuant" xsd:string property_value: IAO:0000116 "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: IAO:0000116 "Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000007"} property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.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/obi.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: IAO:0000116 "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: IAO:0000116 "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: IAO:0000116 "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: IAO:0000116 "Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000012"} property_value: IAO:0000412 http://purl.obolibrary.org/obo/agro.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: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/dron.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: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 [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: IAO:0000116 "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: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: 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:0000116 "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:0000412 http://purl.obolibrary.org/obo/agro.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: 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:0000116 "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: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: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 is_a: BFO:0000020 ! specifically dependent continuant relationship: part_of BFO:0000019 ! quality property_value: BFO:0000179 "quality" xsd:string property_value: BFO:0000180 "Quality" xsd:string property_value: IAO:0000112 "the ambient temperature of this portion of air" xsd:string property_value: IAO:0000112 "the color of a tomato" xsd:string property_value: IAO:0000112 "the length of the circumference of your waist" xsd:string property_value: IAO:0000112 "the mass of this piece of gold." xsd:string property_value: IAO:0000112 "the shape of your nose" xsd:string property_value: IAO:0000112 "the shape of your nostril" xsd:string property_value: IAO:0000600 "a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: IAO:0000601 "If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000020 name: specifically dependent continuant def: "A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same." [] def: "b is a relational specifically dependent continuant = Def. b is a specifically dependent continuant and there are n > 1 independent continuants c1, … cn which are not spatial regions are such that for all 1 i < j n, ci and cj share no common parts, are such that for each 1 i n, b s-depends_on ci at every time t during the course of b’s existence (axiom label in BFO2 Reference: [131-004])" [] def: "b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} is_a: BFO:0000002 ! continuant relationship: part_of BFO:0000020 ! specifically dependent continuant property_value: BFO:0000179 "sdc" xsd:string property_value: BFO:0000180 "SpecificallyDependentContinuant" 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:0000116 "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: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: 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:0000116 "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:0000600 "b is a role means: b is a realizable entity & b exists because there is some single bearer that is in some special physical, social, or institutional set of circumstances in which this bearer does not have to be& b is not such that, if it ceases to exist, then the physical make-up of the bearer is thereby changed. (axiom label in BFO2 Reference: [061-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/061-001"} property_value: IAO:0000602 "(forall (x) (if (Role x) (RealizableEntity x))) // axiom label in BFO2 CLIF: [061-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/061-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000024 name: fiat object name: fiat object part is_a: BFO:0000040 ! material entity property_value: BFO:0000179 "fiat-object-part" xsd:string property_value: BFO:0000180 "FiatObjectPart" xsd:string property_value: 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:0000116 "BFO 2 Reference: Most examples of fiat object parts are associated with theoretically drawn divisions" xsd:string 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 is_a: BFO:0000040 ! material entity [Term] id: BFO:0000031 name: generically dependent continuant def: "A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time." [] def: "b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} is_a: BFO:0000002 ! continuant relationship: part_of BFO:0000031 ! generically dependent continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: 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/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: 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:0000116 "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: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: IAO:0000112 "the temporal region during which a process occurs." xsd:string property_value: IAO:0000116 "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: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: IAO:0000111 "material entity" 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:0000116 "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: IAO:0000116 "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: IAO:0000116 "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: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/obi.owl property_value: IAO:0000600 "A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: IAO:0000601 "every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000601 "Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000140 name: continuant fiat boundary def: "b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/029-001"} is_a: BFO:0000141 ! immaterial entity [Term] id: BFO:0000141 name: immaterial entity is_a: BFO:0000004 ! independent continuant [Term] id: CARO:0000000 name: anatomical entity namespace: spatial def: "Biological entity that is either an individual member of a biological species or constitutes the structural organization of an individual member of a biological species." [CARO:MAH] is_a: CARO:0030000 ! biological entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000003 name: anatomical structure name: connected anatomical structure namespace: spatial def: "Material anatomical entity that is a single connected structure with inherent 3D shape generated by coordinated expression of the organism's own genome." [CC:DOS] 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 namespace: spatial def: "An anatomical entity that has mass." [CC:DOS] 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:0001010 name: organism or virus or viroid is_a: BFO:0000040 ! material entity [Term] id: CARO:0030000 name: biological entity is_a: BFO:0000004 ! independent continuant [Term] id: CDNO:0000001 name: dietary chemical 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: "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 chemical 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 chemical component property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000015 name: dietary calcium def: "Calcium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000016 name: dietary chlorine def: "Chlorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000017 name: dietary magnesium def: "Magnesium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000018 name: dietary phosphorus def: "Phosphorus ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000019 name: dietary potassium def: "Potassium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000020 name: dietary sodium def: "Sodium ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000021 name: dietary sulfur def: "Sulfur ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000011 ! macro element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000023 name: dietary copper def: "Copper ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000012 ! trace element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000024 name: dietary fluorine def: "Fluorine ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000012 ! trace element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000026 name: dietary iron def: "Iron ingested by an organism that contributes to the survival, growth, development, or other biological function of itself, its bionts, or its holobionts" [] is_a: CDNO:0000012 ! trace element property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0000031 name: gum def: "A complex carbohydrate with various rheological properties that result in viscoelastic behavior" [] is_a: CHEBI:18154 ! polysaccharide 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 chemical component in material entity def: "The concentration of dietary chemical component when measured in some material entity." [] synonym: "material entity dietary chemical 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 chemical 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 chemical 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:0200034 ! concentration of free sugar in material entity is_a: CDNO:0200703 ! concentration of ketohexose 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:FIBC xref: INFOODs:FIBGLCSINS xref: INFOODs:FIBGLCSINSOL xref: INFOODs:FIBINS xref: INFOODs:FIBTGLCS 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 chemical 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 is_a: CDNO:0200627 ! concentration of organosulfur compound 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 is_a: CDNO:0200627 ! concentration of organosulfur compound 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 chemical 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 chemical 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:0200139 name: concentration of chloride in material entity def: "The concentration of chloride when measured in some material entity." [] synonym: "material entity chloride concentration" EXACT [] xref: INFOODs:CLD is_a: CDNO:0200559 ! concentration of dietary chlorine in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200143 name: concentration of potassium(1+) in material entity def: "The concentration of potassium(1+) when measured in some material entity." [] synonym: "material entity potassium(1+) concentration" EXACT [] xref: INFOODs:K xref: USDA_NDB:1092 is_a: CDNO:0200592 ! concentration of dietary potassium 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:0200154 name: concentration of copper(2+) in material entity def: "The concentration of copper(2+) when measured in some material entity." [] synonym: "material entity copper(2+) concentration" EXACT [] xref: INFOODs:CU xref: USDA_NDB:1098 is_a: CDNO:0200642 ! concentration of dietary copper 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:0200645 ! concentration of dietary fluorine in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200157 name: concentration of iron(2+) in material entity def: "The concentration of iron(2+) when measured in some material entity." [] synonym: "material entity iron(2+) concentration" EXACT [] xref: INFOODs:FE xref: USDA_NDB:1089 is_a: CDNO:0200651 ! concentration of dietary iron in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200159 name: concentration of lithium(1+) in material entity def: "The concentration of lithium(1+) when measured in some material entity." [] synonym: "material entity lithium(1+) concentration" EXACT [] xref: INFOODs:LI 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 chemical 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:0200560 ! concentration of inorganic chloride in material entity is_a: CDNO:0200600 ! concentration of inorganic sodium 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 chemical 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 is_a: CDNO:0200627 ! concentration of organosulfur compound 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 is_a: CDNO:0200627 ! concentration of organosulfur compound 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: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 chemical 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:0200268 ! concentration of flavonoids 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:0200750 ! concentration of benzenediols 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:0200268 ! concentration of flavonoids 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 naphthoquinone in material entity def: "The concentration of naphthoquinone when measured in some material entity." [] synonym: "material entity naphthoquinone concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids 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 naphthoquinone 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:0200259 ! concentration of stilbene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200259 name: concentration of stilbene in material entity def: "The concentration of stilbene when measured in some material entity." [] synonym: "material entity stilbene 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:0200272 name: concentration of flavan in material entity def: "The concentration of flavan when measured in some material entity." [] synonym: "material entity flavan 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: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:0200847 ! concentration of hydroxyflavanone 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:0200794 ! concentration of flavones 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:0200826 ! concentration of flavonols 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:0200272 ! concentration of flavan 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200373 name: concentration of isoflavones in material entity def: "The concentration of isoflavones when measured in some material entity." [] synonym: "material entity isoflavones 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: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:0200373 ! concentration of isoflavones 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:0200222 ! concentration of tannin 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:0200268 ! concentration of flavonoids 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:0200523 ! concentration of carotene in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200421 name: concentration of triterpenoid in material entity def: "The concentration of triterpenoid when measured in some material entity." [] synonym: "material entity triterpenoid 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: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:0200268 ! concentration of flavonoids 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:0200005 ! concentration of carbohydrate in material entity 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:0200714 ! concentration of alditol 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:0200714 ! concentration of alditol 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:0200714 ! concentration of alditol 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:0200196 ! concentration of carotenoid in material entity 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:0200184 ! concentration of vitamin B1 in material entity is_a: CDNO:0200566 ! concentration of organic chloride salt 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: CDNO:0200544 name: concentration of dietary calcium in material entity def: "The concentration of dietary calcium when measured in some material entity." [] synonym: "material entity dietary calcium concentration" EXACT [] 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:0200545 name: concentration of inorganic calcium salt in material entity def: "The concentration of inorganic calcium salt when measured in some material entity." [] synonym: "material entity inorganic calcium salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200544 ! concentration of dietary calcium in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200547 name: concentration of calcium carbonate in material entity def: "The concentration of calcium carbonate when measured in some material entity." [] synonym: "material entity calcium carbonate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200549 name: concentration of calcium sulfate in material entity def: "The concentration of calcium sulfate when measured in some material entity." [] synonym: "material entity calcium sulfate concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200551 name: concentration of calcium hydroxide in material entity def: "The concentration of calcium hydroxide when measured in some material entity." [] synonym: "material entity calcium hydroxide concentration" EXACT [] is_a: CDNO:0200545 ! concentration of inorganic calcium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200559 name: concentration of dietary chlorine in material entity def: "The concentration of dietary chlorine when measured in some material entity." [] synonym: "material entity dietary chlorine concentration" EXACT [] 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:0200560 name: concentration of inorganic chloride in material entity def: "The concentration of inorganic chloride when measured in some material entity." [] synonym: "material entity inorganic chloride concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity is_a: CDNO:0200175 ! concentration of salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200564 name: concentration of potassium chloride in material entity def: "The concentration of potassium chloride when measured in some material entity." [] synonym: "material entity potassium chloride concentration" EXACT [] is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity is_a: CDNO:0200593 ! concentration of inorganic potassium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200565 name: concentration of lithium chloride in material entity def: "The concentration of lithium chloride when measured in some material entity." [] synonym: "material entity lithium chloride concentration" EXACT [] is_a: CDNO:0200560 ! concentration of inorganic chloride in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200566 name: concentration of organic chloride salt in material entity def: "The concentration of organic chloride salt when measured in some material entity." [] synonym: "material entity organic chloride salt concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity is_a: CDNO:0200175 ! concentration of salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200567 name: concentration of organochlorine compound in material entity def: "The concentration of organochlorine compound when measured in some material entity." [] synonym: "material entity organochlorine compound concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200568 name: concentration of hydrogen chloride in material entity def: "The concentration of hydrogen chloride when measured in some material entity." [] synonym: "material entity hydrogen chloride concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200569 name: concentration of hypochlorite in material entity def: "The concentration of hypochlorite when measured in some material entity." [] synonym: "material entity hypochlorite concentration" EXACT [] is_a: CDNO:0200139 ! concentration of chloride in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200570 name: concentration of dietary magnesium in material entity def: "The concentration of dietary magnesium when measured in some material entity." [] synonym: "material entity dietary magnesium concentration" EXACT [] 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:0200571 name: concentration of inorganic magnesium salt in material entity def: "The concentration of inorganic magnesium salt when measured in some material entity." [] synonym: "material entity inorganic magnesium salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200570 ! concentration of dietary magnesium in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200574 name: concentration of magnesium hydroxide in material entity def: "The concentration of magnesium hydroxide when measured in some material entity." [] synonym: "material entity magnesium hydroxide concentration" EXACT [] is_a: CDNO:0200571 ! concentration of inorganic magnesium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200578 name: concentration of dietary phosphorus in material entity def: "The concentration of dietary phosphorus when measured in some material entity." [] synonym: "material entity dietary phosphorus concentration" EXACT [] 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:0200579 name: concentration of phosphoric acid in material entity def: "The concentration of phosphoric acid when measured in some material entity." [] synonym: "material entity phosphoric acid concentration" EXACT [] is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200580 name: concentration of inorganic phosphate salt in material entity def: "The concentration of inorganic phosphate salt when measured in some material entity." [] synonym: "material entity inorganic phosphate salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200578 ! concentration of dietary phosphorus in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200581 name: concentration of sodium phosphate in material entity def: "The concentration of sodium phosphate when measured in some material entity." [] synonym: "material entity sodium phosphate concentration" EXACT [] is_a: CDNO:0200580 ! concentration of inorganic phosphate salt in material entity is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200592 name: concentration of dietary potassium in material entity def: "The concentration of dietary potassium when measured in some material entity." [] synonym: "material entity dietary potassium concentration" EXACT [] 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:0200593 name: concentration of inorganic potassium salt in material entity def: "The concentration of inorganic potassium salt when measured in some material entity." [] synonym: "material entity inorganic potassium salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200592 ! concentration of dietary potassium in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200599 name: concentration of dietary sodium in material entity def: "The concentration of dietary sodium when measured in some material entity." [] synonym: "material entity dietary sodium concentration" EXACT [] 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:0200600 name: concentration of inorganic sodium salt in material entity def: "The concentration of inorganic sodium salt when measured in some material entity." [] synonym: "material entity inorganic sodium salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200599 ! concentration of dietary sodium in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200603 name: concentration of sodium sulfate in material entity def: "The concentration of sodium sulfate when measured in some material entity." [] synonym: "material entity sodium sulfate concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200604 name: concentration of sodium hydrogensulfite in material entity def: "The concentration of sodium hydrogensulfite when measured in some material entity." [] synonym: "material entity sodium hydrogensulfite concentration" EXACT [] is_a: CDNO:0200603 ! concentration of sodium sulfate in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200609 name: concentration of sodium fluoride in material entity def: "The concentration of sodium fluoride when measured in some material entity." [] synonym: "material entity sodium fluoride concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200610 name: concentration of sodium hydroxide in material entity def: "The concentration of sodium hydroxide when measured in some material entity." [] synonym: "material entity sodium hydroxide concentration" EXACT [] is_a: CDNO:0200600 ! concentration of inorganic sodium salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200613 name: concentration of organic sodium salt in material entity def: "The concentration of organic sodium salt when measured in some material entity." [] synonym: "material entity organic sodium salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200599 ! concentration of dietary sodium in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200619 name: concentration of dietary sulfur in material entity def: "The concentration of dietary sulfur when measured in some material entity." [] synonym: "material entity dietary sulfur concentration" EXACT [] 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:0200621 name: concentration of inorganic sulfate salt in material entity def: "The concentration of inorganic sulfate salt when measured in some material entity." [] synonym: "material entity inorganic sulfate salt concentration" EXACT [] is_a: CDNO:0200175 ! concentration of salt in material entity is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200623 name: concentration of iron(2+) sulfate (anhydrous) in material entity def: "The concentration of iron(2+) sulfate (anhydrous) when measured in some material entity." [] synonym: "material entity iron(2+) sulfate (anhydrous) concentration" EXACT [] is_a: CDNO:0200621 ! concentration of inorganic sulfate salt in material entity is_a: CDNO:0200652 ! concentration of inorganic iron salt in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200626 name: concentration of organic sulfate in material entity def: "The concentration of organic sulfate when measured in some material entity." [] synonym: "material entity organic sulfate concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200627 name: concentration of organosulfur compound in material entity def: "The concentration of organosulfur compound when measured in some material entity." [] synonym: "material entity organosulfur compound concentration" EXACT [] is_a: CDNO:0200619 ! concentration of dietary sulfur in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200629 name: concentration of glutathione in material entity def: "The concentration of glutathione when measured in some material entity." [] synonym: "material entity glutathione concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200631 name: concentration of dimethyl sulfoxide in material entity def: "The concentration of dimethyl sulfoxide when measured in some material entity." [] synonym: "material entity dimethyl sulfoxide concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200638 name: concentration of sulfur dioxide in material entity def: "The concentration of sulfur dioxide when measured in some material entity." [] synonym: "material entity sulfur dioxide concentration" EXACT [] is_a: CDNO:0200627 ! concentration of organosulfur compound in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200642 name: concentration of dietary copper in material entity def: "The concentration of dietary copper when measured in some material entity." [] synonym: "material entity dietary copper 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:0200645 name: concentration of dietary fluorine in material entity def: "The concentration of dietary fluorine when measured in some material entity." [] synonym: "material entity dietary fluorine 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:0200651 name: concentration of dietary iron in material entity def: "The concentration of dietary iron when measured in some material entity." [] synonym: "material entity dietary iron 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:0200652 name: concentration of inorganic iron salt in material entity def: "The concentration of inorganic iron salt when measured in some material entity." [] synonym: "material entity inorganic iron salt concentration" EXACT [] is_a: CDNO:0200651 ! concentration of dietary iron in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200694 name: concentration of gum in material entity def: "The concentration of gum when measured in some material entity." [] synonym: "material entity gum concentration" EXACT [] xref: INFOODs:GUMS is_a: CDNO:0200006 ! concentration of polysaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200697 name: concentration of carrageenan in material entity def: "The concentration of carrageenan when measured in some material entity." [] synonym: "material entity carrageenan concentration" EXACT [] is_a: CDNO:0200626 ! concentration of organic sulfate in material entity is_a: CDNO:0200694 ! concentration of gum in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200702 name: concentration of ketose in material entity def: "The concentration of ketose when measured in some material entity." [] synonym: "material entity ketose concentration" EXACT [] is_a: CDNO:0200012 ! concentration of monosaccharide in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200703 name: concentration of ketohexose in material entity def: "The concentration of ketohexose when measured in some material entity." [] synonym: "material entity ketohexose concentration" EXACT [] is_a: CDNO:0200702 ! concentration of ketose in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200714 name: concentration of alditol in material entity def: "The concentration of alditol when measured in some material entity." [] synonym: "material entity alditol concentration" EXACT [] is_a: CDNO:0200444 ! concentration of polyol in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200731 name: concentration of curcumin in material entity def: "The concentration of curcumin when measured in some material entity." [] synonym: "material entity curcumin concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity is_a: CDNO:0201038 ! concentration of diarylheptanoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200735 name: concentration of stilbenol in material entity def: "The concentration of stilbenol when measured in some material entity." [] synonym: "material entity stilbenol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity is_a: CDNO:0200258 ! concentration of stilbenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200750 name: concentration of benzenediols in material entity def: "The concentration of benzenediols when measured in some material entity." [] synonym: "material entity benzenediols concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200757 name: concentration of hydroquinone in material entity def: "The concentration of hydroquinone when measured in some material entity." [] synonym: "material entity hydroquinone concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200758 name: concentration of dopamine in material entity def: "The concentration of dopamine when measured in some material entity." [] synonym: "material entity dopamine concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200759 name: concentration of resorcinol in material entity def: "The concentration of resorcinol when measured in some material entity." [] synonym: "material entity resorcinol concentration" EXACT [] is_a: CDNO:0200750 ! concentration of benzenediols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200781 name: concentration of serotonin in material entity def: "The concentration of serotonin when measured in some material entity." [] synonym: "material entity serotonin concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200785 name: concentration of biphenyl-2-ol in material entity def: "The concentration of biphenyl-2-ol when measured in some material entity." [] synonym: "material entity biphenyl-2-ol concentration" EXACT [] is_a: CDNO:0200220 ! concentration of phenols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200793 name: concentration of anthoxanthin in material entity def: "The concentration of anthoxanthin when measured in some material entity." [] synonym: "material entity anthoxanthin 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:0200794 name: concentration of flavones in material entity def: "The concentration of flavones when measured in some material entity." [] synonym: "material entity flavones concentration" EXACT [] is_a: CDNO:0200793 ! concentration of anthoxanthin in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200797 name: concentration of hydroxyflavone in material entity def: "The concentration of hydroxyflavone when measured in some material entity." [] synonym: "material entity hydroxyflavone 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:0200826 name: concentration of flavonols in material entity def: "The concentration of flavonols when measured in some material entity." [] synonym: "material entity flavonols concentration" EXACT [] is_a: CDNO:0200797 ! concentration of hydroxyflavone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200847 name: concentration of hydroxyflavanone in material entity def: "The concentration of hydroxyflavanone when measured in some material entity." [] synonym: "material entity hydroxyflavanone concentration" EXACT [] is_a: CDNO:0200273 ! concentration of flavanone in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200856 name: concentration of equol in material entity def: "The concentration of equol when measured in some material entity." [] synonym: "material entity equol 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:0200899 name: concentration of resveratrol in material entity def: "The concentration of resveratrol when measured in some material entity." [] synonym: "material entity resveratrol concentration" EXACT [] is_a: CDNO:0200221 ! concentration of polyphenol in material entity is_a: CDNO:0200735 ! concentration of stilbenol in material entity is_a: CDNO:0200750 ! concentration of benzenediols in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0200957 name: concentration of diosgenin in material entity def: "The concentration of diosgenin when measured in some material entity." [] synonym: "material entity diosgenin concentration" EXACT [] is_a: CDNO:0200421 ! concentration of triterpenoid in material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CDNO:0201005 name: concentration of geraniol in material entity def: "The concentration of geraniol when measured in some material entity." [] synonym: "material entity geraniol 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:0201006 name: concentration of all-trans-retinal in material entity def: "The concentration of all-trans-retinal when measured in some material entity." [] synonym: "material entity all-trans-retinal 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:0201038 name: concentration of diarylheptanoid in material entity def: "The concentration of diarylheptanoid when measured in some material entity." [] synonym: "material entity diarylheptanoid concentration" EXACT [] is_a: CDNO:0200268 ! concentration of flavonoids 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:51454 ! cyclopropanes 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 relationship: is_conjugate_base_of CHEBI:192486 ! ciprofloxacin(1+) relationship: is_tautomer_of CHEBI:192484 ! ciprofloxacin zwitterion 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 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 term definition: Food additive; technological purpose(s): antioxidant. xref: Codex:\:301 xref: Europe:\:301 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3244 is_a: CHEBI:176783 ! vitamin C is_a: CHEBI:38700 ! organic sodium salt is_a: FOODON:03412972 ! food additive property_value: hasSynonym "sodium l-ascorbate" 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:1224 name: 2-nitrofluorene namespace: chebi_ontology def: "A nitroarene that is fluorene substituted by a nitro group at position 2." [] subset: 3_STAR synonym: "2-nitro-9H-fluorene" EXACT IUPAC_NAME [IUPAC] synonym: "2-Nitrofluorene" EXACT [KEGG_COMPOUND] synonym: "NF" RELATED [KEGG_COMPOUND] synonym: "Nitrofluorene" RELATED [ChemIDplus] xref: Beilstein:1877983 {source="Beilstein"} xref: CAS:607-57-8 {source="KEGG COMPOUND"} xref: CAS:607-57-8 {source="ChemIDplus"} xref: CAS:607-57-8 {source="NIST Chemistry WebBook"} xref: KEGG:C10923 xref: LINCS:LSM-37230 xref: PMID:10366768 {source="Europe PMC"} xref: PMID:23128813 {source="Europe PMC"} xref: Reaxys:1877983 {source="Reaxys"} xref: Wikipedia:2-Nitrofluorene is_a: CHEBI:51132 ! nitroarene relationship: has_functional_parent CHEBI:28266 ! fluorene relationship: has_role CHEBI:25435 ! mutagen 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 "C13H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFOHWECQTFIEIX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.21610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1" 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 is_a: CHEBI:57560 ! long-chain 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 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: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: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:139120 name: carotenoid beta-end derivative 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: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: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 zwitterion 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 def: "A palmitate ester of retinol with undefined geometry about the C=C bonds." [] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3767 is_a: CHEBI:12777 ! vitamin A is_a: CHEBI:25835 ! hexadecanoate ester 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 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 is_a: CHEBI:51688 ! enal [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" [] 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 chemical 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 "31.998" 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 [] synonym: "(1,2-beta-D-fructosyl)n" RELATED [] synonym: "(2,1-beta-D-Fructosyl)n" RELATED [] synonym: "(2,1-beta-D-fructosyl)n" RELATED [] synonym: "(2->1)-beta-D-fructofuranan" EXACT [] synonym: "Inulin" EXACT [] xref: CAS:9005-80-5 xref: DrugBank:DB00638 xref: KEGG:C03323 xref: KEGG:D00171 xref: KEGG:G10497 is_a: CHEBI:28796 ! 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: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 is_a: CHEBI:33839 ! macromolecule 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 ! omega-6 fatty acid is_a: CHEBI:36306 ! icosa-5,8,11,14-tetraenoic acid relationship: has_parent_hydride CHEBI:37834 ! (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite relationship: is_conjugate_acid_of CHEBI:32395 ! arachidonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZXBAPSDXZZRGB-DOFZRALJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" xsd:string 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: PMID:32568414 {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 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 [] synonym: "all-trans-lycopene" RELATED [] synonym: "LYCOPENE" EXACT [] synonym: "Lycopene" EXACT [] synonym: "psi,psi-carotene" EXACT [] xref: Beilstein:1730097 xref: CAS:502-65-8 xref: Codex:\:160e xref: COMe:MOL000048 xref: Drug_Central:4617 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 xref: MetaCyc:CPD1F-114 xref: PDBeChem:LYC xref: PMID:10443333 xref: PMID:10493308 xref: PMID:10620348 xref: PMID:10720168 xref: PMID:10837319 xref: PMID:11117277 xref: PMID:11137891 xref: PMID:12239422 xref: PMID:12726756 xref: PMID:12792623 xref: PMID:12910307 xref: PMID:13129444 xref: PMID:15054415 xref: PMID:15065899 xref: PMID:15341191 xref: PMID:1550343 xref: PMID:15830922 xref: PMID:16194683 xref: PMID:16549453 xref: PMID:24397737 xref: PMID:7616301 xref: PMID:9100211 xref: Reaxys:1730097 xref: Wikipedia:Lycopene is_a: CHEBI:35162 ! acyclic carotene 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:0000412 http://purl.obolibrary.org/obo/cdno.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 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: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 [] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT [] synonym: "3,3',4',5,7-pentahydroxyflavone" RELATED [] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [] synonym: "Quercetin" EXACT [] synonym: "sophoretin" RELATED [] synonym: "xanthaurine" RELATED [] xref: Beilstein:317313 xref: CAS:117-39-5 xref: Drug_Central:3514 xref: DrugBank:DB04216 xref: FooDB:FDB011904 xref: Gmelin:579210 xref: HMDB:HMDB0005794 xref: KEGG:C00389 xref: KNApSAcK:C00004631 xref: LINCS:LSM-4199 xref: LIPID_MAPS_instance:LMPK12110004 xref: MetaCyc:CPD-520 xref: Patent:KR20120121684 xref: Patent:US2013012577 xref: PDBeChem:QUE xref: PMID:16226777 xref: PMID:17015250 xref: PMID:17135030 xref: PMID:17426744 xref: PMID:18096136 xref: PMID:18484521 xref: PMID:18549926 xref: PMID:18564899 xref: PMID:18579649 xref: PMID:18785622 xref: PMID:19043800 xref: PMID:19461927 xref: PMID:22920589 xref: PMID:23342112 xref: PMID:23359794 xref: PMID:27565033 xref: PMID:27589790 xref: PMID:27591927 xref: PMID:27704720 xref: Reaxys:317313 xref: Wikipedia:Quercetin is_a: CHEBI:28802 ! flavonols 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 "302.238" 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: 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: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 [] synonym: "Menaquinone" EXACT [] synonym: "menaquinone-n" RELATED [] synonym: "Menatetrenone" RELATED [] synonym: "MK-n" RELATED [] synonym: "vitamin K2" RELATED [] xref: CAS:11032-49-8 xref: KEGG:C00828 xref: Wikipedia:Vitamin_K2 is_a: CHEBI:28384 ! vitamin K 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 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 chemical component is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives is_a: FOODON:03420152 ! carbohydrate extract, concentrate, or isolate 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: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: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 chemical component is_a: CHEBI:46662 ! mineral relationship: has_role CHEBI:33284 ! nutrient 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: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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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: "2-hydroxybenzoic acid" RELATED [] 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: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 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 [] synonym: "2-Hydroxybiphenyl" RELATED [] synonym: "2-Phenylphenol" RELATED [] synonym: "[1,1'-biphenyl]-2-ol" EXACT [] synonym: "biphenyl-2-ol" EXACT [] synonym: "o-diphenylol" RELATED [] synonym: "o-hydroxybiphenyl" RELATED [] synonym: "o-hydroxydiphenyl" RELATED [] synonym: "o-phenylphenol" RELATED [] synonym: "Orthophenyl phenol" RELATED [] xref: CAS:90-43-7 xref: Drug_Central:4768 xref: HMDB:HMDB0032582 xref: KEGG:C02499 xref: KEGG:D08367 xref: PMID:14753781 xref: PMID:23156781 xref: PMID:23665931 xref: PMID:24525378 xref: PPDB:1340 xref: Reaxys:606907 xref: UM-BBD_compID:c0269 xref: Wikipedia:Biphenyl-2-ol 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 "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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:17045 name: dinitrogen oxide 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 term definition: Food additive; technological purpose(s): antioxidant, foaming agent, packaging gas, propellant. xref: Codex:\:942 xref: Europe:\:942 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3174 is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35196 ! nitrogen oxide 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:0000024 ! dietary fluorine 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: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 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: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:13908815 {source="Europe PMC"} xref: PMID:15784278 {source="Europe PMC"} xref: PMID:17447557 {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 5'-triphoshate 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" RELATED [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 5'-triphoshate(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 ! omega-6 fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:83038 ! Daphnia galeata metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:30245 ! linoleate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H32O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYHQOLUKZRVURQ-HZJYTTRNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "280.44550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:17354 name: 16beta-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:11334 alt_id: CHEBI:19166 alt_id: CHEBI:779 def: "A 16-hydroxy steroid in which the hydroxy group at position 16 has a beta-configuration." [] subset: 3_STAR synonym: "16beta-hydroxy steroids" RELATED [ChEBI] synonym: "16beta-Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "a 16beta-hydroxysteroid" RELATED [UniProt] xref: KEGG:C03050 xref: MetaCyc:16-BETA-HYDROXYSTEROID is_a: CHEBI:36840 ! 16-hydroxy steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H31OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "275.23749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C([C@H](C3)O)*)(C)CC1)CCC4C2(CCCC4)C" xsd:string [Term] id: CHEBI:17356 name: 2-acetamidofluorene namespace: chebi_ontology alt_id: CHEBI:11494 alt_id: CHEBI:19431 alt_id: CHEBI:40645 alt_id: CHEBI:981 def: "The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic derivative of fluorene." [] subset: 3_STAR synonym: "2-(Acetylamino)fluorene" RELATED [ChemIDplus] synonym: "2-AAF" RELATED [NIST_Chemistry_WebBook] synonym: "2-Acetamidofluorene" EXACT [KEGG_COMPOUND] synonym: "2-acetamidofluorene" EXACT [UniProt] synonym: "2-Acetaminofluorene" RELATED [ChemIDplus] synonym: "2-Acetoaminofluorene" RELATED [ChemIDplus] synonym: "2-Acetylaminofluorene" RELATED [ChemIDplus] synonym: "2-ACETYLAMINOFLUORENE-3-YL" RELATED [PDBeChem] synonym: "2-FAA" RELATED [NIST_Chemistry_WebBook] synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-2-Fluorenylacetamide" RELATED [KEGG_COMPOUND] synonym: "N-Acetyl-2-aminofluorene" RELATED [ChemIDplus] synonym: "N-fluoren-2-ylacetamide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2807677 {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: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 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 [] synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT [] synonym: "(2E)-geraniol" RELATED [] synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" RELATED [] synonym: "(E)-geraniol" RELATED [] synonym: "(E)-nerol" RELATED [] synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" RELATED [] synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" RELATED [] synonym: "Geraniol" EXACT [] synonym: "geranyl alcohol" RELATED [] synonym: "lemonol" RELATED [] synonym: "t-geraniol" RELATED [] synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" RELATED [] synonym: "trans-geraniol" RELATED [] xref: Beilstein:1722456 xref: BPDB:2374 xref: CAS:106-24-1 xref: Gmelin:185248 xref: KEGG:C01500 xref: KNApSAcK:C00000845 xref: LIPID_MAPS_instance:LMPR0102010016 xref: PMID:18824010 xref: PMID:20573166 xref: PMID:23102596 xref: PMID:23108028 xref: PMID:23168261 xref: PMID:23200656 xref: PMID:23399806 xref: PMID:23415329 xref: PMID:23499697 xref: PMID:23510343 xref: VSDB:2374 xref: Wikipedia:Geraniol is_a: CHEBI:26873 ! terpenoid 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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: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/cdno.owl 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 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 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 [] synonym: "1,4-Dihydroxybenzene" RELATED [] synonym: "4-Hydroxyphenol" RELATED [] synonym: "Benzene-1,4-diol" RELATED [] synonym: "benzene-1,4-diol" EXACT [] synonym: "Eldoquin" RELATED [] synonym: "Hydroquinone" EXACT [] synonym: "hydroquinone" EXACT [] synonym: "p-Benzenediol" RELATED [] synonym: "p-Hydroquinone" RELATED [] synonym: "p-hydroxyphenol" RELATED [] synonym: "Quinol" RELATED [] xref: Beilstein:605970 xref: CAS:123-31-9 xref: Drug_Central:3282 xref: Gmelin:2742 xref: HMDB:HMDB0002434 xref: KEGG:C00530 xref: KEGG:C15603 xref: KEGG:D00073 xref: KNApSAcK:C00002656 xref: MetaCyc:HYDROQUINONE xref: PMID:11170505 xref: PMID:12213471 xref: PMID:1395635 xref: PMID:15618234 xref: PMID:15894107 xref: PMID:1899343 xref: PMID:19148301 xref: PMID:24407054 xref: PMID:24858384 xref: PMID:25586344 xref: PPDB:1503 xref: Reaxys:605970 xref: UM-BBD_compID:c0091 xref: Wikipedia:Hydroquinone 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/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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [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 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:176840 name: vitamin B5 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-5" RELATED [ChEBI] synonym: "vitamin B5" EXACT [ChEBI] synonym: "vitamin B5 vitamer" RELATED [ChEBI] synonym: "vitamin B5 vitamers" RELATED [ChEBI] synonym: "vitamins B5" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:176841 name: vitamin B7 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms." [] subset: 3_STAR synonym: "vitamin B-7" RELATED [ChEBI] synonym: "vitamin B7" EXACT [ChEBI] synonym: "vitamin B7 vitamer" RELATED [ChEBI] synonym: "vitamin B7 vitamers" RELATED [ChEBI] synonym: "vitamins B7" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin 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)." [] 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] is_a: CHEBI:75769 ! B vitamin [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 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12Cl2N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WIIZWVCIJKGZOK-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.01233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:17716 name: lactose namespace: chebi_ontology alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:14497 alt_id: CHEBI:22460 alt_id: CHEBI:22760 alt_id: CHEBI:25005 alt_id: CHEBI:27755 alt_id: CHEBI:613009 def: "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] subset: 3_STAR synonym: "(+)-lactose" RELATED [NIST_Chemistry_WebBook] synonym: "(Gal)1 (Glc)1" RELATED [KEGG_GLYCAN] synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC] synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG_COMPOUND] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "beta-Gal1,4-Glc" RELATED [ChEBI] synonym: "D-lactose" RELATED [ChemIDplus] synonym: "Galbeta1-4Glc" RELATED [ChEBI] synonym: "Lac" RELATED [JCBN] synonym: "lactobiose" RELATED [NIST_Chemistry_WebBook] synonym: "lactose" EXACT [UniProt] synonym: "Laktobiose" RELATED [ChEBI] synonym: "Laktose" RELATED [ChEBI] synonym: "Milchzucker" RELATED [ChEBI] synonym: "Milk sugar" RELATED [KEGG_COMPOUND] synonym: "milk sugar" RELATED [NIST_Chemistry_WebBook] synonym: "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: Beilstein:1292745 {source="Beilstein"} xref: CAS:63-42-3 {source="NIST Chemistry WebBook"} xref: CAS:63-42-3 {source="ChemIDplus"} xref: CAS:63-42-3 {source="KEGG COMPOUND"} xref: GlyGen:G74621DY xref: GlyTouCan:G74621DY xref: Gmelin:882872 {source="Gmelin"} xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 {source="Europe PMC"} xref: PMID:17329833 {source="Europe PMC"} xref: PMID:18300214 {source="Europe PMC"} xref: PMID:19053747 {source="ChEMBL"} xref: PMID:19846069 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:20094999 {source="Europe PMC"} xref: PMID:20503067 {source="Europe PMC"} xref: PMID:20699559 {source="Europe PMC"} xref: PMID:20873837 {source="Europe PMC"} xref: PMID:20961532 {source="Europe PMC"} xref: PMID:21403918 {source="Europe PMC"} xref: PMID:2432147 {source="Europe PMC"} xref: PMID:2456994 {source="Europe PMC"} xref: PMID:28690131 {source="Europe PMC"} xref: PMID:28807538 {source="Europe PMC"} xref: PMID:6194884 {source="Europe PMC"} xref: PMID:7574700 {source="Europe PMC"} xref: Reaxys:1292745 {source="Reaxys"} is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUBGYTABKSRVRQ-QKKXKWKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI: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." [] 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 [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 cyclic ketone that consists of cyclohexane bearing a single oxo substituent." [] subset: 3_STAR synonym: "CYCLOHEXANONE" EXACT [PDBeChem] synonym: "Cyclohexanone" EXACT [KEGG_COMPOUND] synonym: "cyclohexanone" EXACT [UniProt] synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC] synonym: "Cyclohexyl ketone" RELATED [ChemIDplus] synonym: "Ketocyclohexane" RELATED [HMDB] synonym: "Ketohexamethylene" RELATED [ChemIDplus] synonym: "Oxocyclohexane" RELATED [HMDB] xref: CAS:108-94-1 {source="KEGG COMPOUND"} xref: CAS:108-94-1 {source="ChemIDplus"} xref: CAS:108-94-1 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02060 xref: HMDB:HMDB0003315 xref: KEGG:C00414 xref: MetaCyc:CYCLOHEXANONE xref: Patent:GB310055 xref: Patent:US2223493 xref: Patent:US2223494 xref: Patent:US2285914 xref: PDBeChem:CYH xref: PMID:20928898 {source="Europe PMC"} xref: PMID:21556397 {source="Europe PMC"} xref: PMID:21647476 {source="Europe PMC"} xref: PMID:21766129 {source="Europe PMC"} xref: PMID:7814101 {source="Europe PMC"} xref: PPDB:1308 xref: Reaxys:385735 {source="Reaxys"} xref: UM-BBD_compID:c0195 {source="UM-BBD"} xref: Wikipedia:Cyclohexanone is_a: CHEBI:23482 ! cyclohexanones relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JHIVVAPYMSGYDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.14300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCCCC1" xsd:string [Term] id: CHEBI:17855 name: triglyceride namespace: chebi_ontology alt_id: CHEBI:15255 alt_id: CHEBI:27085 alt_id: CHEBI:9664 def: "Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids." [] subset: 3_STAR synonym: "a triacylglycerol" RELATED [UniProt] synonym: "Triacylglycerol" RELATED [KEGG_COMPOUND] synonym: "triacylglycerols" RELATED [LIPID_MAPS] synonym: "Triglycerid" RELATED [ChEBI] synonym: "Triglyceride" EXACT [KEGG_COMPOUND] synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC] synonym: "triglycerides" RELATED [ChEBI] synonym: "Triglyzerid" RELATED [ChEBI] xref: KEGG:C00422 xref: LIPID_MAPS_class:LMGL0301 {source="LIPID MAPS"} xref: PMID:2474544 {source="Europe PMC"} is_a: CHEBI:47778 ! glyceride is_a: CHEBI:76579 ! triradylglycerol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O6R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.10030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.00861" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(=O)OCC(COC([*])=O)OC([*])=O" xsd:string 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:17865 name: 4-methyl-2-oxopentanoate namespace: chebi_ontology alt_id: CHEBI:12020 alt_id: CHEBI:20438 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid." [] subset: 3_STAR synonym: "2-Oxoisocaproate" RELATED [KEGG_COMPOUND] synonym: "4-methyl-2-oxopentanoate" EXACT [UniProt] synonym: "4-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-ketoisocaproate" RELATED [ChEBI] xref: Beilstein:3904096 {source="Beilstein"} xref: KEGG:C00233 xref: Reaxys:3904096 {source="Reaxys"} is_a: CHEBI:191201 ! branched-chain keto acid anion is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:48430 ! 4-methyl-2-oxopentanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKAJNAXTPSGJCU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.13386" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.05572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(=O)C([O-])=O" xsd:string [Term] id: CHEBI:17879 name: 4-hydroxybenzoate namespace: chebi_ontology alt_id: CHEBI:12003 alt_id: CHEBI:20397 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "4-hydroxybenzoate" EXACT [UniProt] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus] xref: Beilstein:3589159 {source="Beilstein"} xref: CAS:456-23-5 {source="ChemIDplus"} xref: Gmelin:326508 {source="Gmelin"} xref: KEGG:C00156 xref: Reaxys:3589159 {source="Reaxys"} xref: UM-BBD_compID:c0104 {source="UM-BBD"} is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30763 ! 4-hydroxybenzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FJKROLUGYXJWQN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)C([O-])=O" xsd:string [Term] id: CHEBI:17883 name: hydrogen chloride namespace: chebi_ontology alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." [] comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator. subset: 3_STAR synonym: "[HCl]" RELATED [IUPAC] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "chlorure d'hydrogene" RELATED [ChEBI] synonym: "Chlorwasserstoff" RELATED [ChEBI] synonym: "cloruro de hidrogeno" RELATED [ChEBI] synonym: "HCl" RELATED [KEGG_COMPOUND] synonym: "hydrochloric acid" RELATED [ChemIDplus] synonym: "Hydrochloride" RELATED [KEGG_COMPOUND] synonym: "Hydrogen chloride" EXACT [KEGG_COMPOUND] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenchlorid" RELATED [ChEBI] synonym: "Wasserstoffchlorid" RELATED [ChEBI] xref: CAS:7647-01-0 {source="NIST Chemistry WebBook"} xref: CAS:7647-01-0 {source="KEGG COMPOUND"} xref: CAS:7647-01-0 {source="ChemIDplus"} xref: Codex:\:507 xref: Drug_Central:4568 {source="DrugCentral"} xref: Europe:\:507 xref: Gmelin:322 {source="Gmelin"} xref: HMDB:HMDB0002306 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3117 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 {source="Europe PMC"} xref: PMID:17492841 {source="Europe PMC"} xref: PMID:22804993 {source="Europe PMC"} xref: Reaxys:1098214 {source="Reaxys"} xref: Wikipedia:HCl xref: Wikipedia:Hydrochloric_acid is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:17996 ! chloride is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:17996 ! chloride relationship: is_conjugate_base_of CHEBI:50315 ! chloronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "36.46064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "35.97668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[H]" xsd:string property_value: IAO:0000118 "hydrochloric 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:17891 name: donor namespace: chebi_ontology alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." [] subset: 3_STAR synonym: "Donator" RELATED [ChEBI] synonym: "donneur" RELATED [ChEBI] synonym: "Donor" EXACT [KEGG_COMPOUND] xref: KEGG:C01351 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:17893 name: (2R)-2-hydroxy monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:10973 alt_id: CHEBI:18649 alt_id: CHEBI:309 def: "A 2-hydroxy monocarboxylic acid having (2R)-configuration." [] subset: 3_STAR synonym: "(2R)-2-hydroxy monocarboxylic acids" RELATED [ChEBI] synonym: "(2R)-Hydroxy-carboxylate" RELATED [KEGG_COMPOUND] synonym: "(R)-2-Hydroxyacid" RELATED [KEGG_COMPOUND] synonym: "(R)-2-Hydroxycarboxylic acid" RELATED [KEGG_COMPOUND] xref: KEGG:C02489 xref: KEGG:C15487 is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:58314 ! (2R)-2-hydroxy monocarboxylic acid anion relationship: is_enantiomer_of CHEBI:17375 ! (2S)-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 "75.04340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.00822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([*])C(O)=O" xsd:string [Term] id: CHEBI:17895 name: L-tyrosine namespace: chebi_ontology alt_id: CHEBI:13181 alt_id: CHEBI:21411 alt_id: CHEBI:46070 alt_id: CHEBI:46161 alt_id: CHEBI:6313 def: "An optically active form of tyrosine having L-configuration." [] subset: 3_STAR synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "(S)-(-)-Tyrosine" RELATED [HMDB] synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-Tyrosine" RELATED [HMDB] synonym: "4-hydroxy-L-phenylalanine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Tyrosin" RELATED [ChEBI] synonym: "L-Tyrosine" EXACT [KEGG_COMPOUND] synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Tyr" RELATED [ChEBI] synonym: "TYROSINE" RELATED [PDBeChem] synonym: "Tyrosine" RELATED [KEGG_COMPOUND] synonym: "Y" RELATED [ChEBI] xref: Beilstein:392441 {source="Beilstein"} xref: CAS:60-18-4 {source="ChemIDplus"} xref: CAS:60-18-4 {source="NIST Chemistry WebBook"} xref: CAS:60-18-4 {source="KEGG COMPOUND"} xref: Drug_Central:2786 {source="DrugCentral"} xref: DrugBank:DB00135 xref: ECMDB:ECMDB00158 xref: Gmelin:50929 {source="Gmelin"} xref: HMDB:HMDB0000158 xref: KEGG:C00082 xref: KEGG:D00022 xref: KNApSAcK:C00001397 xref: MetaCyc:TYR xref: PDBeChem:TYR xref: PMID:15171683 {source="Europe PMC"} xref: PMID:22360849 {source="Europe PMC"} xref: PMID:22402312 {source="Europe PMC"} xref: Reaxys:392441 {source="Reaxys"} xref: UM-BBD_compID:c0234 {source="UM-BBD"} xref: Wikipedia:Tyrosine xref: YMDB:YMDB00364 is_a: CHEBI:18186 ! tyrosine is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_functional_parent CHEBI:46209 ! L-tyrosinal relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:64416 ! EC 1.3.1.43 (arogenate dehydrogenase) inhibitor relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32762 ! L-tyrosinium relationship: is_enantiomer_of CHEBI:28479 ! D-tyrosine relationship: is_tautomer_of CHEBI:58315 ! L-tyrosine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:17898 name: all-trans-retinal name: all-trans-retinal namespace: chebi_ontology alt_id: CHEBI:12776 alt_id: CHEBI:22348 alt_id: CHEBI:8814 def: "A retinal in which all four exocyclic double bonds have E- (trans-) geometry." [] subset: 3_STAR synonym: "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT [] synonym: "all-E-retinal" RELATED [] synonym: "all-trans-retinal" EXACT [] synonym: "all-trans-retinaldehyde" RELATED [] synonym: "all-trans-retinene" RELATED [] synonym: "all-trans-vitamin A aldehyde" RELATED [] synonym: "axerophthal" RELATED [] synonym: "E-retinal" RELATED [] synonym: "retinal" RELATED [] synonym: "retinaldehyde" RELATED [] synonym: "retinene" RELATED [] synonym: "retinene 1" RELATED [] synonym: "retinyl aldehyde" RELATED [] synonym: "trans-retinal" RELATED [] synonym: "trans-vitamin A aldehyde" RELATED [] synonym: "vitamin A aldehyde" RELATED [] synonym: "vitamin A1 aldehyde" RELATED [] xref: CAS:116-31-4 xref: Chemspider:553582 xref: FooDB:FDB030668 xref: HMDB:HMDB0001358 xref: KEGG:C00376 xref: LIPID_MAPS_instance:LMPR01090002 xref: MetaCyc:RETINAL xref: PDBeChem:RET xref: PMID:12168520 xref: PMID:15500295 xref: PMID:15686550 xref: PMID:15724104 xref: PMID:16004575 xref: PMID:16054134 xref: PMID:16128572 xref: PMID:17326003 xref: PMID:21447403 xref: PMID:21995425 xref: PMID:22162152 xref: PMID:22198730 xref: PMID:22220722 xref: PMID:22417174 xref: PMID:22428905 xref: PMID:22431612 xref: PMID:22515697 xref: PMID:22529810 xref: PMID:22559266 xref: PMID:22621924 xref: PMID:22841964 xref: PMID:22879987 xref: PMID:26568132 xref: PMID:28780307 xref: PMID:31931077 xref: PMID:32212312 xref: PMID:32371567 xref: PMID:32492112 xref: PMID:33034385 xref: PMID:33334878 xref: Reaxys:1914183 xref: Wikipedia:Retinal is_a: CHEBI:26873 ! terpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H28O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCYCYZXNIZJOKI-OVSJKPMPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.21402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:17907 name: styrene oxide namespace: chebi_ontology alt_id: CHEBI:15124 alt_id: CHEBI:26798 alt_id: CHEBI:9298 def: "An epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group." [] subset: 3_STAR synonym: "(epoxyethyl)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-epoxy-1-phenylethane" RELATED [ChemIDplus] synonym: "1,2-epoxyethylbenzene" RELATED [ChemIDplus] synonym: "1-phenyl-1,2-epoxyethane" RELATED [ChemIDplus] synonym: "1-phenyloxirane" RELATED [ChemIDplus] synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,beta-epoxystyrene" RELATED [NIST_Chemistry_WebBook] synonym: "epoxyethylbenzene" RELATED [ChemIDplus] synonym: "epoxystyrene" RELATED [ChemIDplus] synonym: "phenethylene oxide" RELATED [ChemIDplus] synonym: "phenyl oxirane" RELATED [ChemIDplus] synonym: "phenylethylene oxide" RELATED [ChemIDplus] synonym: "phenyloxirane" RELATED [ChemIDplus] synonym: "styrene 7,8-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "styrene epoxide" RELATED [ChemIDplus] synonym: "Styrene oxide" EXACT [KEGG_COMPOUND] synonym: "styrene oxide" EXACT [UniProt] synonym: "Styrene-7,8-oxide" RELATED [KEGG_COMPOUND] synonym: "styrene-7,8-oxide" RELATED [ChemIDplus] synonym: "styryl oxide" RELATED [ChemIDplus] xref: Beilstein:108582 {source="Beilstein"} xref: CAS:96-09-3 {source="KEGG COMPOUND"} xref: CAS:96-09-3 {source="ChemIDplus"} xref: CAS:96-09-3 {source="NIST Chemistry WebBook"} xref: Gmelin:50213 {source="Gmelin"} xref: KEGG:C02083 xref: MetaCyc:2-Phenyloxirane xref: PMID:11551533 {source="Europe PMC"} xref: PMID:19245253 {source="Europe PMC"} xref: PMID:24320693 {source="Europe PMC"} xref: Reaxys:108582 {source="Reaxys"} xref: UM-BBD_compID:c0037 {source="UM-BBD"} xref: Wikipedia:Styrene_oxide is_a: CHEBI:32955 ! epoxide relationship: has_parent_hydride CHEBI:27452 ! styrene relationship: has_role CHEBI:76967 ! human xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AWMVMTVKBNGEAK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1OC1c1ccccc1" xsd:string [Term] id: CHEBI:17963 name: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine namespace: chebi_ontology alt_id: CHEBI:11263 alt_id: CHEBI:19059 alt_id: CHEBI:639 def: "A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4." [] subset: 3_STAR synonym: "1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT [KEGG_COMPOUND] synonym: "1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine" EXACT IUPAC_NAME [IUPAC] synonym: "MPTP" RELATED [KEGG_COMPOUND] xref: CAS:28289-54-5 {source="ChemIDplus"} xref: CAS:28289-54-5 {source="KEGG COMPOUND"} xref: KEGG:C04599 xref: PMID:21798732 {source="Europe PMC"} xref: PMID:21830164 {source="Europe PMC"} xref: PMID:22393538 {source="Europe PMC"} xref: PMID:23296790 {source="Europe PMC"} xref: Reaxys:133712 {source="Reaxys"} xref: Wikipedia:MPTP is_a: CHEBI:25340 ! methylpyridines is_a: CHEBI:26921 ! tetrahydropyridine is_a: CHEBI:38193 ! phenylpyridine relationship: has_role CHEBI:50910 ! neurotoxin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H15N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLRACCBDVIHHLZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.25424" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CCC(=CC1)c1ccccc1" xsd:string [Term] id: CHEBI:17967 name: urethane namespace: chebi_ontology alt_id: CHEBI:15295 alt_id: CHEBI:27225 alt_id: CHEBI:9892 def: "A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages." [] subset: 3_STAR synonym: "carbamic acid ethyl ester" RELATED [ChEBI] synonym: "Ethyl carbamate" RELATED [KEGG_COMPOUND] synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Urethane" EXACT [KEGG_COMPOUND] synonym: "urethane" EXACT [UniProt] xref: CAS:51-79-6 {source="KEGG COMPOUND"} xref: DrugBank:DB04827 xref: HMDB:HMDB0031219 xref: KEGG:C01537 xref: LINCS:LSM-37020 xref: PMID:15790490 {source="Europe PMC"} xref: PMID:24386880 {source="Europe PMC"} xref: Reaxys:635810 {source="Reaxys"} xref: Wikipedia:Ethyl_carbamate is_a: CHEBI:23003 ! carbamate ester relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:76946 ! fungal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JOYRKODLDBILNP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(N)=O" xsd:string [Term] id: CHEBI:17968 name: butyrate namespace: chebi_ontology alt_id: CHEBI:13924 alt_id: CHEBI:22946 def: "A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "1-butanoate" RELATED [ChEBI] synonym: "1-butyrate" RELATED [ChEBI] synonym: "1-propanecarboxylate" RELATED [ChEBI] synonym: "butanate" RELATED [ChEBI] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "butanoate" RELATED [ChEBI] synonym: "butanoate" RELATED [UniProt] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "butyrate" EXACT [IUPAC] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC] synonym: "n-butanoate" RELATED [ChEBI] synonym: "n-butyrate" RELATED [ChemIDplus] synonym: "propanecarboxylate" RELATED [ChEBI] synonym: "propylformate" RELATED [ChEBI] xref: Beilstein:3601060 {source="Beilstein"} xref: CAS:461-55-2 {source="ChemIDplus"} xref: Gmelin:324289 {source="Gmelin"} xref: KEGG:C00246 xref: MetaCyc:BUTYRIC_ACID xref: PMID:17190852 {source="Europe PMC"} xref: PMID:7496326 {source="Europe PMC"} xref: Reaxys:3601060 {source="Reaxys"} xref: UM-BBD_compID:c0035 {source="UM-BBD"} is_a: CHEBI:78115 ! fatty acid anion 4:0 relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30772 ! butyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FERIUCNNQQJTOY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.09718" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC([O-])=O" xsd:string [Term] id: CHEBI:17972 name: ribonucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:15047 alt_id: CHEBI:26559 alt_id: CHEBI:8846 subset: 3_STAR synonym: "Ribonucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "ribonucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C03802 is_a: CHEBI:17326 ! nucleoside 5'-triphoshate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O13P3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "373.063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.94908" xsd:string [Term] id: CHEBI:17992 name: sucrose namespace: chebi_ontology alt_id: CHEBI:15128 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:9314 def: "A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." [] comment: LanguaL term definition: Used when sucrose (e.g., cane sugar or beet sugar) is the major ingredient. Note: on a product label or in a recipe, 'sugar' means sucrose. subset: 3_STAR subset: subset_siren synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG_COMPOUND] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "Cane sugar" RELATED [KEGG_COMPOUND] synonym: "sacarosa" RELATED [ChEBI] synonym: "Saccharose" RELATED [KEGG_COMPOUND] synonym: "Sacharose" RELATED [ChEBI] synonym: "SUCROSE" EXACT [PDBeChem] synonym: "Sucrose" EXACT [KEGG_COMPOUND] synonym: "sucrose" EXACT [UniProt] synonym: "table sugar" RELATED [ChemIDplus] synonym: "White sugar" RELATED [HMDB] xref: Beilstein:90825 {source="Beilstein"} xref: CAS:57-50-1 {source="KEGG COMPOUND"} xref: CAS:57-50-1 {source="ChemIDplus"} xref: CAS:57-50-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:4610 {source="DrugCentral"} xref: DrugBank:DB02772 xref: Gmelin:97695 {source="Gmelin"} xref: HMDB:HMDB0000258 xref: http://www.langual.org/langual_thesaurus.asp?termid=C0210 xref: http://www.langual.org/langual_thesaurus.asp?termid=H0136 xref: http://www.langual.org/langual_thesaurus.asp?termid=H0158 xref: KEGG:C00089 xref: KEGG:D00025 xref: KEGG:D06533 xref: KEGG:G00370 xref: KNApSAcK:C00001151 xref: MetaCyc:SUCROSE xref: PDBeChem:SUC xref: PMID:11021636 {source="Europe PMC"} xref: PMID:11093712 {source="Europe PMC"} xref: PMID:11111003 {source="Europe PMC"} xref: PMID:12065720 {source="Europe PMC"} xref: PMID:12706980 {source="Europe PMC"} xref: PMID:13508893 {source="Europe PMC"} xref: PMID:15291457 {source="Europe PMC"} xref: PMID:15660210 {source="Europe PMC"} xref: PMID:15792978 {source="Europe PMC"} xref: PMID:15845855 {source="Europe PMC"} xref: PMID:16228482 {source="Europe PMC"} xref: PMID:16304615 {source="Europe PMC"} xref: PMID:16313996 {source="Europe PMC"} xref: PMID:16525719 {source="Europe PMC"} xref: PMID:16660545 {source="Europe PMC"} xref: PMID:16663947 {source="Europe PMC"} xref: PMID:16665852 {source="Europe PMC"} xref: PMID:17233733 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17597061 {source="Europe PMC"} xref: PMID:18625236 {source="Europe PMC"} xref: PMID:19199566 {source="Europe PMC"} xref: PMID:19726178 {source="Europe PMC"} xref: PMID:21703290 {source="Europe PMC"} xref: PMID:21972845 {source="Europe PMC"} xref: PMID:22085755 {source="Europe PMC"} xref: PMID:22311778 {source="Europe PMC"} xref: PMID:22404833 {source="Europe PMC"} xref: PMID:22751876 {source="Europe PMC"} xref: Reaxys:1435311 {source="Reaxys"} xref: Reaxys:90825 {source="Reaxys"} xref: SUBSET_SIREN:F15176 xref: Wikipedia:Sucrose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:24407 ! glycosyl glycoside is_a: FOODON:03420108 ! sugar relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZMRCDWAGMRECN-UGDNZRGBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string 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:17996 name: chloride namespace: chebi_ontology alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] subset: 3_STAR synonym: "Chloride" EXACT [KEGG_COMPOUND] synonym: "chloride" EXACT [UniProt] synonym: "chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CHLORIDE ION" RELATED [PDBeChem] synonym: "Chloride ion" RELATED [KEGG_COMPOUND] synonym: "Chloride(1-)" RELATED [ChemIDplus] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorine anion" RELATED [NIST_Chemistry_WebBook] synonym: "Cl(-)" RELATED [IUPAC] synonym: "Cl-" RELATED [KEGG_COMPOUND] xref: Beilstein:3587171 {source="Beilstein"} xref: CAS:16887-00-6 {source="ChemIDplus"} xref: CAS:16887-00-6 {source="NIST Chemistry WebBook"} xref: CAS:16887-00-6 {source="KEGG COMPOUND"} xref: Gmelin:14910 {source="Gmelin"} xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 {source="UM-BBD"} is_a: CDNO:0000016 ! dietary chlorine is_a: CHEBI:16042 ! halide anion is_a: CHEBI:33432 ! monoatomic chlorine relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17883 ! hydrogen chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:17997 name: dinitrogen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33266 ! diatomic nitrogen [Term] id: CHEBI:18019 name: L-lysine namespace: chebi_ontology alt_id: CHEBI:13135 alt_id: CHEBI:21351 alt_id: CHEBI:43950 alt_id: CHEBI:6264 def: "An L-alpha-amino acid; the L-isomer of lysine." [] subset: 3_STAR synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2,6-diaminohexanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha,epsilon-diaminocaproic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-lysine" RELATED [NIST_Chemistry_WebBook] synonym: "6-ammonio-L-norleucine" RELATED [PDBeChem] synonym: "K" RELATED [NIST_Chemistry_WebBook] synonym: "L-2,6-Diaminocaproic acid" RELATED [HMDB] synonym: "L-Lysin" RELATED [ChEBI] synonym: "L-Lysine" EXACT [KEGG_COMPOUND] synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC] synonym: "Lys" RELATED [NIST_Chemistry_WebBook] synonym: "lysina" RELATED INN [WHO_MedNet] synonym: "lysine" RELATED INN [WHO_MedNet] synonym: "Lysine acid" RELATED [KEGG_COMPOUND] synonym: "lysinum" RELATED INN [WHO_MedNet] xref: Beilstein:1722531 {source="Beilstein"} xref: CAS:56-87-1 {source="ChemIDplus"} xref: CAS:56-87-1 {source="NIST Chemistry WebBook"} xref: CAS:56-87-1 {source="KEGG COMPOUND"} xref: Drug_Central:1622 {source="DrugCentral"} xref: DrugBank:DB00123 xref: ECMDB:ECMDB00182 xref: Gmelin:364182 {source="Gmelin"} xref: HMDB:HMDB0000182 xref: KEGG:C00047 xref: KEGG:D02304 xref: KNApSAcK:C00001378 xref: MetaCyc:LYS xref: PMID:10930630 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17051348 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:22019452 {source="Europe PMC"} xref: PMID:22064742 {source="Europe PMC"} xref: PMID:22575419 {source="Europe PMC"} xref: PMID:22735334 {source="Europe PMC"} xref: PMID:23167968 {source="Europe PMC"} xref: PMID:23325920 {source="Europe PMC"} xref: PMID:23722415 {source="Europe PMC"} xref: PMID:24064214 {source="Europe PMC"} xref: PMID:24831709 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: PMID:8587651 {source="Europe PMC"} xref: Reaxys:1722531 {source="Reaxys"} xref: Wikipedia:Lysine xref: YMDB:YMDB00330 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:25094 ! lysine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32550 ! L-lysinate relationship: is_conjugate_base_of CHEBI:32551 ! L-lysinium(1+) relationship: is_enantiomer_of CHEBI:16855 ! D-lysine relationship: is_tautomer_of CHEBI:133538 ! L-lysine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:18022 name: thiocyanate namespace: chebi_ontology alt_id: CHEBI:15234 alt_id: CHEBI:24926 alt_id: CHEBI:26954 alt_id: CHEBI:45576 def: "A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid." [] subset: 3_STAR synonym: "[S-C#N](-)" RELATED [ChEBI] synonym: "N#C-S(-)" RELATED [ChEBI] synonym: "NCS-" RELATED [NIST_Chemistry_WebBook] synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "Rhodanid" RELATED [ChEBI] synonym: "rhodanide" RELATED [ChEBI] synonym: "SCN(-)" RELATED [IUPAC] synonym: "thiocyanate" EXACT [IUPAC] synonym: "thiocyanate" EXACT [UniProt] synonym: "THIOCYANATE ION" RELATED [PDBeChem] synonym: "thiocyanate ion (1-)" RELATED [ChemIDplus] synonym: "Thiozyanat" RELATED [ChEBI] xref: Beilstein:1901207 {source="Beilstein"} xref: CAS:302-04-5 {source="NIST Chemistry WebBook"} xref: CAS:302-04-5 {source="ChemIDplus"} xref: CAS:302-04-5 {source="KEGG COMPOUND"} xref: Gmelin:1089 {source="Gmelin"} xref: PDBeChem:SCN xref: UM-BBD_compID:c0560 {source="UM-BBD"} is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:24928 ! isothiocyanic acid relationship: is_conjugate_base_of CHEBI:29200 ! thiocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNS/c2-1-3/h3H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMZDMBWJUHKJPS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.08344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.97569" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S-]C#N" xsd:string [Term] id: CHEBI:18044 name: dialkyl ketone namespace: chebi_ontology alt_id: CHEBI:14136 alt_id: CHEBI:23663 alt_id: CHEBI:4485 subset: 3_STAR synonym: "Dialkyl ketone" EXACT [KEGG_COMPOUND] synonym: "dialkyl ketone" EXACT [UniProt] synonym: "dialkyl ketones" RELATED [ChEBI] xref: KEGG:C02146 is_a: CHEBI:17087 ! ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "COR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C([*])=O" xsd:string [Term] id: CHEBI:180482 name: 1,2,4-triazole-3-carboxamide namespace: chebi_ontology def: "A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an aminocarbonyl group at position 3. It is the major catabolite and aglycon of ribavirin." [] subset: 3_STAR synonym: "1H-1,2,4-triazole-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "3-(aminocarbonyl)-1H-1,2,4-triazole" RELATED [ChEBI] synonym: "3-carbamoyl-1H-1,2,4-triazole" RELATED [ChEBI] xref: CAS:3641-08-5 {source="ChemIDplus"} xref: Chemspider:58634 xref: HMDB:HMDB0244869 xref: PMID:1368697 {source="Europe PMC"} xref: PMID:1368721 {source="Europe PMC"} xref: PMID:17845853 {source="Europe PMC"} xref: PMID:21202621 {source="Europe PMC"} xref: PMID:212973 {source="Europe PMC"} xref: PMID:2737800 {source="SUBMITTER"} xref: PMID:6660848 {source="Europe PMC"} xref: Reaxys:775120 {source="Reaxys"} is_a: CHEBI:140324 ! primary carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35727 ! triazoles is_a: CHEBI:62733 ! aromatic amide relationship: has_role CHEBI:49103 ! drug 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 "C3H4N4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZEWJFUNFEABPGL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.03851" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C1=NNC=N1" xsd:string [Term] id: CHEBI:18049 name: piperidine namespace: chebi_ontology alt_id: CHEBI:14841 alt_id: CHEBI:26146 alt_id: CHEBI:45123 alt_id: CHEBI:8238 def: "An azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine." [] subset: 3_STAR synonym: "Azacyclohexane" RELATED [KEGG_COMPOUND] synonym: "azinane" RELATED [ChEBI] synonym: "cyclopentimine" RELATED [NIST_Chemistry_WebBook] synonym: "cypentil" RELATED [ChemIDplus] synonym: "Hexahydropyridine" RELATED [KEGG_COMPOUND] synonym: "hexazane" RELATED [ChemIDplus] synonym: "pentamethyleneamine" RELATED [NIST_Chemistry_WebBook] synonym: "pentamethyleneimine" RELATED [NIST_Chemistry_WebBook] synonym: "pentamethylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "perhydropyridine" RELATED [ChemIDplus] synonym: "pip" RELATED [IUPAC] synonym: "Piperidin" RELATED [ChemIDplus] synonym: "Piperidine" EXACT [KEGG_COMPOUND] synonym: "piperidine" EXACT IUPAC_NAME [IUPAC] xref: CAS:110-89-4 {source="NIST Chemistry WebBook"} xref: CAS:110-89-4 {source="ChemIDplus"} xref: Chemspider:7791 xref: FooDB:FDB012644 xref: HMDB:HMDB0034301 xref: KEGG:C01746 xref: KNApSAcK:C00051876 xref: MetaCyc:PIPERIDINE xref: PDBeChem:PIP xref: PMID:12355363 {source="Europe PMC"} xref: PMID:15017096 {source="Europe PMC"} xref: PMID:15412 {source="Europe PMC"} xref: PMID:25897321 {source="Europe PMC"} xref: PMID:32120931 {source="Europe PMC"} xref: PMID:33021609 {source="Europe PMC"} xref: PMID:5300194 {source="Europe PMC"} xref: PMID:5308835 {source="Europe PMC"} xref: PMID:799462 {source="Europe PMC"} xref: Reaxys:102438 {source="Reaxys"} xref: Wikipedia:Piperidine is_a: CHEBI:26151 ! piperidines is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:35223 ! catalyst relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:589779 ! piperidinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQRYJNQNLNOLGT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCNCC1" xsd:string [Term] id: CHEBI:18050 name: L-glutamine namespace: chebi_ontology alt_id: CHEBI:13110 alt_id: CHEBI:21308 alt_id: CHEBI:42812 alt_id: CHEBI:42814 alt_id: CHEBI:42899 alt_id: CHEBI:42943 alt_id: CHEBI:6227 def: "An optically active form of glutamine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "Glutamic acid 5-amide" RELATED [HMDB] synonym: "Glutamic acid amide" RELATED [HMDB] synonym: "GLUTAMINE" RELATED [PDBeChem] synonym: "L-(+)-glutamine" RELATED [ChemIDplus] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "L-2-aminoglutaramic acid" RELATED [DrugBank] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI] synonym: "L-glutamic acid gamma-amide" RELATED [NIST_Chemistry_WebBook] synonym: "L-Glutamin" RELATED [ChEBI] synonym: "L-Glutamine" EXACT [KEGG_COMPOUND] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Levoglutamide" RELATED [KEGG_DRUG] synonym: "Q" RELATED [ChEBI] xref: Beilstein:1723797 {source="ChemIDplus"} xref: CAS:56-85-9 {source="KEGG COMPOUND"} xref: CAS:56-85-9 {source="NIST Chemistry WebBook"} xref: CAS:56-85-9 {source="ChemIDplus"} xref: Drug_Central:1311 {source="DrugCentral"} xref: DrugBank:DB00130 xref: ECMDB:ECMDB00641 xref: Gmelin:3509 {source="Gmelin"} xref: HMDB:HMDB0000641 xref: KEGG:C00064 xref: KEGG:D00015 xref: KNApSAcK:C00001359 xref: LINCS:LSM-4741 xref: MetaCyc:GLN xref: PDBeChem:GLN xref: PMID:11139387 {source="Europe PMC"} xref: PMID:15204730 {source="Europe PMC"} xref: PMID:22055478 {source="Europe PMC"} xref: PMID:22206385 {source="Europe PMC"} xref: PMID:22451274 {source="Europe PMC"} xref: PMID:22453904 {source="Europe PMC"} xref: PMID:22575040 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: Reaxys:1723797 {source="Reaxys"} xref: Wikipedia:Glutamine xref: YMDB:YMDB00002 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:61908 ! EC 1.14.13.39 (nitric oxide synthase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32665 ! L-glutaminate relationship: is_conjugate_base_of CHEBI:32666 ! L-glutaminium relationship: is_enantiomer_of CHEBI:17061 ! D-glutamine relationship: is_tautomer_of CHEBI:58359 ! L-glutamine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:18053 name: 1-aminocyclopropanecarboxylic acid namespace: chebi_ontology alt_id: CHEBI:19027 alt_id: CHEBI:19028 alt_id: CHEBI:39590 alt_id: CHEBI:609 def: "A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position." [] subset: 3_STAR synonym: "1-Aminocyclopropane-1-carboxylic acid" RELATED [KEGG_COMPOUND] synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [PDBeChem] synonym: "ACC" RELATED [ChemIDplus] xref: Beilstein:2076413 {source="Beilstein"} xref: CAS:22059-21-8 {source="KEGG COMPOUND"} xref: CAS:22059-21-8 {source="ChemIDplus"} xref: DrugBank:DB02085 xref: Gmelin:362607 {source="Gmelin"} xref: HMDB:HMDB0036458 xref: KEGG:C01234 xref: KNApSAcK:C00007566 xref: MetaCyc:CPD-68 xref: PDBeChem:1AC xref: Pesticides:acc {source="Alan Wood's Pesticides"} xref: PMID:24120532 {source="Europe PMC"} xref: PMID:24495994 {source="Europe PMC"} xref: Reaxys:2076413 {source="Reaxys"} xref: Wikipedia:1-Aminocyclopropane-1-carboxylic_acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid relationship: has_role CHEBI:24002 ! ethylene releasers relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:30526 ! 1-aminocyclopropanecarboxylate relationship: is_tautomer_of CHEBI:58360 ! 1-aminocyclopropanecarboxylic acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAJPWUMXBYXFCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.10392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1(CC1)C(O)=O" xsd:string [Term] id: CHEBI:18059 name: lipid namespace: chebi_ontology alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] subset: 3_STAR synonym: "Lipid" EXACT [KEGG_COMPOUND] synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CDNO:0000001 ! dietary chemical component is_a: CHEBI:50860 ! organic molecular entity 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:18067 name: phylloquinone namespace: chebi_ontology alt_id: CHEBI:11611 alt_id: CHEBI:14833 alt_id: CHEBI:26105 alt_id: CHEBI:45148 alt_id: CHEBI:8181 def: "A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones." [] subset: 3_STAR synonym: "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione" RELATED [] synonym: "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone" RELATED [] synonym: "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione" EXACT [] synonym: "2-Methyl-3-phytyl-1,4-naphthochinon" RELATED [] synonym: "2-methyl-3-phytyl-1,4-naphthoquinone" RELATED [] synonym: "3-phytylmenadione" RELATED [] synonym: "alpha-phylloquinone" RELATED [] synonym: "fitomenadiona" RELATED [] synonym: "fitomenadione" RELATED [] synonym: "Mephyton" RELATED [] synonym: "Phyllochinon" RELATED [] synonym: "Phyllochinonum" RELATED [] synonym: "PHYLLOQUINONE" EXACT [] synonym: "Phylloquinone" EXACT [] synonym: "phylloquinone" EXACT [] synonym: "phytomenadione" RELATED [] synonym: "phytomenadionum" RELATED [] synonym: "phytonadione" RELATED [] synonym: "Phytonadionum" RELATED [] synonym: "Phytylmenadione" RELATED [] synonym: "trans-Phylloquinone" RELATED [] synonym: "Vitamin K1" RELATED [] synonym: "vitamin K1" RELATED [] synonym: "vitamin K1(20)" RELATED [] xref: CAS:84-80-0 xref: Chemspider:4447652 xref: Drug_Central:2843 xref: DrugBank:DB01022 xref: HMDB:HMDB0003555 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3788 xref: KEGG:C02059 xref: KEGG:D00148 xref: KNApSAcK:C00002868 xref: LIPID_MAPS_instance:LMPR02030028 xref: MetaCyc:2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE xref: PDBeChem:PQN xref: PMCID:PMC6577341 xref: PMCID:PMC8180628 xref: PMID:1009028 xref: PMID:10701947 xref: PMID:10893417 xref: PMID:11003724 xref: PMID:15686525 xref: PMID:15773196 xref: PMID:19588895 xref: PMID:19996170 xref: PMID:21169510 xref: PMID:21645693 xref: PMID:21844348 xref: PMID:21914559 xref: PMID:27337968 xref: PMID:2851012 xref: PMID:30609653 xref: PMID:32090699 xref: PMID:32109957 xref: PMID:32221088 xref: PMID:32222983 xref: PMID:32445363 xref: PMID:33793953 xref: PMID:33968245 xref: PMID:34134516 xref: PMID:5511811 xref: PMID:7657478 xref: Reaxys:2568816 xref: Wikipedia:Phytomenadione is_a: CHEBI:26106 ! phylloquinones is_a: CHEBI:28384 ! vitamin K property_value: hasSynonym "phytomenadione" xsd:string property_value: hasSynonym "vitamin K1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H46O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBWXNTAXLNYFJB-NKFFZRIASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "450.707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "450.34978" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O" xsd:string property_value: IAO:0000118 "phylloquinone" 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:18085 name: glycosaminoglycan namespace: chebi_ontology alt_id: CHEBI:14361 alt_id: CHEBI:24398 alt_id: CHEBI:5495 def: "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues." [] subset: 3_STAR synonym: "glicosaminoglicano" RELATED [IUPAC] synonym: "Glycosaminoglycan" EXACT [KEGG_COMPOUND] synonym: "glycosaminoglycan" EXACT IUPAC_NAME [IUPAC] synonym: "glycosaminoglycane" RELATED [IUPAC] synonym: "glycosaminoglycans" RELATED [ChEBI] synonym: "Glykosaminoglykan" RELATED [ChEBI] xref: KEGG:C02545 xref: Wikipedia:Glycosaminoglycan is_a: CHEBI:22506 ! aminoglycan [Term] id: CHEBI:18099 name: cyclohexanol namespace: chebi_ontology alt_id: CHEBI:14051 alt_id: CHEBI:23471 alt_id: CHEBI:4013 alt_id: CHEBI:41739 def: "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols." [] subset: 3_STAR synonym: "1-Cyclohexanol" RELATED [ChemIDplus] synonym: "Cyclohexan-1-ol" RELATED [KEGG_COMPOUND] synonym: "Cyclohexanol" EXACT [KEGG_COMPOUND] synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC] synonym: "cyclohexanol" EXACT [UniProt] synonym: "Cyclohexyl alcohol" RELATED [ChemIDplus] synonym: "Hexahydrophenol" RELATED [KEGG_COMPOUND] synonym: "Hexalin" RELATED [KEGG_COMPOUND] synonym: "Hydrophenol" RELATED [NIST_Chemistry_WebBook] synonym: "Hydroxycyclohexane" RELATED [ChemIDplus] xref: CAS:108-93-0 {source="KEGG COMPOUND"} xref: CAS:108-93-0 {source="NIST Chemistry WebBook"} xref: CAS:108-93-0 {source="ChemIDplus"} xref: DrugBank:DB03703 xref: KEGG:C00854 xref: MetaCyc:CYCLOHEXANOL xref: PDBeChem:CXL xref: PMID:11682644 {source="Europe PMC"} xref: PMID:23825601 {source="Europe PMC"} xref: Reaxys:906744 {source="Reaxys"} xref: UM-BBD_compID:c0175 {source="UM-BBD"} xref: Wikipedia:Cyclohexanol is_a: CHEBI:23480 ! cyclohexanols is_a: CHEBI:35681 ! secondary alcohol relationship: has_role CHEBI:46787 ! solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPXRVTGHNJAIIH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.15888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1CCCCC1" xsd:string [Term] id: CHEBI:18133 name: hexose namespace: chebi_ontology alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] subset: 3_STAR synonym: "Hexose" EXACT [KEGG_COMPOUND] synonym: "hexoses" RELATED [ChEBI] synonym: "WURCS=2.0/1,1,0/[axxxxh-1x_1-5_2*NCC/3=O]/1/" RELATED [GlyTouCan] xref: GlyGen:G70994MS xref: GlyTouCan:G70994MS xref: KEGG:C00738 is_a: CHEBI:35381 ! monosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18135 name: catechol namespace: chebi_ontology alt_id: CHEBI:135158 alt_id: CHEBI:13950 alt_id: CHEBI:23054 alt_id: CHEBI:3467 alt_id: CHEBI:41441 def: "A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other." [] subset: 3_STAR synonym: "1,2-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "1,2-Dihydroxybenzene" RELATED [KEGG_COMPOUND] synonym: "2-hydroxyphenol" RELATED [ChEBI] synonym: "alpha-hydroxyphenol" RELATED [ChEBI] synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Brenzcatechin" RELATED [KEGG_COMPOUND] synonym: "Catechol" EXACT [KEGG_COMPOUND] synonym: "catechol" EXACT [UniProt] synonym: "o-Benzenediol" RELATED [KEGG_COMPOUND] synonym: "o-hydroxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "pyrocatechin" RELATED [ChEBI] synonym: "Pyrocatechol" RELATED [KEGG_COMPOUND] xref: Beilstein:471401 {source="Beilstein"} xref: CAS:120-80-9 {source="ChemIDplus"} xref: CAS:120-80-9 {source="NIST Chemistry WebBook"} xref: CAS:120-80-9 {source="KEGG COMPOUND"} xref: CAS:12385-08-9 {source="KEGG COMPOUND"} xref: DrugBank:DB02232 xref: Gmelin:2936 {source="Gmelin"} xref: HMDB:HMDB0000957 xref: KEGG:C00090 xref: KEGG:C01785 xref: KEGG:C15571 xref: KNApSAcK:C00002644 xref: MetaCyc:CATECHOL xref: PDBeChem:CAQ xref: PMID:10651166 {source="Europe PMC"} xref: PMID:11470755 {source="Europe PMC"} xref: PMID:15951152 {source="Europe PMC"} xref: PMID:16610220 {source="Europe PMC"} xref: Reaxys:471401 {source="Reaxys"} xref: UM-BBD_compID:c0097 {source="UM-BBD"} xref: Wikipedia:Catechol is_a: CHEBI:33566 ! catechols relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62215 ! allelochemical relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:50524 ! catecholate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCIMNLLNPGFGHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.11064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:18139 name: trimethylamine namespace: chebi_ontology alt_id: CHEBI:15261 alt_id: CHEBI:27125 alt_id: CHEBI:27127 alt_id: CHEBI:9732 def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group." [] subset: 3_STAR synonym: "(CH3)3N" RELATED [KEGG_COMPOUND] synonym: "N(CH3)3" RELATED [ChEBI] synonym: "N,N,N-trimethylamine" RELATED [ChEBI] synonym: "N,N-Dimethylmethanamine" RELATED [KEGG_COMPOUND] synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "NMe3" RELATED [ChEBI] synonym: "TMA" RELATED [NIST_Chemistry_WebBook] synonym: "tridimethylaminomethane" RELATED [ChEBI] synonym: "Trimethylamin" RELATED [ChEBI] synonym: "Trimethylamine" EXACT [KEGG_COMPOUND] xref: Beilstein:956566 {source="Beilstein"} xref: CAS:75-50-3 {source="ChemIDplus"} xref: CAS:75-50-3 {source="NIST Chemistry WebBook"} xref: CAS:75-50-3 {source="KEGG COMPOUND"} xref: Gmelin:1309 {source="Gmelin"} xref: HMDB:HMDB0000906 xref: KEGG:C00565 xref: KNApSAcK:C00001433 xref: MetaCyc:TRIMETHYLAMINE xref: PDBeChem:KEN xref: PMID:14047118 {source="Europe PMC"} xref: PMID:15304308 {source="Europe PMC"} xref: PMID:15752091 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:1801314 {source="Europe PMC"} xref: PMID:24591617 {source="Europe PMC"} xref: PMID:2501587 {source="Europe PMC"} xref: PMID:5161463 {source="Europe PMC"} xref: Reaxys:956566 {source="Reaxys"} xref: Wikipedia:Trimethylamine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:58389 ! trimethylammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GETQZCLCWQTVFV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.11030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C" xsd:string [Term] id: CHEBI:18140 name: hydrogen halide namespace: chebi_ontology alt_id: CHEBI:13368 alt_id: CHEBI:37140 alt_id: CHEBI:5599 subset: 3_STAR synonym: "HX" RELATED [UniProt] synonym: "hydrogen halide" EXACT [IUPAC] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen halides" RELATED [ChEBI] is_a: CHEBI:33405 ! hydracid relationship: has_role CHEBI:138103 ! inorganic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1.008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1.00783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F,Cl,Br,I]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18145 name: (R,R,R)-alpha-tocopherol def: "An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils." [] is_a: CHEBI:22470 ! α-tocopherol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18153 name: ethene namespace: chebi_ontology alt_id: CHEBI:14230 alt_id: CHEBI:24000 alt_id: CHEBI:4899 subset: 3_STAR synonym: "Aethen" RELATED [ChEBI] synonym: "Aethylen" RELATED [ChEBI] synonym: "CH2=CH2" RELATED [IUPAC] synonym: "ethene" EXACT [UniProt] synonym: "ethene" EXACT IUPAC_NAME [IUPAC] synonym: "Ethylene" RELATED [KEGG_COMPOUND] synonym: "H2C=CH2" RELATED [ChEBI] synonym: "R-1150" RELATED [ChEBI] xref: Beilstein:1730731 {source="Beilstein"} xref: BPDB:2009 xref: CAS:74-85-1 {source="KEGG COMPOUND"} xref: CAS:74-85-1 {source="NIST Chemistry WebBook"} xref: CAS:74-85-1 {source="ChemIDplus"} xref: Gmelin:214 {source="Gmelin"} xref: KEGG:C06547 xref: KNApSAcK:C00000175 xref: UM-BBD_compID:c0359 {source="UM-BBD"} is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:32878 ! alkene relationship: has_role CHEBI:37848 ! plant hormone relationship: has_role CHEBI:78433 ! refrigerant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4/c1-2/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGGSQFUCUMXWEO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.03130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=C" xsd:string [Term] id: CHEBI:18154 name: polysaccharide namespace: chebi_ontology alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] comment: LanguaL term definition: Complex carbohydrate with molecules composed of eleven or more saccharide units. Usually not sweet to the taste. Includes starch, pectin and cellulose. subset: 3_STAR synonym: "Glycan" RELATED [KEGG_COMPOUND] synonym: "Glycane" RELATED [ChEBI] synonym: "glycans" RELATED [IUPAC] synonym: "Glykan" RELATED [ChEBI] synonym: "Glykane" RELATED [ChEBI] synonym: "polisacarido" RELATED [ChEBI] synonym: "polisacaridos" RELATED [IUPAC] synonym: "Polysaccharide" EXACT [KEGG_COMPOUND] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC] xref: http://www.langual.org/langual_thesaurus.asp?termid=C0153 xref: KEGG:C00420 is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:167559 ! glycan is_a: CHEBI:33694 ! biomacromolecule property_value: IAO:0000118 "polysaccharide" 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:18172 name: fluoroacetate namespace: chebi_ontology alt_id: CHEBI:14273 alt_id: CHEBI:24063 def: "A haloacetate(1-) resulting from the deprotonation of the carboxy group of fluoroacetic acid." [] subset: 3_STAR synonym: "FCH2CO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "fluoroacetate" EXACT [UniProt] synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "fluoroacetic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3536125 {source="Beilstein"} xref: CAS:513-62-2 {source="NIST Chemistry WebBook"} xref: CAS:513-62-2 {source="ChemIDplus"} xref: Gmelin:323482 {source="Gmelin"} xref: KEGG:C06108 xref: Reaxys:3536125 {source="Reaxys"} xref: UM-BBD_compID:c0801 {source="UM-BBD"} is_a: CHEBI:85638 ! haloacetate(1-) relationship: is_conjugate_base_of CHEBI:30775 ! fluoroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2FO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEWYKACRFQMRMB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.03448" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.00443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CF" xsd:string [Term] id: CHEBI:18186 name: tyrosine namespace: chebi_ontology alt_id: CHEBI:15277 alt_id: CHEBI:27176 alt_id: CHEBI:9800 def: "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." [] subset: 3_STAR synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "tirosina" RELATED [ChEBI] synonym: "Tyr" RELATED [ChEBI] synonym: "Tyrosin" RELATED [ChEBI] synonym: "Tyrosine" EXACT [KEGG_COMPOUND] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Y" RELATED [ChEBI] xref: Beilstein:515881 {source="Beilstein"} xref: CAS:55520-40-6 {source="ChemIDplus"} xref: CAS:556-03-6 {source="KEGG COMPOUND"} xref: Gmelin:27744 {source="Gmelin"} xref: KEGG:C01536 xref: KNApSAcK:C00001397 xref: PMID:17190852 {source="Europe PMC"} xref: Reaxys:515881 {source="Reaxys"} is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_part CHEBI:50336 ! 4-hydroxybenzyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32786 ! tyrosinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:18237 name: glutamic acid namespace: chebi_ontology alt_id: CHEBI:24314 alt_id: CHEBI:5431 def: "An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2." [] subset: 3_STAR synonym: "2-Aminoglutaric acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "DL-Glutamic acid" RELATED [KEGG_DRUG] synonym: "DL-Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "E" RELATED [ChEBI] synonym: "Glu" RELATED [ChEBI] synonym: "Glutamate" RELATED [KEGG_COMPOUND] synonym: "Glutamic acid" EXACT [KEGG_COMPOUND] synonym: "glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminic acid" RELATED [KEGG_COMPOUND] synonym: "Glutaminsaeure" RELATED [ChEBI] xref: Beilstein:1723799 {source="Beilstein"} xref: CAS:617-65-2 {source="ChemIDplus"} xref: CAS:617-65-2 {source="NIST Chemistry WebBook"} xref: CAS:617-65-2 {source="KEGG COMPOUND"} xref: Gmelin:101971 {source="Gmelin"} xref: KEGG:C00302 xref: KEGG:D04341 xref: KNApSAcK:C00001358 xref: KNApSAcK:C00019577 xref: PMID:15739367 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:24616376 {source="Europe PMC"} xref: PMID:24984001 {source="Europe PMC"} xref: Reaxys:1723799 {source="Reaxys"} xref: Wikipedia:Glutamic_acid is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50329 ! 2-carboxyethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:14321 ! glutamate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.12930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.05316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:18243 name: dopamine namespace: chebi_ontology alt_id: CHEBI:11695 alt_id: CHEBI:11930 alt_id: CHEBI:14203 alt_id: CHEBI:1764 alt_id: CHEBI:23886 alt_id: CHEBI:43686 def: "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group." [] subset: 3_STAR synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "2-(3,4-dihydroxyphenyl)ethylamine" RELATED [ChEBI] synonym: "3,4-Dihydroxyphenethylamine" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxytyramine" RELATED [ChemIDplus] synonym: "4-(2-Aminoethyl)-1,2-benzenediol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)-1,2-benzenediol" RELATED [ChEBI] synonym: "4-(2-Aminoethyl)benzene-1,2-diol" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-(2-aminoethyl)catechol" RELATED [ChemIDplus] synonym: "4-(2-aminoethyl)pyrocatechol" RELATED [ChemIDplus] synonym: "Deoxyepinephrine" RELATED [DrugBank] synonym: "dopamina" RELATED INN [ChemIDplus] synonym: "Dopamine" EXACT [KEGG_COMPOUND] synonym: "dopamine" RELATED INN [ChEBI] synonym: "dopaminum" RELATED INN [ChemIDplus] synonym: "Hydroxytyramin" RELATED [DrugBank] xref: CAS:51-61-6 {source="ChemIDplus"} xref: Drug_Central:947 {source="DrugCentral"} xref: DrugBank:DB00988 xref: HMDB:HMDB0000073 xref: KEGG:C03758 xref: KEGG:D07870 xref: KNApSAcK:C00001408 xref: LINCS:LSM-4630 xref: MetaCyc:DOPAMINE xref: PMID:10629745 {source="Europe PMC"} xref: PMID:11149432 {source="Europe PMC"} xref: PMID:9422813 {source="Europe PMC"} xref: Reaxys:1072822 {source="Reaxys"} xref: Wikipedia:Dopamine is_a: CHEBI:33567 ! catecholamine relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:38147 ! cardiotonic drug relationship: has_role CHEBI:48560 ! dopaminergic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:59905 ! dopaminium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYFYYTLLBUKUHU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.17840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1ccc(O)c(O)c1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:18248 name: iron atom namespace: chebi_ontology alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 def: "An iron group element atom that has atomic number 26." [] subset: 3_STAR synonym: "26Fe" RELATED [IUPAC] synonym: "Eisen" RELATED [ChEBI] synonym: "Fe" RELATED [UniProt] synonym: "Fe" RELATED [IUPAC] synonym: "fer" RELATED [ChEBI] synonym: "ferrum" RELATED [IUPAC] synonym: "hierro" RELATED [ChEBI] synonym: "Iron" RELATED [KEGG_COMPOUND] synonym: "iron" EXACT IUPAC_NAME [IUPAC] synonym: "iron" RELATED [ChEBI] xref: CAS:7439-89-6 {source="ChemIDplus"} xref: CAS:7439-89-6 {source="NIST Chemistry WebBook"} xref: CAS:7439-89-6 {source="KEGG COMPOUND"} xref: DrugBank:DB01592 xref: HMDB:HMDB0015531 xref: KEGG:C00023 xref: Reaxys:4122945 {source="Reaxys"} xref: WebElements:Fe is_a: CHEBI:33356 ! iron group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XEEYBQQBJWHFJM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.84500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18254 name: ribonucleoside namespace: chebi_ontology alt_id: CHEBI:13014 alt_id: CHEBI:13015 alt_id: CHEBI:13685 alt_id: CHEBI:21085 alt_id: CHEBI:26560 alt_id: CHEBI:4240 alt_id: CHEBI:8844 def: "Any nucleoside where the sugar component is D-ribose." [] subset: 3_STAR synonym: "a ribonucleoside" RELATED [UniProt] synonym: "Ribonucleoside" EXACT [KEGG_COMPOUND] synonym: "ribonucleosides" RELATED [ChEBI] xref: KEGG:C00911 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:47019 ! dihydroxytetrahydrofuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18262 name: dodecanoate namespace: chebi_ontology alt_id: CHEBI:14187 alt_id: CHEBI:23863 def: "A medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3." [] subset: 3_STAR synonym: "1-undecanecarboxylate" RELATED [ChEBI] synonym: "C12 fatty acid anion" RELATED [ChEBI] synonym: "CH3-[CH2]10-COO(-)" RELATED [IUPAC] synonym: "dodecanoate" EXACT [UniProt] synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "dodecoate" RELATED [ChEBI] synonym: "dodecylate" RELATED [ChEBI] synonym: "duodecyclate" RELATED [ChEBI] synonym: "duodecylate" RELATED [ChEBI] synonym: "laurate" RELATED [ChEBI] synonym: "laurostearate" RELATED [ChEBI] synonym: "n-dodecanoate" RELATED [ChEBI] synonym: "undecane-1-carboxylate" RELATED [ChEBI] synonym: "vulvate" RELATED [ChEBI] xref: Beilstein:3588839 {source="Beilstein"} xref: Gmelin:333430 {source="Gmelin"} xref: KEGG:C02679 xref: MetaCyc:DODECANOATE xref: Reaxys:3588839 {source="Reaxys"} is_a: CHEBI:194240 ! omega-methyl-medium-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78119 ! fatty acid anion 12:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30805 ! dodecanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H23O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "POULHZVOKOAJMA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.17035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCC)CCC([O-])=O" xsd:string [Term] id: CHEBI:18274 name: 2'-deoxyribonucleoside namespace: chebi_ontology alt_id: CHEBI:1083 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:11568 alt_id: CHEBI:19259 alt_id: CHEBI:19560 alt_id: CHEBI:4421 subset: 3_STAR synonym: "2'-Deoxynucleoside" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyribonucleosides" RELATED [ChEBI] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG_COMPOUND] synonym: "a 2'-deoxyribonucleoside" RELATED [UniProt] synonym: "Deoxynucleoside" RELATED [KEGG_COMPOUND] xref: KEGG:C02269 xref: KEGG:C03216 is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H]([*])C[C@@H]1O" xsd:string [Term] id: CHEBI:18276 name: dihydrogen is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33260 ! elemental hydrogen [Term] id: CHEBI:18282 name: nucleobase namespace: chebi_ontology alt_id: CHEBI:13873 alt_id: CHEBI:25598 alt_id: CHEBI:2995 def: "That part of DNA or RNA that may be involved in pairing." [] subset: 3_STAR synonym: "Base" RELATED [KEGG_COMPOUND] synonym: "nucleobases" RELATED [ChEBI] xref: KEGG:C00701 xref: Wikipedia:Nucleobase is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate namespace: chebi_ontology alt_id: CHEBI:10201 alt_id: CHEBI:12285 alt_id: CHEBI:15252 alt_id: CHEBI:22364 subset: 3_STAR synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] xref: Beilstein:59815 {source="Beilstein"} xref: CAS:4484-88-2 {source="ChemIDplus"} xref: CAS:4484-88-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02430 xref: KEGG:C00689 xref: KEGG:G09795 xref: KNApSAcK:C00007451 is_a: CHEBI:27084 ! trehalose phosphate relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58429 ! alpha,alpha-trehalose 6-phosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H23O14P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LABSPYBHMPDTEL-LIZSDCNHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "422.27638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "422.08254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18291 name: manganese atom namespace: chebi_ontology alt_id: CHEBI:13382 alt_id: CHEBI:25153 alt_id: CHEBI:6681 subset: 3_STAR synonym: "25Mn" RELATED [IUPAC] synonym: "Mangan" RELATED [NIST_Chemistry_WebBook] synonym: "Manganese" RELATED [KEGG_COMPOUND] synonym: "manganese" EXACT IUPAC_NAME [IUPAC] synonym: "manganese" RELATED [ChEBI] synonym: "manganeso" RELATED [ChEBI] synonym: "manganum" RELATED [ChEBI] synonym: "Mn" RELATED [IUPAC] synonym: "Mn" RELATED [UniProt] xref: CAS:7439-96-5 {source="KEGG COMPOUND"} xref: CAS:7439-96-5 {source="ChemIDplus"} xref: KEGG:C00034 xref: WebElements:Mn is_a: CHEBI:33352 ! manganese group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWHULOQIROXLJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.93805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mn]" xsd:string [Term] id: CHEBI:18292 name: jasmonic acid namespace: chebi_ontology alt_id: CHEBI:14486 alt_id: CHEBI:18487 alt_id: CHEBI:95 def: "An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring." [] subset: 3_STAR synonym: "(-)-Jasmonic acid" RELATED [KEGG_COMPOUND] synonym: "(-)-jasmonic acid" RELATED [ChEBI] synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" RELATED [ChEBI] synonym: "(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid" RELATED [LIPID_MAPS] synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" RELATED [IUBMB] synonym: "Jasmonate" RELATED [KEGG_COMPOUND] synonym: "Jasmonic acid" EXACT [KEGG_COMPOUND] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid" EXACT IUPAC_NAME [IUPAC] xref: BPDB:2440 xref: CAS:6894-38-8 {source="ChemIDplus"} xref: CAS:6894-38-8 {source="KEGG COMPOUND"} xref: Chemspider:4444606 xref: FooDB:FDB015493 xref: HMDB:HMDB0032797 xref: KEGG:C08491 xref: KNApSAcK:C00000218 xref: LIPID_MAPS_instance:LMFA02020001 {source="LIPID MAPS"} xref: PDBeChem:JAA xref: PMID:17470145 {source="Europe PMC"} xref: PMID:19704561 {source="Europe PMC"} xref: PMID:28223489 {source="Europe PMC"} xref: PMID:33516967 {source="Europe PMC"} xref: Reaxys:2692609 {source="Reaxys"} xref: Wikipedia:Jasmonic_acid is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_role CHEBI:24937 ! jasmonates relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:58431 ! jasmonate(1-) relationship: is_enantiomer_of CHEBI:139300 ! (+)-jasmonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-HWKXXFMVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.273" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.12559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O" xsd:string [Term] id: CHEBI:18295 name: histamine namespace: chebi_ontology alt_id: CHEBI:14401 alt_id: CHEBI:24596 alt_id: CHEBI:43187 alt_id: CHEBI:817 def: "A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group." [] subset: 3_STAR synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG_COMPOUND] synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "HISTAMINE" EXACT [PDBeChem] synonym: "Histamine" EXACT [KEGG_COMPOUND] xref: Beilstein:2012 {source="Beilstein"} xref: CAS:51-45-6 {source="NIST Chemistry WebBook"} xref: CAS:51-45-6 {source="ChemIDplus"} xref: CAS:51-45-6 {source="KEGG COMPOUND"} xref: Drug_Central:1375 {source="DrugCentral"} xref: Gmelin:2968 {source="Gmelin"} xref: HMDB:HMDB0000870 xref: KEGG:C00388 xref: KEGG:D08040 xref: KNApSAcK:C00001414 xref: MetaCyc:HISTAMINE xref: PDBeChem:HSM xref: PMID:16399866 {source="Europe PMC"} xref: PMID:19547708 {source="Europe PMC"} xref: PMID:19843401 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24101735 {source="Europe PMC"} xref: Reaxys:2012 {source="Reaxys"} xref: Wikipedia:Histamine is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:64365 ! aralkylamino compound relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:58432 ! histaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTYJJOPFIAHURM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "111.14518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.07965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCc1c[nH]cn1" xsd:string [Term] id: CHEBI:18300 name: maleic acid namespace: chebi_ontology alt_id: CHEBI:25119 alt_id: CHEBI:43836 alt_id: CHEBI:6653 def: "A butenedioic acid in which the double bond has cis- (Z)-configuration." [] subset: 3_STAR synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-2-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(Z)-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC] synonym: "cis-Butenedioic acid" RELATED [KEGG_COMPOUND] synonym: "H2male" RELATED [IUPAC] synonym: "MALEIC ACID" EXACT [PDBeChem] synonym: "Maleic acid" EXACT [KEGG_COMPOUND] synonym: "toxilic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1903639 {source="Beilstein"} xref: Beilstein:605762 {source="Beilstein"} xref: CAS:110-16-7 {source="KEGG COMPOUND"} xref: CAS:110-16-7 {source="ChemIDplus"} xref: CAS:110-16-7 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04299 xref: Gmelin:49854 {source="Gmelin"} xref: HMDB:HMDB0000176 xref: KEGG:C01384 xref: KNApSAcK:C00007417 xref: MetaCyc:MALEATE xref: PDBeChem:MAE xref: PMID:10952545 {source="Europe PMC"} xref: PMID:11386868 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:9591280 {source="Europe PMC"} xref: Reaxys:605762 {source="Reaxys"} xref: Wikipedia:Maleic_acid is_a: CHEBI:22958 ! butenedioic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:37156 ! maleate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UPHRSURJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.07216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C/C(O)=O" xsd:string [Term] id: CHEBI:18308 name: acrylic acid namespace: chebi_ontology alt_id: CHEBI:19766 alt_id: CHEBI:19768 alt_id: CHEBI:35853 alt_id: CHEBI:40714 alt_id: CHEBI:8487 def: "A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group." [] subset: 3_STAR synonym: "2-Propenoic acid" RELATED [KEGG_COMPOUND] synonym: "acroleic acid" RELATED [ChemIDplus] synonym: "Acrylate" RELATED [KEGG_COMPOUND] synonym: "ACRYLIC ACID" EXACT [PDBeChem] synonym: "Acrylic acid" EXACT [KEGG_COMPOUND] synonym: "ethylenecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Propenoate" RELATED [KEGG_COMPOUND] synonym: "Propenoic acid" RELATED [ChemIDplus] synonym: "Vinylformic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:635743 {source="Beilstein"} xref: CAS:79-10-7 {source="KEGG COMPOUND"} xref: CAS:79-10-7 {source="ChemIDplus"} xref: CAS:79-10-7 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02579 xref: Gmelin:1817 {source="Gmelin"} xref: HMDB:HMDB0031647 xref: KEGG:C00511 xref: LIPID_MAPS_instance:LMFA01030193 {source="LIPID MAPS"} xref: MetaCyc:MY148411 xref: MetaCyc:MY149879 xref: PDBeChem:AKR xref: PMID:24650085 {source="Europe PMC"} xref: PMID:24673501 {source="Europe PMC"} xref: Reaxys:635743 {source="Reaxys"} xref: Wikipedia:Acrylic_acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:37080 ! acrylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIXOWILDQLNWCW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.06266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C=C" xsd:string [Term] id: CHEBI:18310 name: alkane namespace: chebi_ontology alt_id: CHEBI:13435 alt_id: CHEBI:22317 alt_id: CHEBI:2576 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] subset: 3_STAR synonym: "alcane" RELATED [IUPAC] synonym: "alcanes" RELATED [IUPAC] synonym: "alcano" RELATED [IUPAC] synonym: "alcanos" RELATED [IUPAC] synonym: "Alkan" RELATED [ChEBI] synonym: "Alkane" EXACT [KEGG_COMPOUND] synonym: "alkane" EXACT IUPAC_NAME [IUPAC] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC] synonym: "an alkane" RELATED [UniProt] synonym: "RH" RELATED [KEGG_COMPOUND] xref: KEGG:C01371 is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33653 ! aliphatic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.02348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18320 name: 1,4-dithiothreitol namespace: chebi_ontology alt_id: CHEBI:11174 alt_id: CHEBI:23854 alt_id: CHEBI:4664 def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." [] subset: 3_STAR synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST_Chemistry_WebBook] synonym: "1,4-Dithiothreitol" EXACT [KEGG_COMPOUND] synonym: "1,4-dithiothreitol" EXACT [UniProt] synonym: "Cleland's reagent" RELATED [NIST_Chemistry_WebBook] synonym: "Dithiothreitol" RELATED [KEGG_COMPOUND] synonym: "Dithiotreitol" RELATED [ChemIDplus] synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus] synonym: "DTL" RELATED [ChEBI] synonym: "DTT" RELATED [ChEBI] synonym: "rac-Dithiothreitol" RELATED [ChemIDplus] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG_COMPOUND] xref: Beilstein:8144556 {source="Beilstein"} xref: CAS:3483-12-3 {source="ChemIDplus"} xref: CAS:3483-12-3 {source="NIST Chemistry WebBook"} xref: CAS:3483-12-3 {source="KEGG COMPOUND"} xref: DrugBank:DB04447 xref: KEGG:C00265 xref: LINCS:LSM-36870 xref: PMID:16901854 {source="Europe PMC"} xref: PMID:18022205 {source="Europe PMC"} xref: PMID:23673948 {source="Europe PMC"} xref: PMID:24124079 {source="Europe PMC"} xref: PMID:7592847 {source="Europe PMC"} is_a: CHEBI:23853 ! dithiol is_a: CHEBI:25189 ! 1,4-dimercaptobutane-2,3-diol relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:63247 ! reducing agent relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHJLVAABSRFDPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string [Term] id: CHEBI:18332 name: L-thyroxine namespace: chebi_ontology alt_id: CHEBI:13177 alt_id: CHEBI:21406 alt_id: CHEBI:45848 alt_id: CHEBI:7663 def: "The L-enantiomer of thyroxine." [] subset: 3_STAR synonym: "3,3',5,5'-tetraiodo-L-thyronine" RELATED [ChemIDplus] synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" RELATED [PDBeChem] synonym: "3,5,3',5'-tetraiodo-L-thyronine" RELATED [ChemIDplus] synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" RELATED [IUPAC] synonym: "L-T4" RELATED [ChemIDplus] synonym: "L-Thyroxine" EXACT [KEGG_COMPOUND] synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC] synonym: "Levothyroxin" RELATED [KEGG_COMPOUND] synonym: "levothyroxine" RELATED [ChemIDplus] synonym: "LT4" RELATED [ChEBI] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" RELATED [PDBeChem] synonym: "T4" RELATED [KEGG_COMPOUND] synonym: "T4" RELATED [ChEBI] xref: Beilstein:2228515 {source="Beilstein"} xref: Beilstein:7002831 {source="Beilstein"} xref: CAS:51-48-9 {source="ChemIDplus"} xref: CAS:51-48-9 {source="KEGG COMPOUND"} xref: Drug_Central:2646 {source="DrugCentral"} xref: DrugBank:DB00451 xref: KEGG:C01829 xref: KEGG:D08125 xref: LINCS:LSM-5447 xref: PDBeChem:T44 xref: PMID:15206581 {source="Europe PMC"} xref: PMID:18996189 {source="Europe PMC"} xref: PMID:20483419 {source="Europe PMC"} xref: PMID:2062236 {source="Europe PMC"} xref: PMID:21035598 {source="Europe PMC"} xref: PMID:24216002 {source="Europe PMC"} xref: PMID:24548294 {source="Europe PMC"} xref: PMID:24610609 {source="Europe PMC"} xref: VSDB:3004 xref: Wikipedia:Levothyroxine is_a: CHEBI:30660 ! thyroxine is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid is_a: CHEBI:84144 ! L-phenylalanine derivative relationship: has_role CHEBI:50671 ! antithyroid drug relationship: has_role CHEBI:60311 ! thyroid hormone relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:60302 ! L-thyroxine(1-) relationship: is_enantiomer_of CHEBI:30659 ! D-thyroxine relationship: is_tautomer_of CHEBI:58448 ! L-thyroxine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" xsd:string [Term] id: CHEBI:18361 name: diphosphate(4-) namespace: chebi_ontology alt_id: CHEBI:13420 alt_id: CHEBI:42009 subset: 3_STAR synonym: "[O3POPO3](4-)" RELATED [IUPAC] synonym: "Diphosphat" RELATED [ChEBI] synonym: "DIPHOSPHATE" RELATED [PDBeChem] synonym: "Diphosphate" RELATED [KEGG_COMPOUND] synonym: "diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "mu-oxido-bis(trioxidophosphate)(4-)" EXACT IUPAC_NAME [IUPAC] synonym: "mu-oxo-hexaoxodiphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "P2O7(4-)" RELATED [IUPAC] synonym: "PPi" RELATED [KEGG_COMPOUND] synonym: "Pyrophosphat" RELATED [ChEBI] synonym: "Pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "pyrophosphate ion" RELATED [ChemIDplus] xref: CAS:14000-31-8 {source="ChemIDplus"} xref: Gmelin:26938 {source="Gmelin"} xref: KEGG:C00013 xref: PDBeChem:DPO is_a: CHEBI:35782 ! diphosphate ion relationship: is_conjugate_base_of CHEBI:33019 ! diphosphate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-J" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.94332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.91412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:18367 name: phosphate(3-) namespace: chebi_ontology alt_id: CHEBI:14791 alt_id: CHEBI:45024 alt_id: CHEBI:7793 def: "A phosphate ion that is the conjugate base of hydrogenphosphate." [] subset: 3_STAR synonym: "[PO4](3-)" RELATED [IUPAC] synonym: "Orthophosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "PHOSPHATE ION" RELATED [PDBeChem] synonym: "PO4(3-)" RELATED [IUPAC] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903772 {source="Beilstein"} xref: CAS:14265-44-2 {source="KEGG COMPOUND"} xref: CAS:14265-44-2 {source="ChemIDplus"} xref: Gmelin:1997 {source="Gmelin"} xref: KEGG:C00009 xref: PDBeChem:PO4 {source="ChEBI"} xref: Reaxys:3903772 {source="Reaxys"} is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:43474 ! hydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.97136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.95507" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])([O-])=O" xsd:string [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphate namespace: chebi_ontology alt_id: CHEBI:1331 alt_id: CHEBI:14672 alt_id: CHEBI:19833 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." [] subset: 3_STAR synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI] is_a: CHEBI:23447 ! cyclic nucleotide relationship: is_conjugate_acid_of CHEBI:58464 ! nucleoside 3',5'-cyclic phosphate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O5PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.07980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.00311" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" xsd:string [Term] id: CHEBI:18379 name: nitrile namespace: chebi_ontology alt_id: CHEBI:13212 alt_id: CHEBI:13426 alt_id: CHEBI:13660 alt_id: CHEBI:25547 alt_id: CHEBI:7584 def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] subset: 3_STAR synonym: "a nitrile" RELATED [UniProt] synonym: "Nitril" RELATED [ChEBI] synonym: "Nitrile" EXACT [KEGG_COMPOUND] synonym: "nitrile" EXACT [IUPAC] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC] synonym: "nitrilos" RELATED [IUPAC] synonym: "R-CN" RELATED [KEGG_COMPOUND] xref: KEGG:C00726 is_a: CHEBI:23424 ! cyanides relationship: has_part CHEBI:48819 ! cyano group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C#N" xsd:string [Term] id: CHEBI:18385 name: thiamine(1+) namespace: chebi_ontology alt_id: CHEBI:15227 alt_id: CHEBI:26941 alt_id: CHEBI:46393 alt_id: CHEBI:9530 def: "A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively." [] subset: 3_STAR synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC] synonym: "Aneurin" RELATED [KEGG_COMPOUND] synonym: "Antiberiberi factor" RELATED [KEGG_COMPOUND] synonym: "Thiamin" RELATED [KEGG_COMPOUND] synonym: "Thiamine" RELATED [KEGG_COMPOUND] synonym: "thiamine" RELATED [UniProt] synonym: "thiamine cation" RELATED [ChEBI] synonym: "thiamine ion" RELATED [ChemIDplus] synonym: "thiamine(1+) ion" RELATED [ChEBI] synonym: "thiaminium" RELATED [ChEBI] synonym: "Vitamin B1" RELATED [KEGG_COMPOUND] synonym: "vitamin B1" RELATED [ChEBI] xref: Beilstein:3595616 {source="Beilstein"} xref: CAS:70-16-6 {source="ChemIDplus"} xref: Chemspider:1098 xref: Drug_Central:2832 {source="DrugCentral"} xref: DrugBank:DB00152 xref: FooDB:FDB008424 xref: Gmelin:334462 {source="Gmelin"} xref: HMDB:HMDB0000235 xref: KEGG:C00378 xref: KNApSAcK:C00000775 xref: LINCS:LSM-5996 xref: MetaCyc:THIAMINE xref: PDBeChem:VIB xref: PMID:10436256 {source="Europe PMC"} xref: PMID:10542220 {source="Europe PMC"} xref: PMID:10883001 {source="Europe PMC"} xref: PMID:11015250 {source="Europe PMC"} xref: PMID:11435118 {source="Europe PMC"} xref: PMID:11899071 {source="Europe PMC"} xref: PMID:11977806 {source="Europe PMC"} xref: PMID:12111441 {source="Europe PMC"} xref: PMID:1538220 {source="Europe PMC"} xref: PMID:15451668 {source="Europe PMC"} xref: PMID:15862682 {source="Europe PMC"} xref: PMID:16645728 {source="Europe PMC"} xref: PMID:17964830 {source="Europe PMC"} xref: PMID:18652651 {source="Europe PMC"} xref: PMID:21706007 {source="Europe PMC"} xref: PMID:21848803 {source="Europe PMC"} xref: PMID:24079939 {source="Europe PMC"} xref: PMID:24768306 {source="Europe PMC"} xref: PMID:7291135 {source="Europe PMC"} xref: PMID:7731897 {source="Europe PMC"} xref: PMID:7733128 {source="Europe PMC"} xref: PMID:8192530 {source="Europe PMC"} xref: PMID:8205249 {source="Europe PMC"} xref: PMID:8522961 {source="Europe PMC"} xref: PMID:8619543 {source="Europe PMC"} xref: PMID:9387133 {source="Europe PMC"} xref: Wikipedia:Thiamine is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:26948 ! vitamin B1 relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:49107 ! thiamine(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZRWCGZRTZMZEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.11176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N" xsd:string [Term] id: CHEBI:18401 name: phenylacetate namespace: chebi_ontology alt_id: CHEBI:14779 alt_id: CHEBI:25975 def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." [] subset: 3_STAR synonym: "2-phenylacetate" RELATED [UniProt] synonym: "2-phenylethanoate" RELATED [ChEBI] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "phenylacetate anion" RELATED [ChEBI] synonym: "phenylacetate(1-)" RELATED [ChEBI] synonym: "phenylacetic acid anion" RELATED [ChEBI] xref: Beilstein:3539899 {source="Beilstein"} xref: Gmelin:327522 {source="Gmelin"} xref: MetaCyc:PHENYLACETATE xref: Reaxys:3539899 {source="Reaxys"} xref: UM-BBD_compID:c0211 {source="UM-BBD"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30745 ! phenylacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLJVXDMOQOGPHL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.13998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)Cc1ccccc1" xsd:string [Term] id: CHEBI:18407 name: hydrogen cyanide namespace: chebi_ontology alt_id: CHEBI:13362 alt_id: CHEBI:5786 def: "A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom" [] subset: 3_STAR synonym: "[CHN]" RELATED [IUPAC] synonym: "Blausaeure" RELATED [ChEBI] synonym: "Cyanwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "formonitrile" RELATED [IUPAC] synonym: "HCN" RELATED [KEGG_COMPOUND] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocyanic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen cyanide" EXACT [KEGG_COMPOUND] synonym: "hydrogen cyanide" EXACT [IUPAC] synonym: "hydrogen cyanide" EXACT [UniProt] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC] xref: CAS:74-90-8 {source="ChemIDplus"} xref: CAS:74-90-8 {source="NIST Chemistry WebBook"} xref: CAS:74-90-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0060292 xref: KEGG:C01326 xref: KNApSAcK:C00007569 xref: MetaCyc:HCN xref: PMID:19849830 {source="Europe PMC"} xref: PMID:26700190 {source="Europe PMC"} xref: PMID:26778429 {source="Europe PMC"} xref: PMID:26823582 {source="Europe PMC"} xref: PMID:26940198 {source="Europe PMC"} xref: PMID:27123778 {source="Europe PMC"} xref: Reaxys:1718793 {source="Reaxys"} xref: Wikipedia:Hydrogen_cyanide is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:64909 ! poison relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:36856 ! hydrogen isocyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHN/c1-2/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LELOWRISYMNNSU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "27.02530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#N" xsd:string [Term] id: CHEBI:18421 name: superoxide namespace: chebi_ontology alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 subset: 3_STAR synonym: "(O2)(.-)" RELATED [IUPAC] synonym: "Dioxid(1-)" RELATED [ChEBI] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(1-)" RELATED [IUPAC] synonym: "hiperoxido" RELATED [ChEBI] synonym: "Hyperoxid" RELATED [ChEBI] synonym: "hyperoxide" RELATED [IUPAC] synonym: "O2(-)" RELATED [IUPAC] synonym: "O2(.-)" RELATED [IUPAC] synonym: "O2-" RELATED [KEGG_COMPOUND] synonym: "O2.-" RELATED [KEGG_COMPOUND] synonym: "superoxide" EXACT [IUPAC] synonym: "superoxide" EXACT [UniProt] synonym: "Superoxide anion" RELATED [KEGG_COMPOUND] synonym: "superoxide anion radical" RELATED [ChemIDplus] synonym: "superoxide radical" RELATED [ChEBI] synonym: "superoxide radical anion" RELATED [ChEBI] synonym: "superoxido" RELATED [ChEBI] synonym: "superoxyde" RELATED [ChEBI] xref: CAS:11062-77-4 {source="ChemIDplus"} xref: CAS:11062-77-4 {source="NIST Chemistry WebBook"} xref: Chemspider:4514331 xref: FooDB:FDB022880 xref: Gmelin:487 {source="Gmelin"} xref: HMDB:HMDB0002168 xref: KEGG:C00704 xref: MetaCyc:SUPER-OXIDE xref: PDBeChem:2FK xref: PMID:10440226 {source="Europe PMC"} xref: PMID:10523323 {source="Europe PMC"} xref: PMID:10588368 {source="Europe PMC"} xref: PMID:11008114 {source="Europe PMC"} xref: PMID:11333112 {source="Europe PMC"} xref: PMID:11485972 {source="Europe PMC"} xref: PMID:12097818 {source="Europe PMC"} xref: PMID:12137408 {source="Europe PMC"} xref: PMID:12598407 {source="Europe PMC"} xref: PMID:14529453 {source="Europe PMC"} xref: PMID:14703794 {source="Europe PMC"} xref: PMID:14726604 {source="Europe PMC"} xref: PMID:15586010 {source="Europe PMC"} xref: PMID:15807660 {source="Europe PMC"} xref: PMID:15952898 {source="Europe PMC"} xref: PMID:1671684 {source="Europe PMC"} xref: PMID:16771675 {source="Europe PMC"} xref: PMID:16814528 {source="Europe PMC"} xref: PMID:17052238 {source="Europe PMC"} xref: PMID:17303648 {source="Europe PMC"} xref: PMID:17531522 {source="Europe PMC"} xref: PMID:18519744 {source="Europe PMC"} xref: PMID:18827931 {source="Europe PMC"} xref: PMID:19273321 {source="Europe PMC"} xref: PMID:19482633 {source="Europe PMC"} xref: PMID:19628033 {source="Europe PMC"} xref: PMID:19857607 {source="Europe PMC"} xref: PMID:19914407 {source="Europe PMC"} xref: PMID:20868230 {source="Europe PMC"} xref: PMID:21297912 {source="Europe PMC"} xref: PMID:21434856 {source="Europe PMC"} xref: PMID:21473702 {source="Europe PMC"} xref: PMID:2160451 {source="Europe PMC"} xref: PMID:217531 {source="Europe PMC"} xref: PMID:22198225 {source="Europe PMC"} xref: PMID:22247596 {source="Europe PMC"} xref: PMID:22521482 {source="Europe PMC"} xref: PMID:22729857 {source="Europe PMC"} xref: PMID:22759590 {source="Europe PMC"} xref: PMID:23542447 {source="Europe PMC"} xref: PMID:23660153 {source="Europe PMC"} xref: PMID:23668959 {source="Europe PMC"} xref: PMID:24567847 {source="Europe PMC"} xref: PMID:24862271 {source="Europe PMC"} xref: PMID:2552230 {source="Europe PMC"} xref: PMID:26047895 {source="Europe PMC"} xref: PMID:26475962 {source="Europe PMC"} xref: PMID:26875845 {source="Europe PMC"} xref: PMID:27066025 {source="Europe PMC"} xref: PMID:27066179 {source="Europe PMC"} xref: PMID:27085844 {source="Europe PMC"} xref: PMID:27357008 {source="Europe PMC"} xref: PMID:27590268 {source="Europe PMC"} xref: PMID:27965593 {source="Europe PMC"} xref: PMID:28341974 {source="Europe PMC"} xref: PMID:28599858 {source="Europe PMC"} xref: PMID:28825637 {source="Europe PMC"} xref: PMID:28842347 {source="Europe PMC"} xref: PMID:28842493 {source="Europe PMC"} xref: PMID:29259135 {source="Europe PMC"} xref: PMID:29385710 {source="Europe PMC"} xref: PMID:29669742 {source="Europe PMC"} xref: PMID:29896077 {source="Europe PMC"} xref: PMID:30307099 {source="Europe PMC"} xref: PMID:30500433 {source="Europe PMC"} xref: PMID:30573187 {source="Europe PMC"} xref: PMID:30886134 {source="Europe PMC"} xref: PMID:31254369 {source="Europe PMC"} xref: PMID:31484901 {source="Europe PMC"} xref: PMID:32144830 {source="Europe PMC"} xref: PMID:32220789 {source="Europe PMC"} xref: PMID:32478084 {source="Europe PMC"} xref: PMID:32667121 {source="Europe PMC"} xref: PMID:32760286 {source="Europe PMC"} xref: PMID:32927603 {source="Europe PMC"} xref: PMID:33248264 {source="Europe PMC"} xref: PMID:33716500 {source="Europe PMC"} xref: PMID:33805942 {source="Europe PMC"} xref: PMID:34635271 {source="Europe PMC"} xref: PMID:7998676 {source="Europe PMC"} xref: PMID:8577306 {source="Europe PMC"} xref: PMID:8720916 {source="Europe PMC"} xref: PMID:8959373 {source="Europe PMC"} xref: PMID:9337481 {source="Europe PMC"} xref: Wikipedia:Superoxide is_a: CHEBI:33263 ! diatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:61073 ! oxygen radical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HO2/c1-2/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUUQCZGPVNCOIJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O][O-]" xsd:string [Term] id: CHEBI:18422 name: sulfur dioxide namespace: chebi_ontology alt_id: CHEBI:45789 alt_id: CHEBI:8992 alt_id: CHEBI:9351 comment: LanguaL term definition: Food additive; technological purpose(s): antioxidant, preservative. subset: 3_STAR synonym: "[SO2]" RELATED [] synonym: "dioxidosulfur" EXACT [] synonym: "R-764" RELATED [] synonym: "Schwefel(IV)-oxid" RELATED [] synonym: "Schwefeldioxid" RELATED [] synonym: "SO2" RELATED [] synonym: "SULFUR DIOXIDE" EXACT [] synonym: "Sulfur dioxide" EXACT [] synonym: "sulfur dioxide" EXACT [] synonym: "sulfurous anhydride" RELATED [] synonym: "sulfurous oxide" RELATED [] synonym: "sulphur dioxide" RELATED [] xref: CAS:7446-09-5 xref: Codex:\:220 xref: Europe:\:220 xref: Gmelin:1443 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3295 xref: KEGG:C05532 xref: KEGG:C09306 xref: KEGG:D05961 xref: PDBeChem:SO2 is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:48154 ! sulfur oxide is_a: FOODON:03412972 ! food additive property_value: hasSynonym "sulfur dioxide" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2S/c1-3-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RAHZWNYVWXNFOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "64.06480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.96190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=S=O" xsd:string property_value: IAO:0000118 "sulphur dioxide" 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:184376 name: streptidine(2+) namespace: chebi_ontology def: "A guanidinium ion obtained by protonation of both guanidino groups of streptidine; major species at pH 7.3." [] subset: 3_STAR synonym: "streptidine" RELATED [UniProt] synonym: "streptidine dication" RELATED [ChEBI] synonym: "{[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diazanediyl}bis(aminomethaniminium)" RELATED [IUPAC] synonym: "{[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diimino}bis(aminomethaniminium)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:60251 ! guanidinium ion relationship: is_conjugate_acid_of CHEBI:27405 ! streptidine property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H20N6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MSXMXWJPFIDEMT-FAEUDGQSSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.285" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.15351" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O" xsd:string [Term] id: CHEBI:18624 name: (E)-1,3-dichloropropene namespace: chebi_ontology def: "A 1,3-dichloropropene with a (E)-configuration." [] subset: 3_STAR synonym: "(1E)-1,3-Dichloro-1-propene" RELATED [NIST_Chemistry_WebBook] synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-1,3-Dichloro-1-propene" RELATED [ChemIDplus] synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus] synonym: "D-D 92" RELATED [KEGG_COMPOUND] synonym: "trans-1,3-Dichloro-1-propene" RELATED [ChemIDplus] synonym: "trans-1,3-Dichloropropene" RELATED [KEGG_COMPOUND] synonym: "trans-1,3-Dichloropropylene" RELATED [NIST_Chemistry_WebBook] synonym: "trans-3-Chloroallyl chloride" RELATED [KEGG_COMPOUND] xref: Beilstein:8403040 {source="Beilstein"} xref: CAS:10061-02-6 {source="NIST Chemistry WebBook"} xref: CAS:10061-02-6 {source="ChemIDplus"} xref: CAS:10061-02-6 {source="KEGG COMPOUND"} xref: CAS:542-75-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0013592 xref: KEGG:C06609 xref: KEGG:C18627 xref: MetaCyc:CPD-9112 xref: PMID:15473640 {source="Europe PMC"} xref: PMID:18576217 {source="Europe PMC"} xref: PMID:23899962 {source="Europe PMC"} xref: Reaxys:8403040 {source="Reaxys"} xref: UM-BBD_compID:c0611 {source="UM-BBD"} is_a: CHEBI:18918 ! 1,3-dichloropropene relationship: has_parent_hydride CHEBI:16052 ! propene relationship: has_role CHEBI:39276 ! fumigant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UOORRWUZONOOLO-OWOJBTEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.97000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC\\C=C\\Cl" xsd:string [Term] id: CHEBI:18723 name: nicotine namespace: chebi_ontology def: "A racemate composed of equimolar amounts of (R)- and (S)-nicotine." [] subset: 3_STAR synonym: "(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine" RELATED [KEGG_COMPOUND] synonym: "(+-)-nicotine" RELATED [ChemIDplus] synonym: "(R,S)-nicotine" RELATED [ChemIDplus] synonym: "(RS)-nicotine" RELATED [UM-BBD] synonym: "nicotin" RELATED [ChEBI] synonym: "nikotin" RELATED [ChEBI] synonym: "rac-3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:82108 "Beilstein" xref: Beilstein:82108 {source="Beilstein"} xref: Beilstein:82111 "Beilstein" xref: Beilstein:82111 {source="Beilstein"} xref: CAS:22083-74-5 "ChemIDplus" xref: CAS:22083-74-5 {source="ChemIDplus"} xref: CAS:22083-74-5 {source="KEGG COMPOUND"} xref: DrugBank:DB00184 xref: HMDB:HMDB0014330 xref: KEGG:C16150 xref: KNApSAcK:C00002057 xref: PMID:10751565 "Europe PMC" xref: PMID:10751565 {source="Europe PMC"} xref: PMID:11192937 "Europe PMC" xref: PMID:11192937 {source="Europe PMC"} xref: PMID:11471991 "Europe PMC" xref: PMID:11471991 {source="Europe PMC"} xref: PMID:11559179 "Europe PMC" xref: PMID:11559179 {source="Europe PMC"} xref: PMID:11682702 "Europe PMC" xref: PMID:11682702 {source="Europe PMC"} xref: PMID:11714820 "Europe PMC" xref: PMID:11714820 {source="Europe PMC"} xref: PMID:11719700 "Europe PMC" xref: PMID:11719700 {source="Europe PMC"} xref: PMID:11801622 "Europe PMC" xref: PMID:11801622 {source="Europe PMC"} xref: PMID:11818389 "Europe PMC" xref: PMID:11818389 {source="Europe PMC"} xref: PMID:11860617 "Europe PMC" xref: PMID:11860617 {source="Europe PMC"} xref: PMID:12197757 "Europe PMC" xref: PMID:12197757 {source="Europe PMC"} xref: PMID:12700710 "Europe PMC" xref: PMID:12700710 {source="Europe PMC"} xref: PMID:12965231 "Europe PMC" xref: PMID:12965231 {source="Europe PMC"} xref: PMID:14715938 "Europe PMC" xref: PMID:14715938 {source="Europe PMC"} xref: PMID:15183514 "Europe PMC" xref: PMID:15183514 {source="Europe PMC"} xref: PMID:15251917 "Europe PMC" xref: PMID:15251917 {source="Europe PMC"} xref: PMID:15313135 "Europe PMC" xref: PMID:15313135 {source="Europe PMC"} xref: PMID:15458549 "Europe PMC" xref: PMID:15458549 {source="Europe PMC"} xref: PMID:15707677 "Europe PMC" xref: PMID:15707677 {source="Europe PMC"} xref: PMID:15894687 "Europe PMC" xref: PMID:15894687 {source="Europe PMC"} xref: PMID:15960296 "Europe PMC" xref: PMID:15960296 {source="Europe PMC"} xref: PMID:15961264 "Europe PMC" xref: PMID:15961264 {source="Europe PMC"} xref: PMID:16496293 "Europe PMC" xref: PMID:16496293 {source="Europe PMC"} xref: PMID:16950410 "Europe PMC" xref: PMID:16950410 {source="Europe PMC"} xref: PMID:17167832 "Europe PMC" xref: PMID:17167832 {source="Europe PMC"} xref: PMID:17206646 "Europe PMC" xref: PMID:17206646 {source="Europe PMC"} xref: PMID:17438652 "Europe PMC" xref: PMID:17438652 {source="Europe PMC"} xref: PMID:17498149 "Europe PMC" xref: PMID:17498149 {source="Europe PMC"} xref: PMID:17942810 "Europe PMC" xref: PMID:17942810 {source="Europe PMC"} xref: PMID:18077004 "Europe PMC" xref: PMID:18077004 {source="Europe PMC"} xref: PMID:18311975 "Europe PMC" xref: PMID:18311975 {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:18651995 "Europe PMC" xref: PMID:18651995 {source="Europe PMC"} xref: PMID:18922921 "Europe PMC" xref: PMID:18922921 {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:19465085 "Europe PMC" xref: PMID:19465085 {source="Europe PMC"} xref: PMID:20338106 "Europe PMC" xref: PMID:20338106 {source="Europe PMC"} xref: PMID:20528766 "Europe PMC" xref: PMID:20528766 {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:22129149 "Europe PMC" xref: PMID:22129149 {source="Europe PMC"} xref: PMID:22218403 "Europe PMC" xref: PMID:22218403 {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:22448647 "Europe PMC" xref: PMID:22448647 {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:22573728 "Europe PMC" xref: PMID:22573728 {source="Europe PMC"} xref: PMID:22585541 "Europe PMC" xref: PMID:22585541 {source="Europe PMC"} xref: PMID:22589423 "Europe PMC" xref: PMID:22589423 {source="Europe PMC"} xref: PMID:22770225 "Europe PMC" xref: PMID:22770225 {source="Europe PMC"} xref: PMID:22792725 "Europe PMC" xref: PMID:22792725 {source="Europe PMC"} xref: PMID:22855884 "Europe PMC" xref: PMID:22855884 {source="Europe PMC"} xref: PMID:22930863 "Europe PMC" xref: PMID:22930863 {source="Europe PMC"} xref: PMID:22935730 "Europe PMC" xref: PMID:22935730 {source="Europe PMC"} xref: PMID:23108361 "Europe PMC" xref: PMID:23108361 {source="Europe PMC"} xref: PMID:23117126 "Europe PMC" xref: PMID:23117126 {source="Europe PMC"} xref: PMID:7097594 "Europe PMC" xref: PMID:7097594 {source="Europe PMC"} xref: PMID:7564279 "Europe PMC" xref: PMID:7564279 {source="Europe PMC"} xref: PMID:7566693 "Europe PMC" xref: PMID:7566693 {source="Europe PMC"} xref: PMID:7807214 "Europe PMC" xref: PMID:7807214 {source="Europe PMC"} xref: PMID:7896575 "Europe PMC" xref: PMID:7896575 {source="Europe PMC"} xref: PMID:8156919 "Europe PMC" xref: PMID:8156919 {source="Europe PMC"} xref: PMID:8545712 "Europe PMC" xref: PMID:8545712 {source="Europe PMC"} xref: PMID:8764340 "Europe PMC" xref: PMID:8764340 {source="Europe PMC"} xref: PMID:9203638 "Europe PMC" xref: PMID:9203638 {source="Europe PMC"} xref: PMID:9450943 "Europe PMC" xref: PMID:9450943 {source="Europe PMC"} xref: PMID:9621392 "Europe PMC" xref: PMID:9621392 {source="Europe PMC"} xref: Reaxys:82108 {source="Reaxys"} xref: Reaxys:82108 "Reaxys" xref: UM-BBD_compID:c0468 {source="UM-BBD"} xref: UM-BBD_compID:c0468 "UM-BBD" xref: Wikipedia:Nicotine is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:17688 ! (S)-nicotine relationship: has_part CHEBI:39162 ! (R)-nicotine relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:47958 ! nicotinic acetylcholine receptor agonist relationship: has_role CHEBI:49110 ! peripheral nervous system drug relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:59163 ! biomarker [Term] id: CHEBI:188144 name: chlorimuron-ethyl(1-) namespace: chebi_ontology subset: 2_STAR synonym: "chlorimuron-ethyl" RELATED [UniProt] is_a: CHEBI:48471 ! sulfamoylbenzoate is_a: CHEBI:76983 ! N-sulfonylurea relationship: is_conjugate_base_of CHEBI:47319 ! chlorimuron-ethyl property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14ClN4O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSWAMPCUPHPTTC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "413.810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "413.03281" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C(N=C1OC)NC([N-]S(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl" xsd:string [Term] id: CHEBI:188147 name: urea herbicide namespace: chebi_ontology def: "An herbicide which is primarily composed of urea (also known as carbamide)." [] subset: 2_STAR synonym: "substituted urea herbicide" RELATED [SUBMITTER] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:188148 name: organophosphorus herbicide namespace: chebi_ontology def: "An herbicide which contains a chemically reactive phosphate ester side chain." [] subset: 2_STAR is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:188149 name: nitrile herbicide namespace: chebi_ontology def: "An herbicide which has a benzene ring that contains a cyanide grouping." [] subset: 2_STAR is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:188151 name: anticoagulant rodenticide namespace: chebi_ontology def: "A rodenticide which contains one or more active ingredients and when consumed by rodents results in the inability to produce essential blood-clotting factors." [] subset: 2_STAR xref: Wikipedia:https\://en.wikipedia.org/wiki/Rodenticide#Anticoagulants {source="SUBMITTER"} is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:18853 name: 1,1-dimethylhydrazine namespace: chebi_ontology def: "A member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1." [] subset: 3_STAR synonym: "1,1-Dimethylhydrazin" RELATED [ChemIDplus] synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC] synonym: "Dimazine" RELATED [ChemIDplus] synonym: "gem-Dimethylhydrazine" RELATED [ChemIDplus] synonym: "N,N-Dimethylhydrazine" RELATED [ChemIDplus] synonym: "unsymmetrical dimethylhydrazine" RELATED [ChEBI] xref: Beilstein:605261 {source="Beilstein"} xref: CAS:57-14-7 {source="NIST Chemistry WebBook"} xref: CAS:57-14-7 {source="ChemIDplus"} xref: CAS:57-14-7 {source="KEGG COMPOUND"} xref: KEGG:C19233 xref: PMID:13438582 {source="Europe PMC"} xref: PMID:15585150 {source="Europe PMC"} xref: PMID:17234248 {source="Europe PMC"} xref: PMID:20638496 {source="Europe PMC"} xref: PMID:5569836 {source="Europe PMC"} xref: Reaxys:605261 {source="Reaxys"} xref: Wikipedia:Unsymmetrical_dimethylhydrazine is_a: CHEBI:24631 ! hydrazines relationship: has_functional_parent CHEBI:15571 ! hydrazine relationship: has_role CHEBI:33292 ! fuel relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RHUYHJGZWVXEHW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)N" xsd:string [Term] id: CHEBI:18882 name: 1,2-dichloroethene namespace: chebi_ontology subset: 3_STAR synonym: "1,2-Dichloraethen" RELATED [ChEBI] synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-dichloroethylene" RELATED [ChemIDplus] synonym: "acetylene dichloride" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1719345 {source="ChemIDplus"} xref: CAS:540-59-0 {source="ChemIDplus"} xref: CAS:540-59-0 {source="NIST Chemistry WebBook"} xref: Gmelin:100732 {source="Gmelin"} is_a: CHEBI:23142 ! chloroethenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KFUSEUYYWQURPO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)=C([H])Cl" xsd:string [Term] id: CHEBI:18918 name: 1,3-dichloropropene namespace: chebi_ontology def: "A chloropropene with two chloro substituents at positions 1 and 3 respectively.." [] subset: 3_STAR xref: Pesticides:1\,3-dichloropropene {source="Alan Wood's Pesticides"} xref: PMID:19259476 {source="Europe PMC"} xref: Wikipedia:1\,3-dichloropropene is_a: CHEBI:23162 ! chloropropene relationship: has_role CHEBI:25491 ! nematicide [Term] id: CHEBI:18946 name: delta-lactone namespace: chebi_ontology def: "A lactone having a six-membered lactone ring." [] subset: 3_STAR synonym: "1,5-lactone" RELATED [ChEBI] synonym: "1,5-lactones" RELATED [ChEBI] synonym: "delta-lactona" RELATED [ChEBI] synonym: "delta-lactonas" RELATED [ChEBI] synonym: "delta-lactone" EXACT [ChEBI] synonym: "delta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:189832 name: hydroperoxy polyunsaturated fatty acid namespace: chebi_ontology def: "Any polyunsaturated fatty acid carrying one or more hydroperoxy substituents." [] subset: 3_STAR synonym: "hydroperoxy polyunsaturated fatty acids" RELATED [ChEBI] is_a: CHEBI:194321 ! hydroperoxy unsaturated fatty acid is_a: CHEBI:26208 ! polyunsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:134019 ! hydroperoxy polyunsaturated fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.99531" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OO[*]C(O)=O" xsd:string [Term] id: CHEBI:190295 name: inorganic calcium salt namespace: chebi_ontology def: "A calcium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:28457049 {source="SUBMITTER"} is_a: CDNO:0000015 ! dietary calcium is_a: CHEBI:24839 ! inorganic salt 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:190297 name: inorganic magnesium salt namespace: chebi_ontology def: "A magnesium salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:16548135 is_a: CDNO:0000017 ! dietary magnesium is_a: CHEBI:24839 ! inorganic salt 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:190300 name: inorganic phosphate salt namespace: chebi_ontology def: "A phosphate salt that lacks C-H bonds" [] subset: 2_STAR xref: PMID:11434984 is_a: CDNO:0000018 ! dietary phosphorus is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:37853 ! phosphate salt 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:190303 name: inorganic potassium salt namespace: chebi_ontology def: "A potassium salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000019 ! dietary potassium is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26218 ! potassium salt 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:190358 name: azobenzene namespace: chebi_ontology def: "A molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds." [] subset: 3_STAR synonym: "(E)-1,2-diphenyldiazene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Diphenyldiazene" RELATED [ChemIDplus] synonym: "Azobenzide" RELATED [ChemIDplus] synonym: "Azobenzol" RELATED [ChemIDplus] synonym: "Azobisbenzene" RELATED [ChemIDplus] synonym: "Azodibenzene" RELATED [ChemIDplus] synonym: "Azodibenzeneazofume" RELATED [ChemIDplus] synonym: "Azofume" RELATED [ChemIDplus] synonym: "Benzeneazobenzene" RELATED [ChemIDplus] synonym: "Benzofume" RELATED [ChemIDplus] synonym: "Diazobenzene" RELATED [ChemIDplus] synonym: "Diphenyldiazene" RELATED [ChemIDplus] synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC] synonym: "Diphenyldiimide" RELATED [ChemIDplus] synonym: "trans-Azobenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:742609 {source="Beilstein"} xref: CAS:103-33-3 {source="ChemIDplus"} xref: CAS:103-33-3 {source="NIST Chemistry WebBook"} xref: Gmelin:4376 {source="Gmelin"} xref: PPDB:1296 is_a: CHEBI:22682 ! azobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMLAVOWQYNRWNQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.22120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)N=Nc1ccccc1" xsd:string [Term] id: CHEBI:190420 name: inorganic iron salt namespace: chebi_ontology def: "A iron salt that lacks C-H bonds" [] subset: 2_STAR is_a: CDNO:0000026 ! dietary iron property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:191197 name: branched-chain keto acid namespace: chebi_ontology def: "An oxo carboxylic acid in which the parent hydrocarbon chain has one or more alkyl substituents. Derivatives formed from the first step in the metabolism of branched-chain amino acids and can provide important information on animal health and disease." [] subset: 3_STAR synonym: "BCKA" RELATED [ChEBI] synonym: "BCKAs" RELATED [ChEBI] synonym: "branched-chain keto acids" RELATED [ChEBI] synonym: "branched-chain ketoacid" RELATED [ChEBI] synonym: "branched-chain ketoacids" RELATED [ChEBI] xref: PMCID:PMC8181598 {source="Europe PMC"} xref: PMID:23684523 {source="Europe PMC"} xref: PMID:29324714 {source="Europe PMC"} xref: PMID:31092703 {source="Europe PMC"} xref: PMID:31416902 {source="Europe PMC"} xref: PMID:31504096 {source="Europe PMC"} xref: PMID:32784821 {source="Europe PMC"} xref: PMID:32878988 {source="Europe PMC"} xref: PMID:33522397 {source="Europe PMC"} xref: PMID:34798641 {source="Europe PMC"} xref: PMID:35075301 {source="Europe PMC"} is_a: CHEBI:25754 ! oxo carboxylic acid relationship: is_conjugate_acid_of CHEBI:191201 ! branched-chain keto acid anion [Term] id: CHEBI:191201 name: branched-chain keto acid anion namespace: chebi_ontology def: "An oxo carboxylic acid anion that is the conjugate base of branched-chain keto acid resulting from the deprotonation of the carboxy group." [] subset: 3_STAR synonym: "BCKA anion" RELATED [ChEBI] synonym: "BCKA anions" RELATED [ChEBI] synonym: "branched-chain keto acid anions" RELATED [ChEBI] synonym: "branched-chain ketoacid anion" RELATED [ChEBI] synonym: "branched-chain ketoacid anions" RELATED [ChEBI] is_a: CHEBI:35903 ! oxo carboxylic acid anion relationship: is_conjugate_base_of CHEBI:191197 ! branched-chain keto acid [Term] id: CHEBI:19168 name: 17-oxo steroid namespace: chebi_ontology def: "Any oxo steroid carrying the oxo group at position 17." [] subset: 3_STAR synonym: "17-keto steroid" RELATED [ChEBI] synonym: "17-keto steroids" RELATED [ChEBI] synonym: "17-ketosteroid" RELATED [ChEBI] synonym: "17-ketosteroids" RELATED [ChEBI] synonym: "17-oxo steroids" RELATED [ChEBI] synonym: "17-oxosteroid" RELATED [ChEBI] synonym: "17-oxosteroids" RELATED [ChEBI] synonym: "a 17-oxo steroid" RELATED [UniProt] is_a: CHEBI:35789 ! oxo steroid is_a: CHEBI:3992 ! cyclic ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H27OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "259.407" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.20619" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC12CCC3C(CCC4CCCCC34[*])C1CCC2=O" xsd:string [Term] id: CHEBI:192484 name: ciprofloxacin zwitterion namespace: chebi_ontology def: "A zwitterion formed from ciprofloxacin by transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:CPD-12843 xref: PMID:11202360 {source="SUBMITTER"} xref: PMID:12084502 {source="SUBMITTER"} xref: PMID:21368411 {source="Europe PMC"} xref: PMID:9303400 {source="SUBMITTER"} is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:100241 ! ciprofloxacin 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 "331.347" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.13322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O" xsd:string [Term] id: CHEBI:192486 name: ciprofloxacin(1+) namespace: chebi_ontology def: "A secondary ammonium ion that is the conjugate acid of ciprofloxacin resulting from the protonation of the NH group; major species at acidic pH." [] subset: 3_STAR synonym: "4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium" EXACT IUPAC_NAME [IUPAC] synonym: "ciprofloxacin cation" RELATED [ChEBI] xref: PMID:35371545 {source="Europe PMC"} is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:100241 ! ciprofloxacin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H19FN3O3" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYSWGUAQZAJSOK-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "332.355" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "332.14050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O" xsd:string [Term] id: CHEBI:192499 name: anthoxanthin is_a: CHEBI:47916 ! flavonoid property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:19255 name: pyrimidine 2'-deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine 2'-deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:68472 ! pyrimidine deoxyribonucleoside [Term] id: CHEBI:193111 name: methylcarbamate namespace: chebi_ontology def: "The conjugate base of methylcarbamic acid; major microspecies at pH 7.3." [] subset: 2_STAR synonym: "methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "N-methyl carbamate" RELATED [UniProt] synonym: "N-methylcarbamate" RELATED [ChEBI] xref: MetaCyc:CPD-22706 is_a: CHEBI:37022 ! amino-acid anion relationship: has_functional_parent CHEBI:13941 ! carbamate relationship: is_conjugate_base_of CHEBI:45379 ! methylcarbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFEJKYYYVXYMMS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC([O-])=O" xsd:string [Term] id: CHEBI:19331 name: (2,4,5-trichlorophenoxy)acetate namespace: chebi_ontology def: "A chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid." [] subset: 3_STAR synonym: "(2,4,5-trichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "2,4,5-trichlorophenoxyacetate" RELATED [ChEBI] xref: Gmelin:434053 {source="Gmelin"} xref: MetaCyc:CPD-10896 xref: UM-BBD_compID:c0361 {source="UM-BBD"} is_a: CHEBI:23151 ! chlorophenoxyacetate anion relationship: is_conjugate_base_of CHEBI:27903 ! (2,4,5-trichlorophenoxy)acetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H4Cl3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SMYMJHWAQXWPDB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.47366" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.92315" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:19351 name: (2,4-dichlorophenoxy)acetate namespace: chebi_ontology def: "A chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2,4-dichlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "(2,4-dichlorophenoxy)acetate" EXACT [UniProt] synonym: "2,4-D" RELATED [UM-BBD] synonym: "2,4-dichlorophenoxyacetate" RELATED [ChEBI] xref: Beilstein:3614847 {source="Beilstein"} xref: Gmelin:330841 {source="Gmelin"} xref: MetaCyc:CPD-9009 xref: UM-BBD_compID:c0288 {source="UM-BBD"} is_a: CHEBI:23151 ! chlorophenoxyacetate anion relationship: is_conjugate_base_of CHEBI:28854 ! 2,4-D property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVSKIKFHRZPJSS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.03000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.96212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1ccc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:19391 name: 2,6-dibromophenol namespace: chebi_ontology def: "A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines." [] subset: 3_STAR synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2043614 {source="Beilstein"} xref: CAS:608-33-3 {source="ChemIDplus"} xref: CAS:608-33-3 {source="NIST Chemistry WebBook"} xref: CAS:608-33-3 {source="KEGG COMPOUND"} xref: Gmelin:1006446 {source="Gmelin"} xref: KEGG:C16247 xref: UM-BBD_compID:c0533 {source="UM-BBD"} is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:33625 ! dibromophenol relationship: has_functional_parent CHEBI:37151 ! 1,3-dibromobenzene relationship: has_role CHEBI:76507 ! marine metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Br2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SSIZLKDLDKIHEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "251.90336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.86289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Br)cccc1Br" xsd:string [Term] id: CHEBI:194240 name: omega-methyl-medium-chain fatty acid anion namespace: chebi_ontology def: "A medium-chain fatty acid anion obtained by deprotonation of the carboxy group of any omega-methyl fatty acid; major species at pH 7.3." [] subset: 2_STAR synonym: "an omega-methyl-medium-chain fatty acid" RELATED [UniProt] synonym: "omega-methyl-medium-chain fatty acid(1-)" RELATED [SUBMITTER] xref: PMID:17213671 {source="SUBMITTER"} is_a: CHEBI:59558 ! medium-chain fatty acid anion is_a: CHEBI:76619 ! omega-methyl fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" 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-])=O" xsd:string [Term] id: CHEBI:194306 name: omega-hydroxy-short-chain fatty acid namespace: chebi_ontology def: "A omega-hydroxy-fatty acid with a chain length of less than C6." [] subset: 3_STAR synonym: "omega-hydroxy short-chain fatty acid" RELATED [ChEBI] synonym: "omega-hydroxy short-chain fatty acids" RELATED [ChEBI] synonym: "omega-hydroxy-short-chain fatty acids" RELATED [ChEBI] synonym: "short-chain omega-hydroxy-fatty acid" RELATED [ChEBI] synonym: "short-chain omega-hydroxy-fatty acids" RELATED [ChEBI] is_a: CHEBI:10615 ! omega-hydroxy fatty acid is_a: CHEBI:26666 ! short-chain fatty acid [Term] id: CHEBI:19432 name: 2-acetamidofluorenes namespace: chebi_ontology def: "An ortho-fused polycyclic arene, or derivative thereof, that consists of 9H-fluorene bearing an acetamido substituent at position 2." [] subset: 3_STAR is_a: CHEBI:24059 ! fluorenes [Term] id: CHEBI:194321 name: hydroperoxy unsaturated fatty acid namespace: chebi_ontology def: "Any unsaturated fatty acid carrying one or more hydroperoxy substituents." [] subset: 3_STAR synonym: "hydroperoxy unsaturated fatty acids" RELATED [ChEBI] is_a: CHEBI:27208 ! unsaturated fatty acid is_a: CHEBI:64009 ! hydroperoxy fatty acid [Term] id: CHEBI:19503 name: propachlor namespace: chebi_ontology def: "An anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent." [] subset: 3_STAR synonym: "2-Chloro-N-(1-methylethyl)-N-phenylacetamide" RELATED [ChemIDplus] synonym: "2-chloro-N-isopropyl-N-phenylacetamide" EXACT IUPAC_NAME [IUPAC] synonym: "2-chloro-N-isopropylacetanilide" RELATED [ChEBI] synonym: "alpha-chloro-N-isopropylacetanilid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Chloro-N-isopropylacetanilide" RELATED [ChemIDplus] synonym: "Bexton 4L" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloressigsaeure-N-isopropylanilid" RELATED [ChemIDplus] synonym: "Kartex A" RELATED BRAND_NAME [ChemIDplus] synonym: "N-isopropyl-2-chloroacetanilide" RELATED [ChEBI] synonym: "N-isopropyl-alpha-chloroacetanilide" RELATED [UM-BBD] synonym: "Nitacid" RELATED BRAND_NAME [ChemIDplus] synonym: "Niticid" RELATED BRAND_NAME [ChemIDplus] synonym: "Propachlore" RELATED BRAND_NAME [ChemIDplus] synonym: "Ramrod 65" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2103903 {source="ChemIDplus"} xref: CAS:1918-16-7 {source="ChemIDplus"} xref: CAS:1918-16-7 {source="NIST Chemistry WebBook"} xref: CAS:1918-16-7 {source="KEGG COMPOUND"} xref: KEGG:C18759 xref: Pesticides:propachlor {source="Alan Wood's Pesticides"} xref: PMID:22953837 {source="Europe PMC"} xref: PMID:7272464 {source="Europe PMC"} xref: PPDB:543 xref: Reaxys:2103903 {source="Reaxys"} xref: UM-BBD_compID:c0653 {source="UM-BBD"} xref: Wikipedia:Propachlor is_a: CHEBI:13248 ! anilide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H14ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MFOUDYKPLGXPGO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.68800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.07639" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)N(C(=O)CCl)c1ccccc1" xsd:string [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI] is_a: CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:20156 name: 3-oxo-Delta(1) steroid namespace: chebi_ontology alt_id: CHEBI:13603 alt_id: CHEBI:1625 def: "Any 3-oxo steroid that contains a double bond between positions 1 and 2." [] subset: 3_STAR synonym: "3-keto-Delta(1) steroid" RELATED [ChEBI] synonym: "3-keto-Delta(1) steroids" RELATED [ChEBI] synonym: "3-oxo Delta(1)-steroid" RELATED [ChEBI] synonym: "3-oxo Delta(1)-steroids" RELATED [ChEBI] synonym: "3-oxo-Delta(1) steroid" EXACT [ChEBI] synonym: "3-oxo-Delta(1) steroids" RELATED [ChEBI] synonym: "3-oxo-Delta(1)-steroids" RELATED [ChEBI] synonym: "3-oxo-Delta1-steroid" RELATED [ChEBI] synonym: "3-oxo-Delta1-steroids" RELATED [ChEBI] synonym: "a 3-oxo-Delta(1)-steroid" RELATED [UniProt] xref: KEGG:C02941 xref: MetaCyc:3-Oxo-Delta-1-Steroids is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:51689 ! enone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H27OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.20619" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(C=CC(C4)=O)C" xsd:string [Term] id: CHEBI:20313 name: 4-aminobenzenesulfonate namespace: chebi_ontology def: "An aminobenzenesulfonate that is the conjugate base of 4-aminobenzenesulfonic acid." [] subset: 3_STAR synonym: "4-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1876299 {source="Beilstein"} xref: Gmelin:131013 {source="Gmelin"} xref: Reaxys:1876299 {source="Reaxys"} xref: UM-BBD_compID:c0551 {source="UM-BBD"} is_a: CHEBI:22493 ! aminobenzenesulfonate relationship: has_role CHEBI:76206 ! xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:27500 ! 4-aminobenzenesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVBSAKJJOYLTQU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.18200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.00739" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S([O-])(=O)=O" xsd:string [Term] id: CHEBI:20331 name: 4-chloroaniline namespace: chebi_ontology alt_id: CHEBI:116809 alt_id: CHEBI:34397 def: "A chloroaniline in which the chloro atom is para to the aniline amino group." [] subset: 3_STAR synonym: "1-Amino-4-chlorobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Amino-1-chlorobenzene" RELATED [ChemIDplus] synonym: "4-Chloro-phenylamine" RELATED [ChEMBL] synonym: "4-Chloroaniline" EXACT [KEGG_COMPOUND] synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-Chlorobenzenamine" RELATED [ChemIDplus] synonym: "p-Chloroaniline" RELATED [ChemIDplus] synonym: "para-Chloroaniline" RELATED [ChemIDplus] xref: Beilstein:471359 {source="Beilstein"} xref: CAS:106-47-8 {source="KEGG COMPOUND"} xref: CAS:106-47-8 {source="NIST Chemistry WebBook"} xref: CAS:106-47-8 {source="ChemIDplus"} xref: KEGG:C14450 xref: PMID:10848923 {source="Europe PMC"} xref: PMID:24038698 {source="Europe PMC"} xref: Reaxys:471359 {source="Reaxys"} xref: UM-BBD_compID:c0766 {source="UM-BBD"} xref: Wikipedia:4-Chloroaniline is_a: CHEBI:23130 ! chloroaniline is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6ClN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSNSCYSYFYORTR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.57200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.01888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:20432 name: imidazolone namespace: chebi_ontology subset: 3_STAR synonym: "imidazolones" RELATED [ChEBI] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:20569 name: EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of 3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19)." [] subset: 3_STAR synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitors" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitors" RELATED [ChEBI] synonym: "EPSP synthase inhibitor" RELATED [ChEBI] synonym: "EPSP synthase inhibitors" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitor" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:20612 name: 5-methyltetrahydrofolate namespace: chebi_ontology def: "A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] subset: 3_STAR synonym: "5-methyltetrahydrofolates" RELATED [ChEBI] is_a: CHEBI:25345 ! methyltetrahydrofolate [Term] id: CHEBI:20664 name: 5beta-cholane namespace: chebi_ontology subset: 3_STAR synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2048472 {source="Beilstein"} is_a: CHEBI:35519 ! cholane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H42" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSHQKIURKJITMZ-OBUPQJQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.59028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.32865" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" xsd:string [Term] id: CHEBI:20702 name: 2-aminopurines namespace: chebi_ontology def: "Any aminopurine having the amino substituent at the 2-position." [] subset: 3_STAR synonym: "2-aminopurines" EXACT [ChEBI] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20706 name: 6-aminopurines namespace: chebi_ontology def: "Any compound having 6-aminopurine (adenine) as part of its structure." [] subset: 3_STAR synonym: "6-aminopurines" EXACT [ChEBI] xref: PMID:1646334 {source="Europe PMC"} xref: PMID:18524423 {source="Europe PMC"} xref: PMID:7342604 {source="Europe PMC"} is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:207496 name: furfuryl alcohol namespace: chebi_ontology def: "A furan bearing a hydroxymethyl substituent at the 2-position." [] subset: 3_STAR synonym: "(2-furyl)methanol" RELATED [ChemIDplus] synonym: "2-Furancarbinol" RELATED [ChemIDplus] synonym: "2-Furane-methanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Furanmethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Furanylmethanol" RELATED [ChemIDplus] synonym: "2-Furfuryl alcohol" RELATED [ChemIDplus] synonym: "2-Furylcarbinol" RELATED [ChemIDplus] synonym: "2-Furylmethanol" RELATED [ChemIDplus] synonym: "2-Hydroxymethylfuran" RELATED [ChemIDplus] synonym: "2-hydroxymethylfurane" RELATED [NIST_Chemistry_WebBook] synonym: "5-Hydroxymethylfuran" RELATED [ChemIDplus] synonym: "alpha-furylcarbinol" RELATED [ChemIDplus] synonym: "Furan-2-yl-methanol" RELATED [ChEMBL] synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC] synonym: "Furfural alcohol" RELATED [ChemIDplus] synonym: "Furfuranol" RELATED [ChemIDplus] synonym: "Furylcarbinol" RELATED [ChemIDplus] xref: Beilstein:106291 {source="Beilstein"} xref: CAS:98-00-0 {source="NIST Chemistry WebBook"} xref: CAS:98-00-0 {source="ChemIDplus"} xref: HMDB:HMDB0013742 xref: KEGG:C20441 xref: MetaCyc:CPD-14102 xref: PMID:15081000 {source="ChEMBL"} xref: PMID:22648683 {source="Europe PMC"} xref: PMID:22785445 {source="Europe PMC"} xref: PMID:23466497 {source="Europe PMC"} xref: PMID:24215289 {source="Europe PMC"} xref: PMID:2917974 {source="Europe PMC"} xref: Reaxys:106291 {source="Reaxys"} xref: Wikipedia:Furfuryl_alcohol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24129 ! furans relationship: has_role CHEBI:77523 ! Maillard reaction product property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPFVYQJUAUNWIW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.09990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1ccco1" xsd:string [Term] id: CHEBI:20857 name: C-glycosyl compound namespace: chebi_ontology def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond." [] subset: 3_STAR synonym: "C-glycoside" RELATED [ChEBI] synonym: "C-glycosides" RELATED [ChEBI] synonym: "C-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:21601 name: N-acetyl-D-hexosamine namespace: chebi_ontology def: "Any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine." [] subset: 3_STAR synonym: "N-acetyl-D-hexosamine" EXACT [UniProt] synonym: "N-acetyl-D-hexosamines" RELATED [ChEBI] synonym: "N-acetylhexosamine" RELATED [ChEBI] synonym: "N-acetylhexosamines" RELATED [ChEBI] is_a: CHEBI:7203 ! N-acetylhexosamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVRNDRQMDRJTHS-BKJPEWSUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O" xsd:string [Term] id: CHEBI:21638 name: N-acylglucosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylglucosamine" EXACT [ChEBI] synonym: "N-acylglucosamines" RELATED [ChEBI] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:21644 name: N-acyl-L-amino acid namespace: chebi_ontology def: "Any N-acylamino acid having L-configuration." [] subset: 3_STAR is_a: CHEBI:51569 ! N-acyl-amino acid relationship: is_enantiomer_of CHEBI:15778 ! N-acyl-D-amino acid [Term] id: CHEBI:21656 name: N-acyl-hexosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acyl-hexosamine" EXACT [ChEBI] synonym: "N-acyl-hexosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:21731 name: N-glycosyl compound namespace: chebi_ontology def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond." [] subset: 3_STAR synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC] synonym: "glycosylamines" RELATED [IUPAC] synonym: "N-glycoside" RELATED [ChEBI] synonym: "N-glycosides" RELATED [ChEBI] synonym: "N-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine namespace: chebi_ontology alt_id: CHEBI:34872 def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" [] subset: 3_STAR synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus] synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus] synonym: "Methylnitronitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "MNG" RELATED [ChemIDplus] synonym: "MNNG" RELATED [KEGG_COMPOUND] synonym: "MNNG" RELATED [ChemIDplus] synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG_COMPOUND] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI] synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus] xref: Beilstein:1779490 {source="Beilstein"} xref: CAS:70-25-7 {source="NIST Chemistry WebBook"} xref: CAS:70-25-7 {source="KEGG COMPOUND"} xref: CAS:70-25-7 {source="ChemIDplus"} xref: KEGG:C14592 is_a: CHEBI:35800 ! nitroso compound relationship: has_functional_parent CHEBI:39179 ! nitroguanidine relationship: has_role CHEBI:22333 ! alkylating agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5N5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZUNGTLZRAYYDE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.09280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.03924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(N=O)C(=N)N[N+]([O-])=O" xsd:string [Term] id: CHEBI:22063 name: sulfoxide namespace: chebi_ontology alt_id: CHEBI:35813 def: "An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H)." [] subset: 3_STAR synonym: "S-oxides" RELATED [ChEBI] synonym: "sulfoxide" EXACT [ChEBI] synonym: "sulfoxides" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:22152 name: 2-cis-abscisic acid namespace: chebi_ontology def: "A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry." [] subset: 3_STAR synonym: "(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "abscisic acid" RELATED [ChEBI] synonym: "Abscisinsaeure" RELATED [ChEBI] synonym: "Abszisinsaeure" RELATED [ChEBI] synonym: "acide abscissique" RELATED [ChEBI] synonym: "acido abscisico" RELATED [ChEBI] xref: Beilstein:2698956 {source="Beilstein"} is_a: CHEBI:62431 ! abscisic acids relationship: has_role CHEBI:73191 ! abscisic acid receptor agonist relationship: is_conjugate_acid_of CHEBI:62071 ! 2-cis-abscisate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H20O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLIDBLDQVAYHNE-LXGGSRJLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.31690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.13616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" xsd:string [Term] id: CHEBI:22153 name: acaricide namespace: chebi_ontology def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] subset: 3_STAR synonym: "acaricides" RELATED [ChEBI] synonym: "Akarizid" RELATED [ChEBI] synonym: "Akarizide" RELATED [ChEBI] synonym: "miticide" RELATED [ChEBI] xref: Wikipedia:Acaricide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22160 name: acetamides namespace: chebi_ontology def: "Compounds with the general formula RNHC(=O)CH3." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22180 name: EC 2.2.1.6 (acetolactate synthase) inhibitor namespace: chebi_ontology def: "An EC 2.2.1.* (transketolase/transaldolase) inhibitor that interferes with the action of acetolactate synthase (EC 2.2.1.6)." [] subset: 3_STAR synonym: "acetohydroxy acid synthetase inhibitor" RELATED [ChEBI] synonym: "acetohydroxy acid synthetase inhibitors" RELATED [ChEBI] synonym: "acetohydroxyacid synthase inhibitor" RELATED [ChEBI] synonym: "acetohydroxyacid synthase inhibitors" RELATED [ChEBI] synonym: "acetolactate pyruvate-lyase (carboxylating) inhibitor" RELATED [ChEBI] synonym: "acetolactate pyruvate-lyase (carboxylating) inhibitors" RELATED [ChEBI] synonym: "acetolactate synthase (EC 2.2.1.6) inhibitor" RELATED [ChEBI] synonym: "acetolactate synthase (EC 2.2.1.6) inhibitors" RELATED [ChEBI] synonym: "acetolactate synthase inhibitor" RELATED [ChEBI] synonym: "acetolactate synthase inhibitors" RELATED [ChEBI] synonym: "acetolactic synthetase inhibitor" RELATED [ChEBI] synonym: "acetolactic synthetase inhibitors" RELATED [ChEBI] synonym: "alpha-acetohydroxy acid synthetase inhibitor" RELATED [ChEBI] synonym: "alpha-acetohydroxy acid synthetase inhibitors" RELATED [ChEBI] synonym: "alpha-acetohydroxyacid synthase inhibitor" RELATED [ChEBI] synonym: "alpha-acetohydroxyacid synthase inhibitors" RELATED [ChEBI] synonym: "alpha-acetolactate synthase inhibitor" RELATED [ChEBI] synonym: "alpha-acetolactate synthase inhibitors" RELATED [ChEBI] synonym: "alpha-acetolactate synthetase inhibitor" RELATED [ChEBI] synonym: "alpha-acetolactate synthetase inhibitors" RELATED [ChEBI] synonym: "EC 2.2.1.6 (acetolactate synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.2.1.6 inhibitor" RELATED [ChEBI] synonym: "EC 2.2.1.6 inhibitors" RELATED [ChEBI] synonym: "pyruvate:pyruvate acetaldehydetransferase (decarboxylating) inhibitor" RELATED [ChEBI] synonym: "pyruvate:pyruvate acetaldehydetransferase (decarboxylating) inhibitors" RELATED [ChEBI] xref: Wikipedia:Acetolactate_synthase is_a: CHEBI:76876 ! EC 2.2.1.* (transketolase/transaldolase) inhibitor [Term] id: CHEBI:22216 name: acrylamides namespace: chebi_ontology def: "An enamide which is acrylamide or a derivative of acrylamide obtained by replacement of one or more of its hydrogens." [] subset: 3_STAR xref: PMID:20111795 {source="Europe PMC"} xref: PMID:22214428 {source="Europe PMC"} is_a: CHEBI:51751 ! enamide [Term] id: CHEBI:22221 name: acyl group namespace: chebi_ontology def: "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids." [] subset: 3_STAR synonym: "acyl group" EXACT [IUPAC] synonym: "acyl groups" RELATED [ChEBI] synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC] synonym: "alkanoyl group" RELATED [ChEBI] synonym: "groupe acyle" RELATED [IUPAC] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:22256 name: adenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine phosphates" RELATED [ChEBI] is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:22260 name: adenosines namespace: chebi_ontology def: "Any purine ribonucleoside that is a derivative of adenosine." [] subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:22271 name: aflatoxin namespace: chebi_ontology def: "Any of a group of related and highly toxic secondary metabolites (mycotoxins) whose main structural feature is a fused coumarin-bis(dihydrofuran) ring system and which are produced by strains of the moulds Aspergillus flavus or A. parasiticus, together with further metabolites of these mycotoxins" [] subset: 3_STAR synonym: "aflatoxins" RELATED [ChEBI] xref: PMID:11104412 {source="Europe PMC"} xref: PMID:18757582 {source="Europe PMC"} xref: PMID:20507532 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:25112578 {source="Europe PMC"} xref: PMID:25274127 {source="Europe PMC"} xref: PMID:25339440 {source="Europe PMC"} xref: PMID:25466118 {source="Europe PMC"} xref: Wikipedia:Aflatoxin is_a: CHEBI:48210 ! cyclopentafurofurochromene relationship: has_role CHEBI:25442 ! mycotoxin [Term] id: CHEBI:22278 name: alanine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of alanine by a heteroatom. The definition normally excludes peptides containing alanine residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:16449 ! alanine [Term] id: CHEBI:22297 name: alditol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alditol phosphate" EXACT [ChEBI] synonym: "alditol phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63423 ! alditol derivative [Term] id: CHEBI:22307 name: aldoxime namespace: chebi_ontology def: "Oximes of aldehydes RCH=NOH." [] subset: 3_STAR synonym: "aldoxime" EXACT [ChEBI] synonym: "aldoximes" EXACT IUPAC_NAME [IUPAC] synonym: "aldoximes" RELATED [ChEBI] xref: KEGG:C02658 is_a: CHEBI:25750 ! oxime property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=NO" xsd:string [Term] id: CHEBI:22313 name: alkaline earth metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth metal" RELATED [ChEBI] synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC] synonym: "alkaline-earth metal" RELATED [ChEBI] synonym: "alkaline-earth metals" RELATED [ChEBI] synonym: "Erdalkalimetall" RELATED [ChEBI] synonym: "Erdalkalimetalle" RELATED [ChEBI] synonym: "metal alcalino-terreux" RELATED [ChEBI] synonym: "metal alcalinoterreo" RELATED [ChEBI] synonym: "metales alcalinoterreos" RELATED [ChEBI] synonym: "metaux alcalino-terreux" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22314 name: alkali metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal" RELATED [ChEBI] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC] synonym: "Alkalimetall" RELATED [ChEBI] synonym: "Alkalimetalle" RELATED [ChEBI] synonym: "metal alcalin" RELATED [ChEBI] synonym: "metal alcalino" RELATED [ChEBI] synonym: "metales alcalinos" RELATED [ChEBI] synonym: "metaux alcalins" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22315 name: alkaloid namespace: chebi_ontology def: "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids." [] subset: 3_STAR synonym: "alcaloide" RELATED [ChEBI] synonym: "alcaloides" RELATED [ChEBI] synonym: "Alkaloid" EXACT [ChEBI] synonym: "Alkaloide" RELATED [ChEBI] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Alkaloid is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:72544 ! flavonoids relationship: has_role CHEBI:25212 ! metabolite 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:22323 name: alkyl group namespace: chebi_ontology def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] subset: 3_STAR synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC] synonym: "groupe alkyle" RELATED [IUPAC] synonym: "grupo alquilo" RELATED [IUPAC] synonym: "grupos alquilo" RELATED [IUPAC] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:18310 ! alkane [Term] id: CHEBI:22324 name: alkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alkyl phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:22327 name: aliphatic sulfide namespace: chebi_ontology subset: 3_STAR synonym: "aliphatic thioether" RELATED [ChEBI] synonym: "aliphatic thioethers" RELATED [ChEBI] is_a: CHEBI:16385 ! organic sulfide [Term] id: CHEBI:22331 name: alkylamines namespace: chebi_ontology def: "Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups." [] subset: 3_STAR is_a: CHEBI:32952 ! amine [Term] id: CHEBI:22333 name: alkylating agent namespace: chebi_ontology def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." [] subset: 3_STAR is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:22339 name: alkyne namespace: chebi_ontology def: "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR." [] subset: 3_STAR synonym: "alkyne" EXACT IUPAC_NAME [IUPAC] synonym: "alkynes" EXACT IUPAC_NAME [IUPAC] synonym: "alkynes" RELATED [ChEBI] is_a: CHEBI:33650 ! acyclic acetylene [Term] id: CHEBI:22455 name: alpha-hydroxynitrile namespace: chebi_ontology def: "A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group." [] subset: 3_STAR synonym: "alpha-hydroxynitriles" RELATED [ChEBI] is_a: CHEBI:24730 ! hydroxynitrile [Term] id: CHEBI:22470 name: alpha-tocopherol name: α-tocopherol namespace: chebi_ontology def: "A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2." [] comment: LanguaL term definition: Food additive. subset: 3_STAR synonym: "(+-)-alpha-tocopherol" RELATED [ChEBI] synonym: "(+-)-alpha-tocopherol" RELATED [ChemIDplus] synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" RELATED [ChemIDplus] synonym: "all-rac-alpha-tocopherol" RELATED [ChEBI] synonym: "alpha-tocopherol" EXACT [] synonym: "dl-alpha-tocopherol" RELATED [ChemIDplus] synonym: "E 307" RELATED [ChEBI] synonym: "E-307" RELATED [ChEBI] synonym: "E307" RELATED [ChEBI] synonym: "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8176170 {source="Beilstein"} xref: CAS:10191-41-0 {source="ChemIDplus"} xref: Codex:\:307 xref: Europe:\:307 xref: http://www.langual.org/langual_thesaurus.asp?termid=B2986 xref: KEGG:D02332 xref: PMID:23949732 {source="Europe PMC"} xref: PMID:24683365 {source="Europe PMC"} xref: Wikipedia:Alpha-Tocopherol is_a: CHEBI:27013 ! tocopherol is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant property_value: hasSynonym "dl-alpha-tocopherol" xsd:string property_value: hasSynonym "tocopherols" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H50O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "430.707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "430.38108" xsd:string property_value: IAO:0000118 "alpha-tocopherol" 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:22472 name: ametryn namespace: chebi_ontology def: "A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively." [] subset: 3_STAR synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" RELATED [ChemIDplus] synonym: "2-methylthio-4-ethylamino-6-isopropylamino-s-triazine" RELATED [ChemIDplus] synonym: "Ametrex" RELATED [ChemIDplus] synonym: "ametryn" EXACT [UM-BBD] synonym: "ametryne" RELATED [ChemIDplus] synonym: "Evik" RELATED [ChemIDplus] synonym: "Gesapax" RELATED [ChemIDplus] synonym: "N(2)-ethyl-6-(methylsulfanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "N(2)-ethyl-N(4)-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" RELATED [UM-BBD] synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI] xref: Beilstein:613099 {source="Beilstein"} xref: CAS:834-12-8 {source="KEGG COMPOUND"} xref: CAS:834-12-8 {source="ChemIDplus"} xref: CAS:834-12-8 {source="NIST Chemistry WebBook"} xref: KEGG:C18700 xref: MetaCyc:CPD-9343 xref: PDBeChem:RYN xref: Pesticides:ametryn {source="Alan Wood's Pesticides"} xref: PMID:21626650 {source="Europe PMC"} xref: PMID:23566464 {source="Europe PMC"} xref: PMID:24413480 {source="Europe PMC"} xref: PMID:24579518 {source="Europe PMC"} xref: PMID:24757962 {source="Europe PMC"} xref: PPDB:27 xref: Reaxys:613099 {source="Reaxys"} xref: UM-BBD_compID:c0260 {source="UM-BBD"} is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17N5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RQVYBGPQFYCBGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.33098" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.12047" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(NC(C)C)nc(SC)n1" xsd:string [Term] id: CHEBI:22475 name: amino acid amide namespace: chebi_ontology def: "An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:22478 name: amino alcohol namespace: chebi_ontology def: "An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group." [] subset: 3_STAR synonym: "amino alcohols" RELATED [ChEBI] synonym: "aminoalcohol" RELATED [ChEBI] synonym: "aminoalcohols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:22479 name: amino cyclitol glycoside namespace: chebi_ontology subset: 3_STAR synonym: "amino cyclitol glycoside" EXACT [ChEBI] synonym: "amino cyclitol glycosides" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:22492 name: amino aldehyde namespace: chebi_ontology def: "Any aldehyde which contains an amino group." [] subset: 3_STAR xref: PMID:17105264 {source="Europe PMC"} is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22493 name: aminobenzenesulfonate namespace: chebi_ontology subset: 3_STAR synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "aminobenzenesulfonates" RELATED [ChEBI] is_a: CHEBI:22713 ! arenesulfonate oxoanion is_a: CHEBI:48975 ! substituted aniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.00684" xsd:string [Term] id: CHEBI:22494 name: aminobenzoate namespace: chebi_ontology subset: 3_STAR synonym: "aminobenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates relationship: is_conjugate_base_of CHEBI:22495 ! aminobenzoic acid [Term] id: CHEBI:22495 name: aminobenzoic acid namespace: chebi_ontology subset: 3_STAR synonym: "Aminobenzoesaeure" RELATED [ChEBI] synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33856 ! aromatic amino acid relationship: is_conjugate_acid_of CHEBI:22494 ! aminobenzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string [Term] id: CHEBI:22496 name: aminobiphenyl namespace: chebi_ontology def: "Any member of the class of biphenyls in which the biphenyl skeleton is substituted by at least one amino group." [] subset: 3_STAR is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:22506 name: aminoglycan namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycans" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:65212 ! polysaccharide derivative [Term] id: CHEBI:22507 name: aminoglycoside antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycoside antibiotics" RELATED [ChEBI] is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:22512 name: aminoimidazole namespace: chebi_ontology def: "Any member of the class of imidazoles carrying at least one amino substituent." [] subset: 3_STAR synonym: "aminoimidazoles" RELATED [ChEBI] is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:22527 name: aminopurine namespace: chebi_ontology def: "Any purine having at least one amino substituent." [] subset: 3_STAR synonym: "aminopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:22531 name: aminotoluene namespace: chebi_ontology def: "Any member of the class of toluenes carrying one or more amino groups." [] subset: 3_STAR is_a: CHEBI:27024 ! toluenes is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:22562 name: anilines namespace: chebi_ontology def: "Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:22563 name: anion namespace: chebi_ontology def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] subset: 3_STAR synonym: "Anion" EXACT [ChEBI] synonym: "anion" EXACT IUPAC_NAME [IUPAC] synonym: "anion" EXACT [ChEBI] synonym: "Anionen" RELATED [ChEBI] synonym: "aniones" RELATED [ChEBI] synonym: "anions" RELATED [IUPAC] is_a: CHEBI:24870 ! ion [Term] id: CHEBI:22580 name: anthraquinone namespace: chebi_ontology subset: 3_STAR synonym: "anthracenequinones" RELATED [ChEBI] synonym: "anthraquinones" RELATED [ChEBI] is_a: CHEBI:46955 ! anthracenes is_a: CHEBI:51285 ! acenoquinone [Term] id: CHEBI:22583 name: antifeedant namespace: chebi_ontology def: "A substance that prevents pests from feeding." [] subset: 3_STAR synonym: "antifeedants" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22586 name: antioxidant namespace: chebi_ontology def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] subset: 3_STAR synonym: "antioxidants" RELATED [ChEBI] synonym: "antioxydant" RELATED [ChEBI] synonym: "antoxidant" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22587 name: antiviral agent namespace: chebi_ontology def: "A substance that destroys or inhibits replication of viruses." [] subset: 3_STAR synonym: "anti-viral agent" RELATED [ChEBI] synonym: "anti-viral agents" RELATED [ChEBI] synonym: "antiviral" RELATED [ChEBI] synonym: "antiviral agents" RELATED [ChEBI] synonym: "antivirals" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:22601 name: arabinoside namespace: chebi_ontology subset: 3_STAR synonym: "arabinoside" EXACT [ChEBI] synonym: "arabinosides" RELATED [ChEBI] is_a: CHEBI:35312 ! pentoside [Term] id: CHEBI:22632 name: arsenic molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "arsenic compounds" RELATED [ChEBI] synonym: "arsenic molecular entities" RELATED [ChEBI] synonym: "arsenic molecular entity" EXACT [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:27563 ! arsenic atom [Term] id: CHEBI:22633 name: arsenite ion namespace: chebi_ontology def: "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid." [] subset: 3_STAR synonym: "arsenite anions" RELATED [ChEBI] synonym: "arsenite ions" RELATED [ChEBI] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:22637 name: arsine namespace: chebi_ontology def: "Arsane (AsH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RAsH2, R2AsH, R3As (R =/= H) are called primary, secondary and tertiary arsines, respectively. A specific arsine is preferably named as a substituted arsane." [] subset: 3_STAR synonym: "arsine" EXACT IUPAC_NAME [IUPAC] synonym: "arsines" EXACT IUPAC_NAME [IUPAC] synonym: "arsines" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:22638 name: organoarsonic acid namespace: chebi_ontology def: "Any organoarsenic compound that is the As-organyl derivative of arsonic acid." [] subset: 3_STAR synonym: "organoarsonic acids" RELATED [ChEBI] is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:29850 ! arsonic acid [Term] id: CHEBI:22644 name: arylalkylamine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:22645 name: arenecarboxamide namespace: chebi_ontology def: "A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system." [] subset: 3_STAR synonym: "arenecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:62733 ! aromatic amide [Term] id: CHEBI:22651 name: ascorbate namespace: chebi_ontology def: "A ketoaldonate that is the conjugate base of ascorbic acid." [] subset: 3_STAR is_a: CHEBI:24961 ! ketoaldonate relationship: has_role CHEBI:22586 ! antioxidant relationship: is_conjugate_base_of CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:22652 name: ascorbic acid namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, antioxidant, flour treatment agent. subset: 3_STAR synonym: "vitamin c" EXACT [] xref: Codex:\:300 xref: Europe:\:300 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3005 is_a: CHEBI:24963 ! ketoaldonic acid is_a: FOODON:03412972 ! food additive relationship: is_conjugate_acid_of CHEBI:22651 ! ascorbate property_value: hasSynonym "ascorbic acid, l-" xsd:string property_value: hasSynonym "l-ascorbic acid" xsd:string property_value: IAO:0000118 "ascorbic 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:22658 name: aspartate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class." [] subset: 3_STAR synonym: "aspartate family amino acids" RELATED [ChEBI] synonym: "aspartic acid family amino acid" RELATED [ChEBI] synonym: "aspartic acid family amino acids" RELATED [ChEBI] synonym: "oxaloacetate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate family amino acids" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acids" RELATED [ChEBI] xref: PMID:4386082 {source="Europe PMC"} xref: PMID:4394351 {source="Europe PMC"} xref: PMID:4721772 {source="Europe PMC"} xref: PMID:5016260 {source="Europe PMC"} xref: PMID:5074276 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:22676 name: auxin namespace: chebi_ontology def: "Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, \"to grow\")." [] subset: 3_STAR synonym: "auxins" RELATED [ChEBI] xref: Wikipedia:Auxin is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:22681 name: aziridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22682 name: azobenzenes namespace: chebi_ontology def: "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings." [] subset: 3_STAR synonym: "azobenzenes" EXACT [ChEBI] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:22693 name: barbiturates namespace: chebi_ontology def: "Members of the class of pyrimidones consisting of pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and its derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure." [] subset: 3_STAR synonym: "barbiturates" EXACT IUPAC_NAME [IUPAC] synonym: "barbituric acids" RELATED [ChEBI] is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:22695 name: base namespace: chebi_ontology def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] subset: 3_STAR synonym: "Base" EXACT [ChEBI] synonym: "base" EXACT [ChEBI] synonym: "base" EXACT IUPAC_NAME [IUPAC] synonym: "Base1" RELATED [KEGG_COMPOUND] synonym: "Base2" RELATED [KEGG_COMPOUND] synonym: "Basen" RELATED [ChEBI] synonym: "bases" RELATED [ChEBI] synonym: "Nucleobase" RELATED [KEGG_COMPOUND] xref: KEGG:C00701 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22702 name: benzamides namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22645 ! arenecarboxamide [Term] id: CHEBI:22707 name: benzenetriol namespace: chebi_ontology def: "A triol in which three hydroxy groups are substituted onto a benzene ring." [] subset: 3_STAR synonym: "benzenetriols" RELATED [ChEBI] synonym: "trihydroxybenzenes" RELATED [ChEBI] is_a: CHEBI:27136 ! triol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:22712 name: benzenes namespace: chebi_ontology def: "Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22713 name: arenesulfonate oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "arenesulfonates" RELATED [ChEBI] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:22715 name: benzimidazoles namespace: chebi_ontology def: "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring." [] subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22718 name: benzoates namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid." [] subset: 3_STAR synonym: "benzoate anion" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:91007 ! aromatic carboxylate [Term] id: CHEBI:22720 name: benzodiazepine namespace: chebi_ontology def: "A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring." [] subset: 3_STAR synonym: "benzodiazepines" RELATED [ChEBI] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound relationship: has_role CHEBI:50268 ! GABA modulator [Term] id: CHEBI:22723 name: benzoic acids namespace: chebi_ontology def: "Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33859 ! aromatic carboxylic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22726 name: benzophenones namespace: chebi_ontology def: "Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups." [] subset: 3_STAR is_a: CHEBI:76224 ! aromatic ketone [Term] id: CHEBI:22727 name: benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrans" RELATED [ChEBI] xref: Wikipedia:Benzopyran is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22728 name: benzopyrrole namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrroles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38180 ! polycyclic heteroarene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22729 name: benzoquinones namespace: chebi_ontology def: "Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives." [] subset: 3_STAR is_a: CHEBI:36141 ! quinone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22744 name: benzyl group namespace: chebi_ontology subset: 3_STAR synonym: "benzyl" EXACT IUPAC_NAME [IUPAC] synonym: "Bn" RELATED [ChEBI] synonym: "C6H5-CH2-" RELATED [IUPAC] synonym: "phenylalanine side-chain" RELATED [ChEBI] synonym: "phenylmethyl" RELATED [IUPAC] is_a: CHEBI:33452 ! benzylic group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17578 ! toluene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "91.13048" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "91.05478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=CC=C1)C*" xsd:string [Term] id: CHEBI:22798 name: beta-D-glucoside namespace: chebi_ontology alt_id: CHEBI:10400 def: "Any D-glucoside in which the anomeric centre has beta-configuration." [] subset: 3_STAR synonym: "a beta-D-glucoside" RELATED [UniProt] synonym: "beta-D-glucoside" EXACT [ChEBI] synonym: "beta-D-glucosides" RELATED [ChEBI] xref: KEGG:C00963 is_a: CHEBI:35436 ! D-glucoside is_a: CHEBI:60980 ! beta-glucoside relationship: has_functional_parent CHEBI:15903 ! beta-D-glucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO" xsd:string [Term] id: CHEBI:22823 name: beta-alanine derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:16958 ! beta-alanine [Term] id: CHEBI:22888 name: biphenyls namespace: chebi_ontology def: "Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:64459 ! biaryl property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22901 name: bisphenol namespace: chebi_ontology def: "By usage, the methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone). The term also includes analogues in the the methylene (or substituted methylene) group has been replaced by a heteroatom." [] subset: 3_STAR synonym: "bisphenols" RELATED [ChEBI] xref: Wikipedia:Bisphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:22907 name: bleomycin namespace: chebi_ontology alt_id: CHEBI:584977 def: "A glycopeptide produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2." [] subset: 3_STAR xref: DrugBank:DB00290 xref: Wikipedia:Bleomycin is_a: CHEBI:23089 ! chelate-forming peptide is_a: CHEBI:24396 ! glycopeptide [Term] id: CHEBI:22912 name: bornane monoterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "bornane monoterpenoids" RELATED [ChEBI] is_a: CHEBI:25409 ! monoterpenoid relationship: has_parent_hydride CHEBI:35783 ! bornane [Term] id: CHEBI:22916 name: boron molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "boron compounds" RELATED [ChEBI] synonym: "boron molecular entities" RELATED [ChEBI] synonym: "boron molecular entity" EXACT [ChEBI] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:27560 ! boron atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22917 name: phytogenic insecticide namespace: chebi_ontology def: "An insecticide compound naturally occurring in plants." [] subset: 3_STAR synonym: "botanical insecticide" RELATED [ChEBI] synonym: "botanical insecticides" RELATED [ChEBI] synonym: "phytogenic insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:22918 name: branched-chain amino acid namespace: chebi_ontology def: "Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents" [] subset: 3_STAR synonym: "branched chain amino acids" RELATED [ChEBI] is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63471 ! branched-chain amino-acid anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22921 name: brassinosteroid namespace: chebi_ontology subset: 3_STAR synonym: "brassinosteroids" RELATED [ChEBI] xref: Wikipedia:Brassinosteroid is_a: CHEBI:26124 ! phytosteroid [Term] id: CHEBI:22923 name: bromate salt namespace: chebi_ontology def: "Any salt that has chlorate, [BrO3](-), as the anionic component." [] subset: 3_STAR synonym: "bromate salts" RELATED [ChEBI] synonym: "bromates" RELATED [ChEBI] synonym: "Bromatsalz" RELATED [ChEBI] synonym: "Bromatsalze" RELATED [ChEBI] is_a: CHEBI:24866 ! salt relationship: has_part CHEBI:29223 ! bromate [Term] id: CHEBI:22926 name: bromohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom." [] subset: 3_STAR synonym: "brominated hydrocarbons" RELATED [ChEBI] synonym: "bromohydrocarbons" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22927 name: bromine atom namespace: chebi_ontology subset: 3_STAR synonym: "35Br" RELATED [IUPAC] synonym: "Br" RELATED [ChEBI] synonym: "Brom" RELATED [ChEBI] synonym: "brome" RELATED [ChEBI] synonym: "bromine" EXACT IUPAC_NAME [IUPAC] synonym: "bromine" RELATED [ChEBI] synonym: "bromo" RELATED [ChEBI] synonym: "bromum" RELATED [ChEBI] xref: WebElements:Br is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WKBOTKDWSSQWDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Br]" xsd:string [Term] id: CHEBI:22928 name: bromine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "bromine compounds" RELATED [ChEBI] synonym: "bromine molecular entities" RELATED [ChEBI] synonym: "bromine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:22927 ! bromine atom [Term] id: CHEBI:22929 name: bromoalkane namespace: chebi_ontology def: "Any haloalkane that consists of an alkane substituted by at least one bromine atom." [] subset: 3_STAR synonym: "alkyl bromide" RELATED [ChEBI] synonym: "alkyl bromides" RELATED [ChEBI] synonym: "bromoalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22931 name: bromobisphenol namespace: chebi_ontology def: "A bisphenol substituted by at least one bromo group and its derivatives." [] subset: 3_STAR synonym: "bromobisphenols" RELATED [ChEBI] is_a: CHEBI:22901 ! bisphenol is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:22939 name: butanals namespace: chebi_ontology def: "An aldehyde based on a butanal skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:22944 name: butanediols namespace: chebi_ontology def: "A diol that is a butanediol or a derivative of a butanediol." [] subset: 3_STAR is_a: CHEBI:23824 ! diol [Term] id: CHEBI:22951 name: butanone namespace: chebi_ontology def: "Any ketone that is butane substituted by an oxo group at unspecified position." [] subset: 3_STAR synonym: "butanones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:22958 name: butenedioic acid namespace: chebi_ontology subset: 3_STAR synonym: "2-butenedioic acid" RELATED [ChEBI] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8132074 {source="Beilstein"} is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:37155 ! hydrogen butenedioate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.07216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])C(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:22959 name: butenoic acid namespace: chebi_ontology def: "Any C4, straight-chain fatty acid containing one double bond." [] subset: 3_STAR synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB02074 is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.089" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string [Term] id: CHEBI:22977 name: cadmium atom namespace: chebi_ontology subset: 3_STAR synonym: "48Cd" RELATED [IUPAC] synonym: "cadmio" RELATED [ChEBI] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium" RELATED [ChEBI] synonym: "Cd" RELATED [IUPAC] synonym: "Kadmium" RELATED [NIST_Chemistry_WebBook] xref: CAS:7440-43-9 {source="NIST Chemistry WebBook"} xref: CAS:7440-43-9 {source="ChemIDplus"} xref: CAS:7440-43-9 {source="KEGG COMPOUND"} xref: KEGG:C01413 xref: WebElements:Cd is_a: CHEBI:33340 ! zinc group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cd" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cd" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDOSMKKIYDKNTQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.41100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.90336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cd]" xsd:string [Term] id: CHEBI:22978 name: cadmium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "cadmium compounds" RELATED [ChEBI] synonym: "cadmium molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:22977 ! cadmium atom [Term] id: CHEBI:22984 name: calcium atom namespace: chebi_ontology subset: 3_STAR synonym: "20Ca" RELATED [IUPAC] synonym: "Ca" RELATED [IUPAC] synonym: "Ca" RELATED [UniProt] synonym: "calcio" RELATED [ChEBI] synonym: "Calcium" RELATED [KEGG_COMPOUND] synonym: "calcium" EXACT IUPAC_NAME [IUPAC] synonym: "calcium" RELATED [ChEBI] synonym: "Kalzium" RELATED [ChEBI] xref: CAS:7440-70-2 {source="ChemIDplus"} xref: DrugBank:DB01373 xref: KEGG:C00076 xref: WebElements:Ca is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYPRJOBELJOOCE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22985 name: calcium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "calcium compounds" RELATED [ChEBI] synonym: "calcium molecular entities" RELATED [ChEBI] synonym: "calcium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:22984 ! calcium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22986 name: calcium ionophore namespace: chebi_ontology subset: 3_STAR synonym: "calcium ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:23000 name: caprolactams namespace: chebi_ontology def: "A lactam in which the amide bond is contained within a seven-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] subset: 3_STAR is_a: CHEBI:24995 ! lactam [Term] id: CHEBI:23003 name: carbamate ester namespace: chebi_ontology def: "Any ester of carbamic acid or its N-substituted derivatives." [] subset: 3_STAR synonym: "carbamate esters" RELATED [ChEBI] synonym: "carbamates" RELATED [ChEBI] xref: Wikipedia:Carbamate is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23004 name: carbamoyl group namespace: chebi_ontology def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid." [] subset: 3_STAR synonym: "-C(O)NH2" RELATED [ChEBI] synonym: "-CONH2" RELATED [IUPAC] synonym: "aminocarbonyl" RELATED [IUPAC] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbamyl" RELATED [ChEBI] synonym: "carbamyl group" RELATED [ChEBI] synonym: "carboxamide" RELATED [IUPAC] xref: PMID:24168430 {source="Europe PMC"} is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.03272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(N)=O" xsd:string [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic namespace: chebi_ontology def: "Any carbohydrate derivative that exhibits antibiotic activity." [] subset: 3_STAR is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:23012 name: carbon disulfide namespace: chebi_ontology subset: 3_STAR synonym: "Carbon disulfide" EXACT [NIST_Chemistry_WebBook] synonym: "carbon disulfide" EXACT [UniProt] synonym: "carbon disulfide" EXACT IUPAC_NAME [IUPAC] synonym: "carbon disulfide" EXACT [ChEBI] synonym: "carbon disulphide" RELATED [ChEBI] synonym: "CS2" RELATED [IUPAC] synonym: "disulfidocarbon" EXACT IUPAC_NAME [IUPAC] xref: CAS:75-15-0 {source="ChemIDplus"} xref: CAS:75-15-0 {source="NIST Chemistry WebBook"} xref: CAS:75-15-0 {source="KEGG COMPOUND"} xref: KEGG:C19033 xref: PPDB:2724 xref: UM-BBD_compID:c0561 {source="UM-BBD"} is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:64708 ! one-carbon compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CS2/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGJOPFRUJISHPQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.14270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.94414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S=C=S" xsd:string [Term] id: CHEBI:23014 name: carbon oxide namespace: chebi_ontology subset: 3_STAR synonym: "carbon oxides" RELATED [ChEBI] synonym: "oxides of carbon" RELATED [ChEBI] is_a: CHEBI:25701 ! organic oxide is_a: CHEBI:36963 ! organooxygen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23016 name: carbonates namespace: chebi_ontology def: "Organooxygen compounds that are salts or esters of carbonic acid, H2CO3." [] subset: 3_STAR is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23018 name: EC 4.2.1.1 (carbonic anhydrase) inhibitor namespace: chebi_ontology def: "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the action of carbonic anhydrase (EC 4.2.1.1). Such compounds reduce the secretion of H(+) ions by the proximal kidney tubule." [] subset: 3_STAR synonym: "anhydrase inhibitor" RELATED [ChEBI] synonym: "anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitor" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitors" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitors" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitor" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 (carbonic anhydrase) inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitor" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitors" RELATED [ChEBI] xref: Wikipedia:Carbonic_anhydrase_inhibitor is_a: CHEBI:76907 ! EC 4.2.1.* (hydro-lyases) inhibitor [Term] id: CHEBI:23019 name: carbonyl group namespace: chebi_ontology subset: 3_STAR synonym: ">C=O" RELATED [IUPAC] synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbonyl group" EXACT [ChEBI] synonym: "carbonyl group" EXACT [UniProt] is_a: CHEBI:51422 ! organodiyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(*)*" xsd:string [Term] id: CHEBI:23042 name: carotene name: carotene namespace: chebi_ontology def: "Hydrocarbon carotenoids." [] comment: LanguaL term definition: Food additive. subset: 3_STAR synonym: "carotene" EXACT [ChEBI] synonym: "carotenes" EXACT IUPAC_NAME [IUPAC] synonym: "carotenes" RELATED [ChEBI] xref: Codex:\:160a xref: Europe:\:160a xref: http://www.langual.org/langual_thesaurus.asp?termid=B4414 is_a: CHEBI:23044 ! carotenoid is_a: CHEBI:35193 ! tetraterpene is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "carotenes" 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:23044 name: carotenoid namespace: chebi_ontology def: "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded." [] subset: 3_STAR synonym: "carotenes and carotenoids" RELATED [ChemIDplus] synonym: "carotenoid" EXACT IUPAC_NAME [IUPAC] synonym: "carotenoids" RELATED [ChEBI] xref: CAS:36-88-4 {source="ChemIDplus"} is_a: CHEBI:26935 ! tetraterpenoid relationship: has_parent_hydride CHEBI:23042 ! carotene 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:23053 name: catechin namespace: chebi_ontology def: "Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "(+/-)-Catechin" RELATED [] synonym: "catechin" EXACT [] synonym: "catechins" RELATED [] xref: KEGG:C17590 xref: LINCS:LSM-1682 is_a: CHEBI:72010 ! hydroxyflavan property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PFTAWBLQPZVEMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.269" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:23066 name: cephalosporin namespace: chebi_ontology alt_id: CHEBI:3538 def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy." [] subset: 3_STAR synonym: "cephalosphorin" RELATED [ChEBI] synonym: "cephalosphorins" RELATED [ChEBI] synonym: "Cephalosporin" EXACT [KEGG_COMPOUND] synonym: "cephalosporins" RELATED [ChEBI] xref: KEGG:C00875 xref: PMID:10069359 {source="Europe PMC"} xref: PMID:11936371 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:24269048 {source="Europe PMC"} xref: PMID:3320614 {source="Europe PMC"} xref: PMID:6762896 {source="Europe PMC"} xref: PMID:8426246 {source="Europe PMC"} xref: Wikipedia:Cephalosporin is_a: CHEBI:38311 ! cephem relationship: has_role CHEBI:88188 ! drug allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5NO3SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.18500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O" xsd:string [Term] id: CHEBI:23089 name: chelate-forming peptide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:23092 name: chemosterilant namespace: chebi_ontology def: "A substance intended to sterilize any organism." [] subset: 3_STAR synonym: "chemosterilants" RELATED [ChEBI] xref: Wikipedia:Chemosterilant is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:23100 name: chitin synthesis inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:23114 name: chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "chloride salts" RELATED [ChEBI] synonym: "chlorides" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17996 ! chloride property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23115 name: chlorohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing at least one hydrogen atom with a chlorine atom." [] subset: 3_STAR synonym: "chlorinated hydrocarbons" RELATED [ChEBI] synonym: "chlorohydrocarbons" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23116 name: chlorine atom namespace: chebi_ontology subset: 3_STAR synonym: "17Cl" RELATED [IUPAC] synonym: "Chlor" RELATED [ChEBI] synonym: "chlore" RELATED [ChEBI] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC] synonym: "chlorine" RELATED [ChEBI] synonym: "chlorum" RELATED [ChEBI] synonym: "Cl" RELATED [IUPAC] synonym: "cloro" RELATED [ChEBI] xref: WebElements:Cl is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZAMOUSCENKQFHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl]" xsd:string [Term] id: CHEBI:23117 name: chlorine molecular entity namespace: chebi_ontology def: "A halogen molecular entity containing one or more atoms of chlorine." [] subset: 3_STAR is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:23116 ! chlorine atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23123 name: chloroacetate namespace: chebi_ontology def: "A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid." [] subset: 3_STAR synonym: "chloroacetate" EXACT [UniProt] synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "chloroacetate anion" RELATED [ChEBI] synonym: "chloroacetate(1-)" RELATED [ChEBI] synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI] synonym: "mono-chloroacetate" RELATED [ChEBI] synonym: "monochloroacetate anion" RELATED [ChEBI] synonym: "monochloroacetic acid anion" RELATED [ChEBI] xref: CAS:14526-03-5 {source="ChemIDplus"} xref: MetaCyc:CHLOROACETIC-ACID xref: Reaxys:1903575 {source="Reaxys"} xref: UM-BBD_compID:c0007 {source="UM-BBD"} is_a: CHEBI:85638 ! haloacetate(1-) relationship: is_conjugate_base_of CHEBI:27869 ! chloroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FOCAUTSVDIKZOP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.48900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.97488" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCl" xsd:string [Term] id: CHEBI:23128 name: chloroalkane namespace: chebi_ontology def: "Any haloalkane that consists of an alkane substituted by at least one chloro group." [] subset: 3_STAR synonym: "alkyl chloride" RELATED [ChEBI] synonym: "alkyl chlorides" RELATED [ChEBI] synonym: "chloroalkane" EXACT [ChEBI] synonym: "chloroalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23130 name: chloroaniline namespace: chebi_ontology def: "Any substituted aniline carrying at least one chloro group." [] subset: 3_STAR is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:23132 name: chlorobenzenes namespace: chebi_ontology def: "Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23133 name: chlorobenzoate namespace: chebi_ontology def: "Any member of the class of benzoates in which the benzene ring is substituted by at least one chloro group." [] subset: 3_STAR synonym: "chlorobenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates relationship: is_conjugate_base_of CHEBI:23134 ! chlorobenzoic acid [Term] id: CHEBI:23134 name: chlorobenzoic acid namespace: chebi_ontology def: "Any member of the class of benzoic acids in which the benzene ring is substituted by at least one chloro group." [] subset: 3_STAR synonym: "chlorobenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:36685 ! chlorocarboxylic acid relationship: is_conjugate_acid_of CHEBI:23133 ! chlorobenzoate [Term] id: CHEBI:23135 name: chlorobenzophenone namespace: chebi_ontology def: "A member of the class of benzophenones that is any substituted benzophenone in which at least one of the substituents is a chlorine." [] subset: 3_STAR synonym: "chlorobenzophenones" RELATED [ChEBI] is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:23141 name: chloroethanol namespace: chebi_ontology def: "An organochlorine compound that is ethanol substituted by at least one chloro group." [] subset: 3_STAR synonym: "chloroethanols" RELATED [ChEBI] is_a: CHEBI:23982 ! ethanols is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23142 name: chloroethenes namespace: chebi_ontology def: "A chloroalkene that is ethene in which one or more of the hydrogens has been replaced by chlorine." [] subset: 3_STAR synonym: "chloroethylenes" RELATED [ChEBI] is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:36387 ! chloroalkene is_a: CHEBI:51316 ! haloethene [Term] id: CHEBI:23148 name: chloromethanes namespace: chebi_ontology def: "A halomethane that is methane in which one or more hydrogens has been replaced by chlorine." [] subset: 3_STAR is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23128 ! chloroalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:23150 name: chlorophenol namespace: chebi_ontology def: "A halophenol that is any phenol containing one or more covalently bonded chlorine atoms." [] subset: 3_STAR synonym: "chlorophenols" RELATED [ChEBI] xref: Wikipedia:Chlorophenol is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:23151 name: chlorophenoxyacetate anion namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any chlorophenoxyacetic acid." [] subset: 3_STAR is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:38846 ! phenoxyacetate [Term] id: CHEBI:23152 name: chlorophenoxyacetic acid namespace: chebi_ontology def: "A monocarboxylic acid that is phenoxyacetic acid in which at least one of the phenyl hydrogens is replaced by chlorine." [] subset: 3_STAR synonym: "chlorophenoxyacetic acids" RELATED [ChEBI] is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:8075 ! phenoxyacetic acid [Term] id: CHEBI:23154 name: chlorophenylethane namespace: chebi_ontology def: "Any chlorohydrocarbon that is phenylethane substituted by at least one chloro group at unspecified position." [] subset: 3_STAR synonym: "chlorophenylethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23155 name: chlorophenylethylene namespace: chebi_ontology def: "A chlorohydrocarbon that is consists of ethylene in which one or more hydrogens are replaced by chlorophenyl groups." [] subset: 3_STAR is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23156 name: chlorophenylmethane namespace: chebi_ontology def: "A chlorohydrocarbon that is phenylmethane substituted by a chloro group at unspecified position." [] subset: 3_STAR synonym: "chlorophenylmethanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:23162 name: chloropropene namespace: chebi_ontology def: "Any chloroalkene that is propene substituted by at least one chloro group at unspecified position." [] subset: 3_STAR synonym: "chloropropenes" RELATED [ChEBI] is_a: CHEBI:36387 ! chloroalkene [Term] id: CHEBI:23213 name: choline ester namespace: chebi_ontology alt_id: CHEBI:3666 subset: 3_STAR synonym: "choline esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:15354 ! choline [Term] id: CHEBI:23217 name: cholines namespace: chebi_ontology def: "A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:23229 name: chromanol namespace: chebi_ontology def: "Any member of the class of chromanes that is chromane substituted by one or more hydroxy groups." [] subset: 3_STAR is_a: CHEBI:23230 ! chromanes is_a: CHEBI:33822 ! organic hydroxy compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23230 name: chromanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23232 name: chromenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23237 name: chromium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "chromium compounds" RELATED [ChEBI] synonym: "chromium molecular entities" RELATED [ChEBI] synonym: "chromium molecular entity" EXACT [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28073 ! chromium atom [Term] id: CHEBI:23239 name: chromopeptide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:23240 name: chromophore namespace: chebi_ontology def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] subset: 3_STAR synonym: "chromophore" EXACT IUPAC_NAME [IUPAC] synonym: "chromophores" RELATED [ChEBI] xref: Wikipedia:Chromophore is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:23252 name: cinnamic acids namespace: chebi_ontology def: "Any alpha,beta-unsaturated monocarboxylic acid based on the cinnamic acid skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:78840 ! olefinic compound is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid [Term] id: CHEBI:23334 name: cobalamins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:176843 ! vitamin B12 is_a: CHEBI:23341 ! cobamides [Term] id: CHEBI:23336 name: cobalt cation namespace: chebi_ontology subset: 3_STAR synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation property_value: http://purl.obolibrary.org/obo/chebi/formula "Co" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.93320" xsd:string [Term] id: CHEBI:23341 name: cobamides namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23390 ! cobalt-corrinoid hexaamide [Term] id: CHEBI:23354 name: coenzyme namespace: chebi_ontology def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] subset: 3_STAR synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC] synonym: "coenzymes" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:23357 name: cofactor namespace: chebi_ontology def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] subset: 3_STAR synonym: "cofactor" EXACT [IUPAC] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Cofactor_(biochemistry) is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23366 name: compatible osmolytes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25728 ! osmolyte [Term] id: CHEBI:23367 name: molecular entity namespace: chebi_ontology def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] subset: 3_STAR synonym: "entidad molecular" RELATED [IUPAC] synonym: "entidades moleculares" RELATED [IUPAC] synonym: "entite moleculaire" RELATED [IUPAC] synonym: "molecular entities" RELATED [IUPAC] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC] synonym: "molekulare Entitaet" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23377 name: copper molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "copper compounds" RELATED [ChEBI] synonym: "copper molecular entities" RELATED [ChEBI] synonym: "copper molecular entity" EXACT [ChEBI] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:28694 ! copper atom [Term] id: CHEBI:23378 name: copper cation namespace: chebi_ontology subset: 3_STAR synonym: "copper cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper cations" RELATED [ChEBI] synonym: "Cu cation" RELATED [UniProt] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37404 ! elemental copper relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92960" xsd:string [Term] id: CHEBI:233869 name: 4-(phenylazo)aniline namespace: chebi_ontology def: "Azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen." [] subset: 3_STAR synonym: "4-(Phenylazo)benzenamine" RELATED [ChemIDplus] synonym: "4-(phenyldiazenyl)aniline" RELATED [ChEBI] synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-AAB" RELATED [ChEBI] synonym: "4-Amino-1,1'-azobenzene" RELATED [ChemIDplus] synonym: "4-Aminoazobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Aminoazobenzene" RELATED [ChemIDplus] synonym: "4-Phenylazo-phenylamine" RELATED [ChEMBL] synonym: "4-Phenylazophenylamine" RELATED [ChEBI] synonym: "AAB" RELATED [ChEBI] synonym: "Aniline Yellow" RELATED [ChemIDplus] synonym: "Aniline yellow" RELATED [KEGG_COMPOUND] synonym: "p-AAZB" RELATED [ChEBI] synonym: "p-aminoazobenzene" RELATED [ChemIDplus] xref: CAS:60-09-3 {source="KEGG COMPOUND"} xref: CAS:60-09-3 {source="ChemIDplus"} xref: KEGG:C19187 xref: PMID:11084593 {source="Europe PMC"} xref: PMID:13233869 {source="Europe PMC"} xref: PMID:13243097 {source="Europe PMC"} xref: PMID:14906551 {source="Europe PMC"} xref: PMID:17899332 {source="Europe PMC"} xref: PMID:18321769 {source="Europe PMC"} xref: PMID:18844695 {source="Europe PMC"} xref: PMID:23760354 {source="Europe PMC"} xref: PMID:32785935 {source="Europe PMC"} xref: PMID:3607307 {source="Europe PMC"} xref: PMID:6010711 {source="Europe PMC"} xref: PMID:7265110 {source="ChEMBL"} xref: PMID:8365123 {source="Europe PMC"} xref: Reaxys:513850 {source="Reaxys"} xref: Wikipedia:Aniline_Yellow is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:50471 ! primary arylamine relationship: has_functional_parent CHEBI:190358 ! azobenzene relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:50904 ! allergen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H11N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPQKUYVSJWQSDY-CCEZHUSRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.23580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.09530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)\\N=N\\c1ccccc1" xsd:string [Term] id: CHEBI:23390 name: cobalt-corrinoid hexaamide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33906 ! cobalt corrinoid [Term] id: CHEBI:23403 name: coumarins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:23423 name: pseudohalogen oxoacid namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:23424 name: cyanides namespace: chebi_ontology def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] subset: 3_STAR synonym: "cyanides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:23437 name: cyanohydrin namespace: chebi_ontology alt_id: CHEBI:3981 def: "An alpha-hydroxynitrile resulting from the formal addition of hydrogen cyanide to the C=O bond of an aldehyde or ketone." [] subset: 3_STAR synonym: "Cyanohydrin" EXACT [KEGG_COMPOUND] synonym: "cyanohydrins" RELATED [ChEBI] xref: KEGG:C05712 is_a: CHEBI:22455 ! alpha-hydroxynitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.03540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])([*])C#N" xsd:string [Term] id: CHEBI:23443 name: cyclic amide namespace: chebi_ontology alt_id: CHEBI:3990 subset: 3_STAR synonym: "cyclic amide" EXACT [ChEBI] synonym: "cyclic amides" RELATED [ChEBI] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:23446 name: cyclic monoterpene ketone namespace: chebi_ontology def: "A cyclic terpene ketone in which the terpene specified is monoterpene." [] subset: 3_STAR synonym: "cyclic monoterpene ketones" RELATED [ChEBI] is_a: CHEBI:25408 ! monoterpene ketone is_a: CHEBI:36130 ! cyclic terpene ketone [Term] id: CHEBI:23447 name: cyclic nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic nucleotides" RELATED [ChEBI] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:23449 name: cyclic peptide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic peptides" RELATED [ChEBI] synonym: "Cyclopeptid" RELATED [ChEBI] synonym: "peptide cyclique" RELATED [IUPAC] synonym: "peptido ciclico" RELATED [IUPAC] synonym: "Zyklopeptid" RELATED [ChEBI] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23451 name: cyclitol namespace: chebi_ontology def: "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] subset: 3_STAR synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:23453 name: cycloalkane namespace: chebi_ontology def: "Saturated monocyclic hydrocarbons (with or without side chains)." [] subset: 3_STAR synonym: "cyclane" RELATED [ChEBI] synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkanes" RELATED [ChEBI] synonym: "cycloparaffin" RELATED [ChEBI] synonym: "Zyklan" RELATED [ChEBI] synonym: "Zykloalkan" RELATED [ChEBI] synonym: "Zykloparaffin" RELATED [ChEBI] is_a: CHEBI:33654 ! alicyclic compound is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:23457 name: cyclodiene organochlorine insecticide namespace: chebi_ontology def: "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated." [] subset: 3_STAR synonym: "cyclodiene organochlorine insecticide" EXACT [ChEBI] is_a: CHEBI:25705 ! organochlorine insecticide [Term] id: CHEBI:23480 name: cyclohexanols namespace: chebi_ontology def: "An alcohol in which one or more hydroxy groups are attached to a cyclohexane skeleton." [] subset: 3_STAR is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:23482 name: cyclohexanones namespace: chebi_ontology def: "Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:23483 name: cyclohexenecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "cyclohexenecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:23492 name: cyclopentane namespace: chebi_ontology def: "A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes." [] subset: 3_STAR synonym: "ciclopentano" RELATED [ChEBI] synonym: "Cyclopentan" RELATED [ChEBI] synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC] synonym: "pentamethylene" RELATED [NIST_Chemistry_WebBook] synonym: "Zyklopentan" RELATED [ChEBI] xref: Beilstein:1900195 {source="Beilstein"} xref: CAS:287-92-3 {source="ChemIDplus"} xref: CAS:287-92-3 {source="NIST Chemistry WebBook"} xref: Gmelin:1313 {source="Gmelin"} xref: PMID:21598927 {source="Europe PMC"} xref: Reaxys:1900195 {source="Reaxys"} xref: Wikipedia:Cyclopentane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23453 ! cycloalkane is_a: CHEBI:23493 ! cyclopentanes relationship: has_role CHEBI:48355 ! non-polar solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGSFGYAAUTVSQA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "70.13290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC1" xsd:string [Term] id: CHEBI:23493 name: cyclopentanes namespace: chebi_ontology def: "Cyclopentane and its derivatives formed by substitution." [] subset: 3_STAR is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:23500 name: cyclopropanecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "carboxycyclopropane" RELATED [ChemIDplus] synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cyclopropylcarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:969839 {source="Beilstein"} xref: CAS:1759-53-1 {source="KEGG COMPOUND"} xref: CAS:1759-53-1 {source="ChemIDplus"} xref: CAS:1759-53-1 {source="NIST Chemistry WebBook"} xref: Gmelin:2246 {source="Gmelin"} xref: KEGG:C16267 is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51454 ! cyclopropanes relationship: is_conjugate_acid_of CHEBI:36128 ! cyclopropanecarboxylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMGUBTXCNDTFJI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CC1" xsd:string [Term] id: CHEBI:23509 name: cysteine derivative namespace: chebi_ontology alt_id: CHEBI:25309 def: "An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues." [] subset: 3_STAR synonym: "cysteine derivative" EXACT [ChEBI] synonym: "cysteine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:15356 ! cysteine [Term] id: CHEBI:23527 name: cytochalasin B namespace: chebi_ontology def: "An organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments." [] subset: 3_STAR synonym: "(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "cytochalasin B" EXACT [UniProt] synonym: "Phomin" RELATED [ChEBI] xref: AGR:IND605251338 {source="Europe PMC"} xref: AGR:IND605574141 {source="Europe PMC"} xref: CAS:14930-96-2 {source="ChemIDplus"} xref: KEGG:C19954 xref: KNApSAcK:C00011322 xref: LIPID_MAPS_instance:LMPK11000002 {source="LIPID MAPS"} xref: MetaCyc:CPD-20745 xref: PMID:10716458 {source="Europe PMC"} xref: PMID:15869745 {source="Europe PMC"} xref: PMID:22882828 {source="Europe PMC"} xref: PMID:27581081 {source="Europe PMC"} xref: PMID:29050297 {source="Europe PMC"} xref: PMID:33070838 {source="Europe PMC"} xref: PMID:33996522 {source="Europe PMC"} xref: PMID:7327176 {source="Europe PMC"} xref: PMID:7378656 {source="Europe PMC"} xref: PMID:9568120 {source="Europe PMC"} xref: Reaxys:1096210 {source="Reaxys"} xref: Wikipedia:Cytochalasin_B is_a: CHEBI:23528 ! cytochalasin is_a: CHEBI:24995 ! lactam is_a: CHEBI:25000 ! lactone is_a: CHEBI:26979 ! organic heterotricyclic compound relationship: has_role CHEBI:25442 ! mycotoxin relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:70728 ! actin polymerisation inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H37NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GBOGMAARMMDZGR-TYHYBEHESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "479.60780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "479.26717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12\\C=C\\C[C@H](C)CCC[C@@H](O)\\C=C\\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O" xsd:string [Term] id: CHEBI:23528 name: cytochalasin namespace: chebi_ontology subset: 3_STAR synonym: "cytochalasins" RELATED [ChEBI] xref: Wikipedia:Cytochalasin is_a: CHEBI:24897 ! isoindoles [Term] id: CHEBI:23529 name: cytochrome-b6f complex inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:23530 name: cytokinin namespace: chebi_ontology def: "A phytohormone that promote cell division, or cytokinesis, in plant roots and shoots." [] subset: 3_STAR xref: Wikipedia:Cytokinin is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:23582 name: defoliant namespace: chebi_ontology def: "A herbicide which when sprayed or dusted on plants causes its leaves to fall off." [] subset: 3_STAR synonym: "defoliants" RELATED [ChEBI] synonym: "Defoliationsmittel" RELATED [ChEBI] synonym: "Entlaubungsmittel" RELATED [ChEBI] is_a: CHEBI:24527 ! herbicide [Term] id: CHEBI:23636 name: deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:23666 name: diamine namespace: chebi_ontology def: "Any polyamine that contains two amino groups." [] subset: 3_STAR synonym: "diamines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:23677 name: diazole namespace: chebi_ontology def: "An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] subset: 3_STAR synonym: "diazoles" RELATED [ChEBI] is_a: CHEBI:68452 ! azole property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23690 name: dicarboxylic acid amide namespace: chebi_ontology subset: 3_STAR synonym: "dicarboxylic acid amides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:23697 name: dichlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions." [] subset: 3_STAR synonym: "Dichlorbenzol" RELATED [ChEBI] synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "dichlorobenzene" EXACT [ChEBI] synonym: "dichlorobenzenes" RELATED [ChEBI] is_a: CHEBI:23132 ! chlorobenzenes [Term] id: CHEBI:23702 name: dichlorophenol namespace: chebi_ontology def: "Any chlorophenol carrying chloro substituents." [] subset: 3_STAR xref: Wikipedia:Dichlorophenol is_a: CHEBI:23150 ! chlorophenol is_a: CHEBI:23697 ! dichlorobenzene [Term] id: CHEBI:23704 name: diepoxybutane namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-bi[ethylene oxide]" RELATED [NIST_Chemistry_WebBook] synonym: "1,2:3,4-butadiene diepoxide" RELATED [ChemIDplus] synonym: "1,2:3,4-dianhydrothreitol" RELATED [NIST_Chemistry_WebBook] synonym: "1,2:3,4-diepoxybutane" RELATED [ChemIDplus] synonym: "1,3-butadiene diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC] synonym: "bioxirane" RELATED [NIST_Chemistry_WebBook] synonym: "Butadiendioxyd" RELATED [ChemIDplus] synonym: "butadiene diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "butadiene dioxide" RELATED [NIST_Chemistry_WebBook] synonym: "butane diepoxide" RELATED [NIST_Chemistry_WebBook] synonym: "DEB" RELATED [NIST_Chemistry_WebBook] synonym: "dioxybutadiene" RELATED [ChemIDplus] xref: Beilstein:79831 {source="Beilstein"} xref: CAS:1464-53-5 {source="NIST Chemistry WebBook"} xref: CAS:1464-53-5 {source="ChemIDplus"} is_a: CHEBI:32955 ! epoxide relationship: has_role CHEBI:25435 ! mutagen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFIVKAOQEXOYFY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.08924" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1OC1C1CO1" xsd:string [Term] id: CHEBI:23765 name: quinolone namespace: chebi_ontology subset: 3_STAR synonym: "quinolones" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:23778 name: dihydroxybenzoic acid namespace: chebi_ontology def: "Any member of the class of hydroxybenzoic acids carrying two phenolic hydroxy groups on the benzene ring and its derivatives." [] subset: 3_STAR synonym: "dihydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:36084 ! dihydroxybenzoate [Term] id: CHEBI:237958 name: (\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:50733 ! nutraceutical relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:23806 name: dimethylaniline namespace: chebi_ontology def: "A methylaniline carrying at least two methyl groups." [] subset: 3_STAR synonym: "dimethylanilines" RELATED [ChEBI] is_a: CHEBI:25275 ! methylaniline [Term] id: CHEBI:23822 name: dinitrotoluene namespace: chebi_ontology def: "Any nitrotoluene carrying two nitro substituents." [] subset: 3_STAR synonym: "dinitrotoluenes" RELATED [ChEBI] is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:23824 name: diol namespace: chebi_ontology def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] subset: 3_STAR synonym: "diols" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Diol is_a: CHEBI:26191 ! polyol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23825 name: dibenzodioxine namespace: chebi_ontology def: "Oxanthrene (formerly dibenzo[b,e][1,4]dioxine) and its derivatives." [] subset: 3_STAR synonym: "dibenzodioxines" RELATED [ChEBI] synonym: "dibenzodioxins" RELATED [ChEBI] synonym: "dioxins" RELATED [ChEBI] synonym: "oxanthrenes" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:27171 ! organic heterobicyclic compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:23843 name: disaccharide phosphate namespace: chebi_ontology subset: 3_STAR synonym: "disaccharide phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63353 ! disaccharide derivative [Term] id: CHEBI:23849 name: diterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "C20 isoprenoids" RELATED [LIPID_MAPS] synonym: "diterpenoides" RELATED [ChEBI] synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC] xref: LIPID_MAPS_class:LMPR0104 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35190 ! diterpene 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:23853 name: dithiol namespace: chebi_ontology subset: 3_STAR synonym: "dithiols" RELATED [ChEBI] is_a: CHEBI:29256 ! thiol [Term] id: CHEBI:23870 name: dodecyl group namespace: chebi_ontology subset: 3_STAR synonym: "CH3-[CH2]11-" RELATED [IUPAC] synonym: "Dod" RELATED [CBN] synonym: "dodecan-1-yl" RELATED [ChEBI] synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC] synonym: "lauryl" RELATED [ChEBI] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:28817 ! dodecane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H25" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.32690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.19563" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCC*" xsd:string [Term] id: CHEBI:23872 name: dodecyl sulfate namespace: chebi_ontology subset: 3_STAR synonym: "dodecyl sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dodecyl sulfate" EXACT [UniProt] xref: Beilstein:1820003 {source="Beilstein"} xref: DrugBank:DB03967 xref: Gmelin:336103 {source="Gmelin"} xref: UM-BBD_compID:c0563 {source="UM-BBD"} is_a: CHEBI:58958 ! organosulfate oxoanion relationship: has_role CHEBI:35703 ! xenobiotic relationship: is_conjugate_base_of CHEBI:45599 ! dodecyl hydrogen sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H25O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MOTZDAYCYVMXPC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.39050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.14790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCOS([O-])(=O)=O" xsd:string [Term] id: CHEBI:23888 name: drug namespace: chebi_ontology def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] subset: 3_STAR synonym: "drugs" RELATED [ChEBI] synonym: "medicine" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:23891 name: ecdysone antagonists namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:23897 name: ecdysteroid namespace: chebi_ontology alt_id: CHEBI:23896 def: "A class of steroids that include insect moulting and sex hormones." [] subset: 3_STAR synonym: "ecdysteroid hormones" RELATED [ChEBI] synonym: "ecdysteroids" RELATED [ChEBI] xref: Wikipedia:Ecdysteroid is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:23899 name: icosanoid namespace: chebi_ontology def: "Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA)." [] subset: 3_STAR synonym: "eicosanoid" RELATED [ChEBI] synonym: "eicosanoids" RELATED [ChEBI] synonym: "icosanoid" EXACT [LIPID_MAPS] synonym: "icosanoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA03 {source="LIPID MAPS"} xref: PMID:12697726 {source="Europe PMC"} xref: PMID:16107763 {source="Europe PMC"} xref: PMID:19160658 {source="Europe PMC"} xref: PMID:2657063 {source="Europe PMC"} xref: Wikipedia:Eicosanoid is_a: CHEBI:61697 ! fatty acid derivative relationship: is_conjugate_acid_of CHEBI:62937 ! icosanoid anion [Term] id: CHEBI:23905 name: monoatomic anion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:24867 ! monoatomic ion [Term] id: CHEBI:23906 name: monoatomic cation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic cations" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:23924 name: enzyme inhibitor namespace: chebi_ontology def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] subset: 3_STAR synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC] synonym: "enzyme inhibitors" RELATED [ChEBI] synonym: "inhibidor enzimatico" RELATED [ChEBI] synonym: "inhibidores enzimaticos" RELATED [ChEBI] synonym: "inhibiteur enzymatique" RELATED [ChEBI] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:2394 name: acetochlor namespace: chebi_ontology def: "A monocarboxylic acid amide that is N-phenylacetamide carrying an ethyl and a methyl group at positions 2 and 6 respectively on the benzene ring while one of the methyl hydrogens as well as the hydrogen attached to the nitrogen atom have been replaced by a chloro and an ethoxymethyl group respectively." [] subset: 3_STAR synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" RELATED [ChemIDplus] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" RELATED [ChemIDplus] synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" RELATED [ChemIDplus] synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Acetochlor" EXACT [KEGG_COMPOUND] synonym: "acetochlor" EXACT [UniProt] synonym: "Acetochlore" RELATED [ChemIDplus] xref: Beilstein:2859702 {source="Beilstein"} xref: CAS:34256-82-1 {source="ChemIDplus"} xref: CAS:34256-82-1 {source="NIST Chemistry WebBook"} xref: CAS:34256-82-1 {source="KEGG COMPOUND"} xref: KEGG:C10925 xref: Pesticides:acetochlor {source="Alan Wood's Pesticides"} xref: PMID:16646021 {source="Europe PMC"} xref: PMID:17534384 {source="Europe PMC"} xref: PPDB:12 xref: Reaxys:2859702 {source="Reaxys"} xref: Wikipedia:Acetochlor is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:62733 ! aromatic amide relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H20ClNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTNQPKFIQCLBDU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.76684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.11826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOCN(C(=O)CCl)c1c(C)cccc1CC" xsd:string [Term] id: CHEBI:23953 name: erythromycins namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_functional_parent CHEBI:23955 ! erythronolide [Term] id: CHEBI:23955 name: erythronolide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:23965 name: estradiol namespace: chebi_ontology alt_id: CHEBI:42364 def: "A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17." [] subset: 3_STAR synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC] synonym: "oestradiol" RELATED [ChEBI] xref: PMID:10696569 {source="Europe PMC"} xref: PMID:24084694 {source="Europe PMC"} xref: Wikipedia:Estradiol is_a: CHEBI:177917 ! phenolic steroid is_a: CHEBI:36838 ! 17-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:50114 ! estrogen relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VOXZDWNPVJITMN-WKUFJEKOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.38196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" xsd:string [Term] id: CHEBI:23966 name: estrane namespace: chebi_ontology subset: 3_STAR synonym: "estrane" EXACT IUPAC_NAME [IUPAC] synonym: "Oestran" RELATED [ChEBI] synonym: "oestrane" RELATED [JCBN] xref: Beilstein:3125721 {source="Beilstein"} xref: LIPID_MAPS_instance:LMST02010000 {source="LIPID MAPS"} is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H30" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRXPVLPQNMUNNX-MHJRRCNVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.43080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.23475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" xsd:string [Term] id: CHEBI:23976 name: ethanediol namespace: chebi_ontology def: "Any diol that is ethane or substituted ethane carrying two hydroxy groups." [] subset: 3_STAR synonym: "ethanediols" RELATED [ChEBI] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:23981 name: ethanolamines namespace: chebi_ontology subset: 3_STAR synonym: "ethanolamine" RELATED [ChEBI] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:23982 name: ethanols namespace: chebi_ontology def: "Any primary alcohol based on an ethanol skeleton." [] subset: 3_STAR is_a: CHEBI:15734 ! primary alcohol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:23990 name: ethyl ester namespace: chebi_ontology alt_id: CHEBI:85056 def: "Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol." [] subset: 3_STAR synonym: "carboxylic acid ethyl ester" RELATED [ChEBI] synonym: "carboxylic acid ethyl esters" RELATED [ChEBI] synonym: "ethyl carboxylate" RELATED [ChEBI] synonym: "ethyl carboxylates" RELATED [ChEBI] synonym: "ethyl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:16236 ! ethanol relationship: has_functional_parent CHEBI:33575 ! carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.02895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC([*])=O" xsd:string [Term] id: CHEBI:23995 name: N-ethyl-N-nitrosourea namespace: chebi_ontology def: "A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups." [] subset: 3_STAR synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "1-Ethyl-1-nitrosourea" RELATED [ChemIDplus] synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC] synonym: "Aethylnitroso-harnstoff" RELATED [ChemIDplus] synonym: "ENU" RELATED [ChemIDplus] synonym: "Ethyl nitrosourea" RELATED [ChemIDplus] synonym: "N-Ethyl-N-nitroso carbamide" RELATED [ChemIDplus] synonym: "N-Ethyl-N-nitroso-urea" RELATED [ChemIDplus] synonym: "N-Ethylnitrosourea" RELATED [ChemIDplus] synonym: "NEU" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1761174 {source="Beilstein"} xref: CAS:759-73-9 {source="NIST Chemistry WebBook"} xref: CAS:759-73-9 {source="ChemIDplus"} xref: CAS:759-73-9 {source="KEGG COMPOUND"} xref: KEGG:C19178 xref: PMID:11732210 {source="Europe PMC"} xref: PMID:11853764 {source="Europe PMC"} xref: PMID:11880538 {source="Europe PMC"} xref: PMID:16423555 {source="Europe PMC"} xref: PMID:21861612 {source="Europe PMC"} xref: PMID:22012195 {source="Europe PMC"} xref: PMID:22238669 {source="Europe PMC"} xref: PMID:23551873 {source="Europe PMC"} xref: PMID:24175309 {source="Europe PMC"} xref: PMID:8603364 {source="Europe PMC"} xref: Reaxys:1761174 {source="Reaxys"} xref: Wikipedia:ENU is_a: CHEBI:76551 ! N-nitrosoureas relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUSGACRLAFQQRL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.10660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05383" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(N=O)C(N)=O" xsd:string [Term] id: CHEBI:23996 name: ethyl sulfide namespace: chebi_ontology def: "An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group." [] subset: 3_STAR synonym: "ethyl sulfides" RELATED [ChEBI] is_a: CHEBI:22327 ! aliphatic sulfide [Term] id: CHEBI:24002 name: ethylene releasers namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:24020 name: fat-soluble vitamin (role) namespace: chebi_ontology def: "Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess." [] subset: 3_STAR synonym: "fat-soluble vitamin" RELATED [ChEBI] synonym: "fat-soluble vitamins" RELATED [ChEBI] synonym: "fettloesliche Vitamine" RELATED [ChEBI] xref: PMID:31838543 {source="Europe PMC"} xref: PMID:32057251 {source="Europe PMC"} xref: PMID:33549284 {source="Europe PMC"} xref: PMID:34045883 {source="Europe PMC"} is_a: CHEBI:33229 ! vitamin (role) [Term] id: CHEBI:24026 name: fatty alcohol namespace: chebi_ontology def: "An aliphatic alcohol consisting of a chain of 3 to greater than 27 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched." [] subset: 3_STAR synonym: "alcool gras" RELATED [ChEBI] synonym: "fatty alcohol" EXACT [ChEBI] synonym: "fatty alcohols" RELATED [LIPID_MAPS] synonym: "fatty alcohols" RELATED [ChEBI] synonym: "Fettalkohol" RELATED [ChEBI] synonym: "Fettalkohole" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA05 {source="LIPID MAPS"} xref: MetaCyc:Fatty-Alcohols xref: Wikipedia:Fatty_alcohol is_a: CHEBI:30879 ! alcohol is_a: CHEBI:61697 ! fatty acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[*]" xsd:string [Term] id: CHEBI:24028 name: iron(3+) chelator namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38157 ! iron chelator [Term] id: CHEBI:24031 name: ferulic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24688 ! monohydroxycinnamic acid is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:24043 name: flavones namespace: chebi_ontology def: "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "2-aryl-1-benzopyran-4-one" RELATED [] synonym: "2-aryl-1-benzopyran-4-ones" RELATED [] synonym: "2-arylchromen-4-one" RELATED [] synonym: "2-arylchromen-4-ones" RELATED [] synonym: "a flavone" RELATED [] xref: MetaCyc:Flavones xref: Wikipedia:Flavone is_a: CHEBI:192499 ! anthoxanthin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:24059 name: fluorenes namespace: chebi_ontology def: "An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane." [] subset: 3_STAR is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:28266 ! fluorene relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:24060 name: fluoride salt namespace: chebi_ontology subset: 3_STAR synonym: "fluoride salts" RELATED [ChEBI] synonym: "fluorides" RELATED [ChEBI] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17051 ! fluoride [Term] id: CHEBI:24061 name: fluorine atom namespace: chebi_ontology subset: 3_STAR synonym: "9F" RELATED [IUPAC] synonym: "F" RELATED [IUPAC] synonym: "Fluor" RELATED [ChemIDplus] synonym: "fluor" RELATED [ChEBI] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC] synonym: "fluorine" RELATED [ChEBI] synonym: "fluorum" RELATED [ChEBI] xref: CAS:7782-41-4 {source="ChemIDplus"} xref: WebElements:F is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCKRFDGAMUMZLT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F]" xsd:string [Term] id: CHEBI:24062 name: fluorine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "fluorine compounds" RELATED [ChEBI] synonym: "fluorine molecular entities" RELATED [ChEBI] synonym: "fluorine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24061 ! fluorine atom [Term] id: CHEBI:24067 name: fluoroalkane namespace: chebi_ontology def: "A haloalkane that is an alkane in which at least one hydrogen atom has been replaced by a fluorine atom." [] subset: 3_STAR synonym: "fluoroalkane" EXACT [ChEBI] synonym: "fluoroalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:24079 name: formamides namespace: chebi_ontology def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:24127 name: fungicide namespace: chebi_ontology def: "A substance used to destroy fungal pests." [] subset: 3_STAR synonym: "fungicides" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide is_a: CHEBI:35718 ! antifungal agent [Term] id: CHEBI:24129 name: furans namespace: chebi_ontology def: "Compounds containing at least one furan ring." [] subset: 3_STAR synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24156 name: galactosamine namespace: chebi_ontology subset: 3_STAR synonym: "galactosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24250 name: gibberellin namespace: chebi_ontology subset: 3_STAR synonym: "gibberellins" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid is_a: CHEBI:33575 ! carboxylic acid relationship: has_parent_hydride CHEBI:36766 ! ent-gibberellane relationship: has_role CHEBI:37848 ! plant hormone relationship: is_conjugate_acid_of CHEBI:59139 ! gibberellin carboxylic acid anion [Term] id: CHEBI:24261 name: glucocorticoid namespace: chebi_ontology def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] subset: 3_STAR synonym: "glucocorticoids" RELATED [ChEBI] is_a: CHEBI:36699 ! corticosteroid hormone [Term] id: CHEBI:24268 name: glucooligosaccharide namespace: chebi_ontology def: "An oligosaccharide comprised of glucose residues." [] subset: 3_STAR synonym: "glucooligosaccharides" RELATED [ChEBI] is_a: CHEBI:50699 ! oligosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24271 name: glucosamines namespace: chebi_ontology def: "Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group." [] subset: 3_STAR is_a: CHEBI:24586 ! hexosamine property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24278 name: glucoside namespace: chebi_ontology subset: 3_STAR synonym: "glucosides" RELATED [ChEBI] is_a: CHEBI:35313 ! hexoside is_a: CHEBI:50753 ! isoflavonoid 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:24315 name: glutamic acid derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:18237 ! glutamic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24318 name: glutamine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-glutamic acid or any of the essential amino acids biosynthesised from it (glutamine, proline and arginine). A closed class." [] subset: 3_STAR synonym: "glutamine family amino acids" RELATED [ChEBI] xref: PMID:20716061 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:24319 name: EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor namespace: chebi_ontology def: "An EC 6.3.* (C-N bond-forming ligase) inhibitor that interferes with the action of glutamate--ammonia ligase (EC 6.3.1.2)." [] subset: 3_STAR synonym: "EC 6.3.1.2 (glutamate--ammonia ligase) inhibitors" RELATED [ChEBI] synonym: "EC 6.3.1.2 inhibitor" RELATED [ChEBI] synonym: "EC 6.3.1.2 inhibitors" RELATED [ChEBI] synonym: "glutamate--ammonia ligase (EC 6.3.1.2) inhibitor" RELATED [ChEBI] synonym: "glutamate--ammonia ligase (EC 6.3.1.2) inhibitors" RELATED [ChEBI] synonym: "glutamate--ammonia ligase inhibitor" RELATED [ChEBI] synonym: "glutamate--ammonia ligase inhibitors" RELATED [ChEBI] synonym: "glutamine synthetase inhibitor" RELATED [ChEBI] synonym: "glutamine synthetase inhibitors" RELATED [ChEBI] synonym: "glutamylhydroxamic synthetase inhibitor" RELATED [ChEBI] synonym: "glutamylhydroxamic synthetase inhibitors" RELATED [ChEBI] synonym: "L-glutamate:ammonia ligase (ADP-forming) inhibitor" RELATED [ChEBI] synonym: "L-glutamate:ammonia ligase (ADP-forming) inhibitors" RELATED [ChEBI] synonym: "L-glutamine synthetase inhibitor" RELATED [ChEBI] synonym: "L-glutamine synthetase inhibitors" RELATED [ChEBI] xref: Wikipedia:Glutamine_synthetase is_a: CHEBI:76823 ! EC 6.3.1.* (acid-ammonia/amine ligase) inhibitor [Term] id: CHEBI:24353 name: glycerol ether namespace: chebi_ontology def: "Any ether having glyceryl as at least one of the O-substituents." [] subset: 3_STAR is_a: CHEBI:25698 ! ether relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:24373 name: glycine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of glycine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom." [] subset: 3_STAR is_a: CHEBI:83811 ! proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:24384 name: glycogens is_a: CHEBI:37163 ! glucan property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24396 name: glycopeptide namespace: chebi_ontology alt_id: CHEBI:24395 alt_id: CHEBI:5478 def: "Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide." [] subset: 3_STAR synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:16670 ! peptide is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:24400 name: glycoside namespace: chebi_ontology def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] subset: 3_STAR synonym: "glycosides" EXACT IUPAC_NAME [IUPAC] synonym: "glycosides" RELATED [ChEBI] synonym: "O-glycoside" RELATED [ChEBI] synonym: "O-glycosides" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24405 name: glycosylglucose namespace: chebi_ontology subset: 3_STAR synonym: "glycosylglucoses" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24407 name: glycosyl glycoside namespace: chebi_ontology def: "Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres." [] subset: 3_STAR synonym: "glycosyl glycoside" EXACT [ChEBI] synonym: "glycosyl glycosides" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24431 name: chemical entity namespace: chebi_ontology def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] subset: 3_STAR synonym: "chemical entity" EXACT [UniProt] is_a: BFO:0000040 ! material entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24432 name: biological role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof within a biological context." [] subset: 3_STAR synonym: "biological function" RELATED [ChEBI] is_a: BFO:0000023 ! role is_a: CHEBI:50906 ! role property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24433 name: group namespace: chebi_ontology def: "A defined linked collection of atoms or a single atom within a molecular entity." [] subset: 3_STAR synonym: "group" EXACT IUPAC_NAME [IUPAC] synonym: "groupe" RELATED [IUPAC] synonym: "grupo" RELATED [IUPAC] synonym: "grupos" RELATED [IUPAC] synonym: "Gruppe" RELATED [ChEBI] synonym: "Rest" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity relationship: has_part CHEBI:33250 ! atom [Term] id: CHEBI:24436 name: guanidines namespace: chebi_ontology def: "Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:24455 name: guanosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "guanosine phosphates" RELATED [ChEBI] is_a: CHEBI:61295 ! guanyl ribonucleotide [Term] id: CHEBI:24469 name: haloalkane namespace: chebi_ontology def: "A halohydrocarbon that is an alkane in which at least one hydrogen atom has been replaced by with a halogen atom." [] subset: 3_STAR synonym: "alkyl halide" RELATED [ChEBI] synonym: "alkyl halides" RELATED [ChEBI] synonym: "haloalkanes" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:24470 name: haloamino acid namespace: chebi_ontology def: "Any non-proteinogenic amino acid carrying at least one halo group." [] subset: 3_STAR synonym: "haloamino acids" RELATED [ChEBI] is_a: CHEBI:83820 ! non-proteinogenic amino acid [Term] id: CHEBI:24471 name: halogen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "halogen compounds" RELATED [ChEBI] synonym: "halogen molecular entities" RELATED [ChEBI] synonym: "halogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:24473 ! halogen property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24472 name: halohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." [] subset: 3_STAR synonym: "halogenated hydrocarbons" RELATED [ChEBI] synonym: "halohydrocarbons" RELATED [ChEBI] is_a: CHEBI:17792 ! organohalogen compound relationship: has_parent_hydride CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:24473 name: halogen namespace: chebi_ontology subset: 3_STAR synonym: "group 17 elements" RELATED [ChEBI] synonym: "group VII elements" RELATED [ChEBI] synonym: "halogen" EXACT IUPAC_NAME [IUPAC] synonym: "Halogene" RELATED [ChEBI] synonym: "halogene" RELATED [ChEBI] synonym: "halogenes" RELATED [ChEBI] synonym: "halogeno" RELATED [ChEBI] synonym: "halogenos" RELATED [ChEBI] synonym: "halogens" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:24505 name: heparins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:35722 ! sulfated glycosaminoglycan is_a: CHEBI:37395 ! mucopolysaccharide [Term] id: CHEBI:24527 name: herbicide namespace: chebi_ontology def: "A substance used to destroy plant pests." [] subset: 3_STAR synonym: "herbicides" RELATED [ChEBI] synonym: "Herbizid" RELATED [ChEBI] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI] xref: Wikipedia:Herbicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24531 name: heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:24532 name: organic heterocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] subset: 3_STAR synonym: "organic heterocycle" RELATED [ChEBI] synonym: "organic heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33832 ! organic cyclic compound is_a: CHEBI:5686 ! heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24533 name: heterodetic cyclic peptide namespace: chebi_ontology def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] subset: 3_STAR synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "heterodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique heterodetique" RELATED [IUPAC] synonym: "peptido ciclico heterodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24536 name: hexachlorocyclohexane namespace: chebi_ontology subset: 3_STAR synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG_COMPOUND] synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "benzene hexachloride" RELATED [ChemIDplus] synonym: "BHC" RELATED [ChemIDplus] synonym: "HCH" RELATED [ChemIDplus] synonym: "Hexachlorcyclohexan" RELATED [ChEBI] synonym: "hexachlorocyclohexane" EXACT [ChemIDplus] synonym: "hexachlorocyclohexanes" RELATED [ChemIDplus] synonym: "Hexachlorzyklohexan" RELATED [ChEBI] xref: Beilstein:1907331 {source="ChemIDplus"} xref: CAS:608-73-1 {source="ChemIDplus"} xref: CAS:608-73-1 {source="KEGG COMPOUND"} xref: Gmelin:261134 {source="Gmelin"} xref: KEGG:C18738 xref: PMID:31394347 {source="Europe PMC"} xref: PMID:32827819 {source="Europe PMC"} is_a: CHEBI:39154 ! chlorocyclohexane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLYXXMFPNIAWKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.86007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" xsd:string [Term] id: CHEBI:24556 name: 1,3,5-trinitro-1,3,5-triazinane namespace: chebi_ontology def: "An N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives." [] subset: 3_STAR synonym: "1,3,5-trinitro-1,3,5-triazacyclohexane" RELATED [ChemIDplus] synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,5-trinitrohexahydro-1,3,5-triazine" RELATED [ChemIDplus] synonym: "1,3,5-trinitrohexahydro-s-triazine" RELATED [ChemIDplus] synonym: "Cyclonite" RELATED [ChemIDplus] synonym: "cyclotrimethylenetrinitramine" RELATED [ChemIDplus] synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" RELATED [UM-BBD] synonym: "Hexogen" RELATED [NIST_Chemistry_WebBook] synonym: "RDX" RELATED [ChemIDplus] synonym: "sym-trimethylene trinitramine" RELATED [ChemIDplus] synonym: "trimethyleentrinitramine" RELATED [ChemIDplus] synonym: "trinitrotrimethylenetriamine" RELATED [ChemIDplus] xref: CAS:121-82-4 {source="ChemIDplus"} xref: CAS:121-82-4 {source="NIST Chemistry WebBook"} xref: Gmelin:985564 {source="Gmelin"} xref: PMID:25142696 {source="Europe PMC"} xref: PMID:26247847 {source="Europe PMC"} xref: PMID:26552520 {source="Europe PMC"} xref: PMID:27010164 {source="Europe PMC"} xref: PMID:27285383 {source="Europe PMC"} xref: PMID:27301804 {source="Europe PMC"} xref: PMID:27387802 {source="Europe PMC"} xref: UM-BBD_compID:c0639 {source="UM-BBD"} xref: Wikipedia:RDX is_a: CHEBI:38779 ! 1,3,5-triazinanes is_a: CHEBI:38780 ! N-nitro compound relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N6O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTFIVUDBNACUBN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.11658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.03488" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:24565 name: hexamethylphosphoric triamide namespace: chebi_ontology subset: 3_STAR synonym: "HEMPA" RELATED [NIST_Chemistry_WebBook] synonym: "hexamethylorthophosphoric triamide" RELATED [NIST_Chemistry_WebBook] synonym: "Hexamethylphosphoramid" RELATED [ChEBI] synonym: "hexamethylphosphoramide" RELATED [ChEBI] synonym: "hexamethylphosphoric acid triamide" RELATED [ChemIDplus] synonym: "hexamethylphosphoric triamide" EXACT [ChemIDplus] synonym: "Hexamethylphosphorsaeuretriamid" RELATED [ChEBI] synonym: "HMPA" RELATED [ChemIDplus] synonym: "HMPA" RELATED [KEGG_COMPOUND] synonym: "HMPT" RELATED [ChemIDplus] synonym: "HMPTA" RELATED [ChemIDplus] synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC] synonym: "phosphoric acid hexamethyltriamide" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoric hexamethyltriamide" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoric tris(dimethylamide)" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1099903 {source="Beilstein"} xref: CAS:680-31-9 {source="ChemIDplus"} xref: CAS:680-31-9 {source="NIST Chemistry WebBook"} xref: CAS:680-31-9 {source="KEGG COMPOUND"} xref: Gmelin:3259 {source="Gmelin"} xref: KEGG:C19250 is_a: CHEBI:17102 ! phosphoramide relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:67105 ! insect sterilant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H18N3OP" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GNOIPBMMFNIUFM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.20050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.11875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)P(=O)(N(C)C)N(C)C" xsd:string [Term] id: CHEBI:24580 name: hexenoic acid namespace: chebi_ontology def: "A C6, medium-chain fatty acid carrying a double bond at any position along the main chain." [] subset: 3_STAR synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexenoic acids" RELATED [ChEBI] is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.06808" xsd:string [Term] id: CHEBI:24583 name: hexitol namespace: chebi_ontology subset: 3_STAR synonym: "hexitol" EXACT [ChEBI] synonym: "hexitols" RELATED [ChEBI] is_a: CHEBI:17522 ! alditol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24586 name: hexosamine namespace: chebi_ontology def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." [] subset: 3_STAR synonym: "hexosamine" EXACT [ChEBI] synonym: "hexosamines" RELATED [ChEBI] is_a: CHEBI:60926 ! amino monosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24621 name: hormone namespace: chebi_ontology def: "Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds." [] subset: 3_STAR synonym: "endocrine" RELATED [ChEBI] synonym: "hormones" RELATED [ChEBI] is_a: CHEBI:33280 ! molecular messenger is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:24628 name: imidazolidine-2,4-dione namespace: chebi_ontology def: "An imidazolidinone with oxo groups at position 2 and 4." [] subset: 3_STAR is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:24631 name: hydrazines namespace: chebi_ontology def: "Hydrazine (diazane) and its substituted derivatives." [] subset: 3_STAR synonym: "hydrazines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:24632 name: hydrocarbon namespace: chebi_ontology def: "A compound consisting of carbon and hydrogen only." [] subset: 3_STAR synonym: "hidrocarburo" RELATED [IUPAC] synonym: "hidrocarburos" RELATED [IUPAC] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbure" RELATED [IUPAC] synonym: "Kohlenwasserstoff" RELATED [ChEBI] synonym: "Kohlenwasserstoffe" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24644 name: HPETE namespace: chebi_ontology def: "Mono-hydroperoxy (e)icosatetraenoic acids (HPETEs) are the primary products of lipoxygenase-catalysed oxygenation of arachidonic acid." [] subset: 3_STAR synonym: "HPETEs" RELATED [ChEBI] synonym: "Mono-hydroperoxy icosatetraenoic acids" RELATED [ChEBI] is_a: CHEBI:189832 ! hydroperoxy polyunsaturated fatty acid is_a: CHEBI:23899 ! icosanoid relationship: is_conjugate_acid_of CHEBI:59720 ! HPETE anion [Term] id: CHEBI:24648 name: hydroxamic acid anion namespace: chebi_ontology def: "An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid." [] subset: 3_STAR synonym: "hydroxamate" RELATED [ChEBI] synonym: "hydroxamates" RELATED [ChEBI] synonym: "hydroxamic acid anions" RELATED [ChEBI] synonym: "hydroxamic anion" RELATED [ChEBI] synonym: "hydroxamic anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:24650 name: hydroxamic acid namespace: chebi_ontology def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] subset: 3_STAR synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxamic acids" RELATED [ChEBI] synonym: "N-hydroxy amide" RELATED [ChEBI] synonym: "N-hydroxy amides" RELATED [ChEBI] synonym: "N-hydroxy-amide" RELATED [ChEBI] synonym: "N-hydroxy-amides" RELATED [ChEBI] synonym: "N-hydroxyamide" RELATED [ChEBI] synonym: "N-hydroxyamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide relationship: is_conjugate_acid_of CHEBI:24648 ! hydroxamic acid anion [Term] id: CHEBI:24651 name: hydroxides namespace: chebi_ontology def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] subset: 3_STAR is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:43176 ! hydroxy group property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24654 name: hydroxy fatty acid namespace: chebi_ontology def: "Any fatty acid carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxy fatty acids" RELATED [LIPID_MAPS] xref: LIPID_MAPS_class:LMFA0105 {source="LIPID MAPS"} xref: PMID:18296335 {source="Europe PMC"} xref: PMID:6419288 {source="Europe PMC"} xref: PMID:8274032 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:59835 ! hydroxy fatty acid anion [Term] id: CHEBI:24662 name: hydroxy-amino acid namespace: chebi_ontology def: "A non-proteinogenic alpha-amino acid bearing one or more hydroxy groups at unspecified positions." [] subset: 3_STAR is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid [Term] id: CHEBI:24663 name: hydroxy-5beta-cholanic acid namespace: chebi_ontology def: "Any member of the class of 5beta-cholanic acids carrying at least one hydroxy group at unspecified position." [] subset: 3_STAR synonym: "hydroxy-5beta-cholanic acids" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:36248 ! 5beta-cholanic acids relationship: has_functional_parent CHEBI:36238 ! 5beta-cholanic acid [Term] id: CHEBI:24669 name: hydroxy carboxylic acid namespace: chebi_ontology def: "Any carboxylic acid with at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy carboxylic acids" RELATED [ChEBI] synonym: "hydroxycarboxylic acid" RELATED [ChEBI] synonym: "hydroxycarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:24675 name: hydroxybenzoate namespace: chebi_ontology def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:24676 name: hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:50778 def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] subset: 3_STAR synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:166890 ! phenolic acid is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:24675 ! hydroxybenzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.121" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string 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:24677 name: hydroxybenzophenone namespace: chebi_ontology def: "Any benzophenone into which is substituted one or more hydroxy groups." [] subset: 3_STAR is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:2468 name: secondary alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing one hydrogen and one organyl group. Secondary alpha-hydroxy ketones are also known as acyloins, and are formally derived from reductive coupling of two carboxylic acid groups." [] subset: 3_STAR synonym: "acyloin" RELATED [ChEBI] synonym: "acyloins" RELATED [ChEBI] synonym: "secondary alpha-hydroxy ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketones" RELATED [ChEBI] xref: Wikipedia:Acyloin is_a: CHEBI:139588 ! alpha-hydroxy ketone is_a: CHEBI:35681 ! secondary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=O)*)(O)([H])*" xsd:string [Term] id: CHEBI:24688 name: monohydroxycinnamic acid namespace: chebi_ontology subset: 3_STAR synonym: "monohydroxycinnamic acids" RELATED [ChEBI] is_a: CHEBI:24689 ! hydroxycinnamic acid [Term] id: CHEBI:24689 name: hydroxycinnamic acid namespace: chebi_ontology def: "Any member of the class of cinnamic acids carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxycinnamic acids" RELATED [ChEBI] is_a: CHEBI:23252 ! cinnamic acids [Term] id: CHEBI:24697 name: hydroxyflavanone name: hydroxyflavanone namespace: chebi_ontology def: "A member of the class of flavanones that consists of flavanone with one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxyflavanone" EXACT [] synonym: "hydroxyflavanones" RELATED [] is_a: CHEBI:5070 ! flavanone property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:24698 name: hydroxyflavone name: hydroxyflavone namespace: chebi_ontology def: "Any flavone in which one or more ring hydrogens are replaced by hydroxy groups." [] subset: 3_STAR synonym: "hydroxyflavones" RELATED [] is_a: CHEBI:42491 ! flavone property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:24709 name: hydroxylamines namespace: chebi_ontology def: "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives." [] subset: 3_STAR is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:24727 name: hydroxynaphthalene namespace: chebi_ontology def: "Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups." [] subset: 3_STAR is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:24730 name: hydroxynitrile namespace: chebi_ontology def: "Any nitrile compound which also contains a hydroxy group." [] subset: 3_STAR is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:24734 name: hydroxyphenylalanine namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24662 ! hydroxy-amino acid is_a: CHEBI:25985 ! phenylalanine derivative is_a: CHEBI:33856 ! aromatic amino acid [Term] id: CHEBI:24751 name: hydroxytoluene namespace: chebi_ontology def: "Any member of the class of toluenes carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxytoluene" EXACT [ChEBI] synonym: "hydroxytoluenes" RELATED [ChEBI] is_a: CHEBI:27024 ! toluenes is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:24757 name: hypochlorous acid namespace: chebi_ontology def: "A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water." [] subset: 3_STAR synonym: "[ClOH]" RELATED [IUPAC] synonym: "Chlor(I)-saeure" RELATED [ChEBI] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC] synonym: "HClO" RELATED [IUPAC] synonym: "HOCl" RELATED [IUPAC] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC] synonym: "hypochloric acid" RELATED [ChEBI] synonym: "hypochlorige Saeure" RELATED [ChEBI] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC] synonym: "hypochlorous acid" EXACT [UniProt] xref: CAS:7790-92-3 {source="NIST Chemistry WebBook"} xref: CAS:7790-92-3 {source="ChemIDplus"} xref: Gmelin:688 {source="Gmelin"} xref: PMID:11640916 {source="Europe PMC"} xref: PMID:12079432 {source="Europe PMC"} xref: PMID:12215218 {source="Europe PMC"} xref: PMID:15589368 {source="Europe PMC"} xref: PMID:7487057 {source="Europe PMC"} xref: PMID:8072005 {source="Europe PMC"} is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33426 ! chlorine oxoacid relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:76797 ! EC 2.5.1.18 (glutathione transferase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29222 ! hypochlorite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClHO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO/c1-2/h2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QWPPOHNGKGFGJK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "52.46004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "51.97159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCl" xsd:string [Term] id: CHEBI:24780 name: imidazoles namespace: chebi_ontology def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." [] subset: 3_STAR is_a: CHEBI:23677 ! diazole property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24782 name: imide namespace: chebi_ontology subset: 3_STAR synonym: "imide" EXACT [ChEBI] synonym: "imides" RELATED [ChEBI] is_a: CHEBI:33257 ! secondary amide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24783 name: imine namespace: chebi_ontology def: "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom." [] subset: 3_STAR synonym: "imine" EXACT [ChEBI] synonym: "imines" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=N\\[*]" xsd:string [Term] id: CHEBI:24789 name: indanones namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:46940 ! indanes [Term] id: CHEBI:24803 name: indole-3-acetic acids namespace: chebi_ontology def: "An indol-3-yl carboxylic acid in which the carboxylic acid specified is acetic acid." [] subset: 3_STAR is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:24810 name: indol-3-yl carboxylic acid namespace: chebi_ontology def: "Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group." [] subset: 3_STAR synonym: "indol-3-yl carboxylic acids" RELATED [ChEBI] is_a: CHEBI:46867 ! indolyl carboxylic acid [Term] id: CHEBI:24814 name: indole-3-methanol namespace: chebi_ontology def: "An indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity." [] subset: 3_STAR synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC] synonym: "3-hydroxymethylindole" RELATED [ChemIDplus] synonym: "3-indolylcarbinol" RELATED [ChemIDplus] synonym: "indole-3-carbinol" RELATED [ChemIDplus] synonym: "indole-3-methanol" EXACT [ChemIDplus] xref: Beilstein:121323 {source="Beilstein"} xref: CAS:700-06-1 {source="ChemIDplus"} xref: Gmelin:1603301 {source="Gmelin"} xref: HMDB:HMDB0005785 xref: LINCS:LSM-2011 xref: PMID:11755234 {source="Europe PMC"} xref: PMID:16634522 {source="Europe PMC"} xref: PMID:19064917 {source="Europe PMC"} xref: PMID:23800833 {source="Europe PMC"} xref: PMID:24200994 {source="Europe PMC"} xref: PMID:24357105 {source="Europe PMC"} xref: PMID:24488207 {source="Europe PMC"} xref: Reaxys:121323 {source="Reaxys"} xref: Wikipedia:Indole-3-carbinol is_a: CHEBI:38467 ! indolyl alcohol relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:76924 ! plant metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVYPNXXAYMYVSP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.17390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.06841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCc1c[nH]c2ccccc12" xsd:string [Term] id: CHEBI:24828 name: indoles namespace: chebi_ontology def: "Any compound containing an indole skeleton." [] subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24829 name: indolones namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24833 name: oxoacid namespace: chebi_ontology def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] subset: 3_STAR synonym: "oxacids" RELATED [ChEBI] synonym: "oxiacids" RELATED [ChEBI] synonym: "oxo acid" RELATED [ChEBI] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC] synonym: "oxy-acids" RELATED [ChEBI] synonym: "oxyacids" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides relationship: has_role CHEBI:39141 ! Bronsted acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24834 name: inorganic anion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:24835 name: inorganic molecular entity namespace: chebi_ontology def: "A molecular entity that contains no carbon." [] subset: 3_STAR synonym: "anorganische Verbindungen" RELATED [ChEBI] synonym: "inorganic compounds" RELATED [ChEBI] synonym: "inorganic entity" RELATED [ChEBI] synonym: "inorganic molecular entities" RELATED [ChEBI] synonym: "inorganics" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24836 name: inorganic oxide namespace: chebi_ontology subset: 3_STAR synonym: "inorganic oxides" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25741 ! oxide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24837 name: inorganic peroxide namespace: chebi_ontology def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] subset: 3_STAR synonym: "inorganic peroxide" EXACT [ChEBI] synonym: "inorganic peroxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:24838 name: inorganic phosphate def: "Any phosphate that contains no carbon atom." [] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:26020 ! phosphate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24839 name: inorganic salt namespace: chebi_ontology subset: 3_STAR synonym: "anorganisches Salz" RELATED [ChEBI] synonym: "inorganic salts" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24866 ! salt property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24840 name: inorganic sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sulfate salts" RELATED [] synonym: "inorganic sulfates" RELATED [] is_a: CDNO:0000021 ! dietary sulfur is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:35175 ! sulfate salt 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:24848 name: inositol namespace: chebi_ontology def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] subset: 3_STAR synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI] synonym: "inositol" EXACT [IUBMB] synonym: "inositols" EXACT IUPAC_NAME [IUPAC] synonym: "inositols" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:37206 ! hexol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C(O)C(O)C(O)C(O)C1O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:24850 name: insect attractant namespace: chebi_ontology def: "A chemical that attracts insects." [] subset: 3_STAR synonym: "insect attractants" RELATED [ChEBI] xref: PMID:7044287 {source="Europe PMC"} is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:24851 name: insect growth regulator namespace: chebi_ontology def: "A growth regulator that inhibits the life cycle of an insect." [] subset: 3_STAR synonym: "insect growth regulators" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:24852 name: insecticide namespace: chebi_ontology def: "Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects." [] subset: 3_STAR synonym: "insecticides" RELATED [ChEBI] xref: Wikipedia:Insecticide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24853 name: intercalator namespace: chebi_ontology def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." [] subset: 3_STAR synonym: "agente intercalante" RELATED [ChEBI] synonym: "intercalating agent" RELATED [ChEBI] synonym: "intercalating agents" RELATED [ChEBI] synonym: "intercalating ligands" RELATED [ChEBI] synonym: "intercalators" RELATED [ChEBI] is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:24859 name: iodine atom namespace: chebi_ontology def: "Chemical element with atomic number 53." [] subset: 3_STAR synonym: "53I" RELATED [IUPAC] synonym: "I" RELATED [ChEBI] synonym: "Iod" RELATED [ChEBI] synonym: "iode" RELATED [ChEBI] synonym: "iodine" EXACT IUPAC_NAME [IUPAC] synonym: "iodine" RELATED [ChEBI] synonym: "iodium" RELATED [ChEBI] synonym: "J" RELATED [ChEBI] synonym: "Jod" RELATED [ChEBI] synonym: "yodo" RELATED [ChEBI] xref: WebElements:I is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCYVEMRRCGMTRW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[I]" xsd:string [Term] id: CHEBI:24860 name: iodine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iodine compounds" RELATED [ChEBI] synonym: "iodine molecular entities" RELATED [ChEBI] synonym: "iodine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24859 ! iodine atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24862 name: iodoamino acid namespace: chebi_ontology def: "An amino acid containing at least one iodo substituent." [] subset: 3_STAR is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:37142 ! organoiodine compound [Term] id: CHEBI:24863 name: iodophenol namespace: chebi_ontology subset: 3_STAR synonym: "iodophenol" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38856 ! halophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5IO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.93851" xsd:string [Term] id: CHEBI:24864 name: iodothyronine namespace: chebi_ontology def: "An iodoamino acid in which the amino acid specified is thyronine." [] subset: 3_STAR synonym: "iodothyronines" RELATED [ChEBI] is_a: CHEBI:24862 ! iodoamino acid is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:30661 ! thyronine relationship: is_conjugate_acid_of CHEBI:63477 ! iodothyroninate [Term] id: CHEBI:24866 name: salt namespace: chebi_ontology def: "A salt is an assembly of cations and anions." [] subset: 3_STAR synonym: "ionic compound" RELATED [ChEBI] synonym: "ionic compounds" RELATED [ChEBI] synonym: "sal" RELATED [ChEBI] synonym: "sales" RELATED [ChEBI] synonym: "salt" EXACT IUPAC_NAME [IUPAC] synonym: "salts" RELATED [ChEBI] synonym: "Salz" RELATED [ChEBI] synonym: "Salze" RELATED [ChEBI] synonym: "sel" RELATED [ChEBI] synonym: "sels" RELATED [ChEBI] is_a: CDNO:0000001 ! dietary chemical component is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:22563 ! anion relationship: has_part CHEBI:36916 ! cation 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:24867 name: monoatomic ion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:24868 name: organic salt namespace: chebi_ontology subset: 3_STAR synonym: "organic salts" RELATED [ChEBI] synonym: "organisches Salz" RELATED [ChEBI] is_a: CHEBI:24866 ! salt property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24869 name: ionophore namespace: chebi_ontology def: "A compound which can carry specific ions through membranes of cells or organelles." [] subset: 3_STAR synonym: "ionophore" EXACT IUPAC_NAME [IUPAC] synonym: "ionophores" RELATED [ChEBI] xref: Wikipedia:Ionophore is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:24870 name: ion namespace: chebi_ontology def: "A molecular entity having a net electric charge." [] subset: 3_STAR synonym: "Ion" EXACT [ChEBI] synonym: "ion" EXACT IUPAC_NAME [IUPAC] synonym: "ion" EXACT [ChEBI] synonym: "Ionen" RELATED [ChEBI] synonym: "iones" RELATED [ChEBI] synonym: "ions" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24873 name: iron molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iron compounds" RELATED [ChEBI] synonym: "iron molecular entities" RELATED [ChEBI] synonym: "iron molecular entity" EXACT [ChEBI] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:18248 ! iron atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24874 name: iron ionophore namespace: chebi_ontology def: "Any ionophore capable of transportation of iron ions across membranes." [] subset: 3_STAR synonym: "iron ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:24875 name: iron cation namespace: chebi_ontology subset: 3_STAR synonym: "Fe cation" RELATED [UniProt] synonym: "iron cation" EXACT IUPAC_NAME [IUPAC] synonym: "iron cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:82663 ! elemental iron relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.845" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93494" xsd:string [Term] id: CHEBI:24897 name: isoindoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24913 name: isoprenoid namespace: chebi_ontology def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] subset: 3_STAR synonym: "isoprenoid" EXACT [ChEBI] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC] synonym: "isoprenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR01 {source="LIPID MAPS"} xref: PMID:12769708 {source="Europe PMC"} xref: PMID:19219049 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid 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:24921 name: isoquinoline alkaloid namespace: chebi_ontology def: "Any alkaloid that has a structure based on an isoquinoline nucleus. They are derived from the amino acids like tyrosine and phenylalanine." [] subset: 3_STAR synonym: "isoquinoline alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:24928 name: isothiocyanic acid namespace: chebi_ontology subset: 3_STAR synonym: "[C(NH)S]" RELATED [IUPAC] synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "HNCS" RELATED [IUPAC] synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "isothiocyanic acid" EXACT [IUPAC] synonym: "Isothiocyansaeure" RELATED [ChEBI] synonym: "Isothiozyansaeure" RELATED [ChEBI] xref: Beilstein:1900391 {source="Beilstein"} xref: CAS:3129-90-6 {source="ChemIDplus"} xref: Gmelin:130289 {source="Gmelin"} is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:18022 ! thiocyanate relationship: is_tautomer_of CHEBI:29200 ! thiocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNS/c2-1-3/h2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRHBQAYDJPGGLF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.09138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.98297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N=C=S" xsd:string [Term] id: CHEBI:24937 name: jasmonates namespace: chebi_ontology def: "The jasmonates (JAs) are a group of plant hormones which help regulate plant growth and development." [] subset: 3_STAR xref: Wikipedia:Jasmonate is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:24941 name: juvenile hormone antagonists namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:24942 name: juvenile hormone mimic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:24960 name: ketoaldehyde namespace: chebi_ontology alt_id: CHEBI:6124 def: "Any compound that has an aldehydic and ketonic group in the same molecule." [] subset: 3_STAR synonym: "ketoaldehydes" RELATED [ChEBI] xref: KEGG:C01928 is_a: CHEBI:17087 ! ketone is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24961 name: ketoaldonate namespace: chebi_ontology subset: 3_STAR synonym: "ketoaldonate" EXACT [ChEBI] synonym: "ketoaldonates" RELATED [ChEBI] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:24963 name: ketoaldonic acid namespace: chebi_ontology def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." [] subset: 3_STAR synonym: "ketoaldonic acid" EXACT [ChEBI] synonym: "ketoaldonic acids" RELATED [ChEBI] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24973 name: ketohexose namespace: chebi_ontology def: "Any hexose containing a single ketone group." [] subset: 3_STAR synonym: "ketohexose" EXACT [ChEBI] synonym: "ketohexoses" RELATED [ChEBI] is_a: CHEBI:18133 ! hexose is_a: CHEBI:24978 ! ketose 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:24978 name: ketose namespace: chebi_ontology alt_id: CHEBI:6131 def: "Ketonic parent sugars (polyhydroxy ketones H[CH(OH)]nC(=O)[CH(OH)]mH) and their intramolecular hemiketals." [] subset: 3_STAR synonym: "ketose" EXACT [ChEBI] synonym: "ketoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide 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:24995 name: lactam namespace: chebi_ontology def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "lactam" EXACT [IUPAC] synonym: "lactams" EXACT IUPAC_NAME [IUPAC] synonym: "lactams" RELATED [ChEBI] synonym: "Laktam" RELATED [ChEBI] synonym: "Laktame" RELATED [ChEBI] is_a: CHEBI:23443 ! cyclic amide is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:24996 name: lactate namespace: chebi_ontology def: "A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "2-hydroxypropionate" RELATED [ChemIDplus] synonym: "b-lactate" RELATED [ChEBI] synonym: "beta-lactate" RELATED [ChEBI] synonym: "lactate" EXACT [UniProt] synonym: "MeCH(OH)CO2 anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587719 {source="Beilstein"} xref: CAS:113-21-3 {source="ChemIDplus"} xref: CAS:113-21-3 {source="NIST Chemistry WebBook"} xref: Gmelin:240074 {source="Gmelin"} xref: KEGG:C01432 xref: MetaCyc:Lactate is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28358 ! rac-lactic acid relationship: is_conjugate_base_of CHEBI:78320 ! 2-hydroxypropanoic 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/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-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 "CC(O)C([O-])=O" xsd:string [Term] id: CHEBI:25000 name: lactone namespace: chebi_ontology def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "Lacton" RELATED [ChEBI] synonym: "lactona" RELATED [IUPAC] synonym: "lactonas" RELATED [IUPAC] synonym: "lactone" EXACT IUPAC_NAME [IUPAC] synonym: "lactones" EXACT IUPAC_NAME [IUPAC] synonym: "Lakton" RELATED [ChEBI] synonym: "Laktone" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38104 ! oxacycle property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25016 name: lead atom namespace: chebi_ontology subset: 3_STAR synonym: "82Pb" RELATED [IUPAC] synonym: "Blei" RELATED [ChEBI] synonym: "lead" EXACT IUPAC_NAME [IUPAC] synonym: "lead" RELATED [ChEBI] synonym: "Pb" RELATED [IUPAC] synonym: "plomb" RELATED [ChEBI] synonym: "plomo" RELATED [ChEBI] synonym: "plumbum" RELATED [IUPAC] xref: KEGG:C06696 xref: WebElements:Pb is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WABPQHHGFIMREM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.20000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.97665" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Pb]" xsd:string [Term] id: CHEBI:25017 name: leucine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group." [] subset: 3_STAR synonym: "(+-)-Leucine" RELATED [ChemIDplus] synonym: "(RS)-Leucine" RELATED [ChemIDplus] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC] synonym: "DL-Leucine" RELATED [ChemIDplus] synonym: "Hleu" RELATED [IUPAC] synonym: "L" RELATED [ChEBI] synonym: "Leu" RELATED [ChEBI] synonym: "Leucin" RELATED [ChEBI] synonym: "leucine" EXACT IUPAC_NAME [IUPAC] synonym: "Leuzin" RELATED [ChEBI] xref: Beilstein:636005 {source="Beilstein"} xref: CAS:328-39-2 {source="ChemIDplus"} xref: CAS:328-39-2 {source="NIST Chemistry WebBook"} xref: Gmelin:50203 {source="Gmelin"} xref: KEGG:C16439 xref: LIPID_MAPS_instance:LMFA01100048 {source="LIPID MAPS"} xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:636005 {source="Reaxys"} xref: Wikipedia:Leucine is_a: CHEBI:22918 ! branched-chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30356 ! isobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:32628 ! leucinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(N)C(O)=O" xsd:string 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:25022 name: leucomycin namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:25036 name: lignan namespace: chebi_ontology alt_id: CHEBI:25035 def: "Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an \"e\"." [] subset: 3_STAR synonym: "lignan" EXACT [ChEBI] synonym: "lignans" RELATED [ChEBI] is_a: CHEBI:26004 ! phenylpropanoid [Term] id: CHEBI:25094 name: lysine namespace: chebi_ontology def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." [] subset: 3_STAR synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI] synonym: "K" RELATED [ChEBI] synonym: "LYS" RELATED [ChEBI] synonym: "Lysin" RELATED [ChEBI] synonym: "lysine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1616991 {source="Beilstein"} xref: CAS:70-54-2 {source="NIST Chemistry WebBook"} xref: CAS:70-54-2 {source="ChemIDplus"} xref: Gmelin:279284 {source="Gmelin"} xref: KEGG:C16440 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1616991 {source="Reaxys"} xref: Wikipedia:Lysine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: has_part CHEBI:50339 ! 4-aminobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:32564 ! lysinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.18764" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI:25105 name: macrolide antibiotic namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." [] subset: 3_STAR synonym: "macrolide antibiotics" RELATED [ChEBI] synonym: "Makrolidantibiotika" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25106 name: macrolide namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members derived from a polyketide." [] subset: 3_STAR synonym: "macrolide" EXACT [ChEBI] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC] synonym: "macrolides" RELATED [ChEBI] synonym: "Makrolid" RELATED [ChEBI] xref: Wikipedia:Macrolide is_a: CHEBI:26188 ! polyketide is_a: CHEBI:63944 ! macrocyclic lactone [Term] id: CHEBI:25107 name: magnesium atom namespace: chebi_ontology subset: 3_STAR synonym: "12Mg" RELATED [IUPAC] synonym: "magnesio" RELATED [ChEBI] synonym: "Magnesium" RELATED [ChEBI] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium" RELATED [ChEBI] synonym: "Mg" RELATED [IUPAC] synonym: "Mg" RELATED [UniProt] xref: CAS:7439-95-4 {source="ChemIDplus"} xref: DrugBank:DB01378 xref: Gmelin:16207 {source="Gmelin"} xref: KEGG:C00305 xref: WebElements:Mg is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYYHWMGAXLPEAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.30500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "23.98504" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mg]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25108 name: magnesium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "magnesium compounds" RELATED [ChEBI] synonym: "magnesium molecular entities" RELATED [ChEBI] synonym: "magnesium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:25107 ! magnesium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25154 name: manganese molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "manganese compounds" RELATED [ChEBI] synonym: "manganese molecular entities" RELATED [ChEBI] synonym: "manganese molecular entity" EXACT [ChEBI] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:18291 ! manganese atom [Term] id: CHEBI:25155 name: manganese cation namespace: chebi_ontology subset: 3_STAR synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC] synonym: "manganese cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35115 ! elemental manganese property_value: http://purl.obolibrary.org/obo/chebi/formula "Mn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.93805" xsd:string [Term] id: CHEBI:25189 name: 1,4-dimercaptobutane-2,3-diol namespace: chebi_ontology def: "A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group." [] subset: 3_STAR synonym: "1,4-dimercapto-2,3-butanediol" RELATED [ChemIDplus] synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus] synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8141671 {source="Beilstein"} xref: CAS:7634-42-6 {source="ChemIDplus"} is_a: CHEBI:13643 ! glycol is_a: CHEBI:22944 ! butanediols is_a: CHEBI:29256 ! thiol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHJLVAABSRFDPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.25300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.01222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CS)C(O)CS" xsd:string [Term] id: CHEBI:25195 name: mercury atom namespace: chebi_ontology subset: 3_STAR synonym: "80Hg" RELATED [IUPAC] synonym: "azogue" RELATED [ChEBI] synonym: "Hg" RELATED [IUPAC] synonym: "hydrargyrum" RELATED [IUPAC] synonym: "liquid silver" RELATED [ChemIDplus] synonym: "mercure" RELATED [ChemIDplus] synonym: "mercurio" RELATED [ChEBI] synonym: "mercury" EXACT IUPAC_NAME [IUPAC] synonym: "mercury" RELATED [ChEBI] synonym: "Quecksilber" RELATED [ChemIDplus] synonym: "quicksilver" RELATED [ChemIDplus] xref: CAS:7439-97-6 {source="ChemIDplus"} xref: WebElements:Hg is_a: CHEBI:33340 ! zinc group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSHDDOUJBYECFT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.59000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.97064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Hg]" xsd:string [Term] id: CHEBI:25196 name: mercury molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "mercury compounds" RELATED [ChEBI] synonym: "mercury molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:25195 ! mercury atom [Term] id: CHEBI:25197 name: mercury cation namespace: chebi_ontology subset: 3_STAR synonym: "mercury cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35113 ! elemental mercury [Term] id: CHEBI:25212 name: metabolite namespace: chebi_ontology alt_id: CHEBI:26619 alt_id: CHEBI:35220 def: "Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites." [] subset: 3_STAR synonym: "metabolite" EXACT IUPAC_NAME [IUPAC] synonym: "metabolites" RELATED [ChEBI] synonym: "primary metabolites" RELATED [ChEBI] synonym: "secondary metabolites" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:25213 name: metal cation namespace: chebi_ontology subset: 3_STAR synonym: "a metal cation" RELATED [UniProt] synonym: "metal cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:25218 name: methacrylate namespace: chebi_ontology def: "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid." [] subset: 3_STAR synonym: "2-methyl-2-propenoate" RELATED [ChemIDplus] synonym: "2-methyl-2-propenoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "methacrylate" EXACT [UM-BBD] synonym: "methacrylate anion" RELATED [ChEBI] synonym: "methacrylate(1-)" RELATED [ChEBI] xref: Beilstein:3587577 {source="Beilstein"} xref: CAS:18358-13-9 {source="ChemIDplus"} xref: Gmelin:324367 {source="Gmelin"} xref: Reaxys:3587577 {source="Reaxys"} xref: UM-BBD_compID:c0520 {source="UM-BBD"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:37080 ! acrylate relationship: is_conjugate_base_of CHEBI:25219 ! methacrylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CERQOIWHTDAKMF-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.08130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)C([O-])=O" xsd:string [Term] id: CHEBI:25219 name: methacrylic acid namespace: chebi_ontology def: "An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group." [] subset: 3_STAR synonym: "2-methyl-2-propenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "2-methylacrylic acid" RELATED [ChemIDplus] synonym: "2-methylenepropionic acid" RELATED [ChemIDplus] synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "2-Methylpropensaeure" RELATED [ChEBI] synonym: "alpha-methacrylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-methylacrylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "methacrylic acid" EXACT [ChemIDplus] synonym: "Methacrylsaeure" RELATED [ChEBI] synonym: "Methakrylsaeure" RELATED [ChEBI] synonym: "methylacrylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1719937 {source="ChemIDplus"} xref: CAS:79-41-4 {source="NIST Chemistry WebBook"} xref: CAS:79-41-4 {source="ChemIDplus"} xref: Gmelin:49631 {source="Gmelin"} xref: PMID:24227222 {source="Europe PMC"} xref: PMID:24398912 {source="Europe PMC"} xref: Reaxys:1719937 {source="Reaxys"} xref: Wikipedia:Methacrylic_acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: is_conjugate_acid_of CHEBI:25218 ! methacrylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CERQOIWHTDAKMF-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 "CC(=C)C(O)=O" xsd:string [Term] id: CHEBI:25222 name: methanediols namespace: chebi_ontology def: "A diol that is methane in which two of the hydrogens have been replaced by hydroxy groups respectively." [] subset: 3_STAR is_a: CHEBI:23824 ! diol [Term] id: CHEBI:25223 name: methanesulfonate ester namespace: chebi_ontology def: "An organosulfonic ester resulting from the formal condensation of methanesulfonic acid with the hydroxy group of an alcohol, phenol, heteroarenol, or enol." [] subset: 3_STAR synonym: "mesylate ester" RELATED [ChEBI] synonym: "mesylate esters" RELATED [ChEBI] synonym: "methanesulfonic acid esters" RELATED [ChEBI] is_a: CHEBI:48544 ! methanesulfonates is_a: CHEBI:83347 ! organosulfonic ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.099" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.98029" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(O*)(=O)=O" xsd:string [Term] id: CHEBI:25224 name: methanesulfonate namespace: chebi_ontology def: "A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid." [] subset: 3_STAR synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "methanesulfonate" EXACT [UniProt] synonym: "methylsulfonate" RELATED [UM-BBD] xref: MetaCyc:CPD-3746 xref: UM-BBD_compID:c0347 {source="UM-BBD"} is_a: CHEBI:62081 ! 1,1-diunsubstituted alkanesulfonate relationship: is_conjugate_base_of CHEBI:27376 ! methanesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFVFQIVMOAPDHO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.09872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.98084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS([O-])(=O)=O" xsd:string [Term] id: CHEBI:25235 name: monomethoxybenzene namespace: chebi_ontology def: "Compounds containing a benzene skeleton substituted with one methoxy group." [] subset: 3_STAR synonym: "monomethoxybenzenes" RELATED [ChEBI] is_a: CHEBI:51683 ! methoxybenzenes [Term] id: CHEBI:25236 name: methoxybenzoate namespace: chebi_ontology subset: 3_STAR synonym: "methoxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:25238 name: methoxybenzoic acid namespace: chebi_ontology def: "Any benzoic acid carrying one or more methoxy substituents." [] subset: 3_STAR synonym: "methoxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:51683 ! methoxybenzenes [Term] id: CHEBI:25248 name: methyl ester namespace: chebi_ontology def: "Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol." [] subset: 3_STAR synonym: "carboxylic acid methyl ester" RELATED [ChEBI] synonym: "carboxylic acid methyl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC([*])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25253 name: methyl halides namespace: chebi_ontology def: "A haloalkane that is methane in which one of the hydrogens is substituted by a halide atom." [] subset: 3_STAR xref: PMID:19378995 {source="Europe PMC"} is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:25255 name: methyl methanesulfonate namespace: chebi_ontology def: "A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol." [] subset: 3_STAR synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus] synonym: "CB1540" RELATED [ChEBI] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus] synonym: "Methyl mesylate" RELATED [ChemIDplus] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "MMS" RELATED [KEGG_COMPOUND] synonym: "MMS" RELATED [ChemIDplus] xref: CAS:66-27-3 {source="ChemIDplus"} xref: CAS:66-27-3 {source="KEGG COMPOUND"} xref: KEGG:C19181 xref: MetaCyc:CPD-7038 xref: PMID:11016630 {source="Europe PMC"} xref: PMID:14761437 {source="Europe PMC"} xref: PMID:16764919 {source="Europe PMC"} xref: PMID:21353429 {source="Europe PMC"} xref: PMID:21860482 {source="Europe PMC"} xref: PMID:22907509 {source="Europe PMC"} xref: PMID:23117069 {source="Europe PMC"} xref: PMID:23384783 {source="Europe PMC"} xref: PMID:23483329 {source="Europe PMC"} xref: Reaxys:1098586 {source="Reaxys"} xref: Wikipedia:Methyl_methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:68495 ! apoptosis inducer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBABOKRGFJTBAE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.13200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.00377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COS(C)(=O)=O" xsd:string [Term] id: CHEBI:25274 name: methylamines namespace: chebi_ontology subset: 3_STAR synonym: "methylated amines" RELATED [ChEBI] is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:25275 name: methylaniline namespace: chebi_ontology def: "A substituted aniline carrying one or more methyl groups at unspecified positions." [] subset: 3_STAR synonym: "methylanilines" RELATED [ChEBI] is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:25280 name: methylbenzoic acid namespace: chebi_ontology subset: 3_STAR synonym: "methylbenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids [Term] id: CHEBI:25322 name: methylmercury compound namespace: chebi_ontology def: "An alkylmercury compound in which the alkyl group specified is methyl." [] subset: 3_STAR synonym: "methylmercury compounds" RELATED [ChEBI] is_a: CDNO:0000012 ! trace element is_a: CHEBI:33255 ! alkylmercury compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:2533 name: alachlor namespace: chebi_ontology def: "An aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom." [] subset: 3_STAR synonym: "2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide" RELATED [ChemIDplus] synonym: "2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Alachlor" EXACT [KEGG_COMPOUND] synonym: "alachlor" EXACT [UniProt] synonym: "Alachlore" RELATED [ChemIDplus] synonym: "Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid" RELATED [ChemIDplus] xref: Beilstein:2944476 {source="Beilstein"} xref: CAS:15972-60-8 {source="ChemIDplus"} xref: CAS:15972-60-8 {source="NIST Chemistry WebBook"} xref: CAS:15972-60-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031766 xref: KEGG:C10928 xref: LINCS:LSM-19972 xref: Pesticides:alachlor {source="Alan Wood's Pesticides"} xref: PMID:11807927 {source="Europe PMC"} xref: PMID:23599414 {source="Europe PMC"} xref: PPDB:17 xref: Reaxys:2944476 {source="Reaxys"} is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:62733 ! aromatic amide relationship: has_functional_parent CHEBI:28884 ! N-phenylacetamide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H20ClNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XCSGPAVHZFQHGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "269.76700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "269.11826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCc1cccc(CC)c1N(COC)C(=O)CCl" xsd:string [Term] id: CHEBI:25340 name: methylpyridines namespace: chebi_ontology def: "Any member of the class of pyridines that carries at least one methyl substituent." [] subset: 3_STAR is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:25345 name: methyltetrahydrofolate namespace: chebi_ontology def: "A group of heterocyclic compounds based on the N-methylated 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units." [] subset: 3_STAR synonym: "methyltetrahydrofolates" RELATED [ChEBI] is_a: CHEBI:67016 ! tetrahydrofolate [Term] id: CHEBI:25348 name: methylxanthine namespace: chebi_ontology subset: 3_STAR synonym: "methylxanthines" RELATED [ChEBI] is_a: CHEBI:26385 ! purine alkaloid relationship: has_functional_parent CHEBI:15318 ! xanthine property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25354 name: mineralocorticoid namespace: chebi_ontology def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." [] subset: 3_STAR synonym: "mineralocorticoids" RELATED [ChEBI] is_a: CHEBI:36699 ! corticosteroid hormone [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor namespace: chebi_ontology subset: 3_STAR synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI] synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI] is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:25362 name: elemental molecule namespace: chebi_ontology def: "A molecule all atoms of which have the same atomic number." [] subset: 3_STAR synonym: "homoatomic molecule" RELATED [ChEBI] synonym: "homoatomic molecules" RELATED [ChEBI] is_a: CHEBI:25367 ! molecule is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:25367 name: molecule namespace: chebi_ontology def: "Any polyatomic entity that is an electrically neutral entity consisting of more than one atom." [] subset: 3_STAR synonym: "molecula" RELATED [IUPAC] synonym: "molecule" EXACT [IUPAC] synonym: "molecules" RELATED [IUPAC] synonym: "Molekuel" RELATED [ChEBI] synonym: "neutral molecular compounds" RELATED [IUPAC] is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25370 name: molybdenum molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "molybdenum compounds" RELATED [ChEBI] synonym: "molybdenum molecular entities" RELATED [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28685 ! molybdenum atom [Term] id: CHEBI:25375 name: monoamine molecular messenger namespace: chebi_ontology def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] subset: 3_STAR synonym: "monamines" RELATED [ChEBI] synonym: "monoamines" RELATED [ChEBI] is_a: CHEBI:63534 ! monoamine relationship: has_role CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25381 name: monoalkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "monoalkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:25384 name: monocarboxylic acid namespace: chebi_ontology def: "An oxoacid containing a single carboxy group." [] subset: 3_STAR synonym: "monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35757 ! monocarboxylic acid anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25388 name: monohydroxybenzoate namespace: chebi_ontology def: "A hydroxybenzoate carrying a single hydroxy substituent at unspecified position." [] subset: 3_STAR synonym: "monohydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:24675 ! hydroxybenzoate relationship: is_conjugate_base_of CHEBI:25389 ! monohydroxybenzoic acid [Term] id: CHEBI:25389 name: monohydroxybenzoic acid namespace: chebi_ontology def: "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring." [] subset: 3_STAR synonym: "monohydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:25388 ! monohydroxybenzoate [Term] id: CHEBI:25392 name: naphthols namespace: chebi_ontology def: "Any hydroxynaphthalene derivative that has a single hydroxy substituent." [] subset: 3_STAR is_a: CHEBI:24727 ! hydroxynaphthalene [Term] id: CHEBI:25399 name: cresol namespace: chebi_ontology def: "A hydroxytoluene that consists of toluene carrying a single hydroxy substituent at any position. A 'closed class'." [] subset: 3_STAR synonym: "acide cresylique" RELATED [ChEBI] synonym: "cresol" EXACT [ChEBI] synonym: "cresols" RELATED [ChemIDplus] synonym: "cresylic acid" RELATED [ChemIDplus] synonym: "hydroxymethylbenzene" RELATED [ChemIDplus] synonym: "hydroxytoluene" RELATED [ChEBI] synonym: "Hydroxytoluole" RELATED [ChemIDplus] synonym: "Kresol" RELATED [ChEBI] synonym: "Kresole" RELATED [ChemIDplus] synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "mixed cresols" RELATED [ChemIDplus] xref: CAS:1319-77-3 {source="ChemIDplus"} xref: Pesticides:cresol {source="Alan Wood's Pesticides"} xref: Wikipedia:Cresol is_a: CHEBI:24751 ! hydroxytoluene is_a: CHEBI:87034 ! aromatic fungicide 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/mass "108.138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.05751" xsd:string [Term] id: CHEBI:25408 name: monoterpene ketone namespace: chebi_ontology def: "A terpene ketone derived from a monoterpene." [] subset: 3_STAR synonym: "monoterpene ketones" RELATED [ChEBI] is_a: CHEBI:26872 ! terpene ketone [Term] id: CHEBI:25409 name: monoterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a monoterpene. The term includes compounds in which the C10 skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "monoterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0102 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35187 ! monoterpene [Term] id: CHEBI:25413 name: monounsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment." [] subset: 3_STAR synonym: "monounsaturated fatty acids" RELATED [ChEBI] synonym: "MUFA" RELATED [ChEBI] synonym: "MUFAs" RELATED [ChEBI] xref: PMID:10584045 {source="Europe PMC"} xref: PMID:12936956 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:82680 ! monounsaturated fatty acid anion 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:25414 name: monoatomic monocation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic monocations" RELATED [ChEBI] synonym: "monovalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*+]" xsd:string [Term] id: CHEBI:25418 name: morphinane alkaloid namespace: chebi_ontology def: "An isoquinoline alkaloid based on a morphinan skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "morphinane alkaloids" RELATED [ChEBI] is_a: CHEBI:24921 ! isoquinoline alkaloid [Term] id: CHEBI:25430 name: monoatomic polycation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic polycations" RELATED [ChEBI] synonym: "multivalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25434 name: bis(2-chloroethyl) sulfide namespace: chebi_ontology def: "An ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention." [] subset: 3_STAR synonym: "1,1'-thiobis(2-chloroethane)" RELATED [NIST_Chemistry_WebBook] synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC] synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" RELATED [IUPAC] synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus] synonym: "bis(2-chloroethyl) sulphide" RELATED [NIST_Chemistry_WebBook] synonym: "bis(2-chloroethyl)sulfane" RELATED [IUPAC] synonym: "Iprit" RELATED [KEGG_COMPOUND] synonym: "Lost" RELATED [NIST_Chemistry_WebBook] synonym: "Mustard gas" RELATED [KEGG_COMPOUND] synonym: "mustard gas" RELATED [ChemIDplus] synonym: "Senfgas" RELATED [NIST_Chemistry_WebBook] synonym: "sulfur mustard" RELATED [ChemIDplus] synonym: "Yperite" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1733595 {source="ChemIDplus"} xref: CAS:505-60-2 {source="ChemIDplus"} xref: CAS:505-60-2 {source="KEGG COMPOUND"} xref: CAS:505-60-2 {source="NIST Chemistry WebBook"} xref: Gmelin:324535 {source="Gmelin"} xref: KEGG:C19164 xref: PMID:15908294 {source="Europe PMC"} xref: PMID:19559099 {source="Europe PMC"} xref: PMID:23091586 {source="Europe PMC"} xref: PMID:24467472 {source="Europe PMC"} xref: PMID:24641121 {source="Europe PMC"} xref: PMID:24791566 {source="Europe PMC"} xref: PMID:24801489 {source="Europe PMC"} xref: Wikipedia:Sulfur_mustard is_a: CHEBI:23996 ! ethyl sulfide is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78592 ! vesicant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8Cl2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QKSKPIVNLNLAAV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.07772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.97238" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCSCCCl" xsd:string [Term] id: CHEBI:25435 name: mutagen namespace: chebi_ontology def: "An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution." [] subset: 3_STAR synonym: "mutagene" RELATED [ChEBI] synonym: "mutagenes" RELATED [ChEBI] synonym: "mutagenic agent" RELATED [ChEBI] synonym: "mutageno" RELATED [ChEBI] synonym: "mutagenos" RELATED [ChEBI] synonym: "mutagens" RELATED [ChEBI] xref: Wikipedia:Mutagen is_a: CHEBI:50902 ! genotoxin [Term] id: CHEBI:25442 name: mycotoxin namespace: chebi_ontology def: "Poisonous substance produced by fungi." [] subset: 3_STAR synonym: "fungal toxins" RELATED [ChEBI] synonym: "mycotoxins" RELATED [ChEBI] is_a: CHEBI:27026 ! toxin is_a: CHEBI:76946 ! fungal metabolite [Term] id: CHEBI:254496 name: 7,12-dimethyltetraphene namespace: chebi_ontology alt_id: CHEBI:59032 def: "A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke." [] subset: 3_STAR synonym: "1,4-Dimethyl-2,3-benzphenanthrene" RELATED [NIST_Chemistry_WebBook] synonym: "6,7-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus] synonym: "7,12-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus] synonym: "7,12-Dimethyl-1:2-benz(a)anthracene" RELATED [ChemIDplus] synonym: "7,12-Dimethylbenz(a)anthracene" RELATED [ChemIDplus] synonym: "7,12-Dimethylbenzanthracene" RELATED [ChemIDplus] synonym: "7,12-Dimethylbenzanthrancene" RELATED [ChemIDplus] synonym: "7,12-dimethylbenzo[a]anthracene" EXACT IUPAC_NAME [IUPAC] synonym: "7,12-dimethylbenzo[a]anthracene" RELATED [ChEBI] synonym: "7,12-DMBA" RELATED [NIST_Chemistry_WebBook] synonym: "9,10-Dimethyl-1,2-benzanthracene" RELATED [ChemIDplus] synonym: "9,10-Dimethyl-1,2-benzanthrazen" RELATED [ChemIDplus] synonym: "9,10-Dimethylbenz(a)anthracene" RELATED [NIST_Chemistry_WebBook] synonym: "DMBA" RELATED [ChEBI] synonym: "DMBA" RELATED [KEGG_COMPOUND] xref: Beilstein:1912135 {source="Beilstein"} xref: CAS:57-97-6 {source="ChemIDplus"} xref: CAS:57-97-6 {source="NIST Chemistry WebBook"} xref: CAS:57-97-6 {source="KEGG COMPOUND"} xref: Gmelin:263937 {source="Gmelin"} xref: KEGG:C19488 xref: LINCS:LSM-37159 xref: PMID:11488430 {source="Europe PMC"} xref: PMID:12839762 {source="Europe PMC"} xref: PMID:16020197 {source="Europe PMC"} xref: PMID:18992763 {source="Europe PMC"} xref: PMID:7561049 {source="Europe PMC"} is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:51067 ! tetraphenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ARSRBNBHOADGJU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.34100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c2ccccc2c(C)c2c1ccc1ccccc21" xsd:string [Term] id: CHEBI:25477 name: naphthalenes namespace: chebi_ontology def: "Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:25481 name: naphthoquinone namespace: chebi_ontology def: "A polycyclic aromatic ketone metabolite of naphthalene." [] subset: 3_STAR synonym: "naphthoquinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone is_a: CHEBI:72544 ! flavonoids 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:2549 name: albuterol namespace: chebi_ontology def: "A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD)." [] subset: 3_STAR synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "Albuterol" EXACT [KEGG_DRUG] synonym: "Proventil" RELATED [KEGG_DRUG] synonym: "Salbutamol" RELATED [ChemIDplus] xref: CAS:18559-94-9 {source="KEGG DRUG"} xref: CAS:18559-94-9 {source="ChemIDplus"} xref: Drug_Central:105 {source="DrugCentral"} xref: DrugBank:DB01001 xref: HMDB:HMDB0001937 xref: KEGG:D02147 xref: LINCS:LSM-5178 xref: PMID:8267204 {source="Europe PMC"} xref: PMID:9847435 {source="Europe PMC"} xref: Reaxys:2213614 {source="Reaxys"} xref: Wikipedia:Albuterol is_a: CHEBI:25990 ! phenylethanolamines is_a: CHEBI:33853 ! phenols is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 ! bronchodilator agent 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 "C13H21NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NDAUXUAQIAJITI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.31070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.15214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" xsd:string [Term] id: CHEBI:25491 name: nematicide namespace: chebi_ontology def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] subset: 3_STAR synonym: "nematicides" RELATED [ChEBI] synonym: "nematocide" RELATED [ChEBI] synonym: "nematocides" RELATED [ChEBI] xref: Wikipedia:Nematicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25495 name: neohesperidoside namespace: chebi_ontology def: "A glycoside containing alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue as the sugar unit." [] subset: 3_STAR synonym: "neohesperidoside" EXACT [ChEBI] synonym: "neohesperidosides" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside is_a: CHEBI:63353 ! disaccharide derivative relationship: has_functional_parent CHEBI:73992 ! alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose [Term] id: CHEBI:25512 name: neurotransmitter namespace: chebi_ontology def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] subset: 3_STAR synonym: "neurotransmitters" RELATED [ChEBI] xref: Wikipedia:Neurotransmitter is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25516 name: nickel cation namespace: chebi_ontology subset: 3_STAR synonym: "Ni cation" RELATED [UniProt] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC] synonym: "nickel cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:60248 ! nickel ion relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Ni" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.93534" xsd:string [Term] id: CHEBI:25529 name: pyridinecarboxamide namespace: chebi_ontology def: "A member of the class of pyridines that is a substituted pyridine in which at least one of the substituents is a carboxamide or N-substituted caraboxamide group." [] subset: 3_STAR synonym: "pyridinecarboxamides" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:25540 name: neonicotinoid insectide namespace: chebi_ontology alt_id: CHEBI:25498 def: "A class of neuro-active insecticides that act at the nicotinic acetylcholine receptor." [] subset: 3_STAR synonym: "neonicotinoid insectides" RELATED [ChEBI] synonym: "nicotinoid insectide" RELATED [ChEBI] synonym: "nicotinoid insectides" RELATED [ChEBI] xref: Wikipedia:Neonicotinoid is_a: CHEBI:24852 ! insecticide is_a: CHEBI:47958 ! nicotinic acetylcholine receptor agonist is_a: CHEBI:50910 ! neurotoxin [Term] id: CHEBI:25543 name: nitramine namespace: chebi_ontology def: "Amines substituted at N with a nitro group (a contracted form of N-nitroamines); they are thus amides of nitric acid, and the class is composed of nitramide, O2NNH2, and its derivatives formed by substitution." [] subset: 3_STAR synonym: "N-nitroamines" RELATED [IUPAC] synonym: "nitramines" EXACT IUPAC_NAME [IUPAC] synonym: "nitramines" RELATED [ChEBI] is_a: CHEBI:38780 ! N-nitro compound [Term] id: CHEBI:25548 name: nitrilotriacetate(3-) namespace: chebi_ontology def: "A tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid." [] subset: 3_STAR synonym: "2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC] synonym: "nitrilotriacetate" RELATED [UM-BBD] synonym: "nitrilotriacetate" RELATED [UniProt] synonym: "nitrilotriacetic acid ion(3-)" RELATED [ChemIDplus] synonym: "nta(3-)" RELATED [IUPAC] xref: Beilstein:3550639 {source="Beilstein"} xref: CAS:28528-44-1 {source="ChemIDplus"} xref: Gmelin:50722 {source="Gmelin"} xref: UM-BBD_compID:c0557 {source="UM-BBD"} is_a: CHEBI:27092 ! tricarboxylic acid trianion is_a: CHEBI:39054 ! NTA relationship: is_conjugate_base_of CHEBI:39056 ! nitrilotriacetate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MGFYIUFZLHCRTH-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "188.11498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.02116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CN(CC([O-])=O)CC([O-])=O" xsd:string [Term] id: CHEBI:25549 name: nitrites is_a: CHEBI:51143 ! nitrogen molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:2555 name: aldicarb namespace: chebi_ontology def: "The oxime carbamate resulting from the addition of 2-methyl-2-(methylsulfanyl)propanaldoxime to methyl isocyanate. A member of the class of oxime carbamate insecticides, aldicarb is a mixture of E and Z isomers; it is not known which isomer is more active." [] subset: 3_STAR synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" RELATED [ChemIDplus] synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" RELATED [ChemIDplus] synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [ChemIDplus] synonym: "2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim" RELATED [COMe] synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC] synonym: "Aldicarb" EXACT [KEGG_COMPOUND] synonym: "aldicarb" EXACT [UniProt] synonym: "aldicarbe" RELATED [ChemIDplus] xref: Beilstein:2046931 {source="Beilstein"} xref: CAS:116-06-3 {source="NIST Chemistry WebBook"} xref: CAS:116-06-3 {source="ChemIDplus"} xref: CAS:116-06-3 {source="KEGG COMPOUND"} xref: KEGG:C11015 xref: LINCS:LSM-20978 xref: Patent:US3217037 xref: PPDB:19 is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:59059 ! methyl isocyanate relationship: has_functional_parent CHEBI:60330 ! 2-methyl-2-(methylsulfanyl)propanal oxime relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGLZXHRNAYXIBU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.26300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.07760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=NOC(=O)NC)C(C)(C)SC" xsd:string [Term] id: CHEBI:25550 name: nitroaniline namespace: chebi_ontology def: "A substituted aniline that carries one or more nitro groups." [] subset: 3_STAR synonym: "nitroanilines" RELATED [ChEBI] is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:48975 ! substituted aniline [Term] id: CHEBI:25555 name: nitrogen atom namespace: chebi_ontology subset: 3_STAR synonym: "7N" RELATED [IUPAC] synonym: "azote" RELATED [IUPAC] synonym: "N" RELATED [IUPAC] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen" RELATED [ChEBI] synonym: "nitrogeno" RELATED [ChEBI] synonym: "Stickstoff" RELATED [ChEBI] xref: WebElements:N is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI] is_a: CHEBI:24531 ! heterocyclic antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25560 name: nitroglycerol namespace: chebi_ontology def: "A nitrate ester that is glycerol in which nitro group(s) replace the hydrogen(s) attached to one or more of the hydroxy groups." [] subset: 3_STAR synonym: "nitroglycerols" RELATED [ChEBI] is_a: CHEBI:51080 ! nitrate ester relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:25562 name: nitrophenol namespace: chebi_ontology def: "Any member of the class of phenols or substituted phenols carrying at least 1 nitro group." [] subset: 3_STAR synonym: "nitrophenols" RELATED [ChEBI] is_a: CHEBI:33853 ! phenols is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:25566 name: nitrotoluene namespace: chebi_ontology def: "Any member of the class of toluenes bearing one or more nitro substituents on the benzene ring." [] subset: 3_STAR is_a: CHEBI:27024 ! toluenes is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:25567 name: nitrous acid namespace: chebi_ontology subset: 3_STAR synonym: "[NO(OH)]" RELATED [IUPAC] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC] synonym: "HNO2" RELATED [IUPAC] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrosyl hydroxide" RELATED [NIST_Chemistry_WebBook] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7782-77-6 {source="ChemIDplus"} xref: CAS:7782-77-6 {source="NIST Chemistry WebBook"} xref: Gmelin:983 {source="Gmelin"} xref: KEGG:C00088 xref: PDBeChem:NO2 is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:16301 ! nitrite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HNO2/c2-1-3/h(H,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOVCWXUNBOPUCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.00073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]ON=O" xsd:string [Term] id: CHEBI:25585 name: nonmetal atom namespace: chebi_ontology subset: 3_STAR synonym: "Nichtmetall" RELATED [ChEBI] synonym: "Nichtmetalle" RELATED [ChEBI] synonym: "no metal" RELATED [ChEBI] synonym: "no metales" RELATED [ChEBI] synonym: "non-metal" RELATED [ChEBI] synonym: "non-metaux" RELATED [ChEBI] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC] synonym: "nonmetal" RELATED [ChEBI] synonym: "nonmetals" RELATED [ChEBI] is_a: CHEBI:33250 ! atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25605 name: nucleoside antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25608 name: nucleoside phosphate namespace: chebi_ontology def: "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates." [] subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside phosphates" RELATED [ChEBI] xref: KEGG:C01329 is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_functional_parent CHEBI:33838 ! nucleoside [Term] id: CHEBI:25626 name: octadecadienoate namespace: chebi_ontology def: "A long-chain, unsaturated fatty acid anion formed by deprotonation of the carboxy group of any octadecadienoic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:131860 ! octadecanoid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:25627 ! octadecadienoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H31O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "279.4393" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.23241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:25627 name: octadecadienoic acid namespace: chebi_ontology def: "Any straight-chain, C18 polyunsaturated fatty acid having two C=C double bonds." [] subset: 3_STAR synonym: "18:2" RELATED [ChEBI] synonym: "C18:2" RELATED [ChEBI] synonym: "FA (18:2)" RELATED [ChEBI] synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:26764-25-0 {source="ChemIDplus"} xref: PMID:6794350 {source="Europe PMC"} is_a: CHEBI:140949 ! fatty acid 18:2 is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:36326 ! octadecanoid is_a: CHEBI:53339 ! olefinic fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid relationship: is_conjugate_acid_of CHEBI:25626 ! octadecadienoate 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 "280.446" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.24023" xsd:string [Term] id: CHEBI:25634 name: octadecenoic acid namespace: chebi_ontology def: "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain." [] subset: 3_STAR synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC] xref: PMID:18832207 {source="Europe PMC"} xref: PMID:19106329 {source="Europe PMC"} xref: PMID:7276754 {source="Europe PMC"} is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:53339 ! olefinic fatty acid relationship: is_conjugate_acid_of CHEBI:78049 ! octadecenoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.462" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string [Term] id: CHEBI:2564 name: aldrin namespace: chebi_ontology def: "An organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with norbornadiene. A proinsecticide (by epoxidation of the non-chlorinated double bond to give dieldrin), it was widely used as an insecticide before being banned in the 1970s as a persistent organic pollutant." [] subset: 3_STAR synonym: "(1alpha,4alpha,4abeta,5alpha,8alpha,8abeta)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus] synonym: "(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-endo-1,4-exo-5,8-dimethanonaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-exo-1,4-endo-5,8-dimethanonaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "aldrine" RELATED [ChemIDplus] synonym: "Compound 118" RELATED [ChemIDplus] synonym: "HHDN" RELATED [ChemIDplus] xref: CAS:309-00-2 {source="Alan Wood's Pesticides"} xref: CAS:309-00-2 {source="ChemIDplus"} xref: CAS:309-00-2 {source="NIST Chemistry WebBook"} xref: CAS:309-00-2 {source="KEGG COMPOUND"} xref: KEGG:C07552 xref: Patent:US2635977 xref: Patent:US2911447 xref: Pesticides:aldrin {source="Alan Wood's Pesticides"} xref: PMID:18427830 {source="Europe PMC"} xref: PMID:21724225 {source="Europe PMC"} xref: PMID:26449612 {source="Europe PMC"} xref: PMID:28101603 {source="Europe PMC"} xref: PMID:28393264 {source="Europe PMC"} xref: PPDB:21 xref: Reaxys:2336652 {source="Reaxys"} xref: Wikipedia:Aldrin is_a: CHEBI:25705 ! organochlorine insecticide relationship: has_role CHEBI:136644 ! proinsecticide 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 "C12H8Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QBYJBZPUGVGKQQ-SJJAEHHWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "364.91000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "361.87572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl" xsd:string [Term] id: CHEBI:25646 name: octanoate namespace: chebi_ontology def: "A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis." [] subset: 3_STAR synonym: "1-heptanecarboxylate" RELATED [ChEBI] synonym: "caprilate" RELATED [ChEBI] synonym: "caprylate" RELATED [ChEBI] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI] synonym: "n-caprylate" RELATED [ChEBI] synonym: "n-octanoate" RELATED [ChEBI] synonym: "n-octoate" RELATED [ChEBI] synonym: "n-octylate" RELATED [ChEBI] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC] synonym: "octanoate" EXACT [ChemIDplus] synonym: "octanoate" EXACT [UniProt] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "octylate" RELATED [ChEBI] xref: Beilstein:3588079 {source="Beilstein"} xref: CAS:74-81-7 {source="ChemIDplus"} xref: Gmelin:329219 {source="Gmelin"} xref: PMID:11983812 {source="Europe PMC"} xref: Reaxys:3588079 {source="Reaxys"} xref: UM-BBD_compID:c0047 {source="UM-BBD"} is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78117 ! fatty acid anion 8:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28837 ! octanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWZKQHOCKIZLMA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.10775" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCC)C(=O)[O-]" xsd:string [Term] id: CHEBI:2567 name: alendronic acid namespace: chebi_ontology def: "A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups." [] subset: 3_STAR synonym: "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC] synonym: "(4-Amino-1-hydroxybutylidene)bisphosphonic acid" RELATED [KEGG_COMPOUND] synonym: "acide alendronique" RELATED INN [ChemIDplus] synonym: "acido alendronico" RELATED INN [ChemIDplus] synonym: "acidum alendronicum" RELATED INN [ChemIDplus] synonym: "Alendronate" RELATED [KEGG_COMPOUND] synonym: "Alendronic acid" EXACT [KEGG_COMPOUND] synonym: "alendronic acid" RELATED INN [ChemIDplus] xref: Beilstein:2275403 {source="Beilstein"} xref: CAS:66376-36-1 {source="ChemIDplus"} xref: Drug_Central:112 {source="DrugCentral"} xref: DrugBank:DB00630 xref: HMDB:HMDB0001915 xref: KEGG:C07752 xref: KEGG:D07119 xref: LINCS:LSM-5831 xref: MetaCyc:ALENDRONATE xref: Patent:BE903519 xref: Patent:US4705651 xref: PDBeChem:AHD xref: PMID:12657258 {source="ChEMBL"} xref: PMID:16626694 {source="Europe PMC"} xref: PMID:19630066 {source="Europe PMC"} xref: PMID:24676887 {source="Europe PMC"} xref: PMID:25315260 {source="Europe PMC"} xref: PMID:25442070 {source="Europe PMC"} xref: PMID:25445446 {source="Europe PMC"} xref: PMID:25461393 {source="Europe PMC"} xref: PMID:25577217 {source="Europe PMC"} xref: PMID:25592133 {source="Europe PMC"} xref: PMID:25595570 {source="Europe PMC"} xref: PMID:25603732 {source="Europe PMC"} xref: PMID:25619515 {source="Europe PMC"} xref: PMID:25636638 {source="Europe PMC"} xref: PMID:25639838 {source="Europe PMC"} xref: Reaxys:2275403 {source="Reaxys"} xref: Wikipedia:Alendronic_acid is_a: CHEBI:50994 ! primary amino compound is_a: CHEBI:77383 ! 1,1-bis(phosphonic acid) relationship: has_role CHEBI:50643 ! EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor relationship: has_role CHEBI:50646 ! bone density conservation agent relationship: is_conjugate_acid_of CHEBI:50647 ! alendronate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H13NO7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGSPWJRAVKPPFI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.09600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.01673" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(O)(P(O)(O)=O)P(O)(O)=O" xsd:string [Term] id: CHEBI:25676 name: oligopeptide namespace: chebi_ontology alt_id: CHEBI:7755 def: "A peptide containing a relatively small number of amino acids." [] subset: 3_STAR synonym: "Oligopeptid" RELATED [ChEBI] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC] synonym: "oligopeptido" RELATED [ChEBI] xref: Wikipedia:Oligopeptide is_a: CHEBI:16670 ! peptide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25681 name: omega-3 fatty acid name: ω−3 fatty acid namespace: chebi_ontology def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the omega-3 position, i.e., the third bond from the methyl end of the fatty acid." [] subset: 3_STAR synonym: "n-3 fatty acid" RELATED [] synonym: "n-3 fatty acids" RELATED [] synonym: "omega-3 fatty acid" EXACT [] synonym: "omega-3 fatty acids" RELATED [] synonym: "omega-3-fatty acid" EXACT [] xref: PMID:15129302 xref: PMID:15253883 xref: PMID:15555528 xref: PMID:16741195 xref: PMID:19154523 xref: PMID:19439966 xref: PMID:21975796 xref: PMID:23643471 xref: PMID:24012777 xref: PMID:24122252 xref: PMID:24128563 xref: PMID:24172034 xref: PMID:24211484 xref: PMID:24240437 xref: PMID:24246761 xref: PMID:24281905 xref: PMID:24397938 xref: PMID:24401220 xref: PMID:24418228 xref: Wikipedia:Omega-3_fatty_acid is_a: CHEBI:59549 ! essential fatty acid 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:25693 name: organic heteromonocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heteromonocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33670 ! heteromonocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25696 name: organic anion namespace: chebi_ontology def: "Any organic ion with a net negative charge." [] subset: 3_STAR synonym: "organic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:25699 ! organic ion [Term] id: CHEBI:25697 name: organic cation namespace: chebi_ontology def: "Any organic ion with a net positive charge." [] subset: 3_STAR synonym: "organic cations" RELATED [ChEBI] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36916 ! cation property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25698 name: ether namespace: chebi_ontology def: "An organooxygen compound with formula ROR, where R is not hydrogen." [] subset: 3_STAR synonym: "ether" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]O[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25699 name: organic ion namespace: chebi_ontology subset: 3_STAR synonym: "organic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25701 name: organic oxide namespace: chebi_ontology def: "An oxide in which the oxygen atom is bonded to a carbon atom." [] subset: 3_STAR synonym: "organic oxides" RELATED [ChEBI] is_a: CHEBI:25741 ! oxide is_a: CHEBI:72695 ! organic molecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25703 name: organic phosphate namespace: chebi_ontology subset: 3_STAR synonym: "organic phosphate" EXACT [ChEBI] synonym: "organic phosphate ester" RELATED [ChEBI] synonym: "organic phosphate esters" RELATED [ChEBI] synonym: "organic phosphates" RELATED [ChEBI] synonym: "organophosphate ester" RELATED [ChEBI] synonym: "organophosphate esters" RELATED [ChEBI] xref: Wikipedia:Organophosphate is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:25704 name: organic sulfate namespace: chebi_ontology def: "Compounds of the general formula SO3HOR where R is an organyl group" [] subset: 3_STAR synonym: "organic sulfates" RELATED [ChEBI] is_a: CDNO:0000021 ! dietary sulfur is_a: CHEBI:26820 ! sulfates relationship: is_conjugate_acid_of CHEBI:58958 ! organosulfate oxoanion 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:25705 name: organochlorine insecticide namespace: chebi_ontology def: "Any organochlorine pesticide that has been used as an insecticide." [] subset: 3_STAR synonym: "chlororganische Insektizide" RELATED [ChEBI] synonym: "organochloride insecticide" RELATED [ChEBI] synonym: "organochloride insecticides" RELATED [ChEBI] synonym: "organochlorine insecticides" RELATED [ChEBI] synonym: "Organochlorinsektizid" RELATED [ChEBI] is_a: CHEBI:38656 ! organochlorine pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:25706 name: organomercury compound namespace: chebi_ontology def: "A compound containing at least one carbon-mercury bond." [] subset: 3_STAR synonym: "organomercury compounds" RELATED [ChEBI] is_a: CHEBI:25196 ! mercury molecular entity is_a: CHEBI:25707 ! organometallic compound [Term] id: CHEBI:25707 name: organometallic compound namespace: chebi_ontology def: "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group." [] subset: 3_STAR synonym: "metalloorganic compounds" RELATED [ChEBI] synonym: "metalloorganics" RELATED [ChEBI] synonym: "metalorganic compounds" RELATED [ChEBI] synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "organometallics" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25708 name: organophosphate insecticide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphate insecticides" RELATED [ChEBI] is_a: CHEBI:25711 ! organophosphorus insecticide [Term] id: CHEBI:2571 name: aliphatic alcohol namespace: chebi_ontology def: "An alcohol derived from an aliphatic compound." [] subset: 3_STAR synonym: "Aliphatic alcohol" EXACT [KEGG_COMPOUND] synonym: "aliphatic alcohols" RELATED [ChEBI] synonym: "an aliphatic alcohol" RELATED [UniProt] xref: KEGG:C02525 is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O*" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25710 name: organophosphorus compound namespace: chebi_ontology def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] subset: 3_STAR synonym: "organophosphorus compound" EXACT [ChEBI] synonym: "organophosphorus compounds" RELATED [ChEBI] xref: Wikipedia:Organophosphorus_compound is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33285 ! heteroorganic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25711 name: organophosphorus insecticide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphorus insecticides" RELATED [ChEBI] is_a: CHEBI:39093 ! organophosphorus pesticide relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:25713 name: organosilicon compound namespace: chebi_ontology def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." [] subset: 3_STAR synonym: "organosilicon compound" EXACT [ChEBI] synonym: "organosilicon compounds" RELATED [ChEBI] synonym: "silicoorganic compounds" RELATED [ChEBI] is_a: CHEBI:26677 ! silicon molecular entity is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25715 name: organothiophosphate insecticide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphorothioate insecticide" RELATED [ChEBI] synonym: "organothiophosphate insecticides" RELATED [ChEBI] is_a: CHEBI:25711 ! organophosphorus insecticide [Term] id: CHEBI:25716 name: organothiophosphorus compound namespace: chebi_ontology def: "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond." [] subset: 3_STAR synonym: "organothiophosphorus compounds" RELATED [ChEBI] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:25717 name: organotin compound namespace: chebi_ontology subset: 3_STAR synonym: "organotin compounds" RELATED [ChEBI] synonym: "stannanes" RELATED [ChEBI] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:27008 ! tin molecular entity [Term] id: CHEBI:25728 name: osmolyte namespace: chebi_ontology def: "A solute used by a cell under water stress to maintain cell volume." [] subset: 3_STAR synonym: "osmolytes" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25741 name: oxide namespace: chebi_ontology def: "An oxide is a chemical compound of oxygen with other chemical elements." [] subset: 3_STAR synonym: "oxide" EXACT [ChEBI] synonym: "oxides" RELATED [ChEBI] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25750 name: oxime namespace: chebi_ontology def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] subset: 3_STAR synonym: "oxime" EXACT [IUPAC] synonym: "oximes" EXACT IUPAC_NAME [IUPAC] synonym: "oximes" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:51143 ! nitrogen molecular entity relationship: is_conjugate_acid_of CHEBI:142513 ! oxime anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.02470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O\\N=C(\\[*])[*]" xsd:string [Term] id: CHEBI:25754 name: oxo carboxylic acid namespace: chebi_ontology def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] subset: 3_STAR synonym: "oxo acids" RELATED [IUPAC] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "oxo carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35903 ! oxo carboxylic acid anion [Term] id: CHEBI:2580 name: unsaturated fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety." [] subset: 3_STAR is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:27208 ! unsaturated fatty acid [Term] id: CHEBI:25805 name: oxygen atom namespace: chebi_ontology subset: 3_STAR synonym: "8O" RELATED [IUPAC] synonym: "O" RELATED [IUPAC] synonym: "oxigeno" RELATED [ChEBI] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC] synonym: "oxygen" RELATED [ChEBI] synonym: "oxygene" RELATED [ChEBI] synonym: "Sauerstoff" RELATED [ChEBI] xref: KEGG:C00007 xref: WebElements:O is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QVGXLLKOCUKJST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O]" xsd:string [Term] id: CHEBI:25806 name: oxygen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "oxygen molecular entities" RELATED [ChEBI] synonym: "oxygen molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:25805 ! oxygen atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25810 name: oxopurine namespace: chebi_ontology subset: 3_STAR synonym: "oxopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:25812 name: ozone is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33265 ! triatomic oxygen [Term] id: CHEBI:25830 name: p-quinones namespace: chebi_ontology def: "A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring." [] subset: 3_STAR synonym: "p-quinone" RELATED [ChEBI] synonym: "para-quinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25835 name: hexadecanoate ester def: "A fatty acid ester obtained by condensation of the carboxy group of palmitic acid with a hydroxy group of an alcohol or phenol." [] is_a: CHEBI:35748 ! fatty acid ester property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25848 name: pantothenic acids namespace: chebi_ontology def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." [] subset: 3_STAR is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:27314 ! water-soluble vitamin (role) [Term] id: CHEBI:25892 name: pentanone namespace: chebi_ontology def: "Any ketone that is pentane substituted by an oxo group at unspecified position." [] subset: 3_STAR synonym: "pentanones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:25900 name: aldopentose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aldopentose phosphate" EXACT [ChEBI] synonym: "aldopentose phosphates" RELATED [ChEBI] is_a: CHEBI:35131 ! aldose phosphate is_a: CHEBI:84055 ! pentose phosphate [Term] id: CHEBI:25901 name: pentose namespace: chebi_ontology def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." [] subset: 3_STAR synonym: "pentose" EXACT [ChEBI] synonym: "pentoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25903 name: peptide antibiotic namespace: chebi_ontology def: "A chemically diverse class of peptides that exhibit antimicrobial properties." [] subset: 3_STAR synonym: "peptide antibiotics" RELATED [ChEBI] xref: MetaCyc:Peptide-Antibiotics xref: PMID:33398258 {source="Europe PMC"} is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25905 name: peptide hormone namespace: chebi_ontology def: "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine." [] subset: 3_STAR synonym: "peptide hormones" RELATED [ChEBI] synonym: "polypeptide hormone" RELATED [ChEBI] is_a: CHEBI:16670 ! peptide relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:25940 name: peroxides namespace: chebi_ontology def: "Compounds of structure ROOR'." [] subset: 3_STAR synonym: "a peroxide" RELATED [UniProt] is_a: CHEBI:25741 ! oxide relationship: has_part CHEBI:29369 ! peroxy group relationship: has_role CHEBI:63248 ! oxidising agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OO[*]" xsd:string [Term] id: CHEBI:25943 name: pesticide synergist namespace: chebi_ontology def: "A substance that increases the efficacy of a pesticide." [] subset: 3_STAR synonym: "pesticide synergists" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25944 name: pesticide namespace: chebi_ontology def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] subset: 3_STAR synonym: "pesticide" EXACT IUPAC_NAME [IUPAC] synonym: "pesticides" RELATED [ChEBI] synonym: "Pestizid" RELATED [ChEBI] synonym: "Pestizide" RELATED [ChEBI] xref: Wikipedia:Pesticide is_a: CHEBI:33232 ! application [Term] id: CHEBI:25961 name: phenanthrenes namespace: chebi_ontology def: "Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_role CHEBI:35703 ! xenobiotic [Term] id: CHEBI:25978 name: phenylacetic acids namespace: chebi_ontology def: "Any monocarboxylic acid that is phenylacetic acid or its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:25985 name: phenylalanine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of phenylalanine by a heteroatom. The definition normally excludes peptides containing phenylalanine residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:28044 ! phenylalanine [Term] id: CHEBI:25990 name: phenylethanolamines namespace: chebi_ontology def: "An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent." [] subset: 3_STAR is_a: CHEBI:23981 ! ethanolamines [Term] id: CHEBI:25996 name: phenylhydrazines namespace: chebi_ontology def: "Any member of the class of hydrazines carrying a phenyl substituent." [] subset: 3_STAR is_a: CHEBI:24631 ! hydrazines [Term] id: CHEBI:26004 name: phenylpropanoid namespace: chebi_ontology def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." [] subset: 3_STAR synonym: "phenylpropanoids" RELATED [ChEBI] xref: Wikipedia:Phenylpropanoid is_a: CHEBI:26848 ! tannin property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26013 name: pheromone namespace: chebi_ontology def: "A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour." [] subset: 3_STAR synonym: "ectohormone" RELATED [IUPAC] synonym: "feromone" RELATED [IUPAC] synonym: "pheromone" EXACT IUPAC_NAME [IUPAC] synonym: "pheromones" RELATED [ChEBI] xref: PMID:23988175 {source="Europe PMC"} xref: Wikipedia:Pheromone is_a: CHEBI:26645 ! semiochemical [Term] id: CHEBI:26020 name: phosphate namespace: chebi_ontology def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] subset: 3_STAR synonym: "phosphates" EXACT IUPAC_NAME [IUPAC] synonym: "phosphates" RELATED [ChEBI] is_a: CHEBI:26079 ! phosphoric acid derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26043 name: phosphinic ester namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26045 name: phosphite ion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:26066 name: phosphonate namespace: chebi_ontology subset: 3_STAR synonym: "phosphonates" RELATED [ChEBI] is_a: CHEBI:37588 ! phosphonic acid derivative [Term] id: CHEBI:26069 name: phosphonic acids namespace: chebi_ontology def: "HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives." [] subset: 3_STAR synonym: "phosphonic acids" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:26078 name: phosphoric acid namespace: chebi_ontology def: "A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom." [] comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, antioxidant synergist, sequestrant. subset: 3_STAR synonym: "[PO(OH)3]" RELATED [IUPAC] synonym: "acide phosphorique" RELATED [ChEBI] synonym: "acidum phosphoricum" RELATED [ChEBI] synonym: "H3PO4" RELATED [IUPAC] synonym: "Orthophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "orthophosphoric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphoric acid" EXACT [KEGG_COMPOUND] synonym: "phosphoric acid" EXACT [IUPAC] synonym: "Phosphorsaeure" RELATED [ChEBI] synonym: "Phosphorsaeureloesungen" RELATED [ChEBI] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1921286 {source="Beilstein"} xref: CAS:7664-38-2 {source="NIST Chemistry WebBook"} xref: CAS:7664-38-2 {source="KEGG COMPOUND"} xref: CAS:7664-38-2 {source="ChemIDplus"} xref: Codex:\:338 xref: Drug_Central:4478 {source="DrugCentral"} xref: Europe:\:338 xref: Gmelin:2000 {source="Gmelin"} xref: HMDB:HMDB0002142 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3186 xref: KEGG:C00009 xref: KEGG:D05467 xref: KNApSAcK:C00007408 xref: PMID:11455380 {source="Europe PMC"} xref: PMID:15630224 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17518491 {source="Europe PMC"} xref: PMID:22282755 {source="Europe PMC"} xref: PMID:22333268 {source="Europe PMC"} xref: PMID:22381614 {source="Europe PMC"} xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CDNO:0000018 ! dietary phosphorus is_a: CHEBI:59698 ! phosphoric acids is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:39745 ! dihydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.99520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.97690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP(=O)(O[H])O[H]" xsd:string property_value: IAO:0000118 "phosphoric 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:26079 name: phosphoric acid derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:26078 ! phosphoric acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26082 name: phosphorus molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus molecular entities" RELATED [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:28659 ! phosphorus atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26087 name: photosynthetic electron-transport chain inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24527 ! herbicide is_a: CHEBI:38496 ! electron-transport chain inhibitor [Term] id: CHEBI:26088 name: photosystem-I inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:26089 name: photosystem-II inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26087 ! photosynthetic electron-transport chain inhibitor [Term] id: CHEBI:26092 name: phthalate namespace: chebi_ontology subset: 3_STAR synonym: "phthalates" RELATED [ChEBI] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:26094 name: benzenedicarboxylic acid namespace: chebi_ontology def: "A member of the class of benzoic acids in that consists of benzene substituted by two carboxy groups (A closed class)." [] subset: 3_STAR synonym: "benzenedicarboxylic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:35692 ! dicarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.131" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.02661" xsd:string [Term] id: CHEBI:26106 name: phylloquinones is_a: CHEBI:26127 ! phytylnaphthoquinone is_a: CHEBI:26255 ! prenylquinone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26115 name: phytoalexin namespace: chebi_ontology def: "A toxin made by a plant that acts against an organism attacking it." [] subset: 3_STAR synonym: "phytoalexins" RELATED [ChEBI] is_a: CHEBI:38231 ! phytotoxin [Term] id: CHEBI:26124 name: phytosteroid namespace: chebi_ontology subset: 3_STAR synonym: "phytosteroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:26127 name: phytylnaphthoquinone is_a: CHEBI:25481 ! naphthoquinone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26130 name: biological pigment namespace: chebi_ontology def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] subset: 3_STAR synonym: "pigments" RELATED [ChEBI] is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:26144 name: piperazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26151 name: piperidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26155 name: plant growth regulator namespace: chebi_ontology def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] subset: 3_STAR synonym: "plant growth regulators" RELATED [ChEBI] is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:26167 name: polar amino acid namespace: chebi_ontology alt_id: CHEBI:8283 def: "Any amino acid whose side chain is capable of forming one or more hydrogen bonds." [] subset: 3_STAR synonym: "polar amino acid" EXACT [ChEBI] synonym: "polar amino acids" RELATED [ChEBI] synonym: "polar amino-acid" RELATED [ChEBI] synonym: "polar amino-acids" RELATED [ChEBI] xref: MetaCyc:Polar-amino-acids xref: PMID:12016058 {source="Europe PMC"} is_a: CHEBI:33709 ! amino acid relationship: is_tautomer_of CHEBI:62031 ! polar amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(*)N)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26188 name: polyketide namespace: chebi_ontology def: "Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] subset: 3_STAR synonym: "polyketide" EXACT [ChEBI] synonym: "polyketides" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:26191 name: polyol namespace: chebi_ontology def: "A compound that contains two or more hydroxy groups." [] subset: 3_STAR synonym: "polyols" RELATED [ChEBI] is_a: CDNO:0000013 ! plant secondary metabolite is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:33822 ! organic hydroxy compound 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:26195 name: polyphenol namespace: chebi_ontology def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "polyphenols" RELATED [ChEBI] xref: Wikipedia:Polyphenol is_a: CHEBI:33853 ! phenols 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:26199 name: polyprenol namespace: chebi_ontology alt_id: CHEBI:8317 def: "Any member of the class of prenols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of more than one isoprene units." [] subset: 3_STAR synonym: "polyprenols" RELATED [ChEBI] xref: KEGG:C06081 is_a: CHEBI:26244 ! prenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)nC10H18O" xsd:string [Term] id: CHEBI:26208 name: polyunsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] subset: 3_STAR synonym: "polyunsaturated fatty acids" RELATED [ChEBI] synonym: "PUFA" RELATED [ChEBI] synonym: "PUFAs" RELATED [ChEBI] xref: PMID:14977874 {source="Europe PMC"} xref: PMID:16380690 {source="Europe PMC"} xref: PMID:17891522 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:76567 ! polyunsaturated fatty acid anion 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:26216 name: potassium atom namespace: chebi_ontology subset: 3_STAR synonym: "19K" RELATED [IUPAC] synonym: "K" RELATED [IUPAC] synonym: "Kalium" RELATED [ChemIDplus] synonym: "kalium" RELATED [IUPAC] synonym: "potasio" RELATED [ChEBI] synonym: "potassium" EXACT IUPAC_NAME [IUPAC] synonym: "potassium" RELATED [ChEBI] xref: CAS:7440-09-7 {source="ChemIDplus"} xref: DrugBank:DB01345 xref: KEGG:C00238 xref: WebElements:K is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZLMJMSJWJFRBEC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.96371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26217 name: potassium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "potassium molecular entities" RELATED [ChEBI] synonym: "potassium molecular entity" EXACT [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26216 ! potassium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26218 name: potassium salt namespace: chebi_ontology def: "Any alkali metal salt having potassium(1+) as the cation." [] subset: 3_STAR synonym: "Kaliumsalz" RELATED [ChEBI] synonym: "Kaliumsalze" RELATED [ChEBI] synonym: "potassium salts" RELATED [ChEBI] is_a: CHEBI:26217 ! potassium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29103 ! potassium(1+) property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26220 name: precocenes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24941 ! juvenile hormone antagonists [Term] id: CHEBI:26244 name: prenols namespace: chebi_ontology def: "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] subset: 3_STAR synonym: "prenols" EXACT IUPAC_NAME [IUPAC] xref: PMID:3113948 {source="Europe PMC"} xref: PMID:4207873 {source="Europe PMC"} is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:26255 name: prenylquinone def: "A quinone substituted by a polyprenyl-derived side-chain. Prenylquinones occur in all living cells. Due to their amphiphilic character, they are mainly located in biological membranes where they function as electron and proton carriers in the photosynthetic and respiratory electron transport chains. Some prenylquinones also perform more specialised roles sucy as antioxidants and enzyme cofactors. Prenylquinones are classified according to ring structure: the main classes are menaquinones, phylloquinones, ubiquinones and plastoquinones." [] is_a: CHEBI:25830 ! p-quinones property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26271 name: proline namespace: chebi_ontology def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] subset: 3_STAR synonym: "DL-Proline" RELATED [KEGG_COMPOUND] synonym: "Hpro" RELATED [IUPAC] synonym: "Prolin" RELATED [ChEBI] synonym: "prolina" RELATED [ChEBI] synonym: "proline" EXACT [ChEBI] synonym: "proline" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC] xref: Beilstein:80809 {source="Beilstein"} xref: CAS:609-36-9 {source="KEGG COMPOUND"} xref: CAS:609-36-9 {source="NIST Chemistry WebBook"} xref: CAS:609-36-9 {source="ChemIDplus"} xref: Gmelin:26927 {source="Gmelin"} xref: KEGG:C16435 xref: PMID:16534801 {source="Europe PMC"} xref: PMID:21400017 {source="Europe PMC"} xref: PMID:21903295 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22280966 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80809 {source="Reaxys"} xref: Wikipedia:Proline is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:32872 ! prolinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCCN1" xsd:string 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:26273 name: proline derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of proline by a heteroatom. The definition normally excludes peptides containing proline residues." [] subset: 3_STAR synonym: "proline derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:26271 ! proline [Term] id: CHEBI:26276 name: prometryn namespace: chebi_ontology def: "A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6." [] subset: 3_STAR synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI] synonym: "Prometryn" EXACT [UM-BBD] synonym: "Prometryne" RELATED [ChemIDplus] xref: Beilstein:613575 {source="Beilstein"} xref: CAS:7287-19-6 {source="NIST Chemistry WebBook"} xref: CAS:7287-19-6 {source="KEGG COMPOUND"} xref: CAS:7287-19-6 {source="ChemIDplus"} xref: Gmelin:1044597 {source="Gmelin"} xref: KEGG:C18542 xref: LINCS:LSM-20941 xref: MetaCyc:CPD-9344 xref: Patent:CN101971818 xref: Patent:CN101971820 xref: Pesticides:prometryn {source="Alan Wood's Pesticides"} xref: PMID:24138459 {source="Europe PMC"} xref: PMID:24485317 {source="Europe PMC"} xref: PPDB:542 xref: Reaxys:613575 {source="Reaxys"} xref: UM-BBD_compID:c0255 {source="UM-BBD"} is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI: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 "C10H19N5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AAEVYOVXGOFMJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.35756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.13612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1nc(NC(C)C)nc(NC(C)C)n1" xsd:string [Term] id: CHEBI:26279 name: propan-1-ols namespace: chebi_ontology def: "A primary alcohol based on a propan-1-olskeleton and its substituted derivatives." [] subset: 3_STAR synonym: "propan-1-ols" EXACT [ChEBI] is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26282 name: propanals namespace: chebi_ontology def: "An aldehyde based on a propanal skeleton and its derivatives." [] subset: 3_STAR is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:26284 name: propane-1,2-diols is_a: CHEBI:26288 ! propanediol [Term] id: CHEBI:26288 name: propanediol is_a: CHEBI:13643 ! glycol [Term] id: CHEBI:26292 name: propanones namespace: chebi_ontology def: "A ketone that is propane carrying at least one oxo substituent." [] subset: 3_STAR is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:2630 name: hydramethylnon namespace: chebi_ontology def: "A member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches." [] subset: 3_STAR synonym: "5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone" EXACT IUPAC_NAME [IUPAC] synonym: "Hydramethylnon" EXACT [KEGG_COMPOUND] synonym: "Maxforce" RELATED [ChEBI] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" RELATED [ChemIDplus] synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" RELATED [ChemIDplus] xref: Beilstein:6015162 {source="ChemIDplus"} xref: CAS:67485-29-4 {source="ChemIDplus"} xref: CAS:67485-29-4 {source="NIST Chemistry WebBook"} xref: CAS:67485-29-4 {source="KEGG COMPOUND"} xref: KEGG:C10994 xref: PMID:1517507 {source="Europe PMC"} xref: PMID:21383534 {source="Europe PMC"} xref: PMID:23148883 {source="Europe PMC"} xref: PMID:23156173 {source="Europe PMC"} xref: PMID:24665704 {source="Europe PMC"} xref: PPDB:386 xref: Reaxys:6015162 {source="Reaxys"} is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38532 ! hydrazone is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:78840 ! olefinic compound is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H24F6N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQVNEKKDSLOHHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "494.47544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "494.19052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F" xsd:string [Term] id: CHEBI:26300 name: propenol namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26307 name: propionitrile namespace: chebi_ontology def: "A nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond." [] subset: 3_STAR synonym: "CH3CH2CN" RELATED [ChEBI] synonym: "cyanoethane" RELATED [ChemIDplus] synonym: "EtCN" RELATED [ChEBI] synonym: "ethyl cyanide" RELATED [ChemIDplus] synonym: "n-propanenitrile" RELATED [NIST_Chemistry_WebBook] synonym: "propanenitrile" RELATED [ChemIDplus] synonym: "propionic nitrile" RELATED [ChemIDplus] synonym: "propiononitrile" RELATED [ChemIDplus] xref: CAS:107-12-0 {source="ChemIDplus"} xref: CAS:107-12-0 {source="NIST Chemistry WebBook"} xref: MetaCyc:CPD-8860 xref: PMID:20129732 {source="Europe PMC"} xref: PMID:3315259 {source="Europe PMC"} xref: PMID:3429812 {source="Europe PMC"} xref: PMID:8331438 {source="Europe PMC"} xref: PMID:9098948 {source="Europe PMC"} xref: PMID:938041 {source="Europe PMC"} xref: Reaxys:773680 {source="Reaxys"} xref: Wikipedia:Propionitrile is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:80291 ! aliphatic nitrile relationship: has_role CHEBI:48358 ! polar aprotic solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FVSKHRXBFJPNKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.07850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC#N" xsd:string [Term] id: CHEBI:26313 name: propynol namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:26333 name: prostaglandin namespace: chebi_ontology def: "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid." [] subset: 3_STAR synonym: "prostaglandin" EXACT [ChEBI] synonym: "prostaglandins" EXACT IUPAC_NAME [IUPAC] synonym: "prostaglandins" RELATED [ChEBI] xref: CAS:11000-26-3 {source="ChemIDplus"} xref: LIPID_MAPS_class:LMFA0301 {source="LIPID MAPS"} is_a: CHEBI:26347 ! prostanoid relationship: has_functional_parent CHEBI:8504 ! prostanoic acid relationship: is_conjugate_acid_of CHEBI:59326 ! prostaglandin carboxylic acid anion [Term] id: CHEBI:26337 name: prostaglandins D namespace: chebi_ontology subset: 3_STAR synonym: "PGD" RELATED [ChEBI] is_a: CHEBI:26333 ! prostaglandin is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:36132 ! alicyclic ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.09990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]" xsd:string [Term] id: CHEBI:26338 name: prostaglandins E namespace: chebi_ontology subset: 3_STAR synonym: "PGE" RELATED [ChEBI] is_a: CHEBI:26333 ! prostaglandin is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:3992 ! cyclic ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.09990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]" xsd:string [Term] id: CHEBI:2634 name: amidine namespace: chebi_ontology def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] subset: 3_STAR synonym: "amidine" EXACT [IUPAC] synonym: "Amidines" RELATED [KEGG_COMPOUND] synonym: "amidines" EXACT IUPAC_NAME [IUPAC] synonym: "amidines" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:26340 name: prostaglandins F namespace: chebi_ontology subset: 3_STAR synonym: "PGF" RELATED [ChEBI] is_a: CHEBI:26333 ! prostaglandin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.11580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]" xsd:string [Term] id: CHEBI:26345 name: prostaglandins I namespace: chebi_ontology subset: 3_STAR synonym: "PGI" RELATED [ChEBI] is_a: CHEBI:26333 ! prostaglandin is_a: CHEBI:47783 ! cyclopentafuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H10O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.15310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2" xsd:string [Term] id: CHEBI:26347 name: prostanoid namespace: chebi_ontology def: "The family of natural prostaglandins and prostaglandin-like compounds including prostacyclins and thromboxanes." [] subset: 3_STAR synonym: "prostanoid" EXACT [ChEBI] synonym: "prostanoids" EXACT IUPAC_NAME [IUPAC] synonym: "prostanoids" RELATED [ChEBI] is_a: CHEBI:23899 ! icosanoid relationship: is_conjugate_acid_of CHEBI:62943 ! prostanoid anion [Term] id: CHEBI:26348 name: prosthetic group namespace: chebi_ontology def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] subset: 3_STAR synonym: "groupe prosthetique" RELATED [IUPAC] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC] synonym: "prosthetic groups" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:26373 name: pteridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26375 name: pterins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26373 ! pteridines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26384 name: pullulans is_a: CHEBI:24384 ! glycogens property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26385 name: purine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "purine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26401 ! purines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26386 name: purine nucleobase namespace: chebi_ontology def: "A nucleobase whose skeleton is derived from purine." [] subset: 3_STAR synonym: "a purine nucleobase" RELATED [UniProt] synonym: "purine bases" RELATED [ChEBI] synonym: "purine nucleobase" EXACT [ChEBI] synonym: "purine nucleobases" RELATED [ChEBI] xref: KEGG:C15587 is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:26401 ! purines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H3N4R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.03577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(NC(=NC=2NC=NC12)*)=*" xsd:string [Term] id: CHEBI:2639 name: amiloride namespace: chebi_ontology alt_id: CHEBI:47210 def: "A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid." [] subset: 3_STAR synonym: "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide" RELATED [IUPAC] synonym: "amilorida" RELATED INN [ChemIDplus] synonym: "Amiloride" EXACT [KEGG_COMPOUND] synonym: "amiloride" RELATED INN [WHO_MedNet] synonym: "amiloride" RELATED INN [ChEBI] synonym: "amiloridum" RELATED INN [ChemIDplus] synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" RELATED [ChemIDplus] xref: Beilstein:616612 {source="Beilstein"} xref: CAS:2609-46-3 {source="KEGG COMPOUND"} xref: CAS:2609-46-3 {source="ChemIDplus"} xref: Drug_Central:158 {source="DrugCentral"} xref: DrugBank:DB00594 xref: HMDB:HMDB0014732 xref: KEGG:C06821 xref: KEGG:D07447 xref: LINCS:LSM-4194 xref: MetaCyc:CPD-10324 xref: Patent:BE639386 xref: Patent:US3313813 xref: PDBeChem:AMR xref: PMID:16020936 {source="Europe PMC"} xref: PMID:24410943 {source="Europe PMC"} xref: PMID:24419567 {source="Europe PMC"} xref: PMID:9124403 {source="Europe PMC"} xref: Reaxys:657410 {source="Reaxys"} xref: Wikipedia:Amiloride is_a: CHEBI:24436 ! guanidines is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38314 ! pyrazines relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: is_conjugate_base_of CHEBI:84745 ! amiloride(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8ClN7O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSDQTOBWRPYKKA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.62700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.04789" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" xsd:string [Term] id: CHEBI:26392 name: purine nucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate [Term] id: CHEBI:26393 name: purine nucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17326 ! nucleoside 5'-triphoshate [Term] id: CHEBI:26394 name: purine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside" EXACT [ChEBI] synonym: "purine nucleosides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:26395 name: purine nucleotide namespace: chebi_ontology def: "Any nucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine nucleotides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26397 name: purine ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:26392 ! purine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26398 name: purine ribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17972 ! ribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:26399 name: purine ribonucleoside namespace: chebi_ontology def: "A ribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration)." [] subset: 3_STAR synonym: "purine ribonucleosides" RELATED [ChEBI] is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26394 ! purine nucleoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:26400 name: purine ribonucleotide namespace: chebi_ontology def: "Any ribonucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26401 name: purines namespace: chebi_ontology alt_id: CHEBI:13678 def: "A class of imidazopyrimidines that consists of purine and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:35875 ! imidazopyrimidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5N4R7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01230" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26407 name: pyrans namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26410 name: pyrazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:26413 name: pyrethroid insecticide namespace: chebi_ontology subset: 3_STAR synonym: "pyrethroid insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39000 ! sodium channel modulator [Term] id: CHEBI:26414 name: pyridazinone namespace: chebi_ontology subset: 3_STAR synonym: "pyridazinones" RELATED [ChEBI] is_a: CHEBI:37921 ! pyridazines [Term] id: CHEBI:26416 name: pyridine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "pyridine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26421 ! pyridines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acid namespace: chebi_ontology def: "A monocarboxylic acid in which the carboxy group is attached to a pyridine (or substituted pyridine) ring." [] subset: 3_STAR synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26421 ! pyridines is_a: CHEBI:33859 ! aromatic carboxylic acid relationship: is_conjugate_acid_of CHEBI:38181 ! pyridinemonocarboxylate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26421 name: pyridines namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26432 name: pyrimidine nucleobase namespace: chebi_ontology def: "A nucleobase whose skeleton is derived from pyrimidine." [] subset: 3_STAR synonym: "a pyrimidine nucleobase" RELATED [UniProt] synonym: "pyrimidine bases" RELATED [ChEBI] synonym: "pyrimidine nucleobase" EXACT [ChEBI] synonym: "pyrimidine nucleobases" RELATED [ChEBI] is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:39447 ! pyrimidines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4HN2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.01397" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1C(=C(C(=NC1=*)*)*)*" xsd:string [Term] id: CHEBI:26440 name: pyrimidine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "N-D-Ribosylpyrimidine" RELATED [KEGG_COMPOUND] synonym: "pyrimidine nucleosides" RELATED [ChEBI] xref: KEGG:C03169 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26455 name: pyrroles namespace: chebi_ontology def: "An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton." [] subset: 3_STAR is_a: CHEBI:68452 ! azole [Term] id: CHEBI:26456 name: pyrrolidine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "pyrrolidine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:26463 name: pyruvate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class." [] subset: 3_STAR synonym: "pyruvate family amino acids" RELATED [ChEBI] is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:26469 name: quaternary nitrogen compound namespace: chebi_ontology def: "A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound relationship: has_part CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:26508 name: quinoline N-oxide namespace: chebi_ontology subset: 3_STAR synonym: "quinoline N-oxides" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:35580 ! N-oxide [Term] id: CHEBI:26509 name: quinoline alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "quinoline alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:26512 name: quinolinemonocarboxylic acid namespace: chebi_ontology def: "Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent." [] subset: 3_STAR synonym: "quinolinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:33859 ! aromatic carboxylic acid relationship: is_conjugate_acid_of CHEBI:38773 ! quinolinemonocarboxylate [Term] id: CHEBI:26513 name: quinolines namespace: chebi_ontology def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." [] subset: 3_STAR is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26519 name: radical namespace: chebi_ontology def: "A molecular entity possessing an unpaired electron." [] subset: 3_STAR synonym: "free radical" RELATED [ChEBI] synonym: "freies Radikal" RELATED [ChEBI] synonym: "radical" EXACT IUPAC_NAME [IUPAC] synonym: "radical libre" RELATED [ChEBI] synonym: "radicales libres" RELATED [ChEBI] synonym: "radicals" RELATED [IUPAC] synonym: "Radikal" RELATED [ChEBI] synonym: "Radikale" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:26523 name: reactive oxygen species namespace: chebi_ontology def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] subset: 3_STAR synonym: "ROS" RELATED [ChEBI] xref: Wikipedia:Reactive_oxygen_species is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:26534 name: retinals namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:26537 ! retinoid [Term] id: CHEBI:26536 name: retinoic acid namespace: chebi_ontology def: "A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified)." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] xref: LINCS:LSM-2135 xref: PMID:24506204 {source="Europe PMC"} is_a: CHEBI:26537 ! retinoid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:15036 ! 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHGAZHPCJJPHSC-UHFFFAOYSA-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=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O" xsd:string [Term] id: CHEBI:26537 name: retinoid namespace: chebi_ontology def: "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof." [] subset: 3_STAR synonym: "retinoid" EXACT [ChEBI] synonym: "retinoids" EXACT IUPAC_NAME [IUPAC] synonym: "retinoids" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26546 name: rhamnose namespace: chebi_ontology def: "A deoxymannose sugar that is the 6-deoxy derivative of hexose." [] subset: 3_STAR synonym: "ramnose" RELATED [] xref: PMID:24211429 xref: PMID:24831810 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 "C6H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.157" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.06847" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26556 name: 1-ribosylimidazolecarboxamide namespace: chebi_ontology subset: 3_STAR synonym: "1-ribosylimidazolecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37293 ! 1-ribosylimidazole [Term] id: CHEBI:26558 name: ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate relationship: is_conjugate_acid_of CHEBI:63165 ! ribonucleoside monophosphate oxoanion [Term] id: CHEBI:26561 name: ribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26562 name: ribose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribose phosphate" EXACT [ChEBI] synonym: "ribose phosphates" RELATED [ChEBI] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:26588 name: 1,3,5-triazines namespace: chebi_ontology def: "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure." [] subset: 3_STAR synonym: "s-triazines" RELATED [ChEBI] is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:26596 name: salicylates namespace: chebi_ontology def: "Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid." [] subset: 3_STAR xref: PMID:22866967 {source="Europe PMC"} is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:26607 name: saturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] subset: 3_STAR synonym: "saturated fatty acid" EXACT [ChEBI] synonym: "saturated fatty acids" RELATED [ChEBI] synonym: "SFA" RELATED [ChEBI] synonym: "SFAs" RELATED [ChEBI] xref: PMID:16492686 {source="Europe PMC"} xref: PMID:19763019 {source="Europe PMC"} xref: PMID:20237329 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid 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:26628 name: selenium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "selenium molecular entities" RELATED [ChEBI] synonym: "selenium molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:27568 ! selenium atom [Term] id: CHEBI:26645 name: semiochemical namespace: chebi_ontology def: "A molecular messenger released by an organism that affects the behaviour within or between species." [] subset: 3_STAR synonym: "semiochemicals" RELATED [ChEBI] xref: Wikipedia:Semiochemical is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:2665 name: amitraz namespace: chebi_ontology def: "A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5." [] subset: 3_STAR synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" RELATED [ChemIDplus] synonym: "Amitraz" EXACT [KEGG_COMPOUND] synonym: "Mitac" RELATED [KEGG_COMPOUND] synonym: "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" RELATED [ChemIDplus] xref: Beilstein:2946590 {source="Beilstein"} xref: CAS:33089-61-1 {source="ChemIDplus"} xref: CAS:33089-61-1 {source="KEGG COMPOUND"} xref: CAS:33089-61-1 {source="NIST Chemistry WebBook"} xref: KEGG:C10995 xref: KEGG:D02380 xref: Pesticides:amitraz {source="Alan Wood's Pesticides"} xref: PMID:10885999 {source="Europe PMC"} xref: PMID:15822764 {source="Europe PMC"} xref: PMID:24288053 {source="Europe PMC"} xref: PMID:25053051 {source="Europe PMC"} xref: PPDB:30 xref: Reaxys:2946590 {source="Reaxys"} xref: VSDB:30 xref: Wikipedia:Amitraz is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:51917 ! formamidines relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide 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 "C19H23N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QXAITBQSYVNQDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "293.40600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "293.18920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C" xsd:string [Term] id: CHEBI:26650 name: serine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class." [] subset: 3_STAR synonym: "3-phosphoglycerate family amino acid" RELATED [ChEBI] synonym: "3-phosphoglycerate family amino acids" RELATED [ChEBI] synonym: "serine family amino acids" RELATED [ChEBI] xref: PMID:20709681 {source="Europe PMC"} is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26658 name: sesquiterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a sesquiterpene. The term includes compounds in which the C15 skeleton of the parent sesquiterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "sesquiterpenoides" RELATED [ChEBI] synonym: "sesquiterpenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR0103 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35189 ! sesquiterpene [Term] id: CHEBI:2666 name: amitriptyline namespace: chebi_ontology def: "An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5." [] subset: 3_STAR synonym: "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene" RELATED [NIST_Chemistry_WebBook] synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine" RELATED [NIST_Chemistry_WebBook] synonym: "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine" RELATED [NIST_Chemistry_WebBook] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" RELATED [ChEBI] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene" RELATED [NIST_Chemistry_WebBook] synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene" RELATED [NIST_Chemistry_WebBook] synonym: "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene" RELATED [NIST_Chemistry_WebBook] synonym: "Amitriptylin" RELATED [ChemIDplus] synonym: "Amitriptyline" EXACT [KEGG_COMPOUND] xref: Beilstein:2217885 {source="Beilstein"} xref: CAS:50-48-6 {source="NIST Chemistry WebBook"} xref: CAS:50-48-6 {source="ChemIDplus"} xref: CAS:50-48-6 {source="KEGG COMPOUND"} xref: Drug_Central:180 {source="DrugCentral"} xref: DrugBank:DB00321 xref: HMDB:HMDB0014466 xref: KEGG:C06824 xref: KEGG:D07448 xref: LINCS:LSM-3190 xref: Patent:CN101780063 xref: Patent:WO2011089289 xref: PMID:15554244 {source="Europe PMC"} xref: PMID:18359012 {source="Europe PMC"} xref: PMID:24447704 {source="Europe PMC"} xref: Reaxys:2217885 {source="Reaxys"} xref: VSDB:2962 xref: Wikipedia:Amitriptyline is_a: CHEBI:32876 ! tertiary amine is_a: CHEBI:38032 ! carbotricyclic compound relationship: has_parent_hydride CHEBI:35642 ! dibenzo[a,d][7]annulene relationship: has_role CHEBI:140489 ! tropomyosin-related kinase B receptor agonist 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 "C20H23N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRMDCWKBEZIMAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "277.40336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "277.18305" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCC=C1c2ccccc2CCc2ccccc12" xsd:string [Term] id: CHEBI:26666 name: short-chain fatty acid namespace: chebi_ontology def: "An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid." [] subset: 3_STAR synonym: "SCFA" RELATED [ChEBI] synonym: "SCFAs" RELATED [ChEBI] synonym: "short-chain fatty acids" RELATED [ChEBI] xref: PMID:16633129 {source="Europe PMC"} xref: PMID:16870803 {source="Europe PMC"} xref: PMID:18203540 {source="Europe PMC"} xref: PMID:20148677 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58951 ! short-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26672 name: siderophore namespace: chebi_ontology def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] subset: 3_STAR synonym: "ferrioxamine" RELATED [ChEBI] synonym: "ferrioxamines" RELATED [ChEBI] synonym: "ironophore" RELATED [ChEBI] synonym: "siderochrome" RELATED [ChEBI] synonym: "siderochromes" RELATED [ChEBI] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC] synonym: "siderophores" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:26677 name: silicon molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "silicon compounds" RELATED [ChEBI] synonym: "silicon molecular entities" RELATED [ChEBI] synonym: "silicon molecular entity" EXACT [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27573 ! silicon atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:2668 name: amlodipine namespace: chebi_ontology def: "A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina." [] subset: 3_STAR synonym: "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate" RELATED [ChemIDplus] synonym: "amlodipine" RELATED INN [ChEBI] synonym: "amlodipine" RELATED INN [KEGG_DRUG] synonym: "Amlodipine Free Base" RELATED [DrugBank] synonym: "amlodipino" RELATED INN [DrugBank] synonym: "amlodipinum" RELATED INN [DrugBank] xref: Beilstein:3570229 {source="Beilstein"} xref: CAS:88150-42-9 {source="KEGG DRUG"} xref: CAS:88150-42-9 {source="DrugBank"} xref: CAS:88150-42-9 {source="ChemIDplus"} xref: CAS:88150-42-9 {source="KEGG COMPOUND"} xref: Drug_Central:183 {source="DrugCentral"} xref: DrugBank:DB00381 xref: KEGG:C06825 xref: KEGG:D07450 xref: LINCS:LSM-1388 xref: Patent:EP89167 xref: Patent:US4572909 xref: PMID:1532771 {source="Europe PMC"} xref: PMID:16422032 {source="Europe PMC"} xref: PMID:1834846 {source="Europe PMC"} xref: PMID:19450066 {source="Europe PMC"} xref: PMID:21591999 {source="Europe PMC"} xref: PMID:7522286 {source="Europe PMC"} xref: PMID:8310972 {source="Europe PMC"} xref: PMID:8310973 {source="Europe PMC"} xref: PMID:9156957 {source="Europe PMC"} xref: Reaxys:3570229 {source="Reaxys"} xref: VSDB:2963 xref: Wikipedia:Amlodipine is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:50075 ! dihydropyridine is_a: CHEBI:50994 ! primary amino compound is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:38215 ! calcium channel blocker property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H25ClN2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HTIQEAQVCYTUBX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "408.87600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "408.14520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" xsd:string [Term] id: CHEBI:26689 name: singlet dioxygen namespace: chebi_ontology def: "A reactive oxygen species that is the lowest excited state of the dioxygen molecule." [] subset: 3_STAR synonym: "(1)O2" RELATED [ChEBI] synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC] xref: Drug_Central:4235 {source="DrugCentral"} xref: Gmelin:491 {source="Gmelin"} xref: PMID:18264592 {source="Europe PMC"} xref: PMID:21735018 {source="Europe PMC"} xref: PMID:21883246 {source="Europe PMC"} xref: Reaxys:16514885 {source="Reaxys"} xref: Reaxys:3587218 {source="Reaxys"} xref: Wikipedia:Singlet_oxygen is_a: CHEBI:15379 ! dioxygen is_a: CHEBI:26523 ! reactive oxygen species 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:26706 name: sn-glycerol 3-phosphates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:26707 name: glycerol phosphate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22297 ! alditol phosphate relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:26708 name: sodium atom namespace: chebi_ontology subset: 3_STAR synonym: "11Na" RELATED [IUPAC] synonym: "Na" RELATED [IUPAC] synonym: "Natrium" RELATED [ChemIDplus] synonym: "natrium" RELATED [IUPAC] synonym: "sodio" RELATED [ChemIDplus] synonym: "sodium" EXACT IUPAC_NAME [IUPAC] synonym: "sodium" RELATED [ChEBI] xref: CAS:7440-23-5 {source="ChemIDplus"} xref: Gmelin:16221 {source="Gmelin"} xref: KEGG:C01330 xref: WebElements:Na is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KEAYESYHFKHZAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na]" xsd:string [Term] id: CHEBI:26709 name: sodium hydrogensulfite namespace: chebi_ontology def: "An inorganic sodium salt having hydrogensulfite as the counterion." [] subset: 3_STAR synonym: "NaHSO3" RELATED [] synonym: "Natriumbisulfit" RELATED [] synonym: "Natriumhydrogensulfit" RELATED [] synonym: "primaeres Natriumsulfit" RELATED [] synonym: "saures Natriumsulfit" RELATED [] synonym: "sodium bisulfate" EXACT [] synonym: "sodium bisulfite" RELATED [] synonym: "sodium bisulphite" RELATED [] synonym: "sodium hydrogen sulfite" RELATED [] synonym: "sodium hydrogensulfite" EXACT [] xref: AGR:IND605265115 xref: CAS:7631-90-5 xref: Gmelin:22395 xref: PMID:27905861 xref: PMID:30429859 xref: PMID:32714086 xref: PMID:32785935 is_a: CHEBI:32149 ! sodium sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWAQJAXMDSEUJJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.95441" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].OS([O-])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26710 name: sodium chloride namespace: chebi_ontology def: "An inorganic chloride salt having sodium(1+) as the counterion." [] subset: 3_STAR synonym: "chlorure de sodium" RELATED [ChEBI] synonym: "cloruro sodico" RELATED [ChEBI] synonym: "common salt" RELATED [ChemIDplus] synonym: "halite" RELATED [NIST_Chemistry_WebBook] synonym: "Kochsalz" RELATED [ChEBI] synonym: "NaCl" RELATED [IUPAC] synonym: "natrii chloridum" RELATED [ChEBI] synonym: "Natriumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "rock salt" RELATED [ChemIDplus] synonym: "salt" RELATED [ChemIDplus] synonym: "sodium chloride" EXACT [ChEBI] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "table salt" RELATED [ChemIDplus] xref: Beilstein:3534976 {source="Beilstein"} xref: CAS:7647-14-5 {source="ChemIDplus"} xref: CAS:7647-14-5 {source="NIST Chemistry WebBook"} xref: CAS:7647-14-5 {source="KEGG COMPOUND"} xref: Gmelin:13673 {source="Gmelin"} xref: KEGG:C13563 xref: KEGG:D02056 xref: langual:thesaurus.asp?termid=B1655 xref: MetaCyc:NACL xref: PPDB:595 xref: Reaxys:3534976 {source="Reaxys"} xref: Wikipedia:Sodium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:149552 ! emetic relationship: has_role CHEBI:79314 ! flame retardant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAPWRFPIFSIZLT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.44247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.95862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Cl-]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26712 name: sodium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sodium compounds" RELATED [ChEBI] synonym: "sodium molecular entities" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26708 ! sodium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26714 name: sodium salt namespace: chebi_ontology def: "Any alkali metal salt having sodium(1+) as the cation." [] subset: 3_STAR synonym: "Natriumsalz" RELATED [ChEBI] synonym: "Natriumsalze" RELATED [ChEBI] synonym: "sodium salts" RELATED [ChEBI] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26764 name: steroid hormone namespace: chebi_ontology def: "Any steroid that acts as hormone." [] subset: 3_STAR synonym: "hormona esteroide" RELATED [ChEBI] synonym: "hormonas esteroideas" RELATED [ChEBI] synonym: "hormone steroide" RELATED [ChEBI] synonym: "hormones steroides" RELATED [ChEBI] synonym: "steroid hormones" RELATED [ChEBI] synonym: "Steroidhormon" RELATED [ChEBI] synonym: "Steroidhormone" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26766 name: steroid lactone namespace: chebi_ontology subset: 3_STAR synonym: "steroid lactones" RELATED [ChEBI] xref: KEGG:C15507 is_a: CHEBI:25000 ! lactone is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:26775 name: stilbene namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT [] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [] synonym: "1,2-diphenylethylene" RELATED [] synonym: "alpha,beta-diphenylethylene" RELATED [] synonym: "stilbene" EXACT [] xref: Beilstein:1904445 xref: CAS:588-59-0 xref: Gmelin:67845 xref: Wikipedia:Stilbene is_a: CDNO:0000013 ! plant secondary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PJANXHGTPQOBST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.24508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1ccccc1)c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26776 name: stilbenoid namespace: chebi_ontology def: "Any olefinic compound characterised by a 1,2-diphenylethylene backbone." [] subset: 3_STAR synonym: "stilbenes" RELATED [ChEBI] synonym: "stilbenoids" RELATED [ChEBI] is_a: CHEBI:26775 ! stilbene is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:78840 ! olefinic compound 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:26788 name: streptomycins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:2679 name: amphetamine namespace: chebi_ontology alt_id: CHEBI:51062 def: "A racemate comprising equimolar amounts of (R)-amphetamine (also known as levamphetamine or levoamphetamine) and (S)-amphetamine (also known as dexamfetamine or dextroamphetamine." [] subset: 3_STAR synonym: "1-phenyl-2-aminopropane" RELATED [NIST_Chemistry_WebBook] synonym: "1-Phenylpropan-2-amin" RELATED [ChEBI] synonym: "alpha-methylbenzeneethaneamine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-methylphenylethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "amfetamina" RELATED [WHO_MedNet] synonym: "Amfetamine" RELATED [ChemIDplus] synonym: "amfetamine" RELATED INN [WHO_MedNet] synonym: "amfetaminum" RELATED [ChemIDplus] synonym: "amfetaminum" RELATED INN [WHO_MedNet] synonym: "Amphetamin" RELATED [ChEBI] synonym: "Amphetamine" EXACT [KEGG_COMPOUND] synonym: "amphetamine" EXACT [ChEBI] synonym: "amphetamine" EXACT [WHO_MedNet] synonym: "amphetaminium" RELATED [WHO_MedNet] synonym: "anfetamina" RELATED INN [WHO_MedNet] synonym: "Benzedrine" RELATED BRAND_NAME [ChEBI] synonym: "beta-aminopropylbenzene" RELATED [ChemIDplus] synonym: "beta-aminopropylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Phenylisopropylamin" RELATED [ChemIDplus] synonym: "beta-phenylisopropylamine" RELATED [NIST_Chemistry_WebBook] synonym: "desoxynorephedrine" RELATED [ChemIDplus] synonym: "rac-(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "rac-amphetamine" RELATED [ChEBI] xref: Beilstein:507867 {source="Beilstein"} xref: CAS:300-62-9 {source="NIST Chemistry WebBook"} xref: CAS:300-62-9 {source="ChemIDplus"} xref: CAS:300-62-9 {source="KEGG COMPOUND"} xref: DrugBank:DB00182 xref: Gmelin:406210 {source="Gmelin"} xref: HMDB:HMDB0014328 xref: KEGG:C07514 xref: KEGG:D07445 xref: PMID:23889359 {source="Europe PMC"} xref: PMID:24408209 {source="Europe PMC"} xref: Reaxys:507867 {source="Reaxys"} xref: Wikipedia:Amphetamine is_a: CHEBI:35338 ! amphetamines is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:42724 ! (R)-amphetamine relationship: has_part CHEBI:4469 ! (S)-amphetamine relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:51039 ! dopamine uptake 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 "C9H13N" 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 [Term] id: CHEBI:26799 name: styrenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:78840 ! olefinic compound [Term] id: CHEBI:26816 name: carbohydrate phosphate namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:26819 name: sulfuric ester namespace: chebi_ontology def: "An ester of an alcohol and sulfuric acid." [] subset: 3_STAR synonym: "sulfate ester" RELATED [ChEBI] synonym: "sulfuric acid ester" RELATED [ChEBI] synonym: "sulfuric acid esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester is_a: CHEBI:37826 ! sulfuric acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OS(=O)(=O)O[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26820 name: sulfates namespace: chebi_ontology def: "Salts and esters of sulfuric acid" [] subset: 3_STAR synonym: "sulfates" EXACT [ChEBI] synonym: "sulfuric acid derivative" RELATED [ChEBI] synonym: "sulphates" RELATED [ChEBI] is_a: CHEBI:37826 ! sulfuric acid derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26822 name: sulfide namespace: chebi_ontology def: "Any sulfur molecular entity that involves either covalently bonded or anionic sulfur." [] subset: 3_STAR synonym: "sulphides" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26823 name: sulfites namespace: chebi_ontology def: "Any sulfurous acid derivative that is a salt or an ester of sulfurous acid." [] subset: 3_STAR synonym: "Sulfite" RELATED [ChEBI] synonym: "sulfito" RELATED [ChEBI] synonym: "sulfitos" RELATED [ChEBI] synonym: "sulphites" RELATED [ChEBI] xref: Wikipedia:Sulfite is_a: CHEBI:39087 ! sulfurous acid derivative [Term] id: CHEBI:26830 name: sulfonium compound namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26833 name: sulfur atom namespace: chebi_ontology subset: 3_STAR synonym: "16S" RELATED [IUPAC] synonym: "azufre" RELATED [ChEBI] synonym: "Elemental sulfur" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [IUPAC] synonym: "Schwefel" RELATED [ChEBI] synonym: "soufre" RELATED [ChEBI] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur" RELATED [ChEBI] synonym: "sulfur" RELATED [UniProt] synonym: "sulphur" RELATED [ChEBI] synonym: "theion" RELATED [IUPAC] xref: CAS:7704-34-9 "ChemIDplus" xref: CAS:7704-34-9 {source="ChemIDplus"} xref: CAS:7704-34-9 {source="NIST Chemistry WebBook"} xref: KEGG:C00087 xref: KEGG:D06527 xref: PPDB:605 xref: WebElements:S is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NINIDFKCEFEMDL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S]" xsd:string [Term] id: CHEBI:26834 name: sulfur-containing amino acid namespace: chebi_ontology subset: 3_STAR synonym: "sulfur-containing amino acids" RELATED [ChEBI] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63470 ! sulfur-containing amino-acid anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26835 name: sulfur molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sulfur molecular entities" RELATED [ChEBI] synonym: "sulfur molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:26833 ! sulfur atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26836 name: sulfuric acid namespace: chebi_ontology def: "A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom." [] comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator. subset: 3_STAR synonym: "[S(OH)2O2]" RELATED [MolBase] synonym: "[SO2(OH)2]" RELATED [IUPAC] synonym: "Acide sulfurique" RELATED [ChemIDplus] synonym: "Acido sulfurico" RELATED [ChemIDplus] synonym: "Acidum sulfuricum" RELATED [ChemIDplus] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "H2SO4" RELATED [IUPAC] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "Schwefelsaeureloesungen" RELATED [ChemIDplus] synonym: "Sulfuric acid" EXACT [KEGG_COMPOUND] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC] synonym: "sulfuric acid" EXACT [ChEBI] synonym: "sulphuric acid" RELATED [MolBase] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7664-93-9 {source="ChemIDplus"} xref: CAS:7664-93-9 {source="KEGG COMPOUND"} xref: CAS:7664-93-9 {source="NIST Chemistry WebBook"} xref: Codex:\:513 xref: Europe:\:513 xref: Gmelin:2122 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3296 xref: KEGG:C00059 xref: KEGG:D05963 xref: KNApSAcK:C00007530 xref: MolBase:4 xref: PMID:13568755 {source="Europe PMC"} xref: PMID:16122922 {source="Europe PMC"} xref: PMID:19397353 {source="Europe PMC"} xref: PMID:22047659 {source="Europe PMC"} xref: PMID:22136045 {source="Europe PMC"} xref: PMID:22204399 {source="Europe PMC"} xref: PMID:22267186 {source="Europe PMC"} xref: PMID:22296037 {source="Europe PMC"} xref: PMID:22364556 {source="Europe PMC"} xref: PMID:22435616 {source="Europe PMC"} xref: PPDB:606 xref: Reaxys:2037554 {source="Reaxys"} xref: Wikipedia:Sulfuric_acid is_a: CHEBI:33402 ! sulfur oxoacid is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:35223 ! catalyst relationship: is_conjugate_acid_of CHEBI:45696 ! hydrogensulfate property_value: hasSynonym "sulfuric acid" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.07948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.96738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OS(=O)(=O)O[H]" xsd:string property_value: IAO:0000118 "sulphuric acid" 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:26841 name: synthetic auxin namespace: chebi_ontology def: "A synthetic compound exhibiting auxin activity." [] subset: 3_STAR synonym: "synthetic auxins" RELATED [ChEBI] is_a: CHEBI:22676 ! auxin is_a: CHEBI:35703 ! xenobiotic [Term] id: CHEBI:26848 name: tannin namespace: chebi_ontology def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." [] subset: 3_STAR synonym: "tannins" RELATED [] xref: Wikipedia:Tannin is_a: CHEBI:26195 ! polyphenol property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:26872 name: terpene ketone namespace: chebi_ontology def: "Any terpenoid which contains a keto group." [] subset: 3_STAR is_a: CHEBI:17087 ! ketone is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:26873 name: terpenoid namespace: chebi_ontology def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] subset: 3_STAR synonym: "Terpenoid" EXACT [ChEBI] synonym: "terpenoide" RELATED [IUPAC] synonym: "terpenoides" RELATED [IUPAC] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Terpenoid is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:72544 ! flavonoids relationship: has_parent_hydride CHEBI:35186 ! terpene 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:26878 name: tertiary alcohol namespace: chebi_ontology def: "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it." [] subset: 3_STAR synonym: "tertiary alcohol" EXACT [ChEBI] synonym: "tertiary alcohols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7OR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.09780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.04969" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C[*])(C[*])C[*]" xsd:string [Term] id: CHEBI:26888 name: tetrachlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions." [] subset: 3_STAR synonym: "Tetrachlorbenzol" RELATED [ChEBI] synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC] xref: CAS:12408-10-5 {source="ChemIDplus"} is_a: CHEBI:23132 ! chlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H2Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.89106" xsd:string [Term] id: CHEBI:26895 name: tetracyclines namespace: chebi_ontology def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] subset: 3_STAR is_a: CHEBI:26188 ! polyketide relationship: has_parent_hydride CHEBI:32600 ! tetracene relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:26907 name: tetrahydrofolic acid namespace: chebi_ontology def: "A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid units." [] subset: 3_STAR synonym: "tetrahydrofolate" RELATED [ChEBI] synonym: "tetrahydrofolates" RELATED [ChEBI] synonym: "tetrahydrofolic acids" RELATED [ChEBI] is_a: CHEBI:37445 ! folic acids relationship: is_conjugate_acid_of CHEBI:67016 ! tetrahydrofolate [Term] id: CHEBI:26911 name: oxolane namespace: chebi_ontology def: "A cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen." [] subset: 3_STAR synonym: "1,4-epoxybutane" RELATED [ChemIDplus] synonym: "butane alpha,delta-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "butylene oxide" RELATED [UM-BBD] synonym: "furanidine" RELATED [UM-BBD] synonym: "oxolane" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydrofuran" RELATED [IUPAC] synonym: "tetramethylene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "THF" RELATED [ChemIDplus] xref: Beilstein:102391 {source="Beilstein"} xref: CAS:109-99-9 {source="ChemIDplus"} xref: CAS:109-99-9 {source="NIST Chemistry WebBook"} xref: Gmelin:1767 {source="Gmelin"} xref: HMDB:HMDB0000246 xref: PMID:12571688 {source="Europe PMC"} xref: PMID:1811956 {source="Europe PMC"} xref: PMID:1911404 {source="Europe PMC"} xref: PMID:19716170 {source="Europe PMC"} xref: PMID:21316415 {source="Europe PMC"} xref: PMID:21842397 {source="Europe PMC"} xref: PMID:2675957 {source="Europe PMC"} xref: Reaxys:102391 {source="Reaxys"} xref: UM-BBD_compID:c0019 {source="UM-BBD"} xref: Wikipedia:THF is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37407 ! cyclic ether relationship: has_role CHEBI:48358 ! polar aprotic solvent 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/c1-2-4-5-3-1/h1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WYURNTSHIVDZCO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.10570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCOC1" xsd:string [Term] id: CHEBI:26912 name: oxolanes namespace: chebi_ontology def: "Any oxacycle having an oxolane (tetrahydrofuran) skeleton." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26921 name: tetrahydropyridine namespace: chebi_ontology subset: 3_STAR synonym: "tetrahydropyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26932 name: tetrapyrrole namespace: chebi_ontology def: "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next." [] subset: 3_STAR synonym: "a tetrapyrrole" RELATED [UniProt] synonym: "tetrapyrrole" EXACT IUPAC_NAME [IUPAC] synonym: "tetrapyrroles" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:26935 name: tetraterpenoid namespace: chebi_ontology def: "Any terpenoid derived from a tetraterpene. The term includes compounds in which the C40 skeleton of the parent tetraterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "C40 isoprenoids" RELATED [LIPID_MAPS] synonym: "tetraterpenoides" RELATED [ChEBI] synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC] xref: LIPID_MAPS_class:LMPR0107 {source="LIPID MAPS"} is_a: CHEBI:26873 ! terpenoid relationship: has_parent_hydride CHEBI:35193 ! tetraterpene 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:26948 name: vitamin B1 namespace: chebi_ontology def: "Any member of the group of 1,3-thiazolium cations that exhibit biological activity against vitamin B1 deficiency in animals. Symptoms of vitamin B1 deficiency include constipation, loss of apetite, fatigue, nausea, delirium, blurry vision and muscle weakness. Severe vitamin B1 deficiency can also lead to a disease known as beriberi. Vitamin B1 consists of the vitamer thiamin and its acid, aldehyde and phosphorylated derivatives (and their corresponding ionized, salt and hydrate forms)." [] subset: 3_STAR synonym: "thiamine" RELATED [ChEBI] synonym: "thiamines" RELATED [ChEBI] synonym: "thiamins" RELATED [ChEBI] synonym: "vitamin B1" EXACT [ChEBI] synonym: "vitamin b1" EXACT [] synonym: "vitamin B1 vitamer" RELATED [ChEBI] synonym: "vitamin B1 vitamers" RELATED [ChEBI] synonym: "vitamins B1" RELATED [ChEBI] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3755 xref: PMID:28859374 {source="Europe PMC"} xref: PMID:32554808 {source="Europe PMC"} is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:63048 ! 1,3-thiazolium cation is_a: CHEBI:75769 ! B vitamin 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:26952 name: thioacetic acid namespace: chebi_ontology subset: 3_STAR synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Thioessigsaeure" RELATED [ChEBI] xref: KEGG:C01857 is_a: CHEBI:35737 ! monothiocarboxylic acid relationship: is_conjugate_acid_of CHEBI:30320 ! thioacetate [Term] id: CHEBI:26959 name: thiocarboxylic ester namespace: chebi_ontology def: "An ester in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] subset: 3_STAR synonym: "thiocarboxylic esters" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26961 name: thiophenes namespace: chebi_ontology def: "Compounds containing at least one thiophene ring." [] subset: 3_STAR is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:26979 name: organic heterotricyclic compound namespace: chebi_ontology def: "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms." [] subset: 3_STAR synonym: "heterotricyclic compounds" RELATED [ChEBI] synonym: "organic heterotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:36688 ! heterotricyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27007 name: tin atom namespace: chebi_ontology subset: 3_STAR synonym: "50Sn" RELATED [IUPAC] synonym: "estano" RELATED [ChEBI] synonym: "etain" RELATED [ChEBI] synonym: "Sn" RELATED [IUPAC] synonym: "stannum" RELATED [IUPAC] synonym: "tin" EXACT IUPAC_NAME [IUPAC] synonym: "tin" RELATED [ChEBI] synonym: "Zinn" RELATED [ChemIDplus] xref: CAS:7440-31-5 {source="ChemIDplus"} xref: UM-BBD_compID:c0585 {source="UM-BBD"} xref: WebElements:Sn is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATJFFYVFTNAWJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.71000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.90220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sn]" xsd:string [Term] id: CHEBI:27008 name: tin molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "tin compounds" RELATED [ChEBI] synonym: "tin molecular entities" RELATED [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27007 ! tin atom [Term] id: CHEBI:27013 name: tocopherol namespace: chebi_ontology def: "A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain." [] subset: 3_STAR synonym: "Methyltocols" RELATED [ChemIDplus] synonym: "tocoferol" RELATED [ChEBI] synonym: "tocoferoles" RELATED [ChEBI] synonym: "Tocopherol" EXACT [ChemIDplus] synonym: "tocopherol" EXACT [ChEBI] synonym: "Tocopherols" RELATED [ChemIDplus] synonym: "tocopherols" RELATED [ChEBI] xref: CAS:1406-66-2 {source="ChemIDplus"} xref: Wikipedia:Tocopherol is_a: CHEBI:33234 ! vitamin E is_a: CHEBI:39437 ! tocol 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:27021 name: toluate namespace: chebi_ontology subset: 3_STAR synonym: "toluates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:27024 name: toluenes namespace: chebi_ontology def: "Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes [Term] id: CHEBI:27026 name: toxin namespace: chebi_ontology def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] subset: 3_STAR synonym: "toxin" EXACT IUPAC_NAME [IUPAC] synonym: "toxins" RELATED [ChEBI] xref: Wikipedia:Toxin is_a: CHEBI:25212 ! metabolite is_a: CHEBI:64909 ! poison [Term] id: CHEBI:27027 name: micronutrient namespace: chebi_ontology def: "Any nutrient required in small quantities by organisms throughout their life in order to orchestrate a range of physiological functions." [] subset: 3_STAR synonym: "micronutrients" RELATED [ChEBI] synonym: "trace elements" RELATED [ChEBI] xref: Wikipedia:Micronutrient is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:27081 name: transition element atom namespace: chebi_ontology def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] subset: 3_STAR synonym: "metal de transicion" RELATED [ChEBI] synonym: "metal de transition" RELATED [ChEBI] synonym: "metales de transicion" RELATED [ChEBI] synonym: "metaux de transition" RELATED [ChEBI] synonym: "transition element" EXACT IUPAC_NAME [IUPAC] synonym: "transition element" RELATED [ChEBI] synonym: "transition elements" RELATED [ChEBI] synonym: "transition metal" RELATED [ChEBI] synonym: "transition metals" RELATED [ChEBI] synonym: "Uebergangselement" RELATED [ChEBI] synonym: "Uebergangsmetalle" RELATED [ChEBI] is_a: CHEBI:33521 ! metal atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27082 name: trehalose namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." [] subset: 3_STAR is_a: CHEBI:131401 ! hexopyranosyl hexopyranoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDTRYLNUVZCQOY-MFAKQEFJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.29650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.11621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:27084 name: trehalose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "trehalose phosphates" RELATED [ChEBI] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:27086 name: tributylstannane namespace: chebi_ontology subset: 3_STAR synonym: "[Sn(Bu)3H]" RELATED [ChEBI] synonym: "SnBu3H" RELATED [IUPAC] synonym: "TBT" RELATED [UM-BBD] synonym: "Tri-n-butyltin" RELATED [UM-BBD] synonym: "Tri-n-butyltin hydride" RELATED [NIST_Chemistry_WebBook] synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC] synonym: "Tributyltin" RELATED [ChemIDplus] xref: Beilstein:3587329 {source="Beilstein"} xref: CAS:688-73-3 {source="NIST Chemistry WebBook"} xref: CAS:688-73-3 {source="ChemIDplus"} xref: Gmelin:4258 {source="Gmelin"} xref: UM-BBD_compID:c0579 {source="UM-BBD"} is_a: CHEBI:25717 ! organotin compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H28Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DBGVGMSCBYYSLD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.06072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Sn](CCCC)(CCCC)CCCC" xsd:string [Term] id: CHEBI:27090 name: triaziquone namespace: chebi_ontology def: "A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups." [] subset: 3_STAR synonym: "1,1',1''-(3,6-Dioxo-1,4-cyclohexadiene-1,2,4-triyl)trisaziridine" RELATED [ChemIDplus] synonym: "2,3,5-Ethylenimine-1,4-benzoquinone" RELATED [NIST_Chemistry_WebBook] synonym: "2,3,5-Tri(1-aziridinyl)-p-benzoquinone" RELATED [NIST_Chemistry_WebBook] synonym: "2,3,5-Tri-(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Triethyleneimino-1,4-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(1-aziridino)-p-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione" RELATED [NIST_Chemistry_WebBook] synonym: "2,3,5-Tris(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-tris(aziridin-1-yl)-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,5-Tris(aziridino)-1,4-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(ethyleneimino)-1,4-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(ethylenimino)-1,4-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(ethylenimino)-p-benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Tris(ethylenimino)benzoquinone" RELATED [ChemIDplus] synonym: "2,3,5-Trisethyleneiminobenzoquinone" RELATED [ChemIDplus] synonym: "Triazichon" RELATED [ChemIDplus] synonym: "triazicuona" RELATED INN [ChemIDplus] synonym: "triaziquone" RELATED INN [WHO_MedNet] synonym: "triaziquone" RELATED INN [KEGG_DRUG] synonym: "Triaziquonum" RELATED INN [ChemIDplus] synonym: "Triethyleneaminobenzoquinone" RELATED [ChemIDplus] synonym: "Tris(1-aziridinyl)-p-benzoquinone" RELATED [ChemIDplus] synonym: "Tris(aziridinyl)-p-benzoquinone" RELATED [NIST_Chemistry_WebBook] synonym: "Tris(aziridinyl)-para-benzoquinone" RELATED [KEGG_COMPOUND] synonym: "Tris(ethyleneimino)benzoquinone" RELATED [ChemIDplus] xref: CAS:68-76-8 {source="ChemIDplus"} xref: CAS:68-76-8 {source="NIST Chemistry WebBook"} xref: CAS:68-76-8 {source="KEGG COMPOUND"} xref: Drug_Central:4372 {source="DrugCentral"} xref: KEGG:C19542 xref: KEGG:D07254 xref: PMID:146335 {source="Europe PMC"} xref: PMID:20371239 {source="Europe PMC"} xref: PMID:362189 {source="Europe PMC"} xref: PMID:3672382 {source="Europe PMC"} xref: PMID:582920 {source="Europe PMC"} xref: PMID:624547 {source="Europe PMC"} xref: PMID:74416 {source="Europe PMC"} xref: Reaxys:238057 {source="Reaxys"} xref: Wikipedia:Triaziquone is_a: CHEBI:132124 ! 1,4-benzoquinones is_a: CHEBI:22681 ! aziridines relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H13N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PXSOHRWMIRDKMP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.25050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.10078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1" xsd:string [Term] id: CHEBI:27092 name: tricarboxylic acid trianion namespace: chebi_ontology subset: 3_STAR synonym: "tricarboxylate" RELATED [ChEBI] synonym: "tricarboxylates" RELATED [ChEBI] synonym: "tricarboxylic acid trianions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:38717 ! carboxylic acid trianion [Term] id: CHEBI:27093 name: tricarboxylic acid namespace: chebi_ontology def: "An oxoacid containing three carboxy groups." [] subset: 3_STAR synonym: "Tricarbonsaeure" RELATED [ChEBI] synonym: "tricarboxylic acids" RELATED [ChEBI] synonym: "Trikarbonsaeure" RELATED [ChEBI] xref: Wikipedia:Tricarboxylic_acid is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35753 ! tricarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.99296" xsd:string [Term] id: CHEBI:27096 name: trichlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions." [] subset: 3_STAR synonym: "Trichlorbenzol" RELATED [ChEBI] synonym: "trichlorobenzene" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Trichlorobenzene is_a: CHEBI:23132 ! chlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.93003" xsd:string [Term] id: CHEBI:27102 name: trichlorophenol namespace: chebi_ontology def: "Any one of the six possible isomers of trichlorophenol." [] subset: 3_STAR xref: Wikipedia:Trichlorophenol is_a: CHEBI:15258 ! trichlorophenols [Term] id: CHEBI:27131 name: trimethylarsine oxide namespace: chebi_ontology subset: 3_STAR synonym: "(CH3)3As=O" RELATED [IUPAC] synonym: "trimethylarsane oxide" EXACT IUPAC_NAME [IUPAC] synonym: "trimethylarsine oxide" EXACT [UM-BBD] xref: Beilstein:1734788 {source="Beilstein"} xref: CAS:4964-14-1 {source="ChemIDplus"} xref: CAS:4964-14-1 {source="NIST Chemistry WebBook"} xref: Gmelin:164299 {source="Gmelin"} xref: UM-BBD_compID:c0754 {source="UM-BBD"} is_a: CHEBI:35843 ! arsine oxides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H9AsO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWOWJQPAYGEFFK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.02456" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.98693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As](C)(C)=O" xsd:string [Term] id: CHEBI:27134 name: trimethylxanthine namespace: chebi_ontology subset: 3_STAR synonym: "trimethylxanthines" RELATED [ChEBI] is_a: CHEBI:25348 ! methylxanthine property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27135 name: trinitrotoluene namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:27136 name: triol namespace: chebi_ontology def: "A chemical compound containing three hydroxy groups." [] subset: 3_STAR synonym: "triols" RELATED [ChEBI] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:27150 name: trisaccharide namespace: chebi_ontology subset: 3_STAR synonym: "trisaccharides" RELATED [ChEBI] xref: Wikipedia:Trisaccharide is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:27153 name: monoatomic trication namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic trications" RELATED [ChEBI] synonym: "trivalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:25430 ! monoatomic polycation is_a: CHEBI:64712 ! trivalent inorganic cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*+3]" xsd:string [Term] id: CHEBI:27162 name: tryptamines namespace: chebi_ontology def: "Tryptamine and its substitution derivatives." [] subset: 3_STAR is_a: CHEBI:24828 ! indoles property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27171 name: organic heterobicyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterobicyclic compounds" RELATED [ChEBI] synonym: "organic heterobicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33672 ! heterobicyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27177 name: L-tyrosine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of L-tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-tyrosine by a heteroatom." [] subset: 3_STAR synonym: "L-tyrosine derivatives" RELATED [ChEBI] is_a: CHEBI:62761 ! tyrosine derivative is_a: CHEBI:84144 ! L-phenylalanine derivative relationship: has_functional_parent CHEBI:17895 ! L-tyrosine [Term] id: CHEBI:27207 name: univalent carboacyl group namespace: chebi_ontology def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] subset: 3_STAR synonym: "univalent acyl group" RELATED [ChEBI] synonym: "univalent carboacyl groups" RELATED [ChEBI] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:27208 name: unsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing at least one C=C or C#C bond." [] subset: 3_STAR synonym: "alkene acid" RELATED [ChEBI] synonym: "olefinic acid" RELATED [ChEBI] synonym: "unsaturated fatty acids" RELATED [LIPID_MAPS] synonym: "unsaturated fatty acids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA0103 {source="LIPID MAPS"} xref: PMID:5322381 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:2580 ! unsaturated fatty acid anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27266 name: valine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group." [] subset: 3_STAR synonym: "2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "DL-valine" RELATED [ChEBI] synonym: "Hval" RELATED [IUPAC] synonym: "Valin" RELATED [ChEBI] synonym: "valina" RELATED [ChEBI] synonym: "valine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506689 {source="Beilstein"} xref: CAS:516-06-3 {source="ChemIDplus"} xref: CAS:516-06-3 {source="NIST Chemistry WebBook"} xref: CAS:516-06-3 {source="KEGG COMPOUND"} xref: Gmelin:49877 {source="Gmelin"} xref: KEGG:C16436 xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:506689 {source="Reaxys"} xref: Wikipedia:Valine is_a: CHEBI:22918 ! branched-chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30353 ! isopropyl group relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32859 ! valinate relationship: is_conjugate_base_of CHEBI:32860 ! valinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(N)C(O)=O" xsd:string [Term] id: CHEBI:27267 name: valine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of valine by a heteroatom. The definition normally excludes peptides containing valine residues." [] subset: 3_STAR is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:27266 ! valine [Term] id: CHEBI:27273 name: vanadic acid namespace: chebi_ontology subset: 3_STAR synonym: "[VO(OH)3]" RELATED [IUPAC] synonym: "H3VO4" RELATED [IUPAC] synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC] synonym: "Vanadiumsaeure" RELATED [ChEBI] xref: Gmelin:82029 {source="Gmelin"} is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:36265 ! transition element oxoacid relationship: is_conjugate_acid_of CHEBI:35169 ! dihydrogenvanadate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQEVDHBJGNOKKO-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.96292" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.94709" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[V](=O)(O[H])O[H]" xsd:string [Term] id: CHEBI:27275 name: vanadium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "vanadium compounds" RELATED [ChEBI] synonym: "vanadium molecular entities" RELATED [ChEBI] synonym: "vanadium molecular entity" EXACT [ChEBI] is_a: CHEBI:33746 ! vanadium group molecular entity relationship: has_part CHEBI:27698 ! vanadium atom [Term] id: CHEBI:27283 name: very long-chain fatty acid namespace: chebi_ontology def: "A fatty acid which has a chain length greater than C22. Very long-chain fatty acids which have a chain length greater than C27 are also known as ultra-long-chain fatty acids." [] subset: 3_STAR synonym: "higher fatty acid" RELATED [ChEBI] synonym: "very long-chain fatty acids" RELATED [ChEBI] synonym: "VLCFA" RELATED [ChEBI] synonym: "VLCFAs" RELATED [ChEBI] xref: LIPID_MAPS_instance:LMFA01010025 {source="LIPID MAPS"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58950 ! very long-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:27300 name: vitamin D namespace: chebi_ontology def: "Any member of a group of fat-soluble hydroxy seco-steroids that exhibit biological activity against vitamin D deficiency. Vitamin D can be obtained from sun exposure, food and supplements and is biologically inactive and converted into the biologically active calcitriol via double hydroxylation in the body." [] subset: 3_STAR synonym: "D vitamins" RELATED [ChEBI] synonym: "vitamin D vitamer" RELATED [ChEBI] synonym: "vitamin D vitamers" RELATED [ChEBI] synonym: "vitamin Ds" RELATED [ChEBI] synonym: "vitamins D" RELATED [ChEBI] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3752 xref: MetaCyc:Vitamin-D xref: Wikipedia:Vitamin_D is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:36853 ! hydroxy seco-steroid is_a: FOODON:03413751 ! food supplements, vitamin substances (ec) relationship: has_role CHEBI:24020 ! fat-soluble vitamin (role) property_value: IAO:0000118 "vitamin d" 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:27306 name: vitamin B6 namespace: chebi_ontology def: "Any member of the group of pyridines that exhibit biological activity against vitamin B6 deficiency. Vitamin B6 deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B6 consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-6" RELATED [JCBN] synonym: "Vitamin B6" EXACT [ChEBI] synonym: "vitamin B6 vitamer" RELATED [ChEBI] synonym: "vitamin B6 vitamers" RELATED [ChEBI] synonym: "vitamina B6" RELATED [ChEBI] synonym: "vitamine B6" RELATED [ChEBI] synonym: "vitamins B6" RELATED [ChEBI] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3759 is_a: CHEBI:26421 ! pyridines is_a: CHEBI:75769 ! B vitamin property_value: IAO:0000118 "vitamin b6" 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:27311 name: volatile oil component namespace: chebi_ontology def: "Any plant metabolite that is found naturally as a component of a volatile oil." [] subset: 3_STAR synonym: "essential oil component" RELATED [ChEBI] synonym: "essential oil components" RELATED [ChEBI] synonym: "ethereal oil component" RELATED [ChEBI] synonym: "ethereal oil components" RELATED [ChEBI] synonym: "volatile oil components" RELATED [ChEBI] xref: Wikipedia:Essential_oil is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:27314 name: water-soluble vitamin (role) namespace: chebi_ontology def: "Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine." [] subset: 3_STAR synonym: "wasserloesliche Vitamine" RELATED [ChEBI] synonym: "water-soluble vitamin" RELATED [ChEBI] synonym: "water-soluble vitamins" RELATED [ChEBI] is_a: CHEBI:33229 ! vitamin (role) [Term] id: CHEBI:27338 name: xylene namespace: chebi_ontology subset: 3_STAR synonym: "dimethylbenzene" RELATED [IUPAC] synonym: "Dimethylbenzol" RELATED [ChEBI] synonym: "methyl toluene" RELATED [ChemIDplus] synonym: "methyltoluene" RELATED [ChemIDplus] synonym: "xileno" RELATED [ChEBI] synonym: "xilenos" RELATED [ChEBI] synonym: "xylene" EXACT IUPAC_NAME [IUPAC] synonym: "xylene" EXACT [ChEBI] synonym: "xylenes" RELATED [ChemIDplus] synonym: "Xylol" RELATED [ChemIDplus] synonym: "Xylole" RELATED [ChemIDplus] xref: CAS:1330-20-7 {source="ChemIDplus"} xref: CAS:1330-20-7 {source="KEGG COMPOUND"} xref: KEGG:C19551 xref: Wikipedia:Xylene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:38975 ! methylbenzene 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/mass "106.165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.07825" xsd:string [Term] id: CHEBI:27358 name: yohimban alkaloid namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:65323 ! monoterpenoid indole alkaloid [Term] id: CHEBI:27363 name: zinc atom namespace: chebi_ontology subset: 3_STAR synonym: "30Zn" RELATED [IUPAC] synonym: "cinc" RELATED [ChEBI] synonym: "zinc" EXACT IUPAC_NAME [IUPAC] synonym: "zinc" RELATED [ChEBI] synonym: "zincum" RELATED [ChEBI] synonym: "Zink" RELATED [ChEBI] synonym: "Zn" RELATED [IUPAC] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:7440-66-6 {source="ChemIDplus"} xref: CAS:7440-66-6 {source="KEGG COMPOUND"} xref: Gmelin:16321 {source="Gmelin"} xref: KEGG:C00038 xref: PDBeChem:ZN xref: WebElements:Zn is_a: CHEBI:33340 ! zinc group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCHKCACWOHOZIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.39000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.92914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zn]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27364 name: zinc molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc compounds" RELATED [ChEBI] synonym: "zinc molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:27363 ! zinc atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27365 name: zinc ion namespace: chebi_ontology subset: 3_STAR synonym: "zinc ion" EXACT [ChEBI] synonym: "zinc ions" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:27369 name: zwitterion namespace: chebi_ontology def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] subset: 3_STAR synonym: "compose zwitterionique" RELATED [IUPAC] synonym: "compuestos zwitterionicos" RELATED [IUPAC] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC] synonym: "zwitteriones" RELATED [IUPAC] synonym: "zwitterionic compounds" RELATED [IUPAC] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51151 ! dipolar compound [Term] id: CHEBI:27376 name: methanesulfonic acid namespace: chebi_ontology alt_id: CHEBI:6813 def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl." [] subset: 3_STAR synonym: "Methanesulfonic acid" EXACT [KEGG_COMPOUND] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Methansulfonsaeure" RELATED [ChEBI] synonym: "methylsulfonic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1446024 {source="Beilstein"} xref: CAS:75-75-2 {source="KEGG COMPOUND"} xref: CAS:75-75-2 {source="ChemIDplus"} xref: CAS:75-75-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1681 {source="Gmelin"} xref: KEGG:C11145 xref: MetaCyc:CPD-3746 xref: PMID:24304088 {source="Europe PMC"} xref: PMID:24593036 {source="Europe PMC"} xref: Reaxys:1446024 {source="Reaxys"} xref: Wikipedia:Methanesulfonic_acid is_a: CHEBI:47901 ! alkanesulfonic acid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:25224 ! methanesulfonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFVFQIVMOAPDHO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.10666" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.98812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(O)(=O)=O" xsd:string [Term] id: CHEBI:27385 name: tetrachloromethane namespace: chebi_ontology alt_id: CHEBI:23015 alt_id: CHEBI:3400 def: "A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups." [] subset: 3_STAR synonym: "Carbon tetrachloride" RELATED [KEGG_COMPOUND] synonym: "CCl4" RELATED [IUPAC] synonym: "Kohlenstofftetrachlorid" RELATED [ChEBI] synonym: "Tetra" RELATED [ChEBI] synonym: "tetrachloridocarbon" RELATED [IUPAC] synonym: "Tetrachlorkohlenstoff" RELATED [ChEBI] synonym: "Tetrachlormethan" RELATED [NIST_Chemistry_WebBook] synonym: "Tetrachloromethane" EXACT [KEGG_COMPOUND] synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1098295 {source="Beilstein"} xref: CAS:56-23-5 {source="ChemIDplus"} xref: CAS:56-23-5 {source="NIST Chemistry WebBook"} xref: CAS:56-23-5 {source="KEGG COMPOUND"} xref: Drug_Central:3067 {source="DrugCentral"} xref: Gmelin:2347 {source="Gmelin"} xref: HMDB:HMDB0031330 xref: KEGG:C07561 xref: LINCS:LSM-37019 xref: PMID:24395137 {source="Europe PMC"} xref: PMID:24726765 {source="Europe PMC"} xref: PPDB:1350 xref: Reaxys:1098295 {source="Reaxys"} xref: UM-BBD_compID:c0486 {source="UM-BBD"} xref: Wikipedia:Carbon_Tetrachloride is_a: CHEBI:23148 ! chloromethanes is_a: CHEBI:39226 ! chlorocarbon relationship: has_role CHEBI:50908 ! hepatotoxic 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 "CCl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CCl4/c2-1(3,4)5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZGDMQKNWNREIO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.82300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.87541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:27405 name: streptidine namespace: chebi_ontology alt_id: CHEBI:26781 alt_id: CHEBI:9280 def: "An amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups." [] subset: 3_STAR synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus] synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI] synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-bis(aminoiminomethyl)streptamine" RELATED [ChEBI] synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI] synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus] synonym: "streptidin" RELATED [ChemIDplus] synonym: "Streptidine" EXACT [KEGG_COMPOUND] xref: CAS:85-17-6 {source="ChemIDplus"} xref: CAS:85-17-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0258506 xref: KEGG:C00837 xref: MetaCyc:CPD-10148 xref: PMID:11642734 {source="Europe PMC"} xref: PMID:15736038 {source="Europe PMC"} xref: PMID:16956741 {source="Europe PMC"} xref: PMID:17011831 {source="Europe PMC"} xref: PMID:17609790 {source="Europe PMC"} xref: PMID:6076630 {source="Europe PMC"} xref: Reaxys:2816623 {source="Reaxys"} is_a: CHEBI:24436 ! guanidines is_a: CHEBI:61689 ! amino cyclitol relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_base_of CHEBI:184376 ! streptidine(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H18N6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MSXMXWJPFIDEMT-FAEUDGQSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "262.26630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "262.13895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O" xsd:string [Term] id: CHEBI:27417 name: p-xylene namespace: chebi_ontology alt_id: CHEBI:10633 alt_id: CHEBI:25832 alt_id: CHEBI:45248 def: "A xylene with methyl groups at positions 1 and 4." [] subset: 3_STAR synonym: "1,4-Dimethylbenzene" RELATED [KEGG_COMPOUND] synonym: "1,4-Dimethylbenzol" RELATED [ChEBI] synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC] synonym: "4-methyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "4-xylene" RELATED [ChemIDplus] synonym: "p-dimethylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "p-Methyltoluene" RELATED [KEGG_COMPOUND] synonym: "p-Xylene" EXACT [KEGG_COMPOUND] synonym: "p-xylene" EXACT [UniProt] synonym: "p-Xylol" RELATED [NIST_Chemistry_WebBook] synonym: "PARA-XYLENE" RELATED [PDBeChem] synonym: "para-xylene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1901563 {source="Beilstein"} xref: CAS:106-42-3 {source="NIST Chemistry WebBook"} xref: CAS:106-42-3 {source="ChemIDplus"} xref: CAS:106-42-3 {source="KEGG COMPOUND"} xref: DrugBank:DB03463 xref: Gmelin:2697 {source="Gmelin"} xref: HMDB:HMDB0059924 xref: KEGG:C06756 xref: MetaCyc:CPD-1422 xref: PDBeChem:PXY xref: PMID:23316419 {source="Europe PMC"} xref: PMID:24028095 {source="Europe PMC"} xref: Reaxys:1901563 {source="Reaxys"} xref: UM-BBD_compID:c0083 {source="UM-BBD"} xref: Wikipedia:P-Xylene is_a: CHEBI:27338 ! xylene 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/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "URLKBWYHVLBVBO-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 "Cc1ccc(C)cc1" xsd:string [Term] id: CHEBI:27452 name: styrene namespace: chebi_ontology alt_id: CHEBI:26796 alt_id: CHEBI:9296 def: "A vinylarene that is benzene carrying a vinyl group. It has been isolated from the benzoin resin produced by Styrax species." [] subset: 3_STAR synonym: "ethenylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "phenylethene" RELATED [NIST_Chemistry_WebBook] synonym: "Phenylethylene" RELATED [KEGG_COMPOUND] synonym: "Styren" RELATED [NIST_Chemistry_WebBook] synonym: "Styrene" EXACT [KEGG_COMPOUND] synonym: "styrene" EXACT [UniProt] synonym: "styrene" EXACT IUPAC_NAME [IUPAC] synonym: "Styrol" RELATED [NIST_Chemistry_WebBook] synonym: "vinylbenzene" RELATED [ChEBI] xref: Beilstein:1071236 {source="Beilstein"} xref: CAS:100-42-5 {source="ChemIDplus"} xref: CAS:100-42-5 {source="NIST Chemistry WebBook"} xref: CAS:100-42-5 {source="KEGG COMPOUND"} xref: Gmelin:2991 {source="Gmelin"} xref: HMDB:HMDB0034240 xref: KEGG:C07083 xref: MetaCyc:CPD-1092 xref: PMID:11934013 {source="Europe PMC"} xref: PMID:24320693 {source="Europe PMC"} xref: Reaxys:1071236 {source="Reaxys"} xref: UM-BBD_compID:c0115 {source="UM-BBD"} xref: Wikipedia:Styrene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:26799 ! styrenes is_a: CHEBI:51324 ! vinylarene relationship: has_role CHEBI:25435 ! mutagen 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 "C8H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PPBRXRYQALVLMV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.14912" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=Cc1ccccc1" xsd:string [Term] id: CHEBI:27454 name: 1-chloro-2,2-bis(4'-chlorophenyl)ethylene namespace: chebi_ontology alt_id: CHEBI:19035 alt_id: CHEBI:619 def: "A chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups." [] subset: 3_STAR synonym: "1,1-bis(4-chlorophenyl)-2-chloroethylene" RELATED [ChEBI] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethene" RELATED [ChemIDplus] synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethylene" RELATED [ChemIDplus] synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG_COMPOUND] synonym: "1-Chloro-2,2-bis(p-chlorophenyl)ethylene" RELATED [ChemIDplus] synonym: "2,2-Bis(4-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus] synonym: "2,2-Bis(p-chlorophenyl)-1-chloroethylene" RELATED [ChemIDplus] synonym: "4,4'-DDMU" RELATED [ChEBI] synonym: "DDMU" RELATED [KEGG_COMPOUND] xref: Beilstein:1461623 {source="Beilstein"} xref: CAS:1022-22-6 {source="ChemIDplus"} xref: CAS:1022-22-6 {source="KEGG COMPOUND"} xref: KEGG:C06637 xref: PMID:21792584 {source="Europe PMC"} xref: PMID:23146667 {source="Europe PMC"} xref: Reaxys:1461623 {source="Reaxys"} xref: UM-BBD_compID:c0430 {source="UM-BBD"} is_a: CHEBI:23155 ! chlorophenylethylene is_a: CHEBI:83403 ! monochlorobenzenes 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 "C14H9Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LNKQQZFLNUVWQQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "283.58000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.97698" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:27455 name: trichloroacetate namespace: chebi_ontology alt_id: CHEBI:27094 def: "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid." [] subset: 3_STAR synonym: "2,2,2-trichloroacetate" RELATED [ChEBI] synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "trichloroacetate anion" RELATED [ChEBI] synonym: "trichloroacetate(1-)" RELATED [ChemIDplus] synonym: "trichloroacetic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3588433 {source="Beilstein"} xref: CAS:14357-05-2 {source="ChemIDplus"} xref: Gmelin:200855 {source="Gmelin"} xref: MetaCyc:CPD-9675 xref: Reaxys:3588433 {source="Reaxys"} xref: UM-BBD_compID:c0016 {source="UM-BBD"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: is_conjugate_base_of CHEBI:30956 ! trichloroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2Cl3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNJBWRMUSHSURL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.37830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.89694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:27470 name: folic acid namespace: chebi_ontology alt_id: CHEBI:24075 alt_id: CHEBI:42610 alt_id: CHEBI:5140 alt_id: CHEBI:569217 def: "An N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation." [] comment: LanguaL curation note: Used when folic acid is added at any level. Always use this term for enriched flour or rice, enriched bakery products, and enriched macaroni or noodle products. (21 CFR 137. 610(a), 21 CFR 136.115(a)(1), and others). subset: 3_STAR synonym: "(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioic acid" RELATED [IUPAC] synonym: "Acfol" RELATED BRAND_NAME [ChemIDplus] synonym: "acide folique" RELATED INN [WHO_MedNet] synonym: "acido folico" RELATED INN [WHO_MedNet] synonym: "acidum folicum" RELATED INN [WHO_MedNet] synonym: "b9 folate" RELATED [] synonym: "Folate" RELATED [KEGG_COMPOUND] synonym: "folic acid" RELATED INN [WHO_MedNet] synonym: "Folicet" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Folsaeure" RELATED [ChEBI] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" RELATED [PDBeChem] synonym: "N-pteroyl-L-glutamic acid" RELATED [ChEBI] synonym: "PGA" RELATED [NIST_Chemistry_WebBook] synonym: "PteGlu" RELATED [NIST_Chemistry_WebBook] synonym: "pteroyl-L-glutamic acid" RELATED [ChemIDplus] synonym: "pteroyl-L-monoglutamic acid" RELATED [ChemIDplus] synonym: "pteroylglutamic acid" RELATED [KEGG_COMPOUND] synonym: "pteroylmonoglutamic acid" RELATED [ChemIDplus] synonym: "vitamin B11" RELATED [ChemIDplus] synonym: "vitamin B9" RELATED [ChemIDplus] synonym: "vitamin Bc" RELATED [ChemIDplus] synonym: "vitamin Be" RELATED [ChemIDplus] synonym: "vitamin M" RELATED [ChemIDplus] xref: AGR:IND606960789 {source="Europe PMC"} xref: Beilstein:100781 {source="Beilstein"} xref: CAS:59-30-3 {source="KEGG COMPOUND"} xref: CAS:59-30-3 {source="NIST Chemistry WebBook"} xref: CAS:59-30-3 {source="ChemIDplus"} xref: Chemspider:5815 xref: Drug_Central:1231 {source="DrugCentral"} xref: DrugBank:DB00158 xref: FooDB:FDB014504 xref: HMDB:HMDB0000121 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3760 xref: KEGG:C00504 xref: KEGG:D00070 xref: KNApSAcK:C00001539 xref: LINCS:LSM-5355 xref: MetaCyc:CPD-12826 xref: PDBeChem:FOL xref: PMID:10138938 {source="Europe PMC"} xref: PMID:10897644 {source="Europe PMC"} xref: PMID:10958818 {source="Europe PMC"} xref: PMID:11261364 {source="Europe PMC"} xref: PMID:11451208 {source="Europe PMC"} xref: PMID:11959400 {source="Europe PMC"} xref: PMID:14387833 {source="Europe PMC"} xref: PMID:15321809 {source="Europe PMC"} xref: PMID:15523939 {source="Europe PMC"} xref: PMID:15754725 {source="Europe PMC"} xref: PMID:15797531 {source="Europe PMC"} xref: PMID:15797685 {source="Europe PMC"} xref: PMID:15831910 {source="Europe PMC"} xref: PMID:15990733 {source="Europe PMC"} xref: PMID:16093404 {source="Europe PMC"} xref: PMID:16277678 {source="Europe PMC"} xref: PMID:16380297 {source="Europe PMC"} xref: PMID:16871332 {source="Europe PMC"} xref: PMID:17784727 {source="Europe PMC"} xref: PMID:18788725 {source="ChEMBL"} xref: PMID:19121630 {source="Europe PMC"} xref: PMID:19335717 {source="Europe PMC"} xref: PMID:19355913 {source="Europe PMC"} xref: PMID:24650098 {source="Europe PMC"} xref: PMID:33624660 {source="Europe PMC"} xref: PMID:33965562 {source="Europe PMC"} xref: PMID:33968971 {source="Europe PMC"} xref: PMID:34207319 {source="Europe PMC"} xref: PMID:34219855 {source="Europe PMC"} xref: PMID:7738698 {source="Europe PMC"} xref: PMID:8235383 {source="Europe PMC"} xref: PMID:9040515 {source="Europe PMC"} xref: PMID:9420019 {source="Europe PMC"} xref: PMID:9565830 {source="Europe PMC"} xref: PMID:9683174 {source="Europe PMC"} xref: PMID:9781393 {source="Europe PMC"} xref: PMID:9808640 {source="Europe PMC"} xref: PMID:9808641 {source="Europe PMC"} xref: Reaxys:100781 {source="Reaxys"} xref: Wikipedia:Folic_Acid is_a: CHEBI:37445 ! folic acids is_a: CHEBI:51569 ! N-acyl-amino acid relationship: has_functional_parent CHEBI:38794 ! pteroic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:62501 ! folate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H19N7O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVBPIULPVIDEAO-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "441.39750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "441.13968" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1" xsd:string property_value: IAO:0000118 "folic 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:27477 name: D-valine namespace: chebi_ontology alt_id: CHEBI:21112 alt_id: CHEBI:4261 def: "The D-enantiomer of valine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-methylbutanoic acid" RELATED [IUPAC] synonym: "(R)-2-Amino-3-methylbutyric acid" RELATED [KEGG_COMPOUND] synonym: "(R)-valine" RELATED [NIST_Chemistry_WebBook] synonym: "D-Valin" RELATED [ChEBI] synonym: "D-Valine" EXACT [KEGG_COMPOUND] synonym: "D-valine" EXACT IUPAC_NAME [IUPAC] synonym: "DVA" RELATED [PDBeChem] xref: Beilstein:1721135 {source="Beilstein"} xref: CAS:640-68-6 {source="NIST Chemistry WebBook"} xref: CAS:640-68-6 {source="KEGG COMPOUND"} xref: CAS:640-68-6 {source="ChemIDplus"} xref: Gmelin:82413 {source="Gmelin"} xref: KEGG:C06417 xref: MetaCyc:CPD-3642 xref: PDBeChem:DVA xref: PMID:13465080 {source="Europe PMC"} xref: PMID:23085840 {source="Europe PMC"} xref: PMID:236834 {source="Europe PMC"} xref: PMID:7118128 {source="Europe PMC"} xref: Reaxys:1721135 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27266 ! valine relationship: is_conjugate_acid_of CHEBI:32855 ! D-valinate relationship: is_conjugate_base_of CHEBI:32856 ! D-valinium relationship: is_enantiomer_of CHEBI:16414 ! L-valine relationship: is_tautomer_of CHEBI:74338 ! D-valine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@@H](N)C(O)=O" xsd:string [Term] id: CHEBI:27496 name: simazine namespace: chebi_ontology alt_id: CHEBI:26679 alt_id: CHEBI:9146 def: "A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6." [] subset: 3_STAR synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" RELATED [ChemIDplus] synonym: "2-chloro-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" RELATED [ChemIDplus] synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus] synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "Gesatop" RELATED [ChemIDplus] synonym: "Princep" RELATED [ChemIDplus] synonym: "Simanex" RELATED [ChemIDplus] synonym: "Simazine" EXACT [KEGG_COMPOUND] xref: Beilstein:10895 {source="Beilstein"} xref: CAS:122-34-9 {source="ChemIDplus"} xref: CAS:122-34-9 {source="NIST Chemistry WebBook"} xref: CAS:122-34-9 {source="KEGG COMPOUND"} xref: KEGG:C11172 xref: LINCS:LSM-19997 xref: MetaCyc:CPD-9355 xref: Pesticides:simazine {source="Alan Wood's Pesticides"} xref: PMID:12791541 {source="Europe PMC"} xref: PMID:14640584 {source="Europe PMC"} xref: PMID:15149137 {source="Europe PMC"} xref: PMID:19101008 {source="Europe PMC"} xref: PPDB:592 xref: Reaxys:10895 {source="Reaxys"} xref: UM-BBD_compID:c0254 {source="UM-BBD"} xref: Wikipedia:Simazine is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine 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 "C7H12ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODCWYMIRDDJXKW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "201.65658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.07812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(Cl)nc(NCC)n1" xsd:string [Term] id: CHEBI:27500 name: 4-aminobenzenesulfonic acid namespace: chebi_ontology alt_id: CHEBI:1782 def: "An aminobenzenesulfonic acid that is aniline sulfonated at the para-position." [] subset: 3_STAR synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG_COMPOUND] synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "aniline-p-sulfonic acid" RELATED [NIST_Chemistry_WebBook] synonym: "aniline-p-sulphonic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-Aminobenzenesulfonic acid" RELATED [KEGG_COMPOUND] synonym: "p-aminophenylsulfonic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Sulfanilic acid" RELATED [KEGG_COMPOUND] synonym: "Sulfanilsaeure" RELATED [ChEBI] synonym: "sulphanilic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:908765 {source="Beilstein"} xref: CAS:121-57-3 {source="NIST Chemistry WebBook"} xref: CAS:121-57-3 {source="ChemIDplus"} xref: CAS:121-57-3 {source="KEGG COMPOUND"} xref: Drug_Central:3562 {source="DrugCentral"} xref: Gmelin:101735 {source="Gmelin"} xref: KEGG:C06335 xref: MetaCyc:CPD-10427 xref: PMID:22764117 {source="Europe PMC"} xref: PMID:2434548 {source="Europe PMC"} xref: PMID:24435205 {source="Europe PMC"} xref: PMID:25259503 {source="Europe PMC"} xref: PMID:7200051 {source="Europe PMC"} xref: Reaxys:908765 {source="Reaxys"} xref: Wikipedia:Sulfanilic_acid is_a: CHEBI:33557 ! aminobenzenesulfonic acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:76206 ! xenobiotic metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:20313 ! 4-aminobenzenesulfonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVBSAKJJOYLTQU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.19000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.01466" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S(O)(=O)=O" xsd:string [Term] id: CHEBI:27518 name: acetylene namespace: chebi_ontology alt_id: CHEBI:22199 alt_id: CHEBI:2419 alt_id: CHEBI:42285 subset: 3_STAR synonym: "[CH(CH)]" RELATED [MolBase] synonym: "Acetylen" RELATED [ChemIDplus] synonym: "Acetylene" EXACT [KEGG_COMPOUND] synonym: "acetylene" EXACT [IUPAC] synonym: "acetylene" EXACT IUPAC_NAME [IUPAC] synonym: "acetylene" EXACT [UniProt] synonym: "Azetylen" RELATED [ChEBI] synonym: "C2H2" RELATED [NIST_Chemistry_WebBook] synonym: "CH#CH" RELATED [IUPAC] synonym: "Ethin" RELATED [ChEBI] synonym: "Ethyne" RELATED [KEGG_COMPOUND] synonym: "ethyne" EXACT IUPAC_NAME [IUPAC] synonym: "ethyne" RELATED [ChEBI] synonym: "HC#CH" RELATED [ChEBI] synonym: "HCCH" RELATED [ChEBI] synonym: "Narcylen" RELATED [ChemIDplus] synonym: "vinylene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:906677 {source="Beilstein"} xref: CAS:74-86-2 {source="KEGG COMPOUND"} xref: CAS:74-86-2 {source="NIST Chemistry WebBook"} xref: CAS:74-86-2 {source="ChemIDplus"} xref: Gmelin:210 {source="Gmelin"} xref: KEGG:C01548 xref: MolBase:936 xref: UM-BBD_compID:c0526 {source="UM-BBD"} is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:22339 ! alkyne is_a: CHEBI:73477 ! terminal acetylenic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2/c1-2/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSFWRNGVRCDJHI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.03728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.01565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#C" xsd:string [Term] id: CHEBI:27532 name: L-cysteine thioether namespace: chebi_ontology alt_id: CHEBI:23510 alt_id: CHEBI:4051 def: "Any L-cysteine derivative obtained by conversion of the thiol group into a sulfide." [] subset: 3_STAR synonym: "cysteine thioether" RELATED [ChEBI] synonym: "L-cysteine thioethers" RELATED [ChEBI] is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:47910 ! S-substituted L-cysteine [Term] id: CHEBI:27560 name: boron atom namespace: chebi_ontology alt_id: CHEBI:22915 alt_id: CHEBI:3152 subset: 3_STAR synonym: "5B" RELATED [IUPAC] synonym: "B" RELATED [KEGG_COMPOUND] synonym: "Bor" RELATED [ChEBI] synonym: "boracium" RELATED [ChEBI] synonym: "bore" RELATED [ChEBI] synonym: "boro" RELATED [ChEBI] synonym: "Boron" RELATED [KEGG_COMPOUND] synonym: "boron" EXACT IUPAC_NAME [IUPAC] synonym: "boron" RELATED [ChEBI] xref: CAS:7440-42-8 {source="ChemIDplus"} xref: CAS:7440-42-8 {source="KEGG COMPOUND"} xref: KEGG:C06266 xref: WebElements:B is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33317 ! boron group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "B" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/B" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOXJGFHDIHLPTG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "10.81100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "11.00930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[B]" xsd:string [Term] id: CHEBI:27561 name: oxirane namespace: chebi_ontology alt_id: CHEBI:24001 alt_id: CHEBI:4900 def: "A saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom." [] subset: 3_STAR synonym: "1,2-Epoxyaethan" RELATED [ChemIDplus] synonym: "1,2-epoxyethane" RELATED [NIST_Chemistry_WebBook] synonym: "Aethylenoxid" RELATED [ChemIDplus] synonym: "Amprolene" RELATED [ChemIDplus] synonym: "Anprolene" RELATED [NIST_Chemistry_WebBook] synonym: "Anproline" RELATED [ChemIDplus] synonym: "Dihydrooxirene" RELATED [ChemIDplus] synonym: "Dimethylene oxide" RELATED [ChemIDplus] synonym: "epoxyethane" RELATED [NIST_Chemistry_WebBook] synonym: "ethene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylene oxide" RELATED [KEGG_COMPOUND] synonym: "ETO" RELATED [ChemIDplus] synonym: "Oxacyclopropane" RELATED [ChemIDplus] synonym: "Oxane" RELATED [ChemIDplus] synonym: "Oxidoethane" RELATED [ChemIDplus] synonym: "oxirane" EXACT IUPAC_NAME [IUPAC] synonym: "oxyde d'ethylene" RELATED [ChemIDplus] synonym: "Oxyfume" RELATED [ChEBI] xref: Beilstein:102378 {source="Beilstein"} xref: CAS:75-21-8 {source="NIST Chemistry WebBook"} xref: CAS:75-21-8 {source="KEGG COMPOUND"} xref: CAS:75-21-8 {source="ChemIDplus"} xref: Gmelin:676 {source="Gmelin"} xref: HMDB:HMDB0031305 xref: KEGG:C06548 xref: KEGG:D03474 xref: PMID:11437638 {source="Europe PMC"} xref: PMID:24313866 {source="Europe PMC"} xref: PMID:24882394 {source="Europe PMC"} xref: PMID:25005741 {source="Europe PMC"} xref: PMID:3932500 {source="Europe PMC"} xref: Reaxys:102378 {source="Reaxys"} xref: UM-BBD_compID:c0527 {source="UM-BBD"} xref: Wikipedia:Oxirane is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38104 ! oxacycle relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50904 ! allergen 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 "C2H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O/c1-2-3-1/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IAYPIBMASNFSPL-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 "C1CO1" xsd:string [Term] id: CHEBI:27563 name: arsenic atom namespace: chebi_ontology alt_id: CHEBI:22630 alt_id: CHEBI:2845 subset: 3_STAR synonym: "33As" RELATED [IUPAC] synonym: "Arsen" RELATED [ChemIDplus] synonym: "Arsenic" RELATED [KEGG_COMPOUND] synonym: "arsenic" EXACT IUPAC_NAME [IUPAC] synonym: "arsenic" RELATED [ChEBI] synonym: "arsenico" RELATED [ChEBI] synonym: "arsenicum" RELATED [ChEBI] synonym: "As" RELATED [KEGG_COMPOUND] xref: CAS:7440-38-2 {source="ChemIDplus"} xref: CAS:7440-38-2 {source="KEGG COMPOUND"} xref: KEGG:C06269 xref: WebElements:As is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "As" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/As" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RQNWIZPPADIBDY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.92160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.92159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[As]" xsd:string [Term] id: CHEBI:27568 name: selenium atom namespace: chebi_ontology alt_id: CHEBI:26627 alt_id: CHEBI:9091 subset: 3_STAR synonym: "34Se" RELATED [IUPAC] synonym: "Se" RELATED [IUPAC] synonym: "Selen" RELATED [ChemIDplus] synonym: "selenio" RELATED [ChEBI] synonym: "Selenium" RELATED [KEGG_COMPOUND] synonym: "selenium" EXACT IUPAC_NAME [IUPAC] synonym: "selenium" RELATED [ChEBI] xref: CAS:7782-49-2 {source="ChemIDplus"} xref: CAS:7782-49-2 {source="NIST Chemistry WebBook"} xref: DrugBank:DB11135 xref: FooDB:FDB013400 xref: HMDB:HMDB0001349 xref: KEGG:C01529 xref: WebElements:Se xref: Wikipedia:Selenium is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUGBHKTXTAQXES-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.96000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.91652" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Se]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:27570 name: histidine namespace: chebi_ontology alt_id: CHEBI:24598 alt_id: CHEBI:43118 alt_id: CHEBI:5733 def: "An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3." [] subset: 3_STAR synonym: "2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Amino-1H-imidazole-4-propionic acid" RELATED [KEGG_COMPOUND] synonym: "DL-Histidine" RELATED [KEGG_COMPOUND] synonym: "Histidin" RELATED [ChEBI] synonym: "histidina" RELATED [ChEBI] synonym: "Histidine" EXACT [KEGG_COMPOUND] synonym: "histidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:84087 {source="Beilstein"} xref: CAS:4998-57-6 {source="ChemIDplus"} xref: Gmelin:3656 {source="Gmelin"} xref: KEGG:C00768 xref: KNApSAcK:C00001363 xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:29286160 {source="Europe PMC"} xref: Reaxys:84087 {source="Reaxys"} xref: Wikipedia:Histidine is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_part CHEBI:50338 ! 1H-imidazol-4-ylmethyl group relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:32529 ! histidinate(1-) relationship: is_conjugate_base_of CHEBI:32531 ! histidinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "155.15468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1c[nH]cn1)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:27573 name: silicon atom namespace: chebi_ontology alt_id: CHEBI:26676 alt_id: CHEBI:9140 subset: 3_STAR synonym: "14Si" RELATED [IUPAC] synonym: "Si" RELATED [KEGG_COMPOUND] synonym: "Si" RELATED [IUPAC] synonym: "silicio" RELATED [ChEBI] synonym: "silicium" RELATED [ChEBI] synonym: "Silicon" RELATED [KEGG_COMPOUND] synonym: "silicon" EXACT IUPAC_NAME [IUPAC] synonym: "silicon" RELATED [ChEBI] synonym: "Silizium" RELATED [ChEBI] xref: CAS:7440-21-3 {source="ChemIDplus"} xref: KEGG:C06263 xref: WebElements:Si is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIMIQQOPSSXEZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.08550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.97693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Si]" xsd:string [Term] id: CHEBI:27577 name: phosphoramidate ester namespace: chebi_ontology alt_id: CHEBI:26050 alt_id: CHEBI:37718 alt_id: CHEBI:8144 def: "A phosphoric ester (phosphate) that has an NR2 instead of an OH group." [] subset: 3_STAR synonym: "Phosphoamide" RELATED [KEGG_COMPOUND] synonym: "phosphoramidate esters" RELATED [ChEBI] xref: KEGG:C01976 is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:27584 name: aldosterone namespace: chebi_ontology alt_id: CHEBI:22306 alt_id: CHEBI:2563 alt_id: CHEBI:40919 def: "A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney." [] subset: 3_STAR synonym: "(+)-aldosterone" RELATED [NIST_Chemistry_WebBook] synonym: "(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" RELATED [NIST_Chemistry_WebBook] synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" RELATED [KEGG_COMPOUND] synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC] synonym: "ALDOSTERONE" EXACT [PDBeChem] synonym: "Aldosterone" EXACT [KEGG_COMPOUND] synonym: "aldosterone" EXACT [UniProt] xref: Beilstein:3224996 {source="ChemIDplus"} xref: CAS:52-39-1 {source="ChemIDplus"} xref: CAS:52-39-1 {source="NIST Chemistry WebBook"} xref: CAS:52-39-1 {source="KEGG COMPOUND"} xref: Drug_Central:111 {source="DrugCentral"} xref: DrugBank:DB04630 xref: HMDB:HMDB0000037 xref: KEGG:C01780 xref: LINCS:LSM-42770 xref: LIPID_MAPS_instance:LMST02030026 {source="LIPID MAPS"} xref: PDBeChem:AS4 xref: PMID:10438974 {source="Europe PMC"} xref: Reaxys:3224996 {source="Reaxys"} xref: Wikipedia:Aldosterone is_a: CHEBI:131565 ! steroid aldehyde is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:25354 ! mineralocorticoid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:36887 ! 18-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: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/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PQSUYGKTWSAVDQ-ZVIOFETBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.44400" 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@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO" xsd:string [Term] id: CHEBI:27594 name: carbon atom namespace: chebi_ontology alt_id: CHEBI:23009 alt_id: CHEBI:3399 subset: 3_STAR synonym: "6C" RELATED [IUPAC] synonym: "C" RELATED [KEGG_COMPOUND] synonym: "C" RELATED [IUPAC] synonym: "Carbon" RELATED [KEGG_COMPOUND] synonym: "carbon" EXACT IUPAC_NAME [IUPAC] synonym: "carbon" RELATED [ChEBI] synonym: "carbone" RELATED [ChEBI] synonym: "carbonium" RELATED [ChEBI] synonym: "carbono" RELATED [ChEBI] synonym: "Kohlenstoff" RELATED [ChEBI] xref: CAS:7440-44-0 "KEGG COMPOUND" xref: CAS:7440-44-0 {source="ChemIDplus"} xref: CAS:7440-44-0 {source="KEGG COMPOUND"} xref: KEGG:C06265 xref: WebElements:C is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKTJSMMVPCPJKN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "12.01070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "12.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C]" xsd:string [Term] id: CHEBI:27612 name: hydantoin namespace: chebi_ontology alt_id: CHEBI:24625 alt_id: CHEBI:5773 subset: 3_STAR synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-imidazolidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "Glycolylurea" RELATED [KEGG_COMPOUND] synonym: "Hydantoin" EXACT [KEGG_COMPOUND] synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus] synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:110598 {source="Beilstein"} xref: CAS:461-72-3 {source="ChemIDplus"} xref: CAS:461-72-3 {source="NIST Chemistry WebBook"} xref: CAS:461-72-3 {source="KEGG COMPOUND"} xref: Gmelin:101266 {source="Gmelin"} xref: KEGG:C05146 xref: PDBeChem:HYN is_a: CHEBI:24628 ! imidazolidine-2,4-dione property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WJRBRSLFGCUECM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.07614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.02728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CNC(=O)N1" xsd:string [Term] id: CHEBI:2762 name: antimycin A namespace: chebi_ontology alt_id: CHEBI:22584 alt_id: CHEBI:40908 def: "A nine-membered bis-lactone having methyl substituents at the 2- and 6-positions, an n-hexyl substituent at the 8-position, an acyloxy substituent at the 7-position and an aroylamido substituent at the 3-position. It is produced by Streptomyces bacteria and has found commercial use as a fish poison." [] subset: 3_STAR synonym: "(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Antimycin A1" RELATED [KEGG_COMPOUND] synonym: "antimycin A1b" RELATED [ChEBI] synonym: "Antipiricullin" RELATED [ChemIDplus] synonym: "Fintrol" RELATED [ChemIDplus] synonym: "Virosin" RELATED [ChemIDplus] xref: Beilstein:72665 {source="Beilstein"} xref: CAS:1397-94-0 {source="ChemIDplus"} xref: CAS:642-15-9 {source="ChemIDplus"} xref: CAS:642-15-9 {source="KEGG COMPOUND"} xref: KEGG:C11339 xref: MetaCyc:CPD-5744 xref: PDBeChem:AY1 xref: PMID:16819166 {source="Europe PMC"} xref: PMID:29790043 {source="Europe PMC"} xref: PMID:30914247 {source="Europe PMC"} xref: PMID:31079230 {source="Europe PMC"} xref: PMID:32662599 {source="Europe PMC"} is_a: CHEBI:145556 ! macrodiolide is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24079 ! formamides is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:167183 ! piscicide relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:35718 ! antifungal agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H40N2O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UIFFUZWRFRDZJC-SBOOETFBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "548.633" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "548.27338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1([C@H]([C@H](OC([C@@H]([C@H]([C@@H](O1)C)OC(CC(C)C)=O)CCCCCC)=O)C)NC(C2=C(C(=CC=C2)NC(=O)[H])O)=O)=O" xsd:string [Term] id: CHEBI:27632 name: acetophenone namespace: chebi_ontology alt_id: CHEBI:22186 alt_id: CHEBI:2403 alt_id: CHEBI:40490 def: "A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group." [] subset: 3_STAR synonym: "1-phenylethan-1-one" EXACT [] synonym: "1-Phenylethanone" RELATED [] synonym: "1-phenylethanone" RELATED [] synonym: "Acetophenone" EXACT [] synonym: "acetophenone" EXACT [] synonym: "Acetylbenzene" RELATED [] synonym: "benzoyl methide" RELATED [] synonym: "Methyl phenyl ketone" RELATED [] synonym: "Phenyl methyl ketone" RELATED [] xref: CAS:98-86-2 xref: DrugBank:DB04619 xref: HMDB:HMDB0033910 xref: KEGG:C07113 xref: KNApSAcK:C00002685 xref: PMID:10397882 xref: PMID:24634568 xref: UM-BBD_compID:c0117 xref: Wikipedia:Acetophenone is_a: CHEBI:51867 ! methyl ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWOLFJPFCHCOCG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:27638 name: cobalt atom namespace: chebi_ontology alt_id: CHEBI:23335 alt_id: CHEBI:3788 def: "A cobalt group element atom that has atomic number 27." [] subset: 3_STAR synonym: "27Co" RELATED [IUPAC] synonym: "Co" RELATED [UniProt] synonym: "Co" RELATED [IUPAC] synonym: "Cobalt" RELATED [KEGG_COMPOUND] synonym: "cobalt" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt" RELATED [ChEBI] synonym: "cobalto" RELATED [ChEBI] synonym: "cobaltum" RELATED [ChEBI] synonym: "Kobalt" RELATED [NIST_Chemistry_WebBook] xref: CAS:7440-48-4 {source="NIST Chemistry WebBook"} xref: CAS:7440-48-4 {source="ChemIDplus"} xref: CAS:7440-48-4 {source="KEGG COMPOUND"} xref: KEGG:C00175 xref: KEGG:C19171 xref: PDBeChem:3CO xref: WebElements:Co is_a: CHEBI:33358 ! cobalt group element atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Co" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Co" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUTLYIVDDKVIGB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.93320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.93319" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Co]" xsd:string [Term] id: CHEBI:27641 name: cycloheximide namespace: chebi_ontology alt_id: CHEBI:23484 alt_id: CHEBI:4015 def: "A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus." [] subset: 3_STAR synonym: "3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide" RELATED [ChemIDplus] synonym: "4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC] synonym: "cicloheximida" RELATED INN [ChemIDplus] synonym: "cicloheximide" RELATED INN [WHO_MedNet] synonym: "cicloheximidum" RELATED INN [ChemIDplus] synonym: "Cycloheximid" RELATED [ChEBI] synonym: "Cycloheximide" EXACT [KEGG_COMPOUND] synonym: "cycloheximide" EXACT [UniProt] synonym: "naramycin" RELATED [ChemIDplus] synonym: "naramycin A" RELATED [ChemIDplus] synonym: "Zykloheximid" RELATED [ChEBI] xref: Beilstein:88868 {source="Beilstein"} xref: CAS:66-81-9 {source="ChemIDplus"} xref: CAS:66-81-9 {source="KEGG COMPOUND"} xref: KEGG:C06685 xref: KEGG:D03625 xref: KNApSAcK:C00047211 xref: LINCS:LSM-2791 xref: PDBeChem:3HE xref: PMID:11972861 {source="Europe PMC"} xref: PMID:16659174 {source="Europe PMC"} xref: PMID:25209664 {source="Europe PMC"} xref: PMID:26715760 {source="Europe PMC"} xref: PMID:27192630 {source="Europe PMC"} xref: PMID:27665925 {source="Europe PMC"} xref: PMID:30154175 {source="Europe PMC"} xref: PMID:30916348 {source="Europe PMC"} xref: PMID:32299921 {source="Europe PMC"} xref: PMID:33101237 {source="Europe PMC"} xref: PPDB:1680 xref: Reaxys:88868 {source="Reaxys"} xref: Wikipedia:Cycloheximide is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:48589 ! piperidones is_a: CHEBI:49318 ! piperidine antibiotic is_a: CHEBI:87114 ! antibiotic fungicide relationship: has_functional_parent CHEBI:5435 ! piperidine-2,6-dione relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H23NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YPHMISFOHDHNIV-FSZOTQKASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "281.352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.16271" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1" xsd:string [Term] id: CHEBI:27642 name: methyl tert-butyl ether namespace: chebi_ontology alt_id: CHEBI:25261 alt_id: CHEBI:59027 alt_id: CHEBI:6860 def: "An ether having methyl and tert-butyl as the two alkyl components." [] subset: 3_STAR synonym: "2-Methoxy-2-methylpropane" RELATED [ChemIDplus] synonym: "2-Methyl-2-methoxypropane" RELATED [ChemIDplus] synonym: "Methyl 1,1-dimethylethyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "Methyl t-butyl ether" RELATED [ChemIDplus] synonym: "Methyl tert-butyl ether" EXACT [KEGG_COMPOUND] synonym: "Methyl tertiary-butyl ether" RELATED [ChemIDplus] synonym: "MTBE" RELATED [ChEBI] synonym: "t-Butyl methyl ether" RELATED [ChemIDplus] synonym: "tert-Butyl methyl ether" RELATED [KEGG_COMPOUND] synonym: "tert-butyl methyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "tert-C4H9OCH3" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1730942 {source="Beilstein"} xref: CAS:1634-04-4 {source="ChemIDplus"} xref: Gmelin:773738 {source="Gmelin"} xref: KEGG:C11344 xref: PMID:19201538 {source="Europe PMC"} xref: PMID:21044818 {source="Europe PMC"} xref: PMID:21072404 {source="Europe PMC"} xref: PMID:21112690 {source="Europe PMC"} xref: PMID:21130999 {source="Europe PMC"} xref: PMID:21131048 {source="Europe PMC"} xref: PMID:21227585 {source="Europe PMC"} xref: PMID:21315889 {source="Europe PMC"} xref: PMID:21330701 {source="Europe PMC"} xref: PMID:21482276 {source="Europe PMC"} xref: PMID:21644118 {source="Europe PMC"} xref: PMID:21684239 {source="Europe PMC"} xref: PMID:21780613 {source="Europe PMC"} xref: PMID:21782339 {source="Europe PMC"} xref: PMID:9472332 {source="Europe PMC"} xref: Reaxys:1730942 {source="Reaxys"} xref: Wikipedia:MTBE is_a: CHEBI:25698 ! ether relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:48355 ! non-polar solvent 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 "C5H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZLVMXJERCGZMT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(C)(C)C" xsd:string [Term] id: CHEBI:27656 name: camptothecin namespace: chebi_ontology alt_id: CHEBI:22997 alt_id: CHEBI:3343 def: "A pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer)." [] subset: 3_STAR synonym: "(+)-camptothecin" RELATED [DrugBank] synonym: "(+)-camptothecine" RELATED [DrugBank] synonym: "(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-camptothecin" RELATED [DrugBank] synonym: "20(S)-camptothecine" RELATED [ChemIDplus] synonym: "21,22-Secocamptothecin-21-oic acid lactone" RELATED [ChemIDplus] synonym: "Camptothecin" EXACT [KEGG_COMPOUND] synonym: "Camptothecine" RELATED [ChemIDplus] synonym: "CPT" RELATED [DrugBank] synonym: "D-camptothecin" RELATED [DrugBank] xref: Beilstein:6075662 {source="Beilstein"} xref: CAS:7689-03-4 {source="ChemIDplus"} xref: DrugBank:DB04690 xref: KEGG:C01897 xref: KNApSAcK:C00002145 xref: LINCS:LSM-4611 xref: PDBeChem:EHD xref: PMID:11024478 {source="Europe PMC"} xref: PMID:11549373 {source="Europe PMC"} xref: PMID:23344961 {source="Europe PMC"} xref: PMID:23474217 {source="Europe PMC"} xref: PMID:23676007 {source="Europe PMC"} xref: PMID:8965250 {source="Europe PMC"} xref: Reaxys:6075662 {source="Reaxys"} xref: Wikipedia:Camptothecin is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:26509 ! quinoline alkaloid is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:48626 ! pyranoindolizinoquinoline relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50276 ! EC 5.99.1.2 (DNA topoisomerase) inhibitor relationship: has_role CHEBI:50902 ! genotoxin 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 "C20H16N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VSJKWCGYPAHWDS-FQEVSTJZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "348.35200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "348.11101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O" xsd:string [Term] id: CHEBI:27659 name: 2-oxo aldehyde namespace: chebi_ontology alt_id: CHEBI:1248 alt_id: CHEBI:13595 alt_id: CHEBI:19739 def: "Any aldehyde having an oxo substituent at the 2-position." [] subset: 3_STAR synonym: "2-oxo aldehydes" RELATED [ChEBI] synonym: "2-Oxoaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-oxoaldehyde" RELATED [UniProt] xref: KEGG:C00538 is_a: CHEBI:24960 ! ketoaldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HO2R" 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)[H])(=O)*" xsd:string [Term] id: CHEBI:27666 name: actinomycin D namespace: chebi_ontology alt_id: CHEBI:22218 alt_id: CHEBI:2446 subset: 3_STAR synonym: "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide" RELATED [ChemIDplus] synonym: "ActD" RELATED [ChEBI] synonym: "actinomycin C1" RELATED [ChEBI] synonym: "Actinomycin D" EXACT [KEGG_COMPOUND] synonym: "actinomycin IV" RELATED [ChemIDplus] synonym: "Dactinomycin" RELATED [KEGG_COMPOUND] xref: Beilstein:4173766 {source="Beilstein"} xref: CAS:50-76-0 {source="ChemIDplus"} xref: CAS:50-76-0 {source="KEGG COMPOUND"} xref: Drug_Central:774 {source="DrugCentral"} xref: DrugBank:DB00970 xref: KEGG:C06770 xref: KEGG:D00214 xref: LINCS:LSM-5783 xref: Wikipedia:Dactinomycin is_a: CHEBI:15369 ! actinomycin relationship: has_role CHEBI:25435 ! mutagen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C62H86N12O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RJURFGZVJUQBHK-IIXSONLDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1255.41700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1254.62847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C" xsd:string [Term] id: CHEBI:27689 name: decanoate namespace: chebi_ontology alt_id: CHEBI:125804 alt_id: CHEBI:23570 def: "A fatty acid anion 10:0 that is the conjugate base of decanoic acid." [] subset: 3_STAR synonym: "1-nonanecarboxylate" RELATED [ChEBI] synonym: "caprate" RELATED [ChEBI] synonym: "caprinate" RELATED [ChEBI] synonym: "caprynate" RELATED [ChEBI] synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC] synonym: "decanoate" EXACT [UniProt] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC] synonym: "decanoic acid anion" RELATED [ChEBI] synonym: "decoate" RELATED [ChEBI] synonym: "decylate" RELATED [ChEBI] synonym: "n-caprate" RELATED [ChEBI] synonym: "n-decanoate" RELATED [ChEBI] synonym: "n-decoate" RELATED [ChEBI] synonym: "n-decylate" RELATED [ChEBI] synonym: "nC9H19CO2 anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3538146 {source="Beilstein"} xref: Gmelin:330643 {source="Gmelin"} xref: KEGG:C01571 xref: MetaCyc:CPD-3617 xref: Reaxys:3538146 {source="Reaxys"} is_a: CHEBI:194240 ! omega-methyl-medium-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78118 ! fatty acid anion 10:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30813 ! decanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H19O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHVNFZFCNZKVNT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "171.25670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.13905" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:27698 name: vanadium atom namespace: chebi_ontology alt_id: CHEBI:27274 alt_id: CHEBI:9930 subset: 3_STAR synonym: "23V" RELATED [IUPAC] synonym: "V" RELATED [KEGG_COMPOUND] synonym: "V" RELATED [IUPAC] synonym: "vanadio" RELATED [ChEBI] synonym: "Vanadium" RELATED [KEGG_COMPOUND] synonym: "vanadium" EXACT IUPAC_NAME [IUPAC] synonym: "vanadium" RELATED [ChEBI] xref: CAS:7440-62-2 {source="KEGG COMPOUND"} xref: CAS:7440-62-2 {source="NIST Chemistry WebBook"} xref: CAS:7440-62-2 {source="ChemIDplus"} xref: KEGG:C06267 xref: WebElements:V is_a: CHEBI:33347 ! vanadium group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEONUFNNVUYDNQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "50.94150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "50.94396" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[V]" xsd:string [Term] id: CHEBI:27726 name: 6-chloro-1,3,5-triazine-2,4-diamine namespace: chebi_ontology alt_id: CHEBI:23598 alt_id: CHEBI:4375 subset: 3_STAR synonym: "2,4-diamino-6-chloro-1,3,5-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-diamino-6-chloro-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-chloro-4,6-diamino-s-triazine" RELATED [ChemIDplus] synonym: "2-chloro-4,6-diaminotriazine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Deisopropyldeethylatrazine" RELATED [KEGG_COMPOUND] xref: Beilstein:124340 {source="Beilstein"} xref: CAS:3397-62-4 {source="NIST Chemistry WebBook"} xref: CAS:3397-62-4 {source="ChemIDplus"} xref: CAS:3397-62-4 {source="KEGG COMPOUND"} xref: KEGG:C06560 xref: UM-BBD_compID:c0170 {source="UM-BBD"} is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine relationship: has_functional_parent CHEBI:38071 ! 1,3,5-triazine-2,4-diamine relationship: has_functional_parent CHEBI:38074 ! 2-chloro-1,3,5-triazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FVFVNNKYKYZTJU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.55026" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.01552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc(N)nc(Cl)n1" xsd:string [Term] id: CHEBI:27732 name: caffeine namespace: chebi_ontology alt_id: CHEBI:22982 alt_id: CHEBI:3295 alt_id: CHEBI:41472 def: "A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee." [] subset: 3_STAR synonym: "1,3,7-trimethyl-2,6-dioxopurine" RELATED [ChemIDplus] synonym: "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,7-trimethylpurine-2,6-dione" RELATED [IUPHAR] synonym: "1,3,7-Trimethylxanthine" RELATED [KEGG_COMPOUND] synonym: "1,3,7-trimethylxanthine" RELATED [NIST_Chemistry_WebBook] synonym: "1-methyltheobromine" RELATED [ChemIDplus] synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" RELATED [NIST_Chemistry_WebBook] synonym: "7-methyltheophylline" RELATED [NIST_Chemistry_WebBook] synonym: "anhydrous caffeine" RELATED [KEGG_DRUG] synonym: "cafeina" RELATED [ChemIDplus] synonym: "cafeine" RELATED [ChEBI] synonym: "CAFFEINE" EXACT [PDBeChem] synonym: "Caffeine" EXACT [KEGG_COMPOUND] synonym: "caffeine" EXACT [UniProt] synonym: "caffeine added" EXACT [] synonym: "Coffein" RELATED [ChemIDplus] synonym: "guaranine" RELATED [IUPHAR] synonym: "Koffein" RELATED [ChemIDplus] synonym: "mateina" RELATED [ChemIDplus] synonym: "methyltheobromine" RELATED [IUPHAR] synonym: "teina" RELATED [ChEBI] synonym: "Thein" RELATED [ChemIDplus] synonym: "theine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:17705 {source="Beilstein"} xref: CAS:58-08-2 {source="NIST Chemistry WebBook"} xref: CAS:58-08-2 {source="ChemIDplus"} xref: CAS:58-08-2 {source="KEGG COMPOUND"} xref: Drug_Central:463 {source="DrugCentral"} xref: DrugBank:DB00201 xref: Gmelin:103040 {source="Gmelin"} xref: HMDB:HMDB0001847 xref: KEGG:C07481 xref: KEGG:D00528 xref: KNApSAcK:C00001492 xref: langual:thesaurus.asp?termid=H0849 xref: LINCS:LSM-2026 xref: MetaCyc:1-3-7-TRIMETHYLXANTHINE xref: PDBeChem:CFF xref: PMID:10510174 {source="Europe PMC"} xref: PMID:10796597 {source="Europe PMC"} xref: PMID:10803761 {source="Europe PMC"} xref: PMID:10822912 {source="Europe PMC"} xref: PMID:10884512 {source="Europe PMC"} xref: PMID:10924888 {source="Europe PMC"} xref: PMID:10983026 {source="Europe PMC"} xref: PMID:11014293 {source="Europe PMC"} xref: PMID:11022879 {source="Europe PMC"} xref: PMID:11209966 {source="Europe PMC"} xref: PMID:11312039 {source="Europe PMC"} xref: PMID:11410911 {source="Europe PMC"} xref: PMID:11431501 {source="Europe PMC"} xref: PMID:11815511 {source="Europe PMC"} xref: PMID:11949272 {source="Europe PMC"} xref: PMID:12397877 {source="Europe PMC"} xref: PMID:12457274 {source="Europe PMC"} xref: PMID:12574990 {source="Europe PMC"} xref: PMID:12915014 {source="Europe PMC"} xref: PMID:12943586 {source="Europe PMC"} xref: PMID:14521986 {source="Europe PMC"} xref: PMID:14607010 {source="Europe PMC"} xref: PMID:15257305 {source="Europe PMC"} xref: PMID:15280431 {source="Europe PMC"} xref: PMID:15681408 {source="Europe PMC"} xref: PMID:15718055 {source="Europe PMC"} xref: PMID:15840517 {source="Europe PMC"} xref: PMID:16143823 {source="Europe PMC"} xref: PMID:16391865 {source="Europe PMC"} xref: PMID:16528931 {source="Europe PMC"} xref: PMID:16644114 {source="Europe PMC"} xref: PMID:16709440 {source="Europe PMC"} xref: PMID:16805851 {source="Europe PMC"} xref: PMID:16856769 {source="Europe PMC"} xref: PMID:17132260 {source="Europe PMC"} xref: PMID:17387608 {source="Europe PMC"} xref: PMID:17508167 {source="Europe PMC"} xref: PMID:17724925 {source="Europe PMC"} xref: PMID:17932622 {source="Europe PMC"} xref: PMID:17957400 {source="Europe PMC"} xref: PMID:18068204 {source="Europe PMC"} xref: PMID:18258404 {source="Europe PMC"} xref: PMID:18421070 {source="Europe PMC"} xref: PMID:18513215 {source="Europe PMC"} xref: PMID:18625110 {source="Europe PMC"} xref: PMID:18647558 {source="Europe PMC"} xref: PMID:19007524 {source="Europe PMC"} xref: PMID:19047957 {source="Europe PMC"} xref: PMID:19084078 {source="Europe PMC"} xref: PMID:19088793 {source="Europe PMC"} xref: PMID:19418355 {source="Europe PMC"} xref: PMID:19879252 {source="Europe PMC"} xref: PMID:20164568 {source="Europe PMC"} xref: PMID:20470411 {source="Europe PMC"} xref: PMID:22114686 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23551936 {source="Europe PMC"} xref: PMID:24039592 {source="Europe PMC"} xref: PMID:7441110 {source="Europe PMC"} xref: PMID:7689104 {source="Europe PMC"} xref: PMID:8332255 {source="Europe PMC"} xref: PMID:8347173 {source="Europe PMC"} xref: PMID:8679661 {source="Europe PMC"} xref: PMID:9063686 {source="Europe PMC"} xref: PMID:9067318 {source="Europe PMC"} xref: PMID:9132918 {source="Europe PMC"} xref: PMID:9218278 {source="Europe PMC"} xref: Reaxys:17705 {source="Reaxys"} xref: Wikipedia:Caffeine is_a: CHEBI:27134 ! trimethylxanthine relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:35471 ! psychotropic drug relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50218 ! EC 3.1.4.* (phosphoric diester hydrolase) inhibitor relationship: has_role CHEBI:50925 ! EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor relationship: has_role CHEBI:53121 ! adenosine A2A receptor antagonist relationship: has_role CHEBI:60809 ! adjuvant relationship: has_role CHEBI:64047 ! food additive relationship: has_role CHEBI:67114 ! ryanodine receptor agonist relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:85234 ! human blood serum metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYYVLZVUVIJVGH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.19076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.08038" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" 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:27744 name: glyphosate namespace: chebi_ontology alt_id: CHEBI:24423 alt_id: CHEBI:43013 alt_id: CHEBI:5510 def: "A phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicides worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS)." [] subset: 3_STAR synonym: "Glyphosate" EXACT [KEGG_COMPOUND] synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC] synonym: "Roundup" RELATED BRAND_NAME [KEGG_COMPOUND] xref: Beilstein:2045054 {source="Beilstein"} xref: CAS:1071-83-6 {source="KEGG COMPOUND"} xref: CAS:1071-83-6 {source="Alan Wood's Pesticides"} xref: CAS:1071-83-6 {source="ChemIDplus"} xref: DrugBank:DB04539 xref: Gmelin:279222 {source="Gmelin"} xref: KEGG:C01705 xref: PDBeChem:GPF xref: PDBeChem:GPJ xref: Pesticides:glyphosate {source="Alan Wood's Pesticides"} xref: PMID:27758090 {source="Europe PMC"} xref: PMID:28266132 {source="Europe PMC"} xref: PMID:28474816 {source="Europe PMC"} xref: PMID:28643882 {source="Europe PMC"} xref: PMID:28711546 {source="Europe PMC"} xref: PMID:30471482 {source="Europe PMC"} xref: PMID:30875550 {source="Europe PMC"} xref: PMID:31030151 {source="Europe PMC"} xref: PMID:31342895 {source="Europe PMC"} xref: PPDB:373 xref: UM-BBD_compID:c0134 {source="UM-BBD"} xref: Wikipedia:Glyphosate is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:20569 ! EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: is_conjugate_acid_of CHEBI:133673 ! glyphosate(1-) relationship: is_conjugate_acid_of CHEBI:67052 ! glyphosate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO5P" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDDAORKBJWWYJS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.07310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.01401" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CNCP(O)(O)=O" xsd:string [Term] id: CHEBI:27750 name: ethyl acetate namespace: chebi_ontology alt_id: CHEBI:2389 alt_id: CHEBI:23989 alt_id: CHEBI:42244 def: "The acetate ester formed between acetic acid and ethanol." [] subset: 3_STAR synonym: "1-acetoxyethane" RELATED [NIST_Chemistry_WebBook] synonym: "acetic acid ethyl ester" RELATED [ChemIDplus] synonym: "acetic acid, ethyl ester" RELATED [ChemIDplus] synonym: "acetic ester" RELATED [NIST_Chemistry_WebBook] synonym: "acetoxyethane" RELATED [ChemIDplus] synonym: "Acetyl ester" RELATED [KEGG_COMPOUND] synonym: "AcOEt" RELATED [ChEBI] synonym: "CH3-CO-O-CH3" RELATED [IUPAC] synonym: "Essigester" RELATED [NIST_Chemistry_WebBook] synonym: "Essigsaeureethylester" RELATED [ChEBI] synonym: "ETHYL ACETATE" EXACT [PDBeChem] synonym: "Ethyl acetate" EXACT [KEGG_COMPOUND] synonym: "ethyl acetate" EXACT [UniProt] synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl acetic ester" RELATED [NIST_Chemistry_WebBook] synonym: "ethyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylacetat" RELATED [ChEBI] synonym: "Ethylazetat" RELATED [ChEBI] synonym: "EtOAc" RELATED [ChEBI] synonym: "vinegar naphtha" RELATED [UM-BBD] xref: Beilstein:506104 {source="Beilstein"} xref: CAS:141-78-6 {source="ChemIDplus"} xref: CAS:141-78-6 {source="NIST Chemistry WebBook"} xref: CAS:141-78-6 {source="KEGG COMPOUND"} xref: Gmelin:26306 {source="Gmelin"} xref: HMDB:HMDB0031217 xref: KEGG:C00849 xref: KEGG:C01883 xref: KEGG:D02319 xref: KNApSAcK:C00001308 xref: PDBeChem:EEE xref: PMID:11684179 {source="Europe PMC"} xref: PMID:15497757 {source="Europe PMC"} xref: PMID:21764274 {source="Europe PMC"} xref: PMID:21797203 {source="Europe PMC"} xref: PMID:23078109 {source="Europe PMC"} xref: PMID:23089728 {source="Europe PMC"} xref: PMID:23108979 {source="Europe PMC"} xref: PMID:23351147 {source="Europe PMC"} xref: PMID:23614288 {source="Europe PMC"} xref: Reaxys:506104 {source="Reaxys"} xref: UM-BBD_compID:c0036 {source="UM-BBD"} xref: Wikipedia:Ethyl_acetate is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77706 ! EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XEKOWRVHYACXOJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.10512" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(C)=O" xsd:string [Term] id: CHEBI:27780 name: detergent namespace: chebi_ontology alt_id: CHEBI:23648 alt_id: CHEBI:4456 def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." [] subset: 3_STAR synonym: "detergent" EXACT IUPAC_NAME [IUPAC] synonym: "Detergents" RELATED [KEGG_COMPOUND] xref: KEGG:C01689 is_a: CHEBI:33232 ! application is_a: CHEBI:35195 ! surfactant [Term] id: CHEBI:27789 name: 1,2-dichloroethane namespace: chebi_ontology alt_id: CHEBI:18881 alt_id: CHEBI:49557 alt_id: CHEBI:497 def: "A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2." [] subset: 3_STAR synonym: "1,2-DCE" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Dichloraethan" RELATED [ChEBI] synonym: "1,2-DICHLOROETHANE" EXACT [PDBeChem] synonym: "1,2-Dichloroethane" EXACT [KEGG_COMPOUND] synonym: "1,2-dichloroethane" EXACT [UniProt] synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "Aethylenchlorid" RELATED [ChEBI] synonym: "Aethylendichlorid" RELATED [ChEBI] synonym: "alpha,beta-dichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "DCE" RELATED [ChemIDplus] synonym: "Dutch liquid" RELATED [KEGG_COMPOUND] synonym: "EDC" RELATED [ChemIDplus] synonym: "ethane dichloride" RELATED [ChemIDplus] synonym: "ethylene chloride" RELATED [ChemIDplus] synonym: "Ethylene dichloride" RELATED [KEGG_COMPOUND] synonym: "Glycol dichloride" RELATED [KEGG_COMPOUND] xref: Beilstein:605264 {source="Beilstein"} xref: CAS:107-06-2 {source="NIST Chemistry WebBook"} xref: CAS:107-06-2 {source="ChemIDplus"} xref: CAS:107-06-2 {source="KEGG COMPOUND"} xref: DrugBank:DB03733 xref: Gmelin:49272 {source="Gmelin"} xref: HMDB:HMDB0029571 xref: KEGG:C06752 xref: MetaCyc:12-DICHLOROETHANE xref: PDBeChem:DCE xref: PMID:17564600 {source="Europe PMC"} xref: PMID:18579268 {source="Europe PMC"} xref: PMID:24228488 {source="Europe PMC"} xref: PMID:24329990 {source="Europe PMC"} xref: PMID:24441515 {source="Europe PMC"} xref: PMID:31520740 {source="Europe PMC"} xref: PMID:32830330 {source="Europe PMC"} xref: PMID:33047531 {source="Europe PMC"} xref: PPDB:2774 xref: Reaxys:605264 {source="Reaxys"} xref: UM-BBD_compID:c0001 {source="UM-BBD"} xref: Wikipedia:1\,2-Dichloroethane is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:48355 ! non-polar 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 "C2H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSLDOOZREJYCGB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.95856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCCl" xsd:string [Term] id: CHEBI:27798 name: nitrobenzene namespace: chebi_ontology alt_id: CHEBI:116696 alt_id: CHEBI:25551 alt_id: CHEBI:44199 alt_id: CHEBI:7588 def: "A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline." [] subset: 3_STAR synonym: "NITROBENZENE" EXACT [PDBeChem] synonym: "Nitrobenzene" EXACT [KEGG_COMPOUND] synonym: "nitrobenzene" EXACT [UniProt] synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "Nitrobenzol" RELATED [KEGG_COMPOUND] synonym: "oil of mirbane" RELATED [ChEBI] xref: Beilstein:507540 {source="Beilstein"} xref: CAS:98-95-3 {source="ChemIDplus"} xref: CAS:98-95-3 {source="NIST Chemistry WebBook"} xref: CAS:98-95-3 {source="KEGG COMPOUND"} xref: Gmelin:50357 {source="Gmelin"} xref: HMDB:HMDB0041950 xref: KEGG:C06813 xref: MetaCyc:BENZENE-NO2 xref: PDBeChem:NBZ xref: PMID:11304127 {source="Europe PMC"} xref: PMID:12595155 {source="Europe PMC"} xref: Reaxys:507540 {source="Reaxys"} xref: UM-BBD_compID:c0313 {source="UM-BBD"} xref: Wikipedia:Nitrobenzene is_a: CHEBI:48109 ! nitrobenzenes is_a: CHEBI:51132 ! nitroarene 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/c8-7(9)6-4-2-1-3-5-6/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LQNUZADURLCDLV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccccc1" xsd:string [Term] id: CHEBI:27808 name: heroin namespace: chebi_ontology alt_id: CHEBI:24528 alt_id: CHEBI:5680 def: "A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses." [] subset: 3_STAR synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" RELATED [NIST_Chemistry_WebBook] synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC] synonym: "3,6-Diacetylmorphine" RELATED [ChemIDplus] synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" RELATED [ChemIDplus] synonym: "Diacetylmorphine" RELATED [KEGG_COMPOUND] synonym: "Diacetylmorphine" RELATED [ChemIDplus] synonym: "Diamorphine" RELATED [KEGG_COMPOUND] synonym: "Heroin" EXACT [KEGG_COMPOUND] synonym: "O,O'-Diacetylmorphine" RELATED [ChemIDplus] xref: CAS:561-27-3 {source="NIST Chemistry WebBook"} xref: CAS:561-27-3 {source="KEGG COMPOUND"} xref: CAS:561-27-3 {source="ChemIDplus"} xref: Drug_Central:4412 {source="DrugCentral"} xref: DrugBank:DB01452 xref: KEGG:C06534 xref: KEGG:D07286 xref: PMID:10454516 {source="Europe PMC"} xref: PMID:11441925 {source="Europe PMC"} xref: PMID:11448454 {source="Europe PMC"} xref: PMID:11557911 {source="Europe PMC"} xref: PMID:12965116 {source="Europe PMC"} xref: PMID:14534521 {source="Europe PMC"} xref: PMID:15212982 {source="Europe PMC"} xref: PMID:15213301 {source="Europe PMC"} xref: PMID:15550572 {source="Europe PMC"} xref: PMID:15772255 {source="Europe PMC"} xref: PMID:15843500 {source="Europe PMC"} xref: PMID:16076083 {source="Europe PMC"} xref: PMID:16333714 {source="Europe PMC"} xref: PMID:20331562 {source="Europe PMC"} xref: PMID:20649590 {source="Europe PMC"} xref: PMID:20735218 {source="Europe PMC"} xref: PMID:20810225 {source="Europe PMC"} xref: PMID:20855171 {source="Europe PMC"} xref: PMID:21235340 {source="Europe PMC"} xref: PMID:21309955 {source="Europe PMC"} xref: PMID:21362452 {source="Europe PMC"} xref: PMID:21452028 {source="Europe PMC"} xref: PMID:21527184 {source="Europe PMC"} xref: PMID:21568984 {source="Europe PMC"} xref: PMID:21608377 {source="Europe PMC"} xref: PMID:21734607 {source="Europe PMC"} xref: PMID:21740578 {source="Europe PMC"} xref: PMID:2352148 {source="Europe PMC"} xref: PMID:8858977 {source="Europe PMC"} xref: PMID:8893832 {source="Europe PMC"} xref: PMID:9918543 {source="Europe PMC"} xref: Reaxys:99261 {source="Reaxys"} xref: Wikipedia:Heroin is_a: CHEBI:25418 ! morphinane alkaloid relationship: has_functional_parent CHEBI:17303 ! morphine relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H23NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVGLGOZIDCSQPN-PVHGPHFFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "369.41100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "369.15762" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45" xsd:string [Term] id: CHEBI:27810 name: resorcinol namespace: chebi_ontology alt_id: CHEBI:26532 alt_id: CHEBI:45349 alt_id: CHEBI:8812 def: "A benzenediol that is benzene dihydroxylated at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Benzenediol" RELATED [] synonym: "1,3-Dihydroxybenzene" RELATED [] synonym: "1,3-Dihydroxybenzol" RELATED [] synonym: "benzene-1,3-diol" EXACT [] synonym: "m-Hydroquinone" RELATED [] synonym: "m-hydroxyphenol" RELATED [] synonym: "Resorcin" RELATED [] synonym: "RESORCINOL" EXACT [] synonym: "Resorcinol" EXACT [] synonym: "resorcinol" EXACT [] synonym: "Resorzin" RELATED [] xref: Beilstein:906905 xref: CAS:108-46-3 xref: Drug_Central:3524 xref: Gmelin:26734 xref: HMDB:HMDB0032037 xref: KEGG:C01751 xref: KEGG:D00133 xref: KNApSAcK:C00002671 xref: MetaCyc:CPD-623 xref: PDBeChem:RCO xref: PMID:11792395 xref: PMID:23352755 xref: PMID:24269627 xref: PMID:29079364 xref: PMID:3263257 xref: Reaxys:906905 xref: UM-BBD_compID:c0265 xref: Wikipedia:Resorcinol 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/inchi "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHMLBKRAJCXXBS-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 "Oc1cccc(O)c1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:27822 name: 2-aminobenzimidazole namespace: chebi_ontology alt_id: CHEBI:1016 alt_id: CHEBI:19467 def: "A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group." [] subset: 3_STAR synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "2-Aminobenzimidazole" EXACT [KEGG_COMPOUND] synonym: "2-Iminobenzimidazoline" RELATED [ChemIDplus] synonym: "Benzimidazol-2-ylamine" RELATED [ChemIDplus] xref: Beilstein:116525 {source="Beilstein"} xref: CAS:934-32-7 {source="NIST Chemistry WebBook"} xref: CAS:934-32-7 {source="ChemIDplus"} xref: CAS:934-32-7 {source="KEGG COMPOUND"} xref: KEGG:C10901 xref: PDBeChem:AX7 xref: PMID:22076761 {source="Europe PMC"} xref: PMID:22488868 {source="Europe PMC"} xref: PMID:22958065 {source="Europe PMC"} xref: PMID:24098350 {source="Europe PMC"} xref: Reaxys:116525 {source="Reaxys"} is_a: CHEBI:22715 ! benzimidazoles relationship: has_role CHEBI:83399 ! marine xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWYUFVNJZUSCSM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.15070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.06400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2ccccc2[nH]1" xsd:string [Term] id: CHEBI:278547 name: sodium azide namespace: chebi_ontology def: "The sodium salt of hydrogen azide (hydrazoic acid)." [] subset: 3_STAR synonym: "Azoture de sodium" RELATED [ChemIDplus] synonym: "hydrazoic acid sodium salt" RELATED [ChEBI] synonym: "Hydrazoic acid, sodium salt" RELATED [ChemIDplus] synonym: "NaN3" RELATED [ChEBI] synonym: "Natriumazid" RELATED [ChemIDplus] xref: CAS:26628-22-8 {source="ChemIDplus"} xref: CAS:26628-22-8 {source="NIST Chemistry WebBook"} xref: MetaCyc:CPD-23697 xref: Pesticides:sodium_azide {source="Alan Wood's Pesticides"} xref: PMID:25916484 {source="Europe PMC"} xref: PMID:28712037 {source="Europe PMC"} xref: PMID:28849152 {source="Europe PMC"} xref: PMID:29947902 {source="Europe PMC"} xref: PMID:30664159 {source="Europe PMC"} xref: PMID:31088611 {source="Europe PMC"} xref: PMID:31821925 {source="Europe PMC"} xref: PMID:32437849 {source="Europe PMC"} xref: PMID:32844280 {source="Europe PMC"} xref: PMID:33400299 {source="Europe PMC"} xref: Wikipedia:Sodium_azide is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:40910 ! azide anion relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N3Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N3.Na/c1-3-2;/q-1;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PXIPVTKHYLBLMZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.00990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "64.99899" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[N-]=[N+]=[N-]" xsd:string [Term] id: CHEBI:27856 name: acetamide namespace: chebi_ontology alt_id: CHEBI:22159 alt_id: CHEBI:2385 alt_id: CHEBI:40563 def: "A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia." [] subset: 3_STAR synonym: "Acetamid" RELATED [ChEBI] synonym: "ACETAMIDE" EXACT [PDBeChem] synonym: "Acetamide" EXACT [KEGG_COMPOUND] synonym: "acetamide" EXACT [UniProt] synonym: "acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "acetic acid amide" RELATED [ChemIDplus] synonym: "Azetamid" RELATED [ChEBI] synonym: "CH3CONH2" RELATED [NIST_Chemistry_WebBook] synonym: "Essigsaeureamid" RELATED [ChEBI] synonym: "Ethanamid" RELATED [ChEBI] synonym: "ethanamide" RELATED [NIST_Chemistry_WebBook] synonym: "methanecarboxamide" RELATED [ChemIDplus] xref: Beilstein:1071207 {source="ChemIDplus"} xref: CAS:60-35-5 {source="KEGG COMPOUND"} xref: CAS:60-35-5 {source="ChemIDplus"} xref: CAS:60-35-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02736 xref: Gmelin:1500 {source="Gmelin"} xref: KEGG:C06244 xref: LINCS:LSM-37224 xref: PDBeChem:ACM xref: PPDB:1641 xref: UM-BBD_compID:c0658 {source="UM-BBD"} is_a: CHEBI:22160 ! acetamides is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:83628 ! N-acylammonia relationship: is_tautomer_of CHEBI:49028 ! acetimidic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DLFVBJFMPXGRIB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.06724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.03711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)=O" xsd:string [Term] id: CHEBI:27864 name: 2,6-dichloro-4-nitroaniline namespace: chebi_ontology alt_id: CHEBI:19392 alt_id: CHEBI:941 def: "A nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union." [] subset: 3_STAR synonym: "1-amino-2,6-dichloro-4-nitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "2,6-dichloro-4-nitroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-dichloro-4-nitrobenzenamine" RELATED [ChemIDplus] synonym: "4-nitro-2,6-dichloroaniline" RELATED [ChemIDplus] synonym: "Allisan" RELATED BRAND_NAME [ChemIDplus] synonym: "Batran" RELATED BRAND_NAME [ChemIDplus] synonym: "Bortran" RELATED BRAND_NAME [ChemIDplus] synonym: "Botran" RELATED BRAND_NAME [ChemIDplus] synonym: "CNA" RELATED [NIST_Chemistry_WebBook] synonym: "DCNA" RELATED [KEGG_COMPOUND] synonym: "Dichloran" RELATED [KEGG_COMPOUND] synonym: "dicloran" RELATED [ChemIDplus] synonym: "Ditranil" RELATED BRAND_NAME [ChemIDplus] synonym: "Resisan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] xref: AGR:IND44384091 {source="Europe PMC"} xref: CAS:99-30-9 {source="ChemIDplus"} xref: CAS:99-30-9 {source="NIST Chemistry WebBook"} xref: CAS:99-30-9 {source="KEGG COMPOUND"} xref: KEGG:C11000 xref: Pesticides:dicloran {source="Alan Wood's Pesticides"} xref: PMID:1692105 {source="Europe PMC"} xref: PMID:2625222 {source="Europe PMC"} xref: PMID:8720094 {source="Europe PMC"} xref: PPDB:222 xref: Reaxys:1459581 {source="Reaxys"} is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25550 ! nitroaniline is_a: CHEBI:87034 ! aromatic fungicide 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 "C6H4Cl2N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BIXZHMJUSMUDOQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.01400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "205.96498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O" xsd:string [Term] id: CHEBI:27869 name: chloroacetic acid namespace: chebi_ontology alt_id: CHEBI:23125 alt_id: CHEBI:3622 def: "A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent." [] subset: 3_STAR synonym: "2-chloro-acetic acid" RELATED [LIPID_MAPS] synonym: "2-chloro-ethanoic acid" RELATED [LIPID_MAPS] synonym: "2-chloroacetic acid" RELATED [ChEBI] synonym: "Acide chloracetique" RELATED [ChemIDplus] synonym: "Acide chloroacetique" RELATED [ChemIDplus] synonym: "Acide monochloracetique" RELATED [ChemIDplus] synonym: "alpha-chloro-acetic acid" RELATED [ChEBI] synonym: "CAA" RELATED [ChEBI] synonym: "chloracetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Chloroacetic acid" EXACT [KEGG_COMPOUND] synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chloroethanoic acid" RELATED [KEGG_COMPOUND] synonym: "Monochloressigsaeure" RELATED [ChemIDplus] synonym: "monochloroacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "monochloroethanoic acid" RELATED [NIST_Chemistry_WebBook] xref: CAS:79-11-8 {source="KEGG COMPOUND"} xref: CAS:79-11-8 {source="NIST Chemistry WebBook"} xref: CAS:79-11-8 {source="ChemIDplus"} xref: HMDB:HMDB0031331 xref: KEGG:C06755 xref: KEGG:D07677 xref: LIPID_MAPS_instance:LMFA01090068 {source="LIPID MAPS"} xref: MetaCyc:CHLOROACETIC-ACID xref: PDBeChem:R3W xref: Pesticides:monochloroacetic%20acid {source="Alan Wood's Pesticides"} xref: PMID:12359395 {source="Europe PMC"} xref: PMID:15033542 {source="Europe PMC"} xref: PMID:16647117 {source="Europe PMC"} xref: PMID:17490874 {source="Europe PMC"} xref: PMID:23103613 {source="Europe PMC"} xref: PMID:25451595 {source="Europe PMC"} xref: Reaxys:605438 {source="Reaxys"} is_a: CHEBI:16277 ! haloacetic acid is_a: CHEBI:36685 ! chlorocarboxylic acid relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:24527 ! herbicide relationship: is_conjugate_acid_of CHEBI:23123 ! chloroacetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FOCAUTSVDIKZOP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.49700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.98216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCl" xsd:string [Term] id: CHEBI:27871 name: chloroacetaldehyde namespace: chebi_ontology alt_id: CHEBI:23122 alt_id: CHEBI:3621 def: "Acetaldehyde substituted at C-2 by chlorine." [] subset: 3_STAR synonym: "2-Chloro-1-ethanal" RELATED [ChemIDplus] synonym: "2-Chloroethanal" RELATED [KEGG_COMPOUND] synonym: "Chloroacetaldehyde" EXACT [KEGG_COMPOUND] synonym: "chloroacetaldehyde" EXACT [UniProt] synonym: "chloroacetaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "Chloroaldehyde" RELATED [ChEBI] synonym: "Monochloroacetaldehyde" RELATED [ChemIDplus] xref: Beilstein:1071226 {source="Beilstein"} xref: CAS:107-20-0 {source="ChemIDplus"} xref: CAS:107-20-0 {source="NIST Chemistry WebBook"} xref: CAS:107-20-0 {source="KEGG COMPOUND"} xref: KEGG:C06754 xref: UM-BBD_compID:c0003 {source="UM-BBD"} is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15343 ! acetaldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSKPIOLLBIHNAC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.49800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.98724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)CCl" xsd:string [Term] id: CHEBI:27878 name: 2-naphthylamine namespace: chebi_ontology alt_id: CHEBI:1223 alt_id: CHEBI:19723 def: "A naphthylamine carrying the amino group at position 2." [] subset: 3_STAR synonym: "2-Aminonaphthalene" RELATED [KEGG_COMPOUND] synonym: "2-naftilamina" RELATED [ChEBI] synonym: "2-Naphthalenamine" RELATED [KEGG_COMPOUND] synonym: "2-Naphthylamin" RELATED [ChemIDplus] synonym: "2-Naphthylamine" EXACT [KEGG_COMPOUND] synonym: "6-naphthylamine" RELATED [ChemIDplus] synonym: "beta-naftilamina" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Naphthylamin" RELATED [NIST_Chemistry_WebBook] synonym: "beta-naphthylamine" RELATED [NIST_Chemistry_WebBook] synonym: "BNA" RELATED [ChemIDplus] synonym: "naphthalen-2-amine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:606264 {source="Beilstein"} xref: CAS:91-59-8 {source="ChemIDplus"} xref: CAS:91-59-8 {source="KEGG COMPOUND"} xref: CAS:91-59-8 {source="NIST Chemistry WebBook"} xref: Gmelin:165176 {source="Gmelin"} xref: HMDB:HMDB0041802 xref: KEGG:C02227 xref: PMID:11233991 {source="Europe PMC"} xref: PMID:12149138 {source="Europe PMC"} xref: Reaxys:606264 {source="Reaxys"} xref: Wikipedia:2-Naphthylamine is_a: CHEBI:50448 ! naphthylamine 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 "C10H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JBIJLHTVPXGSAM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.18520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc2ccccc2c1" xsd:string [Term] id: CHEBI:27881 name: resveratrol name: resveratrol namespace: chebi_ontology alt_id: CHEBI:11685 alt_id: CHEBI:1366 alt_id: CHEBI:19867 def: "A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups." [] subset: 3_STAR synonym: "3,4',5-Trihydroxystilbene" RELATED [KEGG_COMPOUND] synonym: "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Resveratrol" EXACT [KEGG_COMPOUND] xref: Beilstein:1912433 {source="Beilstein"} xref: CAS:501-36-0 {source="KEGG COMPOUND"} xref: DrugBank:DB02709 xref: KEGG:C03582 xref: LINCS:LSM-2557 xref: PMID:12939617 {source="Europe PMC"} xref: PMID:16461283 {source="Europe PMC"} is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:33572 ! resorcinols is_a: CHEBI:36027 ! stilbenol relationship: has_role CHEBI:140922 ! glioma-associated oncogene inhibitor relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:26115 ! phytoalexin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LUKBXSAWLPMMSZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.24328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.07864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" 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:27899 name: cisplatin namespace: chebi_ontology alt_id: CHEBI:23314 alt_id: CHEBI:3722 def: "A diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups)." [] subset: 3_STAR synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "[PtCl2(NH3)2]" RELATED [KEGG_COMPOUND] synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus] synonym: "CDDP" RELATED [KEGG_COMPOUND] synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase] synonym: "cis-DDP" RELATED [ChemIDplus] synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus] synonym: "cis-Diamminedichloroplatinum(II)" RELATED [KEGG_COMPOUND] synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus] synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus] synonym: "cis-platin" RELATED [ChEBI] synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank] synonym: "Cisplatin" EXACT [KEGG_COMPOUND] synonym: "cisplatin" RELATED INN [ChemIDplus] synonym: "cisplatine" RELATED INN [ChemIDplus] synonym: "cisplatino" RELATED INN [ChemIDplus] synonym: "cisplatinum" RELATED INN [ChemIDplus] synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank] synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank] synonym: "Peyrone's chloride" RELATED [ChemIDplus] synonym: "Peyrone's salt" RELATED [ChEBI] synonym: "Platamine" RELATED [DrugBank] synonym: "Platinex" RELATED BRAND_NAME [DrugBank] synonym: "Platinol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Randa" RELATED BRAND_NAME [DrugBank] xref: CAS:15663-27-1 {source="ChemIDplus"} xref: CAS:15663-27-1 {source="KEGG COMPOUND"} xref: DrugBank:DB00515 xref: Gmelin:2519 {source="Gmelin"} xref: HMDB:HMDB0014656 xref: KEGG:C06911 xref: KEGG:D00275 xref: MetaCyc:CPD0-1392 xref: MolBase:25 xref: Patent:DE2318020 xref: Patent:DE2329485 xref: PMID:10883661 {source="Europe PMC"} xref: PMID:12537968 {source="Europe PMC"} xref: PMID:12831510 {source="Europe PMC"} xref: PMID:12935404 {source="Europe PMC"} xref: PMID:16327988 {source="Europe PMC"} xref: PMID:18472761 {source="Europe PMC"} xref: PMID:1855275 {source="Europe PMC"} xref: PMID:23554447 {source="Europe PMC"} xref: PMID:23604226 {source="Europe PMC"} xref: PMID:23651576 {source="Europe PMC"} xref: PMID:28494534 {source="Europe PMC"} xref: Reaxys:11324567 {source="Reaxys"} xref: Wikipedia:Cisplatin is_a: CHEBI:51214 ! diamminedichloroplatinum relationship: has_role CHEBI:173085 ! ferroptosis inducer relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:50684 ! cross-linking reagent relationship: has_role CHEBI:61015 ! nephrotoxin relationship: has_role CHEBI:68495 ! apoptosis inducer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl2H6N2Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H6Cl2N2Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LXZZYRPGZAFOLE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.04452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.95560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" xsd:string [Term] id: CHEBI:27902 name: tetracycline namespace: chebi_ontology alt_id: CHEBI:26894 alt_id: CHEBI:45729 alt_id: CHEBI:9474 def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." [] subset: 3_STAR synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus] synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "Abramycin" RELATED [ChemIDplus] synonym: "Achromycin" RELATED [ChEBI] synonym: "Anhydrotetracycline" RELATED [DrugBank] synonym: "Deschlorobiomycin" RELATED [ChemIDplus] synonym: "Liquamycin" RELATED [ChemIDplus] synonym: "Tetracyclin" RELATED [ChEBI] synonym: "TETRACYCLINE" EXACT [PDBeChem] synonym: "Tetracycline" EXACT [KEGG_COMPOUND] synonym: "tetracycline" EXACT [ChEBI] synonym: "tetracycline" RELATED INN [ChemIDplus] synonym: "tetracyclinum" RELATED INN [ChemIDplus] synonym: "Tetrazyklin" RELATED [ChEBI] synonym: "Tsiklomitsin" RELATED [ChemIDplus] xref: Beilstein:2230417 {source="Beilstein"} xref: CAS:60-54-8 {source="ChemIDplus"} xref: CAS:60-54-8 {source="KEGG COMPOUND"} xref: Drug_Central:2611 {source="DrugCentral"} xref: DrugBank:DB00759 xref: Gmelin:1103368 {source="Gmelin"} xref: KEGG:C06570 xref: KEGG:D00201 xref: MetaCyc:CPD0-1414 xref: Patent:US2699054 xref: Patent:US2712517 xref: Patent:US2886595 xref: Patent:US3005023 xref: Patent:US3019173 xref: Patent:US3301899 xref: PDBeChem:TAC xref: PMID:11061623 {source="Europe PMC"} xref: PMID:11550419 {source="Europe PMC"} xref: PMID:11744940 {source="Europe PMC"} xref: PMID:12934399 {source="Europe PMC"} xref: PMID:14585720 {source="Europe PMC"} xref: PMID:15825421 {source="Europe PMC"} xref: PMID:15913752 {source="Europe PMC"} xref: PMID:16443056 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:16749547 {source="Europe PMC"} xref: PMID:17251127 {source="Europe PMC"} xref: PMID:17260506 {source="Europe PMC"} xref: PMID:18326855 {source="Europe PMC"} xref: PMID:18406588 {source="Europe PMC"} xref: PMID:19032078 {source="Europe PMC"} xref: PMID:19112759 {source="Europe PMC"} xref: PMID:19136803 {source="Europe PMC"} xref: PMID:25286144 {source="Europe PMC"} xref: PMID:26876942 {source="Europe PMC"} xref: Reaxys:2230417 {source="Reaxys"} xref: VSDB:1739 xref: Wikipedia:Tetracycline is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:71392 ! tetracycline(1-) relationship: is_conjugate_acid_of CHEBI:77932 ! tetracycline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H24N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFVLGDICTFRJMM-WESIUVDSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "444.43460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "444.15327" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" xsd:string [Term] id: CHEBI:27903 name: (2,4,5-trichlorophenoxy)acetic acid namespace: chebi_ontology alt_id: CHEBI:897 def: "A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines." [] subset: 3_STAR synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" RELATED [ChEBI] synonym: "2,4,5-T" RELATED [ChemIDplus] synonym: "2,4,5-T" RELATED [KEGG_COMPOUND] synonym: "2,4,5-Trichlorophenoxyacetic acid" RELATED [KEGG_COMPOUND] synonym: "2,4,5-Trichlorphenoxyessigsaeure" RELATED [ChEBI] synonym: "Esteron 245" RELATED [NIST_Chemistry_WebBook] synonym: "Trioxone" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2055620 {source="ChemIDplus"} xref: CAS:93-76-5 {source="NIST Chemistry WebBook"} xref: CAS:93-76-5 {source="ChemIDplus"} xref: CAS:93-76-5 {source="KEGG COMPOUND"} xref: Gmelin:434052 {source="Gmelin"} xref: KEGG:C07100 xref: LINCS:LSM-24946 xref: MetaCyc:CPD-10896 xref: Pesticides:2\,4\,5-t {source="Alan Wood's Pesticides"} xref: PMID:23085749 {source="Europe PMC"} xref: PMID:23167922 {source="Europe PMC"} xref: PPDB:1532 xref: Reaxys:2055620 {source="Reaxys"} xref: Wikipedia:2\,4\,5-Trichlorophenoxyacetic_acid is_a: CHEBI:23152 ! chlorophenoxyacetic acid is_a: CHEBI:27096 ! trichlorobenzene relationship: has_role CHEBI:23582 ! defoliant relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: is_conjugate_acid_of CHEBI:19331 ! (2,4,5-trichlorophenoxy)acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5Cl3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SMYMJHWAQXWPDB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.48160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.93043" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:27909 name: paraldehyde namespace: chebi_ontology alt_id: CHEBI:25854 alt_id: CHEBI:7920 def: "A trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6." [] subset: 3_STAR synonym: "1,3,5-trimethyl-2,4,6-trioxane" RELATED [ChemIDplus] synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC] synonym: "2,4,6-trimethyl-s-trioxane" RELATED [ChemIDplus] synonym: "acetaldehyde trimer" RELATED [NIST_Chemistry_WebBook] synonym: "paraacetaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "paracetaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Paral" RELATED [NIST_Chemistry_WebBook] synonym: "Paraldehyd" RELATED [ChemIDplus] synonym: "Paraldehyde" EXACT [KEGG_COMPOUND] xref: Beilstein:80142 {source="Beilstein"} xref: CAS:123-63-7 {source="KEGG COMPOUND"} xref: CAS:123-63-7 {source="ChemIDplus"} xref: CAS:123-63-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:2058 {source="DrugCentral"} xref: Gmelin:26743 {source="Gmelin"} xref: HMDB:HMDB0032456 xref: KEGG:C07834 xref: KEGG:D00705 xref: PMID:13226912 {source="Europe PMC"} xref: PMID:13265663 {source="Europe PMC"} xref: PMID:13340987 {source="Europe PMC"} xref: PMID:17364860 {source="Europe PMC"} xref: PMID:23118657 {source="Europe PMC"} xref: Reaxys:80142 {source="Reaxys"} xref: Wikipedia:Paraldehyde is_a: CHEBI:38044 ! trioxane relationship: has_role CHEBI:35717 ! sedative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SQYNKIJPMDEDEG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.15768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.07864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1OC(C)OC(C)O1" xsd:string [Term] id: CHEBI:27924 name: phenylhydrazine namespace: chebi_ontology alt_id: CHEBI:25995 alt_id: CHEBI:44985 alt_id: CHEBI:8099 def: "A phenylhydrazine that is the monophenyl derivative of hydrazine." [] subset: 3_STAR synonym: "1-PHENYLHYDRAZINE" RELATED [PDBeChem] synonym: "Hydrazinobenzene" RELATED [KEGG_COMPOUND] synonym: "hydrazobenzene" RELATED [ChemIDplus] synonym: "monophenylhydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "Phenyldiazane" RELATED [KEGG_COMPOUND] synonym: "Phenylhydrazin" RELATED [NIST_Chemistry_WebBook] synonym: "Phenylhydrazine" EXACT [KEGG_COMPOUND] synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC] synonym: "PhNHNH2" RELATED [ChEBI] xref: Beilstein:606080 {source="Beilstein"} xref: CAS:100-63-0 {source="NIST Chemistry WebBook"} xref: CAS:100-63-0 {source="ChemIDplus"} xref: CAS:100-63-0 {source="KEGG COMPOUND"} xref: Gmelin:26849 {source="Gmelin"} xref: KEGG:C02304 xref: MetaCyc:PHENYLHYDRAZINE xref: PDBeChem:PHZ xref: PMID:19627281 {source="Europe PMC"} xref: PMID:20585853 {source="Europe PMC"} xref: PMID:7144447 {source="Europe PMC"} xref: Reaxys:606080 {source="Reaxys"} xref: Wikipedia:Phenylhydrazine is_a: CHEBI:25996 ! phenylhydrazines 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 "C6H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKOOXMFOFWEVGF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.14120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NNc1ccccc1" xsd:string [Term] id: CHEBI:27928 name: parathion namespace: chebi_ontology alt_id: CHEBI:25857 alt_id: CHEBI:7927 subset: 3_STAR synonym: "diethyl p-nitrophenyl thiophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "diethyl parathion" RELATED [NIST_Chemistry_WebBook] synonym: "DNTP" RELATED [KEGG_COMPOUND] synonym: "ethyl parathion" RELATED [NIST_Chemistry_WebBook] synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" RELATED [KEGG_COMPOUND] synonym: "Parathion" EXACT [KEGG_COMPOUND] synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" RELATED [NIST_Chemistry_WebBook] synonym: "Thiophos" RELATED [KEGG_COMPOUND] xref: Beilstein:2059093 {source="Beilstein"} xref: CAS:56-38-2 {source="ChemIDplus"} xref: CAS:56-38-2 {source="NIST Chemistry WebBook"} xref: CAS:56-38-2 {source="KEGG COMPOUND"} xref: KEGG:C06604 xref: PPDB:506 xref: UM-BBD_compID:c0084 {source="UM-BBD"} is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14NO5PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCCNCVORNKJIRZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.26166" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "291.03303" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:27933 name: beta-lactam antibiotic namespace: chebi_ontology alt_id: CHEBI:10427 alt_id: CHEBI:22844 def: "An organonitrogen heterocyclic antibiotic that contains a beta-lactam ring." [] subset: 3_STAR synonym: "beta-Lactam antibiotics" RELATED [KEGG_COMPOUND] synonym: "beta-lactam antibiotics" RELATED [ChEBI] xref: KEGG:C03438 xref: PMID:19254642 {source="Europe PMC"} xref: PMID:22594007 {source="Europe PMC"} xref: Wikipedia:Beta-lactam_antibiotic is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:35627 ! beta-lactam [Term] id: CHEBI:27941 name: pullulan comment: LanguaL term definition: Food additive; technological purpose(s): film-forming agent, glazing agent. xref: Codex:\:1204 xref: Europe:\:1204 xref: http://www.langual.org/langual_thesaurus.asp?termid=B4447 is_a: CHEBI:26384 ! pullulans is_a: CHEBI:72813 ! exopolysaccharide is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "pullulan" 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:27958 name: cocaine namespace: chebi_ontology alt_id: CHEBI:23346 alt_id: CHEBI:3801 alt_id: CHEBI:41642 def: "A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca." [] subset: 3_STAR synonym: "(-)-cocaine" RELATED [ChEBI] synonym: "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)" RELATED [NIST_Chemistry_WebBook] synonym: "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Benzoylmethylecgonine" RELATED [ChemIDplus] synonym: "beta-Cocain" RELATED [KEGG_COMPOUND] synonym: "Cocain" RELATED [DrugBank] synonym: "Cocaina" RELATED [DrugBank] synonym: "COCAINE" EXACT [PDBeChem] synonym: "Cocaine" EXACT [KEGG_COMPOUND] synonym: "cocainum" RELATED [ChEBI] synonym: "Kokain" RELATED [ChemIDplus] synonym: "Kokain" RELATED [ChEBI] synonym: "l-Cocain" RELATED [KEGG_COMPOUND] synonym: "l-cocaine" RELATED [ChemIDplus] synonym: "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" RELATED [ChEBI] synonym: "methyl benzoylecgonine" RELATED [ChemIDplus] synonym: "Neurocaine" RELATED [ChemIDplus] xref: Beilstein:3621912 "Beilstein" xref: Beilstein:3621912 {source="Beilstein"} xref: Beilstein:5291037 "Beilstein" xref: Beilstein:5291037 {source="Beilstein"} xref: Beilstein:91034 "Beilstein" xref: Beilstein:91034 {source="Beilstein"} xref: CAS:50-36-2 "NIST Chemistry WebBook" xref: CAS:50-36-2 {source="NIST Chemistry WebBook"} xref: CAS:50-36-2 {source="ChemIDplus"} xref: CAS:50-36-2 {source="KEGG COMPOUND"} xref: Drug_Central:723 "DrugCentral" xref: Drug_Central:723 {source="DrugCentral"} xref: DrugBank:DB00907 xref: Gmelin:170209 "Gmelin" xref: Gmelin:170209 {source="Gmelin"} xref: KEGG:C01416 xref: KEGG:D00110 xref: KNApSAcK:C00002285 xref: MetaCyc:CPD-9776 xref: PDBeChem:COC xref: PMID:11416615 "Europe PMC" xref: PMID:11416615 {source="Europe PMC"} xref: PMID:11853120 "Europe PMC" xref: PMID:11853120 {source="Europe PMC"} xref: PMID:14962054 "Europe PMC" xref: PMID:14962054 {source="Europe PMC"} xref: PMID:17551070 "Europe PMC" xref: PMID:17551070 {source="Europe PMC"} xref: PMID:19536276 "Europe PMC" xref: PMID:19536276 {source="Europe PMC"} xref: PMID:21150772 "Europe PMC" xref: PMID:21150772 {source="Europe PMC"} xref: PMID:25303034 "Europe PMC" xref: PMID:25303034 {source="Europe PMC"} xref: Reaxys:5291037 {source="Reaxys"} xref: Reaxys:5291037 "Reaxys" xref: Reaxys:91034 {source="Reaxys"} xref: Reaxys:91034 "Reaxys" xref: Wikipedia:Cocaine is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:37332 ! tropane alkaloid is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: has_role CHEBI:50514 ! vasoconstrictor agent relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51039 ! dopamine uptake inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:60056 ! cocaine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H21NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZPUCINDJVBIVPJ-LJISPDSOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.35290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.14706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C" xsd:string [Term] id: CHEBI:27977 name: erythronolide B namespace: chebi_ontology alt_id: CHEBI:23954 alt_id: CHEBI:4847 subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "12-deoxyerythronolide A" RELATED [ChemIDplus] synonym: "Erythronolid B" RELATED [ChEBI] synonym: "Erythronolide B" EXACT [KEGG_COMPOUND] synonym: "erythronolide B" EXACT [UniProt] xref: Beilstein:1354077 {source="Beilstein"} xref: CAS:3225-82-9 {source="ChemIDplus"} xref: KEGG:C06635 is_a: CHEBI:23955 ! erythronolide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H38O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFBRGCCVTUPRFQ-HWRKYNCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "402.52222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "402.26175" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" xsd:string [Term] id: CHEBI:27991 name: benzonitrile namespace: chebi_ontology alt_id: CHEBI:22725 alt_id: CHEBI:3033 def: "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group." [] subset: 3_STAR synonym: "benzenenitrile" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic acid nitrile" RELATED [NIST_Chemistry_WebBook] synonym: "Benzonitrile" EXACT [KEGG_COMPOUND] synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "C6H5-CN" RELATED [IUPAC] synonym: "Cyanobenzene" RELATED [KEGG_COMPOUND] synonym: "Phenyl cyanide" RELATED [KEGG_COMPOUND] synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506893 {source="Beilstein"} xref: CAS:100-47-0 {source="ChemIDplus"} xref: CAS:100-47-0 {source="NIST Chemistry WebBook"} xref: CAS:100-47-0 {source="KEGG COMPOUND"} xref: Gmelin:2653 {source="Gmelin"} xref: KEGG:C09814 xref: MetaCyc:CPD-15582 xref: PMID:24129580 {source="Europe PMC"} xref: UM-BBD_compID:c0367 {source="UM-BBD"} xref: Wikipedia:Benzonitrile is_a: CHEBI:18379 ! nitrile is_a: CHEBI:22712 ! benzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JFDZBHWFFUWGJE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "103.12134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#Cc1ccccc1" xsd:string [Term] id: CHEBI:27998 name: tungsten namespace: chebi_ontology alt_id: CHEBI:27170 alt_id: CHEBI:9779 subset: 3_STAR synonym: "74W" RELATED [IUPAC] synonym: "Tungsten" EXACT [KEGG_COMPOUND] synonym: "tungsten" EXACT IUPAC_NAME [IUPAC] synonym: "tungsten atom" RELATED [ChEBI] synonym: "tungstene" RELATED [ChEBI] synonym: "tungsteno" RELATED [ChEBI] synonym: "volframio" RELATED [ChEBI] synonym: "W" RELATED [UniProt] synonym: "W" RELATED [IUPAC] synonym: "Wolfram" RELATED [NIST_Chemistry_WebBook] synonym: "wolfram" EXACT IUPAC_NAME [IUPAC] synonym: "wolframio" RELATED [ChEBI] synonym: "wolframium" RELATED [ChEBI] xref: CAS:7440-33-7 {source="NIST Chemistry WebBook"} xref: CAS:7440-33-7 {source="ChemIDplus"} xref: CAS:7440-33-7 {source="KEGG COMPOUND"} xref: Gmelin:16317 {source="Gmelin"} xref: KEGG:C00753 xref: PDBeChem:W xref: WebElements:W is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "W" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/W" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WFKWXMTUELFFGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.84000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.95093" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[W]" xsd:string [Term] id: CHEBI:28024 name: cyanic acid namespace: chebi_ontology alt_id: CHEBI:23422 alt_id: CHEBI:3968 subset: 3_STAR synonym: "[C(N)OH]" RELATED [IUPAC] synonym: "acide cyanique" RELATED [ChEBI] synonym: "acido cianico" RELATED [ChEBI] synonym: "acidum cyanicum" RELATED [ChEBI] synonym: "Cyanic acid" EXACT [KEGG_COMPOUND] synonym: "Cyansaeure" RELATED [ChEBI] synonym: "HOCN" RELATED [IUPAC] synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Zyansaeure" RELATED [ChEBI] xref: Beilstein:1732479 {source="Beilstein"} xref: CAS:420-05-3 {source="ChemIDplus"} xref: CAS:420-05-3 {source="NIST Chemistry WebBook"} xref: CAS:420-05-3 {source="KEGG COMPOUND"} xref: Chemspider:525 xref: Gmelin:839 {source="Gmelin"} xref: KEGG:C01417 xref: PDBeChem:0NM xref: PMID:12573832 {source="Europe PMC"} xref: PMID:12590561 {source="Europe PMC"} xref: PMID:16743625 {source="Europe PMC"} xref: PMID:16744204 {source="Europe PMC"} xref: PMID:19624192 {source="Europe PMC"} xref: PMID:20261791 {source="Europe PMC"} xref: PMID:20261792 {source="Europe PMC"} xref: PMID:20340793 {source="Europe PMC"} xref: PMID:237898 {source="Europe PMC"} xref: PMID:4368066 {source="Europe PMC"} xref: PMID:6493050 {source="Europe PMC"} is_a: CHEBI:23423 ! pseudohalogen oxoacid is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:29202 ! isocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNO/c2-1-3/h3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLJMAIOERFSOGZ-UHFFFAOYSA-N" 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 "OC#N" xsd:string [Term] id: CHEBI:28044 name: phenylalanine namespace: chebi_ontology alt_id: CHEBI:25984 alt_id: CHEBI:8089 def: "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." [] subset: 3_STAR synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "DL-Phenylalanine" RELATED [KEGG_COMPOUND] synonym: "F" RELATED [ChEBI] synonym: "fenilalanina" RELATED [ChEBI] synonym: "PHE" RELATED [ChEBI] synonym: "Phenylalanin" RELATED [ChEBI] synonym: "Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "phenylalanine" EXACT [ChEBI] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1910407 {source="Beilstein"} xref: CAS:150-30-1 {source="ChemIDplus"} xref: CAS:150-30-1 {source="NIST Chemistry WebBook"} xref: Gmelin:50836 {source="Gmelin"} xref: KEGG:C02057 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1910407 {source="Reaxys"} xref: Wikipedia:Phenylalanine is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_part CHEBI:22744 ! benzyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:32505 ! phenylalaninium 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-UHFFFAOYSA-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 "NC(Cc1ccccc1)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:28054 name: o-cresol namespace: chebi_ontology alt_id: CHEBI:10609 alt_id: CHEBI:25617 def: "A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene." [] subset: 3_STAR synonym: "1-hydroxy-2-methylbenzene" RELATED [ChemIDplus] synonym: "2-cresol" RELATED [ChemIDplus] synonym: "2-hydroxy-1-methylbenzene" RELATED [ChemIDplus] synonym: "2-Hydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "2-hydroxytoluene" RELATED [UniProt] synonym: "2-hydroxytoluene" RELATED [ChemIDplus] synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "o-Cresol" EXACT [KEGG_COMPOUND] synonym: "o-cresylic acid" RELATED [ChemIDplus] synonym: "o-Kresol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Methylphenol" RELATED [KEGG_COMPOUND] synonym: "ortho-cresol" RELATED [ChemIDplus] synonym: "orthocresol" RELATED [ChemIDplus] xref: Beilstein:506917 {source="Beilstein"} xref: CAS:95-48-7 {source="NIST Chemistry WebBook"} xref: CAS:95-48-7 {source="ChemIDplus"} xref: CAS:95-48-7 {source="KEGG COMPOUND"} xref: Gmelin:101619 {source="Gmelin"} xref: HMDB:HMDB0002055 xref: KEGG:C01542 xref: KNApSAcK:C00030878 xref: PDBeChem:JZ0 xref: PMID:15687000 {source="Europe PMC"} xref: Reaxys:506917 {source="Reaxys"} xref: UM-BBD_compID:c0281 {source="UM-BBD"} xref: Wikipedia:O-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/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QWVGKYWNOKOFNN-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 "Cc1ccccc1O" xsd:string [Term] id: CHEBI:28057 name: amylopectin namespace: chebi_ontology alt_id: CHEBI:22538 alt_id: CHEBI:2693 def: "A polydisperse highly branched polysaccharide derivative composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues." [] subset: 3_STAR synonym: "Amylopectin" EXACT [] xref: CAS:9037-22-3 xref: KEGG:C00317 is_a: CHEBI:18154 ! polysaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28063 name: o-xylene namespace: chebi_ontology alt_id: CHEBI:10611 alt_id: CHEBI:25623 alt_id: CHEBI:44697 def: "A xylene substituted by methyl groups at positions 1 and 2." [] subset: 3_STAR synonym: "1,2-dimethylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Dimethylbenzol" RELATED [ChEBI] synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC] synonym: "2-xylene" RELATED [ChemIDplus] synonym: "3,4-xylene" RELATED [NIST_Chemistry_WebBook] synonym: "o-Dimethylbenzene" RELATED [KEGG_COMPOUND] synonym: "o-Methyltoluene" RELATED [KEGG_COMPOUND] synonym: "o-Xylene" EXACT [KEGG_COMPOUND] synonym: "o-Xylol" RELATED [ChemIDplus] synonym: "ORTHO-XYLENE" RELATED [PDBeChem] synonym: "ortho-xylene" RELATED [MetaCyc] xref: Beilstein:1815558 {source="Beilstein"} xref: CAS:95-47-6 {source="KEGG COMPOUND"} xref: CAS:95-47-6 {source="NIST Chemistry WebBook"} xref: CAS:95-47-6 {source="ChemIDplus"} xref: Chemspider:6967 xref: DrugBank:DB03029 xref: FooDB:FDB005819 xref: Gmelin:67796 {source="Gmelin"} xref: HMDB:HMDB0059851 xref: KEGG:C07212 xref: KNApSAcK:C00056020 xref: MetaCyc:CPD-1421 xref: PDBeChem:OXE xref: PMID:10598955 {source="Europe PMC"} xref: PMID:11357330 {source="Europe PMC"} xref: PMID:18656653 {source="Europe PMC"} xref: PMID:19167006 {source="Europe PMC"} xref: PMID:22960059 {source="Europe PMC"} xref: PMID:24246944 {source="Europe PMC"} xref: PMID:24421258 {source="Europe PMC"} xref: PMID:28621498 {source="Europe PMC"} xref: PMID:31911380 {source="Europe PMC"} xref: PMID:33465657 {source="Europe PMC"} xref: PMID:7399721 {source="Europe PMC"} xref: PMID:7691530 {source="Europe PMC"} xref: Reaxys:1815558 {source="Reaxys"} xref: UM-BBD_compID:c0248 {source="UM-BBD"} xref: Wikipedia:O-Xylene is_a: CHEBI:27338 ! xylene 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/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CTQNGGLPUBDAKN-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 "Cc1ccccc1C" xsd:string [Term] id: CHEBI:28073 name: chromium atom namespace: chebi_ontology alt_id: CHEBI:23235 alt_id: CHEBI:3678 def: "A chromium group element atom that has atomic number 24." [] subset: 3_STAR synonym: "24Cr" RELATED [IUPAC] synonym: "Chrom" RELATED [ChemIDplus] synonym: "chrome" RELATED [ChEBI] synonym: "Chromium" RELATED [KEGG_COMPOUND] synonym: "chromium" EXACT IUPAC_NAME [IUPAC] synonym: "chromium" RELATED [ChEBI] synonym: "Cr" RELATED [KEGG_COMPOUND] synonym: "Cr" RELATED [IUPAC] synonym: "cromo" RELATED [ChEBI] xref: CAS:7440-47-3 {source="KEGG COMPOUND"} xref: CAS:7440-47-3 {source="ChemIDplus"} xref: KEGG:C06268 xref: WebElements:Cr is_a: CHEBI:33350 ! chromium group element atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYZAMTAEIAYCRO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "51.99610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "51.94051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cr]" xsd:string [Term] id: CHEBI:28078 name: 4-chlorophenol namespace: chebi_ontology alt_id: CHEBI:1807 alt_id: CHEBI:20340 def: "A monochlorophenol substituted at the pare position by a chlorine atom." [] subset: 3_STAR synonym: "4-Chlorophenol" EXACT [KEGG_COMPOUND] synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC] synonym: "p-Chlorophenol" RELATED [KEGG_COMPOUND] synonym: "p-chlorophenol" RELATED [ChEBI] synonym: "Parachlorophenol" RELATED [KEGG_COMPOUND] xref: Beilstein:507004 {source="Beilstein"} xref: CAS:106-48-9 {source="ChemIDplus"} xref: CAS:106-48-9 {source="NIST Chemistry WebBook"} xref: CAS:106-48-9 {source="KEGG COMPOUND"} xref: Gmelin:2902 {source="Gmelin"} xref: KEGG:C02124 xref: KEGG:D00149 xref: LINCS:LSM-2913 xref: MetaCyc:CPD-10870 xref: PDBeChem:4CH xref: PMID:10848923 {source="Europe PMC"} xref: PMID:24279624 {source="Europe PMC"} xref: PMID:24390833 {source="Europe PMC"} xref: PMID:24473310 {source="Europe PMC"} xref: PMID:24583212 {source="Europe PMC"} xref: PMID:24725749 {source="Europe PMC"} xref: PMID:24762698 {source="Europe PMC"} xref: PMID:24794625 {source="Europe PMC"} xref: PMID:24926596 {source="Europe PMC"} xref: Reaxys:507004 {source="Reaxys"} xref: UM-BBD_compID:c0295 {source="UM-BBD"} is_a: CHEBI:38857 ! monochlorophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WXNZTHHGJRFXKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.55600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.00289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:28088 name: genistein namespace: chebi_ontology alt_id: CHEBI:24204 alt_id: CHEBI:42763 alt_id: CHEBI:5302 def: "A 7-hydroxyisoflavone with additional hydroxy groups at positions 5 and 4'. It is a phytoestrogenic isoflavone with antioxidant properties." [] subset: 3_STAR synonym: "4',5,7-trihydroxyisoflavone" RELATED [] synonym: "5,7,4'-Trihydroxyisoflavone" RELATED [] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [] synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT [] synonym: "GENISTEIN" EXACT [] synonym: "Genistein" EXACT [] synonym: "Prunetol" RELATED [] synonym: "Sophoricol" RELATED [] xref: Beilstein:263823 xref: CAS:446-72-0 xref: Chemspider:4444448 xref: DrugBank:DB01645 xref: FooDB:FDB011828 xref: HMDB:HMDB0003217 xref: KEGG:C06563 xref: KEGG:D11680 xref: KNApSAcK:C00002526 xref: LINCS:LSM-5549 xref: LIPID_MAPS_instance:LMPK12050218 xref: MetaCyc:CPD-3141 xref: PDBeChem:GEN xref: PMID:10469641 xref: PMID:10741415 xref: PMID:10912792 xref: PMID:11564287 xref: PMID:12629420 xref: PMID:14654166 xref: PMID:15196699 xref: PMID:15288519 xref: PMID:15576033 xref: PMID:15772566 xref: PMID:15833883 xref: PMID:15853412 xref: PMID:16061678 xref: PMID:16166295 xref: PMID:17004897 xref: PMID:17979711 xref: PMID:18344977 xref: PMID:18413741 xref: PMID:18490856 xref: PMID:18815740 xref: PMID:19107852 xref: PMID:19402570 xref: PMID:20211733 xref: PMID:22303062 xref: PMID:24023812 xref: PMID:24297371 xref: PMID:24379139 xref: PMID:25593647 xref: PMID:26322379 xref: PMID:28166217 xref: PMID:28259640 xref: PMID:34314575 xref: Reaxys:263823 xref: Wikipedia:Genistein is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TZBJGXHYKVUXJN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "270.240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "270.05282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28097 name: chlorobenzene namespace: chebi_ontology alt_id: CHEBI:23131 alt_id: CHEBI:3623 def: "The simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine." [] subset: 3_STAR synonym: "Benzene chloride" RELATED [KEGG_COMPOUND] synonym: "Chlorobenzene" EXACT [KEGG_COMPOUND] synonym: "chlorobenzene" EXACT [UniProt] synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "Monochlorbenzol" RELATED [ChemIDplus] synonym: "Monochlorobenzene" RELATED [KEGG_COMPOUND] synonym: "PhCl" RELATED [ChEBI] synonym: "Phenyl chloride" RELATED [KEGG_COMPOUND] xref: Beilstein:605632 {source="Beilstein"} xref: CAS:108-90-7 {source="KEGG COMPOUND"} xref: CAS:108-90-7 {source="NIST Chemistry WebBook"} xref: CAS:108-90-7 {source="ChemIDplus"} xref: Gmelin:26704 {source="Gmelin"} xref: HMDB:HMDB0041855 xref: KEGG:C06990 xref: MetaCyc:CHLOROBENZENE xref: PDBeChem:8CL xref: PMID:23360185 {source="Europe PMC"} xref: PMID:23957149 {source="Europe PMC"} xref: PMID:24341791 {source="Europe PMC"} xref: Reaxys:605632 {source="Reaxys"} xref: UM-BBD_compID:c0105 {source="UM-BBD"} xref: Wikipedia:Chlorobenzene is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:46787 ! solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MVPPADPHJFYWMZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.55660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.00798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccccc1" xsd:string [Term] id: CHEBI:28112 name: nickel atom namespace: chebi_ontology alt_id: CHEBI:25515 alt_id: CHEBI:7552 def: "Chemical element (nickel group element atom) with atomic number 28." [] subset: 3_STAR synonym: "28Ni" RELATED [IUPAC] synonym: "Ni" RELATED [UniProt] synonym: "Ni" RELATED [IUPAC] synonym: "niccolum" RELATED [ChEBI] synonym: "Nickel" RELATED [ChEBI] synonym: "nickel" EXACT IUPAC_NAME [IUPAC] synonym: "nickel" RELATED [ChEBI] synonym: "niquel" RELATED [ChEBI] synonym: "Raney alloy" RELATED [ChemIDplus] xref: CAS:7440-02-0 {source="ChemIDplus"} xref: CAS:7440-02-0 {source="NIST Chemistry WebBook"} xref: CAS:7440-02-0 {source="KEGG COMPOUND"} xref: Gmelin:16229 {source="Gmelin"} xref: KEGG:C00291 xref: PMID:12756270 {source="Europe PMC"} xref: PMID:14634084 {source="Europe PMC"} xref: PMID:14734778 {source="Europe PMC"} xref: PMID:15165199 {source="Europe PMC"} xref: PMID:19828094 {source="Europe PMC"} xref: PMID:20477134 {source="Europe PMC"} xref: PMID:22762130 {source="Europe PMC"} xref: PMID:23142754 {source="Europe PMC"} xref: PMID:23317102 {source="Europe PMC"} xref: PMID:23692032 {source="Europe PMC"} xref: PMID:23692035 {source="Europe PMC"} xref: PMID:23723488 {source="Europe PMC"} xref: PMID:23834453 {source="Europe PMC"} xref: PMID:23857010 {source="Europe PMC"} xref: PMID:23895079 {source="Europe PMC"} xref: PMID:23909687 {source="Europe PMC"} xref: PMID:9060994 {source="Europe PMC"} xref: PMID:9886425 {source="Europe PMC"} xref: Reaxys:4122946 {source="Reaxys"} xref: WebElements:Ni xref: Wikipedia:Nickel is_a: CHEBI:33362 ! nickel group element atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:27027 ! micronutrient 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 "Ni" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ni" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PXHVJJICTQNCMI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.69340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.93534" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ni]" xsd:string [Term] id: CHEBI:28119 name: 2,3,7,8-tetrachlorodibenzodioxine namespace: chebi_ontology alt_id: CHEBI:19302 alt_id: CHEBI:869 subset: 3_STAR synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" RELATED [KEGG_COMPOUND] synonym: "2,3,7,8-Tetrachlorodibenzodioxin" RELATED [KEGG_COMPOUND] synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC] synonym: "Dioxin" RELATED [ChemIDplus] synonym: "dioxine" RELATED [ChemIDplus] synonym: "PCDD 48" RELATED [KEGG_COMPOUND] synonym: "TCDD" RELATED [KEGG_COMPOUND] synonym: "Tetrachlorodibenzodioxin" RELATED [KEGG_COMPOUND] synonym: "tetradioxin" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:271116 {source="Beilstein"} xref: CAS:1746-01-6 {source="NIST Chemistry WebBook"} xref: CAS:1746-01-6 {source="ChemIDplus"} xref: CAS:1746-01-6 {source="KEGG COMPOUND"} xref: Gmelin:366537 {source="Gmelin"} xref: KEGG:C07557 xref: LINCS:LSM-37232 xref: Wikipedia:2\,3\,7\,8-Tetrachlorodibenzo-P-Dioxin is_a: CHEBI:36682 ! polychlorinated dibenzodioxine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HGUFODBRKLSHSI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "321.96976" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.89654" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" xsd:string [Term] id: CHEBI:28123 name: diethanolamine namespace: chebi_ontology alt_id: CHEBI:23706 alt_id: CHEBI:4519 def: "A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent." [] subset: 3_STAR synonym: "2,2'-iminodiethanol" EXACT IUPAC_NAME [IUPAC] synonym: "bis-(2-hydroxy-ethyl)-amine" RELATED [ChEBI] synonym: "Diethanolamine" EXACT [KEGG_COMPOUND] synonym: "diethanolamine" EXACT [IUPAC] synonym: "diolamine" RELATED [ChemIDplus] synonym: "H2dea" RELATED [IUPAC] synonym: "N,N-di(hydroxyethyl)amine" RELATED [ChemIDplus] xref: CAS:111-42-2 {source="KEGG COMPOUND"} xref: CAS:111-42-2 {source="ChemIDplus"} xref: HMDB:HMDB0004437 xref: KEGG:C06772 xref: KEGG:D02337 xref: LINCS:LSM-26236 xref: PMID:12571685 {source="Europe PMC"} xref: PMID:15304302 {source="Europe PMC"} xref: PMID:23567043 {source="Europe PMC"} xref: PMID:24275050 {source="Europe PMC"} xref: Reaxys:605315 {source="Reaxys"} xref: UM-BBD_compID:c0589 {source="UM-BBD"} xref: Wikipedia:Diethanolamine is_a: CHEBI:23981 ! ethanolamines relationship: has_functional_parent CHEBI:16000 ! ethanolamine 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 "C4H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZBCBWPMODOFKDW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.13568" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCNCCO" xsd:string [Term] id: CHEBI:28124 name: 4,4'-methylene-bis-(2-chloroaniline) namespace: chebi_ontology alt_id: CHEBI:1741 alt_id: CHEBI:20264 def: "A chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge." [] subset: 3_STAR synonym: "4,4'-methanediylbis(2-chloroaniline)" EXACT IUPAC_NAME [IUPAC] synonym: "Methylenebis(chloroaniline)" RELATED [KEGG_COMPOUND] synonym: "MOCA" RELATED [KEGG_COMPOUND] xref: CAS:101-14-4 {source="KEGG COMPOUND"} xref: CAS:101-14-4 {source="ChemIDplus"} xref: KEGG:C10999 xref: PMID:19447850 {source="Europe PMC"} xref: PMID:21501672 {source="Europe PMC"} xref: Reaxys:1882318 {source="Reaxys"} xref: Wikipedia:4\,4'-Methylenebis(2-chloroaniline) is_a: CHEBI:23130 ! chloroaniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H12Cl2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IBOFVQJTBBUKMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.15400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.03775" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl" xsd:string [Term] id: CHEBI:28143 name: digitalin namespace: chebi_ontology alt_id: CHEBI:23725 alt_id: CHEBI:4546 subset: 3_STAR synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC] synonym: "Digitalin" EXACT [KEGG_COMPOUND] synonym: "Gitoxigenin 3-O-glucosyldigitaloside" RELATED [KEGG_COMPOUND] synonym: "Glucostrospeside" RELATED [ChemIDplus] xref: CAS:752-61-4 {source="KEGG COMPOUND"} xref: CAS:752-61-4 {source="ChemIDplus"} xref: Drug_Central:3143 {source="DrugCentral"} xref: KEGG:C08862 xref: KNApSAcK:C00003616 is_a: CHEBI:38092 ! cardenolide glycoside relationship: has_functional_parent CHEBI:38105 ! gitoxigenin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H56O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKNOLMVLQUPVMU-YMMLYESFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "712.82144" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "712.36701" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O" xsd:string [Term] id: CHEBI:28145 name: dibenzofuran namespace: chebi_ontology alt_id: CHEBI:23680 alt_id: CHEBI:4499 def: "A mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions." [] subset: 3_STAR synonym: "DBF" RELATED [UM-BBD] synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC] synonym: "Dibenzofuran" EXACT [KEGG_COMPOUND] synonym: "dibenzofuran" EXACT [UniProt] synonym: "Diphenylene oxide" RELATED [KEGG_COMPOUND] xref: Beilstein:121100 {source="Beilstein"} xref: CAS:132-64-9 {source="NIST Chemistry WebBook"} xref: CAS:132-64-9 {source="KEGG COMPOUND"} xref: CAS:132-64-9 {source="ChemIDplus"} xref: Gmelin:67825 {source="Gmelin"} xref: KEGG:C07729 xref: PMID:12009135 {source="Europe PMC"} xref: PMID:20686914 {source="Europe PMC"} xref: PMID:21554085 {source="Europe PMC"} xref: Reaxys:121100 {source="Reaxys"} xref: UM-BBD_compID:c0039 {source="UM-BBD"} xref: Wikipedia:Dibenzofuran is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:38922 ! dibenzofurans 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 "C12H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TXCDCPKCNAJMEE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.19132" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2c(c1)oc1ccccc21" xsd:string [Term] id: CHEBI:28179 name: benzamide namespace: chebi_ontology alt_id: CHEBI:22701 alt_id: CHEBI:3021 alt_id: CHEBI:46351 def: "An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides." [] subset: 3_STAR synonym: "Benzamide" EXACT [KEGG_COMPOUND] synonym: "benzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Benzenecarboxamide" RELATED [ChemIDplus] synonym: "Benzoic acid amide" RELATED [ChemIDplus] synonym: "Benzoylamide" RELATED [ChemIDplus] synonym: "PhC(=O)NH2" RELATED [ChEBI] synonym: "PhC(O)NH2" RELATED [ChEBI] synonym: "Phenylcarboxamide" RELATED [ChemIDplus] synonym: "Phenylcarboxyamide" RELATED [ChemIDplus] xref: Beilstein:385876 {source="Beilstein"} xref: CAS:55-21-0 {source="ChemIDplus"} xref: CAS:55-21-0 {source="NIST Chemistry WebBook"} xref: CAS:55-21-0 {source="KEGG COMPOUND"} xref: HMDB:HMDB0004461 xref: KEGG:C09815 xref: PMID:20133863 {source="Europe PMC"} xref: Reaxys:385876 {source="Reaxys"} xref: UM-BBD_compID:c0368 {source="UM-BBD"} xref: Wikipedia:Benzamide is_a: CHEBI:22702 ! benzamides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KXDAEFPNCMNJSK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.13662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.05276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:28196 name: erythromycin B namespace: chebi_ontology alt_id: CHEBI:23949 alt_id: CHEBI:4842 def: "An erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "12-deoxyerythromycin" RELATED [ChemIDplus] synonym: "beritromicina" RELATED INN [ChemIDplus] synonym: "Berythromycin" RELATED [KEGG_COMPOUND] synonym: "berythromycin" RELATED INN [ChemIDplus] synonym: "berythromycine" RELATED INN [ChemIDplus] synonym: "berythromycinum" RELATED INN [ChemIDplus] synonym: "Erythromycin B" EXACT [KEGG_COMPOUND] xref: Beilstein:5206722 {source="ChemIDplus"} xref: Beilstein:74652 {source="Beilstein"} xref: CAS:527-75-3 {source="ChemIDplus"} xref: KEGG:C06653 xref: KEGG:D03098 xref: LIPID_MAPS_instance:LMPK04000012 {source="LIPID MAPS"} xref: MetaCyc:CPD-13805 xref: Patent:CN101104631 xref: PMID:10669574 {source="Europe PMC"} xref: PMID:20381987 {source="Europe PMC"} xref: PMID:21175699 {source="Europe PMC"} xref: Reaxys:74652 {source="Reaxys"} is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:27977 ! erythronolide B property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H67NO12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IDRYSCOQVVUBIJ-PPGFLMPOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "717.92742" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "717.46633" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" xsd:string [Term] id: CHEBI:28197 name: daidzein namespace: chebi_ontology alt_id: CHEBI:23558 alt_id: CHEBI:4306 def: "A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'." [] subset: 3_STAR synonym: "4',7-dihydroxyisoflavone" RELATED [] synonym: "7,4'-dihydroxyisoflavone" RELATED [] synonym: "7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone" RELATED [] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" RELATED [] synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT [] synonym: "Daidzein" EXACT [] synonym: "daidzeol" RELATED [] synonym: "isoaurostatin" RELATED [] xref: Beilstein:231523 xref: CAS:486-66-8 xref: HMDB:HMDB0003312 xref: KEGG:C10208 xref: KNApSAcK:C00009380 xref: LINCS:LSM-2935 xref: LIPID_MAPS_instance:LMPK12050038 xref: MetaCyc:DAIDZEIN xref: PMID:11193416 xref: PMID:16802696 xref: PMID:23267126 xref: PMID:23337939 xref: PMID:23342971 xref: PMID:23439294 xref: PMID:9544566 xref: Reaxys:231523 xref: Wikipedia:Daidzein is_a: CHEBI:38755 ! hydroxyisoflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQSIJRDFPHDXIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.23750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28200 name: 2-chloroethanol namespace: chebi_ontology alt_id: CHEBI:1044 alt_id: CHEBI:19507 def: "A chloroethanol carrying a chloro substituent at position 2." [] subset: 3_STAR synonym: "2-Chloroethanol" EXACT [KEGG_COMPOUND] synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-chloroethanol" EXACT [UniProt] synonym: "2-chloroethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-chloroethanol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-chloroethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylene chlorohydrin" RELATED [KEGG_COMPOUND] synonym: "Glycol chlorohydrin" RELATED [KEGG_COMPOUND] xref: Beilstein:878139 {source="Beilstein"} xref: CAS:107-07-3 {source="ChemIDplus"} xref: CAS:107-07-3 {source="NIST Chemistry WebBook"} xref: CAS:107-07-3 {source="KEGG COMPOUND"} xref: Gmelin:25389 {source="Gmelin"} xref: KEGG:C06753 xref: PMID:20056735 {source="Europe PMC"} xref: PMID:21266185 {source="Europe PMC"} xref: PMID:767010 {source="Europe PMC"} xref: PMID:7766127 {source="Europe PMC"} xref: PMID:8462123 {source="Europe PMC"} xref: Reaxys:878139 {source="Reaxys"} xref: UM-BBD_compID:c0005 {source="UM-BBD"} xref: Wikipedia:2-Chloroethanol is_a: CHEBI:23141 ! chloroethanol 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 "C2H5ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SZIFAVKTNFCBPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.51320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.00289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCCl" xsd:string [Term] id: CHEBI:28201 name: rotenone namespace: chebi_ontology alt_id: CHEBI:26583 alt_id: CHEBI:8897 def: "A member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica)." [] subset: 3_STAR synonym: "(-)-cis-rotenone" RELATED [ChemIDplus] synonym: "(-)-rotenone" RELATED [ChemIDplus] synonym: "(12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano[3,4-b]furano [2,3-h]chroman-6-one" RELATED [ChEBI] synonym: "(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one" EXACT IUPAC_NAME [IUPAC] synonym: "5'beta-rotenone" RELATED [NIST_Chemistry_WebBook] synonym: "[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one" RELATED [NIST_Chemistry_WebBook] synonym: "barbasco" RELATED [ChemIDplus] synonym: "canex" RELATED [ChemIDplus] synonym: "dactinol" RELATED [ChemIDplus] synonym: "Derris" RELATED [ChEBI] synonym: "noxfire" RELATED [ChemIDplus] synonym: "paraderil" RELATED [ChemIDplus] synonym: "Rotenone" EXACT [KEGG_COMPOUND] synonym: "tubatoxin" RELATED [ChemIDplus] xref: Beilstein:99070 {source="Beilstein"} xref: BPDB:587 xref: CAS:83-79-4 {source="ChemIDplus"} xref: CAS:83-79-4 {source="NIST Chemistry WebBook"} xref: CAS:83-79-4 {source="KEGG COMPOUND"} xref: DrugBank:DB11457 xref: FooDB:FDB012837 xref: HMDB:HMDB0034436 xref: KEGG:C07593 xref: KNApSAcK:C00002568 xref: LINCS:LSM-5260 xref: LIPID_MAPS_instance:LMPK12060007 {source="LIPID MAPS"} xref: Patent:CN102007944 xref: Patent:CN102090406 xref: PDBeChem:970 xref: PMID:14976342 {source="Europe PMC"} xref: PMID:15043430 {source="Europe PMC"} xref: PMID:15790535 {source="Europe PMC"} xref: PMID:17077549 {source="Europe PMC"} xref: PMID:19013527 {source="Europe PMC"} xref: PMID:32972993 {source="Europe PMC"} xref: PMID:33402167 {source="Europe PMC"} xref: PMID:33901458 {source="Europe PMC"} xref: PMID:33961406 {source="Europe PMC"} xref: Reaxys:99070 {source="Reaxys"} xref: VSDB:587 xref: Wikipedia:Rotenone is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:72581 ! rotenones relationship: has_role CHEBI:167183 ! piscicide relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:38498 ! mitochondrial NADH:ubiquinone reductase inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H22O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JUVIOZPCNVVQFO-HBGVWJBISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "394.423" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "394.14164" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC2=C3O[C@]4([H])COC5=C(C=C(OC)C(OC)=C5)[C@]4([H])C(=O)C3=CC=C2O1)C(C)=C" xsd:string [Term] id: CHEBI:28217 name: acrylonitrile namespace: chebi_ontology alt_id: CHEBI:22217 alt_id: CHEBI:2442 def: "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group." [] subset: 3_STAR synonym: "2-propenenitrile" RELATED [NIST_Chemistry_WebBook] synonym: "Acrylnitril" RELATED [ChemIDplus] synonym: "Acrylonitrile" EXACT [KEGG_COMPOUND] synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "Acrylsaeurenitril" RELATED [ChEBI] synonym: "cyanure de vinyle" RELATED [ChemIDplus] synonym: "nitrile acrylique" RELATED [ChemIDplus] synonym: "Propenenitrile" RELATED [KEGG_COMPOUND] synonym: "Vinyl cyanide" RELATED [KEGG_COMPOUND] xref: Beilstein:605310 {source="Beilstein"} xref: CAS:107-13-1 {source="ChemIDplus"} xref: CAS:107-13-1 {source="NIST Chemistry WebBook"} xref: CAS:107-13-1 {source="KEGG COMPOUND"} xref: KEGG:C01998 xref: PDBeChem:6AC xref: PMID:12075111 {source="Europe PMC"} xref: PMID:23043843 {source="Europe PMC"} xref: PMID:24248151 {source="Europe PMC"} xref: PMID:28782019 {source="Europe PMC"} xref: PMID:28965700 {source="Europe PMC"} xref: PMID:29217572 {source="Europe PMC"} xref: PMID:29713581 {source="Europe PMC"} xref: PMID:8330351 {source="Europe PMC"} xref: PMID:9598299 {source="Europe PMC"} xref: PPDB:2545 xref: Reaxys:605310 {source="Reaxys"} xref: UM-BBD_compID:c0148 {source="UM-BBD"} is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:80291 ! aliphatic nitrile relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:76946 ! fungal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H3N/c1-2-3-4/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLHHRLWOUZZQLW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "53.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=CC#N" xsd:string [Term] id: CHEBI:28222 name: 1,2,4-trichlorobenzene namespace: chebi_ontology alt_id: CHEBI:18861 alt_id: CHEBI:483 def: "A trichlorobenzene with chloro substituents at positions 1, 2 and 4." [] subset: 3_STAR synonym: "1,2,4-Trichlorbenzol" RELATED [ChEBI] synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG_COMPOUND] synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,4-trichlorobenzene" EXACT [UniProt] synonym: "1,2,5-trichlorobenzene" RELATED [UM-BBD] synonym: "as-trichlorobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "Trichlorobenzene A" RELATED [KEGG_COMPOUND] synonym: "unsym-trichlorobenzene" RELATED [ChemIDplus] xref: Beilstein:956819 {source="Beilstein"} xref: CAS:120-82-1 {source="NIST Chemistry WebBook"} xref: CAS:120-82-1 {source="KEGG COMPOUND"} xref: CAS:120-82-1 {source="ChemIDplus"} xref: Gmelin:261300 {source="Gmelin"} xref: KEGG:C06594 xref: MetaCyc:124-TCB xref: PMID:16271379 {source="Europe PMC"} xref: Reaxys:956819 {source="Reaxys"} xref: UM-BBD_compID:c0465 {source="UM-BBD"} xref: Wikipedia:1\,2\,4-Trichlorobenzene is_a: CHEBI:27096 ! trichlorobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PBKONEOXTCPAFI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.44612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.93003" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI:28239 name: erythromycin E namespace: chebi_ontology alt_id: CHEBI:23952 alt_id: CHEBI:4845 subset: 3_STAR synonym: "(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione" EXACT IUPAC_NAME [IUPAC] synonym: "1'',16-epoxyerythromycin" RELATED [ChemIDplus] synonym: "Erythromycin E" EXACT [KEGG_COMPOUND] xref: CAS:41451-91-6 {source="ChemIDplus"} xref: KEGG:C06634 is_a: CHEBI:48923 ! erythromycin is_a: CHEBI:71989 ! ortho ester relationship: has_functional_parent CHEBI:42355 ! erythromycin A property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H65NO14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PRUSTPADOGZAML-LMXGZOGMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "747.91034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "747.44051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:28262 name: dimethyl sulfoxide namespace: chebi_ontology alt_id: CHEBI:23801 alt_id: CHEBI:42138 alt_id: CHEBI:4612 def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." [] subset: 3_STAR synonym: "(CH3)2SO" RELATED [NIST_Chemistry_WebBook] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC] synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem] synonym: "Dimethyl sulfoxide" EXACT [KEGG_COMPOUND] synonym: "dimethyl sulfoxide" EXACT [UniProt] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus] synonym: "dimethyl sulfur oxide" RELATED [NIST_Chemistry_WebBook] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus] synonym: "Dimethylsulfoxid" RELATED [ChEBI] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus] synonym: "DMSO" RELATED [KEGG_COMPOUND] synonym: "dmso" RELATED [IUPAC] synonym: "methylsulfinylmethane" RELATED [ChemIDplus] synonym: "S(O)Me2" RELATED [ChEBI] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus] xref: Beilstein:506008 {source="Beilstein"} xref: CAS:67-68-5 {source="NIST Chemistry WebBook"} xref: CAS:67-68-5 {source="ChemIDplus"} xref: CAS:67-68-5 {source="KEGG COMPOUND"} xref: Chemspider:659 xref: Drug_Central:906 {source="DrugCentral"} xref: DrugBank:DB01093 xref: FooDB:FDB000764 xref: Gmelin:1556 {source="Gmelin"} xref: HMDB:HMDB0002151 xref: KEGG:C11143 xref: KEGG:D01043 xref: KNApSAcK:C00053120 xref: LINCS:LSM-36361 xref: MetaCyc:DMSO xref: PDBeChem:DMS xref: PMID:10298633 {source="Europe PMC"} xref: PMID:11162043 {source="Europe PMC"} xref: PMID:11350866 {source="Europe PMC"} xref: PMID:11474739 {source="Europe PMC"} xref: PMID:12663039 {source="Europe PMC"} xref: PMID:15237653 {source="Europe PMC"} xref: PMID:15588915 {source="Europe PMC"} xref: PMID:15868171 {source="Europe PMC"} xref: PMID:16434015 {source="Europe PMC"} xref: PMID:16522014 {source="Europe PMC"} xref: PMID:19096138 {source="Europe PMC"} xref: PMID:19382398 {source="Europe PMC"} xref: PMID:19443933 {source="Europe PMC"} xref: PMID:20828537 {source="Europe PMC"} xref: PMID:21426213 {source="Europe PMC"} xref: PMID:22030943 {source="Europe PMC"} xref: PMID:22722716 {source="Europe PMC"} xref: PMID:22768202 {source="Europe PMC"} xref: PMID:22814967 {source="Europe PMC"} xref: PMID:23050031 {source="Europe PMC"} xref: PMID:23313473 {source="Europe PMC"} xref: PMID:28220525 {source="Europe PMC"} xref: PMID:29938311 {source="Europe PMC"} xref: PMID:31489176 {source="Europe PMC"} xref: PMID:3510103 {source="Europe PMC"} xref: PMID:3898376 {source="Europe PMC"} xref: PMID:3916302 {source="Europe PMC"} xref: PMID:4223708 {source="Europe PMC"} xref: PMID:4556944 {source="Europe PMC"} xref: PMID:4963226 {source="Europe PMC"} xref: PMID:6309056 {source="Europe PMC"} xref: PMID:6379027 {source="Europe PMC"} xref: Reaxys:506008 {source="Reaxys"} xref: UM-BBD_compID:c0236 {source="UM-BBD"} xref: Wikipedia:Dimethyl_sulfoxide is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22063 ! sulfoxide relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:37335 ! MRI contrast agent relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50247 ! antidote 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 "C2H6OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.01394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(C)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28266 name: fluorene namespace: chebi_ontology alt_id: CHEBI:24058 alt_id: CHEBI:5112 def: "An ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives" [] subset: 3_STAR synonym: "2,2'-Methylenebiphenyl" RELATED [KEGG_COMPOUND] synonym: "2,3-benzindene" RELATED [ChemIDplus] synonym: "9H-fluorene" EXACT IUPAC_NAME [IUPAC] synonym: "Diphenylenemethane" RELATED [KEGG_COMPOUND] synonym: "Fluoren" RELATED [ChEBI] synonym: "Fluorene" EXACT [KEGG_COMPOUND] synonym: "fluorene" EXACT IUPAC_NAME [IUPAC] synonym: "o-biphenylenemethane" RELATED [NIST_Chemistry_WebBook] synonym: "o-biphenylmethane" RELATED [ChemIDplus] xref: Beilstein:1363491 {source="Beilstein"} xref: CAS:86-73-7 {source="KEGG COMPOUND"} xref: CAS:86-73-7 {source="ChemIDplus"} xref: CAS:86-73-7 {source="NIST Chemistry WebBook"} xref: Chemspider:6592 xref: FooDB:FDB007671 xref: Gmelin:28451 {source="Gmelin"} xref: KEGG:C07715 xref: MetaCyc:FLUORENE xref: PDBeChem:9FL xref: PMID:15120562 {source="Europe PMC"} xref: PMID:15800860 {source="Europe PMC"} xref: PMID:16539455 {source="Europe PMC"} xref: PMID:17129129 {source="Europe PMC"} xref: PMID:17243671 {source="Europe PMC"} xref: PMID:17285163 {source="Europe PMC"} xref: PMID:17824593 {source="Europe PMC"} xref: PMID:19060398 {source="Europe PMC"} xref: PMID:21110374 {source="Europe PMC"} xref: PMID:21478643 {source="Europe PMC"} xref: PMID:23202077 {source="Europe PMC"} xref: PMID:24584240 {source="Europe PMC"} xref: PMID:24889657 {source="Europe PMC"} xref: PMID:28409789 {source="Europe PMC"} xref: Reaxys:1363491 {source="Reaxys"} xref: UM-BBD_compID:c0388 {source="UM-BBD"} xref: Wikipedia:Fluorene is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIHNNTQXNPWCJQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C2=CC=CC=C2C2=CC=CC=C12" xsd:string [Term] id: CHEBI:28300 name: glutamine namespace: chebi_ontology alt_id: CHEBI:24316 alt_id: CHEBI:5432 def: "An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4." [] subset: 3_STAR synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "glutamic acid gamma-amide" RELATED [ChEBI] synonym: "Glutamin" RELATED [ChEBI] synonym: "Glutamine" EXACT [KEGG_COMPOUND] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Hgln" RELATED [IUPAC] xref: Beilstein:1723795 {source="Beilstein"} xref: CAS:585-21-7 {source="ChemIDplus"} xref: CAS:6899-04-3 {source="KEGG COMPOUND"} xref: CAS:6899-04-3 {source="ChemIDplus"} xref: Gmelin:27318 {source="Gmelin"} xref: KEGG:C00303 xref: KNApSAcK:C00001359 xref: Reaxys:1723795 {source="Reaxys"} xref: Wikipedia:Glutamine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50331 ! 3-amino-3-oxopropyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:32679 ! glutaminium 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(N)=O)C(O)=O" xsd:string [Term] id: CHEBI:28304 name: heparin namespace: chebi_ontology alt_id: CHEBI:24501 alt_id: CHEBI:5664 def: "A highly sulfated linear glycosaminoglycan comprising complex patterns of uronic acid-(1->4)-D-glucosamine repeating subunits. Used as an injectable anticoagulant, it has the highest negative charge density of any known biological molecule." [] subset: 3_STAR synonym: "Bemiparin" RELATED [ChemIDplus] synonym: "Bemiparin" RELATED [KEGG_COMPOUND] synonym: "Certoparin" RELATED [ChemIDplus] synonym: "Cy 222" RELATED [ChemIDplus] synonym: "Enoxaparin" RELATED [KEGG_COMPOUND] synonym: "Fluxum" RELATED [ChemIDplus] synonym: "Heparin" EXACT [KEGG_COMPOUND] synonym: "heparin" EXACT [UniProt] synonym: "heparina" RELATED INN [ChemIDplus] synonym: "heparine" RELATED INN [ChemIDplus] synonym: "Heparinic acid" RELATED [ChemIDplus] synonym: "heparinum" RELATED INN [ChemIDplus] synonym: "Parnaparin" RELATED [ChemIDplus] synonym: "Reviparin" RELATED [ChemIDplus] synonym: "Sandoparin" RELATED [ChemIDplus] xref: CAS:9005-49-6 {source="KEGG COMPOUND"} xref: CAS:9005-49-6 {source="ChemIDplus"} xref: DrugBank:DB01109 xref: KEGG:C00374 xref: KEGG:D07510 xref: PMID:16860191 {source="Europe PMC"} xref: PMID:18809206 {source="Europe PMC"} xref: PMID:8713797 {source="Europe PMC"} xref: Wikipedia:Heparin is_a: CHEBI:24505 ! heparins relationship: has_role CHEBI:50249 ! anticoagulant property_value: http://purl.obolibrary.org/obo/chebi/formula "(C26H40N2O36S5)n" xsd:string [Term] id: CHEBI:28328 name: D-galactosamine namespace: chebi_ontology alt_id: CHEBI:20951 alt_id: CHEBI:4135 alt_id: CHEBI:447526 def: "The D-stereoisomer of galactosamine." [] subset: 3_STAR xref: PMID:16530410 {source="ChEMBL"} xref: PMID:19067146 {source="Europe PMC"} xref: PMID:6196640 {source="Europe PMC"} xref: Wikipedia:Galactosamine is_a: CHEBI:24156 ! galactosamine 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 "C6H13NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.171" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.07937" xsd:string [Term] id: CHEBI:28331 name: erythromycin D namespace: chebi_ontology alt_id: CHEBI:23951 alt_id: CHEBI:4844 subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Erythromycin D" EXACT [KEGG_COMPOUND] xref: Beilstein:8466359 {source="Beilstein"} xref: KEGG:C06633 xref: PDBeChem:EY5 is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:27977 ! erythronolide B relationship: is_conjugate_base_of CHEBI:63677 ! erythromycin D(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H65NO12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CLQUUOKNEOQBSW-KEGKUKQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "703.90084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "703.45068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" xsd:string [Term] id: CHEBI:28358 name: rac-lactic acid namespace: chebi_ontology alt_id: CHEBI:24998 alt_id: CHEBI:6351 def: "A racemate comprising equimolar amounts of (R)- and (S)-lactic acid." [] subset: 3_STAR synonym: "(+-)-2-hydroxypropanoic acid" RELATED [ChEBI] synonym: "2-Hydroxypropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-hydroxypropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "E270" RELATED [ChEBI] synonym: "Lactic acid" RELATED [KEGG_COMPOUND] synonym: "Milchsaeure" RELATED [ChEBI] synonym: "rac-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1209341 {source="Beilstein"} xref: CAS:50-21-5 {source="ChemIDplus"} xref: CAS:50-21-5 {source="NIST Chemistry WebBook"} xref: CAS:50-21-5 {source="KEGG COMPOUND"} xref: DrugBank:DB04398 xref: KEGG:C01432 xref: KEGG:D00111 xref: LIPID_MAPS_instance:LMFA01050002 {source="LIPID MAPS"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: Reaxys:1209341 {source="Reaxys"} xref: Wikipedia:Lactic_acid is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:42111 ! (R)-lactic acid relationship: has_part CHEBI:422 ! (S)-lactic acid relationship: has_role CHEBI:64049 ! food acidity regulator relationship: is_conjugate_acid_of CHEBI:24996 ! lactate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVZLHPXEUGJPAH-QNDGGIRCSA-N" 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: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)([C@@H](O)C)O.C(=O)([C@H](O)C)O" xsd:string [Term] id: CHEBI:28383 name: alpha,omega-dicarboxylic acid namespace: chebi_ontology alt_id: CHEBI:10197 alt_id: CHEBI:13780 alt_id: CHEBI:22361 subset: 3_STAR synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG_COMPOUND] synonym: "alpha,omega-dicarboxylic acids" RELATED [ChEBI] xref: KEGG:C04025 is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:28384 name: vitamin K namespace: chebi_ontology alt_id: CHEBI:10009 alt_id: CHEBI:27301 alt_id: CHEBI:27307 def: "Any member of a group of fat-soluble 2-methyl-1,4-napthoquinones that exhibit biological activity against vitamin K deficiency. Vitamin K is required for the synthesis of prothrombin and certain other blood coagulation factors." [] subset: 3_STAR synonym: "Vitamin K" EXACT [KEGG_COMPOUND] synonym: "vitamin K vitamer" RELATED [ChEBI] synonym: "vitamin K vitamers" RELATED [ChEBI] synonym: "vitamine K" RELATED [ChEBI] synonym: "vitamins K" RELATED [ChEBI] xref: CAS:12001-79-5 {source="ChemIDplus"} xref: CAS:12001-79-5 {source="KEGG COMPOUND"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3754 xref: KEGG:C01628 xref: MetaCyc:CPD-11501 xref: PMID:26413183 {source="Europe PMC"} xref: PMID:33255760 {source="Europe PMC"} xref: PMID:34109217 {source="Europe PMC"} xref: Wikipedia:Vitamin_K is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: FOODON:03413751 ! food supplements, vitamin substances (ec) relationship: has_role CHEBI:24020 ! fat-soluble vitamin (role) relationship: has_role CHEBI:75771 ! mouse metabolite property_value: IAO:0000118 "vitamin k" 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:28398 name: butan-2-one namespace: chebi_ontology alt_id: CHEBI:25249 alt_id: CHEBI:6858 def: "A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2." [] subset: 3_STAR synonym: "2-Butanon" RELATED [ChEBI] synonym: "2-Butanone" RELATED [KEGG_COMPOUND] synonym: "3-butanone" RELATED [ChemIDplus] synonym: "Aethylmethylketon" RELATED [ChemIDplus] synonym: "butan-2-one" EXACT [UniProt] synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "butanone" RELATED [NIST_Chemistry_WebBook] synonym: "butanone 2" RELATED [NIST_Chemistry_WebBook] synonym: "C2H5COCH3" RELATED [NIST_Chemistry_WebBook] synonym: "ethyl methyl cetone" RELATED [ChemIDplus] synonym: "Ethyl methyl ketone" RELATED [KEGG_COMPOUND] synonym: "ethyl(methyl) ketone" RELATED [ChEBI] synonym: "ethylmethyl ketone" RELATED [ChEBI] synonym: "Ethylmethylketon" RELATED [NIST_Chemistry_WebBook] synonym: "meetco" RELATED [UM-BBD] synonym: "MEK" RELATED [KEGG_COMPOUND] synonym: "methyl acetone" RELATED [ChemIDplus] synonym: "methyl ethyl cetone" RELATED [ChEBI] synonym: "Methyl ethyl ketone" RELATED [KEGG_COMPOUND] synonym: "methyl(ethyl) ketone" RELATED [ChEBI] synonym: "methylacetone" RELATED [NIST_Chemistry_WebBook] synonym: "methylethyl ketone" RELATED [ChemIDplus] synonym: "Methylethylketon" RELATED [ChEBI] synonym: "oxobutane" RELATED [UM-BBD] xref: Beilstein:741880 {source="Beilstein"} xref: CAS:78-93-3 {source="ChemIDplus"} xref: CAS:78-93-3 {source="NIST Chemistry WebBook"} xref: CAS:78-93-3 {source="KEGG COMPOUND"} xref: Gmelin:25656 {source="Gmelin"} xref: HMDB:HMDB0000474 xref: KEGG:C02845 xref: LIPID_MAPS_instance:LMFA12000043 {source="LIPID MAPS"} xref: MetaCyc:MEK xref: PMID:20403429 {source="Europe PMC"} xref: PMID:23050457 {source="Europe PMC"} xref: Reaxys:741880 {source="Reaxys"} xref: UM-BBD_compID:c0020 {source="UM-BBD"} xref: Wikipedia:Butanone is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:18044 ! dialkyl ketone is_a: CHEBI:22951 ! butanone is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZWEHNKRNPOVVGH-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 "CCC(C)=O" xsd:string [Term] id: CHEBI:28428 name: beta-hexachlorocyclohexane namespace: chebi_ontology alt_id: CHEBI:22757 alt_id: CHEBI:3071 def: "The beta-isomer of hexachlorocyclohexane." [] subset: 3_STAR synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST_Chemistry_WebBook] synonym: "(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG_COMPOUND] synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST_Chemistry_WebBook] synonym: "beta-benzene hexachloride" RELATED [NIST_Chemistry_WebBook] synonym: "beta-BHC" RELATED [NIST_Chemistry_WebBook] synonym: "beta-BHC" RELATED [KEGG_COMPOUND] synonym: "beta-HCH" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Hexachlorocyclohexane" EXACT [KEGG_COMPOUND] synonym: "beta-Lindane" RELATED [KEGG_COMPOUND] synonym: "beta-lindane" RELATED [NIST_Chemistry_WebBook] synonym: "trans-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1907338 {source="ChemIDplus"} xref: CAS:319-85-7 {source="ChemIDplus"} xref: CAS:319-85-7 {source="KEGG COMPOUND"} xref: CAS:319-85-7 {source="NIST Chemistry WebBook"} xref: KEGG:C06988 xref: PMID:19760616 {source="Europe PMC"} xref: PMID:23866943 {source="Europe PMC"} xref: PMID:24183346 {source="Europe PMC"} xref: PMID:24361731 {source="Europe PMC"} xref: PMID:32525731 {source="Europe PMC"} xref: PMID:32675895 {source="Europe PMC"} xref: PMID:32906049 {source="Europe PMC"} xref: Reaxys:1907338 {source="Reaxys"} xref: UM-BBD_compID:c0139 {source="UM-BBD"} is_a: CHEBI:24536 ! hexachlorocyclohexane is_a: CHEBI:38656 ! organochlorine pesticide 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 "C6H6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLYXXMFPNIAWKQ-CDRYSYESSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.86007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl" xsd:string [Term] id: CHEBI:28479 name: D-tyrosine namespace: chebi_ontology alt_id: CHEBI:21111 alt_id: CHEBI:42299 alt_id: CHEBI:4258 def: "An optically active form of tyrosine having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "(R)-3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "D-Tyr" RELATED [ChEBI] synonym: "D-Tyrosin" RELATED [ChEBI] synonym: "D-TYROSINE" EXACT [PDBeChem] synonym: "D-Tyrosine" EXACT [KEGG_COMPOUND] synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "DTY" RELATED [PDBeChem] xref: Beilstein:2212157 {source="Beilstein"} xref: CAS:556-02-5 {source="ChemIDplus"} xref: CAS:556-02-5 {source="KEGG COMPOUND"} xref: DrugBank:DB03839 xref: ECMDB:ECMDB21520 xref: Gmelin:603524 {source="Gmelin"} xref: KEGG:C06420 xref: MetaCyc:D-TYROSINE xref: PDBeChem:DTY xref: PMID:15292242 {source="Europe PMC"} xref: PMID:23381872 {source="Europe PMC"} xref: PMID:24936396 {source="Europe PMC"} xref: Reaxys:2212157 {source="Reaxys"} xref: YMDB:YMDB00805 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:18186 ! tyrosine relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32773 ! D-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32775 ! D-tyrosinium relationship: is_enantiomer_of CHEBI:17895 ! L-tyrosine relationship: is_tautomer_of CHEBI:58570 ! D-tyrosine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:28484 name: isovaleric acid namespace: chebi_ontology alt_id: CHEBI:24930 alt_id: CHEBI:43426 alt_id: CHEBI:6069 def: "A C5, branched-chain saturated fatty acid." [] subset: 3_STAR synonym: "3-methyl-n-butyric acid" RELATED [ChEBI] synonym: "3-Methylbutanoic acid" RELATED [KEGG_COMPOUND] synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-Methylbuttersaeure" RELATED [ChEBI] synonym: "3-methylbutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "beta-methylbutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "delphinic acid" RELATED [ChemIDplus] synonym: "isobutylformic acid" RELATED [ChemIDplus] synonym: "isopentanoic acid" RELATED [ChemIDplus] synonym: "isopropylacetic acid" RELATED [ChemIDplus] synonym: "Isovalerate" RELATED [KEGG_COMPOUND] synonym: "isovalerianic acid" RELATED [ChemIDplus] synonym: "Isovaleriansaeure" RELATED [ChEBI] synonym: "ISOVALERIC ACID" EXACT [PDBeChem] synonym: "Isovaleric acid" EXACT [KEGG_COMPOUND] xref: Beilstein:1098522 {source="ChemIDplus"} xref: CAS:503-74-2 {source="ChemIDplus"} xref: CAS:503-74-2 {source="NIST Chemistry WebBook"} xref: CAS:503-74-2 {source="KEGG COMPOUND"} xref: DrugBank:DB03750 xref: Gmelin:101117 {source="Gmelin"} xref: KEGG:C08262 xref: KNApSAcK:C00001189 xref: LIPID_MAPS_instance:LMFA01020181 {source="LIPID MAPS"} xref: PDBeChem:IVA xref: PMID:12743728 {source="Europe PMC"} xref: PPDB:3129 is_a: CHEBI:38653 ! methylbutyric acid relationship: has_role CHEBI:75768 ! mammalian metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:48942 ! isovalerate 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/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWYFCOCPABKNJV-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 "CC(C)CC(O)=O" xsd:string [Term] id: CHEBI:28487 name: reserpine namespace: chebi_ontology alt_id: CHEBI:26531 alt_id: CHEBI:8808 def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." [] subset: 3_STAR synonym: "(-)-reserpine" RELATED [ChemIDplus] synonym: "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" RELATED [ChemIDplus] synonym: "Apoplon" RELATED [ChemIDplus] synonym: "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Reserpin" RELATED [NIST_Chemistry_WebBook] synonym: "Reserpine" EXACT [KEGG_COMPOUND] synonym: "Serpalan" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:102014 {source="Beilstein"} xref: Beilstein:5326088 {source="Beilstein"} xref: CAS:50-55-5 {source="KEGG COMPOUND"} xref: CAS:50-55-5 {source="ChemIDplus"} xref: CAS:50-55-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:2370 {source="DrugCentral"} xref: DrugBank:DB00206 xref: HMDB:HMDB0014351 xref: KEGG:C06539 xref: KEGG:D00197 xref: KNApSAcK:C00001763 xref: LINCS:LSM-4162 xref: PMID:20701244 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: PMID:24603678 {source="Europe PMC"} xref: Reaxys:102014 {source="Reaxys"} xref: Wikipedia:Reserpine is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:27358 ! yohimban alkaloid is_a: CHEBI:38481 ! alkaloid ester relationship: has_functional_parent CHEBI:46690 ! reserpic acid relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:65190 ! first generation antipsychotic relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) inhibitor relationship: has_role CHEBI:76924 ! plant 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 "C33H40N2O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEVHRUUCFGRFIF-MDEJGZGSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "608.67870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "608.27338" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" xsd:string [Term] id: CHEBI:28488 name: m-xylene namespace: chebi_ontology alt_id: CHEBI:10590 alt_id: CHEBI:25100 def: "A xylene carrying methyl groups at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Dimethylbenzene" RELATED [KEGG_COMPOUND] synonym: "1,3-Dimethylbenzol" RELATED [ChEBI] synonym: "1,3-Xylene" RELATED [KEGG_COMPOUND] synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC] synonym: "3-xylene" RELATED [ChemIDplus] synonym: "m-dimethylbenzene" RELATED [UM-BBD] synonym: "m-methyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "m-Xylene" EXACT [KEGG_COMPOUND] synonym: "m-xylene" EXACT [UniProt] synonym: "m-Xylol" RELATED [UM-BBD] synonym: "meta-xylene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:605441 {source="Beilstein"} xref: CAS:108-38-3 {source="NIST Chemistry WebBook"} xref: CAS:108-38-3 {source="KEGG COMPOUND"} xref: CAS:108-38-3 {source="ChemIDplus"} xref: Gmelin:101390 {source="Gmelin"} xref: HMDB:HMDB0059810 xref: KEGG:C07208 xref: MetaCyc:META-XYLENE xref: PMID:14755610 {source="Europe PMC"} xref: PMID:22360283 {source="Europe PMC"} xref: PMID:24389912 {source="Europe PMC"} xref: Reaxys:605441 {source="Reaxys"} xref: UM-BBD_compID:c0240 {source="UM-BBD"} xref: Wikipedia:M-xylene is_a: CHEBI:27338 ! xylene 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/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVSZLXZYQVIEFR-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 "Cc1cccc(C)c1" xsd:string [Term] id: CHEBI:28498 name: acadesine namespace: chebi_ontology alt_id: CHEBI:2025 alt_id: CHEBI:20539 def: "A 1-ribosylimidazolecarboxamide in which the carboxamide group is situated at position 4 of the imidazole ring, which is further substituted at position 5 by an amino group. A purine nucleoside analogue and activator of AMP-activated protein kinase, it is is used for the treatment of acute lymphoblastic leukemia and is reported to have cardioprotective effects." [] subset: 3_STAR synonym: "5-amino-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamide" RELATED [ChemIDplus] synonym: "5-amino-1-beta-D-ribofuranosylimidazole-4-carboxamide" RELATED [ChemIDplus] synonym: "5-amino-1-beta-ribofuranosyl-imidazole-4-carboxamide" RELATED [ChemIDplus] synonym: "5-amino-1-ribofuranosylimidazole-4-carboxamide" RELATED [ChEBI] synonym: "5-amino-1beta-D-ribofuranosylimidazole-4-carboxyamide" RELATED [ChemIDplus] synonym: "5-amino-4-imidazolecarboxamide ribofuranoside" RELATED [ChemIDplus] synonym: "5-aminoimidazole-4-carboxamide ribonucleoside" RELATED [ChemIDplus] synonym: "acadesina" RELATED INN [WHO_MedNet] synonym: "acadesine" RELATED INN [WHO_MedNet] synonym: "acadesinum" RELATED INN [WHO_MedNet] synonym: "AIC-Riboside" RELATED [ChemIDplus] synonym: "AICA-riboside" RELATED [ChemIDplus] synonym: "AICAr" RELATED [ChEBI] synonym: "EC Number 220-097-5" RELATED [ChEBI] synonym: "GP 1-110" RELATED [ChemIDplus] synonym: "GP-1-110" RELATED [ChemIDplus] synonym: "N(1)-(beta-D-ribofuranosyl)-5-aminoimidazole-4-carboxamide" RELATED [ChEBI] xref: CAS:2627-69-2 {source="KEGG DRUG"} xref: CAS:2627-69-2 {source="ChemIDplus"} xref: Drug_Central:37 {source="DrugCentral"} xref: DrugBank:DB04944 xref: KEGG:D02742 xref: PMID:17513706 {source="Europe PMC"} xref: PMID:17706943 {source="Europe PMC"} xref: PMID:18090925 {source="Europe PMC"} xref: PMID:18457469 {source="Europe PMC"} xref: PMID:18671468 {source="Europe PMC"} xref: PMID:20185792 {source="Europe PMC"} xref: PMID:20367195 {source="Europe PMC"} xref: PMID:21244913 {source="Europe PMC"} xref: PMID:23228986 {source="Europe PMC"} xref: PMID:24303202 {source="Europe PMC"} xref: PMID:24519895 {source="Europe PMC"} xref: PMID:24778186 {source="Europe PMC"} xref: PMID:8227467 {source="Europe PMC"} xref: PMID:8458030 {source="Europe PMC"} xref: Reaxys:38255 {source="Reaxys"} xref: Wikipedia:Acadesine is_a: CHEBI:22512 ! aminoimidazole is_a: CHEBI:26556 ! 1-ribosylimidazolecarboxamide is_a: CHEBI:60783 ! nucleoside analogue relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H14N4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTRQQBHATOEIAF-UUOKFMHZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "258.23130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "258.09642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N" xsd:string [Term] id: CHEBI:28509 name: chloroethene namespace: chebi_ontology alt_id: CHEBI:27293 alt_id: CHEBI:9990 def: "A monohaloethene that is ethene in which one of the hydrogens has been replaced by a chloro group." [] subset: 3_STAR synonym: "chloroethene" EXACT [UniProt] synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "Chloroethylene" RELATED [KEGG_COMPOUND] synonym: "chlorure de vinyle" RELATED [ChemIDplus] synonym: "cloroetileno" RELATED [ChEBI] synonym: "cloruro de vinilo" RELATED [ChEBI] synonym: "ethylene monochloride" RELATED [ChemIDplus] synonym: "monochloroethene" RELATED [ChemIDplus] synonym: "monochloroethylene" RELATED [ChemIDplus] synonym: "monovinyl chloride" RELATED [ChemIDplus] synonym: "VC" RELATED [UM-BBD] synonym: "Vinyl chloride" RELATED [KEGG_COMPOUND] synonym: "Vinylchlorid" RELATED [ChemIDplus] xref: Beilstein:1731576 {source="Beilstein"} xref: CAS:75-01-4 {source="NIST Chemistry WebBook"} xref: CAS:75-01-4 {source="ChemIDplus"} xref: CAS:75-01-4 {source="KEGG COMPOUND"} xref: Gmelin:100541 {source="Gmelin"} xref: KEGG:C06793 xref: PMID:15989139 {source="Europe PMC"} xref: PMID:18678006 {source="Europe PMC"} xref: Reaxys:1731576 {source="Reaxys"} xref: UM-BBD_compID:c0358 {source="UM-BBD"} xref: Wikipedia:Chloroethene is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:23142 ! chloroethenes is_a: CHEBI:51313 ! monohaloethene 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 "C2H3Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3Cl/c1-2-3/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZHJMEDXRYGGRV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.49792" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.99233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC=C" xsd:string [Term] id: CHEBI:28520 name: 2,4,5-trichlorophenol namespace: chebi_ontology alt_id: CHEBI:19330 alt_id: CHEBI:49904 alt_id: CHEBI:896 def: "A trichlorophenol carrying chloro groups at positions 2, 4 and 5." [] subset: 3_STAR synonym: "2,4,5-TCP" RELATED [ChemIDplus] synonym: "2,4,5-Trichlorophenol" EXACT [KEGG_COMPOUND] synonym: "2,4,5-trichlorophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:607569 {source="Beilstein"} xref: CAS:95-95-4 {source="ChemIDplus"} xref: CAS:95-95-4 {source="NIST Chemistry WebBook"} xref: CAS:95-95-4 {source="KEGG COMPOUND"} xref: Gmelin:102425 {source="Gmelin"} xref: KEGG:C07101 xref: PDBeChem:TC7 xref: PMID:24078273 {source="Europe PMC"} xref: PMID:24361703 {source="Europe PMC"} xref: PMID:24410196 {source="Europe PMC"} xref: PPDB:963 xref: Reaxys:607569 {source="Reaxys"} xref: UM-BBD_compID:c0362 {source="UM-BBD"} is_a: CHEBI:27102 ! trichlorophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3Cl3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LHJGJYXLEPZJPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.44552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.92495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:28534 name: 1,2-dibromoethane namespace: chebi_ontology alt_id: CHEBI:18880 alt_id: CHEBI:496 def: "A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae." [] subset: 3_STAR synonym: "1,2-Dibromoethane" EXACT [KEGG_COMPOUND] synonym: "1,2-dibromoethane" EXACT [UniProt] synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,beta-dibromoethane" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,omega-dibromoethane" RELATED [ChemIDplus] synonym: "DBE" RELATED [NIST_Chemistry_WebBook] synonym: "EDB" RELATED [NIST_Chemistry_WebBook] synonym: "ethylene bromide" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylene dibromide" RELATED [KEGG_COMPOUND] synonym: "sym-Dibromoethane" RELATED [ChemIDplus] xref: Beilstein:605266 {source="Beilstein"} xref: CAS:106-93-4 {source="NIST Chemistry WebBook"} xref: CAS:106-93-4 {source="ChemIDplus"} xref: CAS:106-93-4 {source="KEGG COMPOUND"} xref: Gmelin:1913 {source="Gmelin"} xref: HMDB:HMDB0060334 xref: KEGG:C11088 xref: MetaCyc:12-DIBROMOETHANE xref: PMID:10088182 {source="Europe PMC"} xref: PMID:11312844 {source="Europe PMC"} xref: PPDB:1484 xref: Reaxys:605266 {source="Reaxys"} xref: Wikipedia:1\,2-Dibromoethane is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:22929 ! bromoalkane relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:39276 ! fumigant relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76507 ! marine 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 "C2H4Br2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAAZPARNPHGIKF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "187.86116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.86798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "BrCCBr" xsd:string [Term] id: CHEBI:28579 name: epsilon-caprolactam namespace: chebi_ontology alt_id: CHEBI:10555 alt_id: CHEBI:23936 def: "A member of the class of caprolactams that is azepane substituted by an oxo group at position 2." [] subset: 3_STAR synonym: "2-ketohexamethyleneimine" RELATED [NIST_Chemistry_WebBook] synonym: "2-oxohexamethylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "6-caprolactam" RELATED [NIST_Chemistry_WebBook] synonym: "aminocaproic lactam" RELATED [NIST_Chemistry_WebBook] synonym: "azepan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "caprolactam" RELATED [NIST_Chemistry_WebBook] synonym: "epsilon-Caprolactam" EXACT [KEGG_COMPOUND] synonym: "epsilon-caprolactam" EXACT [NIST_Chemistry_WebBook] synonym: "hexahydro-2H-azepin-2-one" RELATED [NIST_Chemistry_WebBook] synonym: "Kaprolaktam" RELATED [ChEBI] xref: Beilstein:106934 {source="Beilstein"} xref: CAS:105-60-2 {source="KEGG COMPOUND"} xref: CAS:105-60-2 {source="ChemIDplus"} xref: CAS:105-60-2 {source="NIST Chemistry WebBook"} xref: Gmelin:101802 {source="Gmelin"} xref: KEGG:C06593 xref: KNApSAcK:C00000318 xref: MetaCyc:CPD-883 xref: Patent:KR20120003540 xref: Patent:US2011183386 xref: Patent:WO2011108251 xref: PDBeChem:ICC xref: PMID:17161908 {source="Europe PMC"} xref: PMID:2263224 {source="Europe PMC"} xref: PMID:9688819 {source="Europe PMC"} xref: Reaxys:106934 {source="Reaxys"} xref: UM-BBD_compID:c0432 {source="UM-BBD"} xref: Wikipedia:Caprolactam is_a: CHEBI:23000 ! caprolactams relationship: has_role CHEBI:85234 ! human blood serum metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JBKVHLHDHHXQEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "113.15768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.08406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCCCCN1" xsd:string [Term] id: CHEBI:28591 name: guaiacol namespace: chebi_ontology alt_id: CHEBI:24434 alt_id: CHEBI:5549 def: "A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position." [] subset: 3_STAR synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus] synonym: "2-Hydroxyanisole" RELATED [ChemIDplus] synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Catechol monomethyl ether" RELATED [KEGG_COMPOUND] synonym: "Guaiacol" EXACT [KEGG_COMPOUND] synonym: "guaiacol" EXACT [UniProt] synonym: "o-Methoxyphenol" RELATED [KEGG_COMPOUND] xref: CAS:90-05-1 {source="KEGG COMPOUND"} xref: CAS:90-05-1 {source="ChemIDplus"} xref: Drug_Central:1334 {source="DrugCentral"} xref: HMDB:HMDB0001398 xref: KEGG:C01502 xref: KEGG:C15572 xref: KEGG:D00117 xref: KNApSAcK:C00002654 xref: KNApSAcK:C00029459 xref: LINCS:LSM-6001 xref: MetaCyc:CPD-400 xref: Patent:RU94026717 xref: PDBeChem:JZ3 xref: PMID:22103597 {source="Europe PMC"} xref: PMID:23587706 {source="Europe PMC"} xref: PMID:24295708 {source="Europe PMC"} xref: Reaxys:508112 {source="Reaxys"} xref: Wikipedia:Guaiacol is_a: CHEBI:134251 ! guaiacols relationship: has_functional_parent CHEBI:18135 ! catechol relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77035 ! expectorant relationship: has_role CHEBI:77484 ! EC 1.1.1.25 (shikimate dehydrogenase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LHGVFZTZFXWLCP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.13722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1O" xsd:string [Term] id: CHEBI:28600 name: farnesol namespace: chebi_ontology alt_id: CHEBI:24013 alt_id: CHEBI:24014 alt_id: CHEBI:4978 def: "A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1." [] subset: 3_STAR synonym: "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" RELATED [ChemIDplus] synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" RELATED [NIST_Chemistry_WebBook] synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Farnesol" EXACT [KEGG_COMPOUND] synonym: "farnesyl alcohol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1763926 {source="Beilstein"} xref: CAS:4602-84-0 {source="NIST Chemistry WebBook"} xref: CAS:4602-84-0 {source="ChemIDplus"} xref: CAS:4602-84-0 {source="KEGG COMPOUND"} xref: DrugBank:DB02509 xref: HMDB:HMDB0004305 xref: KEGG:C01493 xref: KNApSAcK:C00003132 xref: LINCS:LSM-5398 xref: PMID:17640272 {source="Europe PMC"} xref: PMID:19402910 {source="Europe PMC"} xref: PMID:23902158 {source="Europe PMC"} xref: PMID:24987733 {source="Europe PMC"} xref: Reaxys:1763926 {source="Reaxys"} is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:26199 ! polyprenol is_a: CHEBI:36757 ! farnesane sesquiterpenoid relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76946 ! fungal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H26O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CRDAMVZIKSXKFV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.36634" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.19837" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C" xsd:string [Term] id: CHEBI:28616 name: carbamic acid namespace: chebi_ontology alt_id: CHEBI:22504 alt_id: CHEBI:23002 alt_id: CHEBI:3386 alt_id: CHEBI:44573 def: "A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised." [] subset: 3_STAR synonym: "Aminoameisensaeure" RELATED [ChEBI] synonym: "Aminoformic acid" RELATED [KEGG_COMPOUND] synonym: "Carbamate" RELATED [KEGG_COMPOUND] synonym: "CARBAMIC ACID" EXACT [PDBeChem] synonym: "Carbamic acid" EXACT [KEGG_COMPOUND] synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Carbamidsaeure" RELATED [ChEBI] xref: Beilstein:1734754 {source="Beilstein"} xref: CAS:463-77-4 {source="KEGG COMPOUND"} xref: CAS:463-77-4 {source="ChemIDplus"} xref: DrugBank:DB04261 xref: Gmelin:130345 {source="Gmelin"} xref: KEGG:C01563 xref: PDBeChem:OUT xref: Wikipedia:Carbamic_acid is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:13941 ! carbamate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KXDHJXZQYSOELW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.04006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "61.01638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(O)=O" xsd:string [Term] id: CHEBI:28618 name: 1,4-dichlorobenzene namespace: chebi_ontology alt_id: CHEBI:18930 alt_id: CHEBI:536 def: "A dichlorobenzene carrying chloro groups at positions 1 and 4." [] subset: 3_STAR synonym: "1,4-Dichlorobenzene" EXACT [KEGG_COMPOUND] synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "p-chlorophenyl chloride" RELATED [NIST_Chemistry_WebBook] synonym: "p-Dichlorbenzol" RELATED [ChemIDplus] synonym: "p-Dichlorobenzene" RELATED [KEGG_COMPOUND] synonym: "PARA" RELATED [UM-BBD] synonym: "Paradichlorbenzol" RELATED [NIST_Chemistry_WebBook] synonym: "paradichlorobenzene" RELATED [ChemIDplus] synonym: "PDCB" RELATED [UM-BBD] xref: Beilstein:1680023 {source="Beilstein"} xref: CAS:106-46-7 {source="KEGG COMPOUND"} xref: CAS:106-46-7 {source="NIST Chemistry WebBook"} xref: CAS:106-46-7 {source="ChemIDplus"} xref: Gmelin:49722 {source="Gmelin"} xref: HMDB:HMDB0041971 xref: KEGG:C07092 xref: Patent:WO2010122925 xref: PMID:10817668 {source="Europe PMC"} xref: PMID:17750169 {source="Europe PMC"} xref: PMID:23899931 {source="Europe PMC"} xref: Reaxys:1680023 {source="Reaxys"} xref: UM-BBD_compID:c0593 {source="UM-BBD"} xref: Wikipedia:1\,4-Dichlorobenzene is_a: CHEBI:23697 ! dichlorobenzene relationship: has_role CHEBI:24852 ! insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OCJBOOLMMGQPQU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.00136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:28619 name: acrylamide namespace: chebi_ontology alt_id: CHEBI:22215 alt_id: CHEBI:2441 def: "A member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia." [] subset: 3_STAR synonym: "2-Propenamide" RELATED [KEGG_COMPOUND] synonym: "Acrylamide" EXACT [KEGG_COMPOUND] synonym: "acrylamide" EXACT [UniProt] synonym: "Akrylamid" RELATED [NIST_Chemistry_WebBook] synonym: "ethylenecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "prop-2-enamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:605349 {source="Beilstein"} xref: CAS:79-06-1 {source="NIST Chemistry WebBook"} xref: CAS:79-06-1 {source="ChemIDplus"} xref: CAS:79-06-1 {source="KEGG COMPOUND"} xref: Gmelin:81842 {source="Gmelin"} xref: HMDB:HMDB0004296 xref: KEGG:C01659 xref: Patent:US2535245 xref: PMID:10719038 {source="Europe PMC"} xref: PMID:12166997 {source="Europe PMC"} xref: PMID:15240786 {source="Europe PMC"} xref: PMID:15901921 {source="Europe PMC"} xref: PMID:17032038 {source="Europe PMC"} xref: PMID:17234719 {source="Europe PMC"} xref: PMID:17484107 {source="Europe PMC"} xref: PMID:17558658 {source="Europe PMC"} xref: PMID:17720246 {source="Europe PMC"} xref: PMID:18469268 {source="Europe PMC"} xref: PMID:19022940 {source="Europe PMC"} xref: PMID:19846048 {source="Europe PMC"} xref: PMID:22136129 {source="Europe PMC"} xref: PMID:22784192 {source="Europe PMC"} xref: PMID:7767980 {source="Europe PMC"} xref: Reaxys:605349 {source="Reaxys"} xref: UM-BBD_compID:c0149 {source="UM-BBD"} xref: Wikipedia:Acrylamide is_a: CHEBI:140324 ! primary carboxamide is_a: CHEBI:22216 ! acrylamides is_a: CHEBI:83628 ! N-acylammonia relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:77523 ! Maillard reaction product property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRPVXLWXLXDGHG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.03711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)C=C" xsd:string [Term] id: CHEBI:28640 name: lipoteichoic acid namespace: chebi_ontology alt_id: CHEBI:25063 alt_id: CHEBI:6496 def: "A teichoic acid which is covalently bound to a lipid." [] subset: 3_STAR xref: PMID:6083437 {source="Europe PMC"} xref: PMID:9188087 {source="Europe PMC"} is_a: CHEBI:30049 ! teichoic acid [Term] id: CHEBI:28659 name: phosphorus atom namespace: chebi_ontology alt_id: CHEBI:26080 alt_id: CHEBI:8168 subset: 3_STAR synonym: "15P" RELATED [IUPAC] synonym: "fosforo" RELATED [ChEBI] synonym: "P" RELATED [IUPAC] synonym: "P" RELATED [KEGG_COMPOUND] synonym: "Phosphor" RELATED [ChEBI] synonym: "phosphore" RELATED [ChEBI] synonym: "Phosphorus" RELATED [KEGG_COMPOUND] synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "phosphorus" RELATED [ChEBI] xref: CAS:7723-14-0 {source="ChemIDplus"} xref: CAS:7723-14-0 {source="KEGG COMPOUND"} xref: Gmelin:16235 {source="Gmelin"} xref: KEGG:C06262 xref: WebElements:P is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAICVXFJPJFONN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.97376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.97376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[P]" xsd:string [Term] id: CHEBI:28680 name: cytarabine namespace: chebi_ontology alt_id: CHEBI:23532 alt_id: CHEBI:4074 alt_id: CHEBI:40824 def: "A pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties." [] subset: 3_STAR synonym: "1-beta-D-Arabinofuranosylcytosine" RELATED [ChemIDplus] synonym: "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone" RELATED [ChemIDplus] synonym: "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "ara-C" RELATED [ChEBI] synonym: "arabinocytosine" RELATED [DrugCentral] synonym: "Arabinoside C" RELATED [DrugCentral] synonym: "citarabina" RELATED INN [ChemIDplus] synonym: "Cytarabine" EXACT [KEGG_COMPOUND] synonym: "cytarabine" RELATED INN [WHO_MedNet] synonym: "cytarabine" RELATED INN [ChemIDplus] synonym: "cytarabinum" RELATED INN [ChemIDplus] synonym: "Cytosine arabinoside" RELATED [KEGG_COMPOUND] synonym: "Cytosine-1-beta-D-arabinofuranoside" RELATED [KEGG_COMPOUND] synonym: "cytosine-beta-D-arabinofuranoside" RELATED [ChEBI] xref: Beilstein:89175 {source="Beilstein"} xref: CAS:147-94-4 {source="ChemIDplus"} xref: CAS:147-94-4 {source="KEGG COMPOUND"} xref: Drug_Central:770 {source="DrugCentral"} xref: DrugBank:DB00987 xref: HMDB:HMDB0015122 xref: KEGG:C02961 xref: KEGG:D00168 xref: LINCS:LSM-5470 xref: PDBeChem:AR3 xref: PMID:15492802 {source="Europe PMC"} xref: Reaxys:89175 {source="Reaxys"} xref: Wikipedia:Cytarabine is_a: CHEBI:26440 ! pyrimidine nucleoside is_a: CHEBI:38315 ! beta-D-arabinoside is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_functional_parent CHEBI:16040 ! cytosine relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35705 ! immunosuppressive agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H13N3O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHDGCWIWMRVCDJ-CCXZUQQUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "243.21674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.08552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1" xsd:string [Term] id: CHEBI:28685 name: molybdenum atom namespace: chebi_ontology alt_id: CHEBI:25369 alt_id: CHEBI:49750 alt_id: CHEBI:6968 subset: 3_STAR synonym: "42Mo" RELATED [IUPAC] synonym: "Mo" RELATED [IUPAC] synonym: "Mo" RELATED [UniProt] synonym: "molibdeno" RELATED [ChEBI] synonym: "Molybdaen" RELATED [ChEBI] synonym: "molybdene" RELATED [ChEBI] synonym: "Molybdenum" RELATED [KEGG_COMPOUND] synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum" RELATED [ChEBI] xref: CAS:7439-98-7 {source="ChemIDplus"} xref: CAS:7439-98-7 {source="NIST Chemistry WebBook"} xref: CAS:7439-98-7 {source="KEGG COMPOUND"} xref: Gmelin:16205 {source="Gmelin"} xref: KEGG:C00150 xref: WebElements:Mo is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Mo" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mo" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOKXTWBITQBERF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.94000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.90541" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Mo]" xsd:string [Term] id: CHEBI:28689 name: dehydroepiandrosterone namespace: chebi_ontology alt_id: CHEBI:11911 alt_id: CHEBI:1723 alt_id: CHEBI:20246 alt_id: CHEBI:40738 alt_id: CHEBI:86953 def: "An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands." [] subset: 3_STAR synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" RELATED [PDBeChem] synonym: "3beta-Hydroxyandrost-5-en-17-one" RELATED [KEGG_COMPOUND] synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC] synonym: "3beta-hydroxyandrost-5-en-17-one" RELATED [UniProt] synonym: "3beta-hydroxyandrost-5-en-17-one" RELATED [ChEBI] synonym: "Dehydroepiandrosterone" EXACT [KEGG_COMPOUND] synonym: "Dehydroisoandrosterone" RELATED [KEGG_COMPOUND] synonym: "DHA" RELATED [KEGG_COMPOUND] synonym: "DHEA" RELATED [KEGG_COMPOUND] synonym: "Intrarosa" RELATED BRAND_NAME [ChemIDplus] synonym: "Prasterone" RELATED [ChemIDplus] xref: CAS:53-43-0 {source="ChemIDplus"} xref: CAS:53-43-0 {source="KEGG COMPOUND"} xref: Drug_Central:795 {source="DrugCentral"} xref: DrugBank:DB01708 xref: HMDB:HMDB0000077 xref: KEGG:C01227 xref: KEGG:D08409 xref: LIPID_MAPS_instance:LMST02020021 {source="LIPID MAPS"} xref: MetaCyc:3-BETA-HYDROXYANDROST-5-EN-17-ONE xref: PDBeChem:AND xref: PMID:14662261 {source="Europe PMC"} xref: PMID:18634257 {source="Europe PMC"} xref: PMID:24256992 {source="Europe PMC"} xref: PMID:24424045 {source="Europe PMC"} xref: Reaxys:2058110 {source="Reaxys"} xref: Wikipedia:Dehydroepiandrosterone is_a: CHEBI:1722 ! 3beta-hydroxy-Delta(5)-steroid is_a: CHEBI:19168 ! 17-oxo 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 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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FMGSKLZLMKYGDP-USOAJAOKSA-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@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" xsd:string [Term] id: CHEBI:28694 name: copper atom namespace: chebi_ontology alt_id: CHEBI:23376 alt_id: CHEBI:3874 subset: 3_STAR synonym: "29Cu" RELATED [IUPAC] synonym: "cobre" RELATED [ChEBI] synonym: "Copper" RELATED [KEGG_COMPOUND] synonym: "copper" EXACT IUPAC_NAME [IUPAC] synonym: "copper" RELATED [ChEBI] synonym: "Cu" RELATED [ChEBI] synonym: "Cu" RELATED [IUPAC] synonym: "cuivre" RELATED [ChEBI] synonym: "cuprum" RELATED [IUPAC] synonym: "Kupfer" RELATED [ChEBI] xref: CAS:7440-50-8 {source="ChemIDplus"} xref: CAS:7440-50-8 {source="KEGG COMPOUND"} xref: Gmelin:16269 {source="Gmelin"} xref: KEGG:C00070 xref: WebElements:Cu is_a: CHEBI:33366 ! copper group element atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYGMFSIKBFXOCR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.54600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cu]" xsd:string [Term] id: CHEBI:28716 name: palmitoleic acid namespace: chebi_ontology alt_id: CHEBI:25836 alt_id: CHEBI:44696 alt_id: CHEBI:7897 def: "A hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration." [] subset: 3_STAR synonym: "(9Z)-hexadec-9-enoic acid" EXACT [] synonym: "(9Z)-Hexadecenoic acid" RELATED [] synonym: "(Z)-9-hexadecenoic acid" RELATED [] synonym: "(Z)-hexadec-9-enoic acid" RELATED [] synonym: "16:1Delta9" RELATED [] synonym: "9-cis-hexadecenoic acid" RELATED [] synonym: "cis-9-Hexadecenoic acid" RELATED [] synonym: "cis-9-Palmitoleic acid" RELATED [] synonym: "cis-Delta(9)-hexadecenoic acid" RELATED [] synonym: "cis-delta-9-Hexadecenoic acid" RELATED [] synonym: "cis-Palmitoleic acid" RELATED [] synonym: "Oleopalmitic acid" RELATED [] synonym: "PALMITOLEIC ACID" EXACT [] synonym: "Palmitoleic acid" EXACT [] synonym: "palmitolinoleic acid" RELATED [] synonym: "zoomaric acid" RELATED [] synonym: "Zoomeric acid" RELATED [] xref: Beilstein:1725389 xref: CAS:373-49-9 xref: DrugBank:DB04257 xref: HMDB:HMDB0003229 xref: KEGG:C08362 xref: KNApSAcK:C00001234 xref: KNApSAcK:C00029354 xref: LIPID_MAPS_instance:LMFA01030056 xref: PDBeChem:PAM xref: PMID:19761868 xref: PMID:24362891 xref: Reaxys:1725389 is_a: CHEBI:25413 ! monounsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H30O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SECPZKHBENQXJG-FPLPWBNLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.409" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCC/C=C\\CCCCCC)(=O)O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28738 name: 2,6-dimethylaniline namespace: chebi_ontology alt_id: CHEBI:19404 alt_id: CHEBI:956 def: "A primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic)." [] subset: 3_STAR synonym: "1-amino-2,6-dimethylbenzene" RELATED [ChemIDplus] synonym: "2,6-Dimethylaniline" EXACT [KEGG_COMPOUND] synonym: "2,6-dimethylaniline" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-dimethylbenzenamine" RELATED [ChemIDplus] synonym: "2,6-dimethylphenylamine" RELATED [ChemIDplus] synonym: "2,6-DMA" RELATED [KEGG_COMPOUND] synonym: "2,6-Xylidine" RELATED [KEGG_COMPOUND] synonym: "2,6-xylidine" RELATED [ChemIDplus] synonym: "2,6-xylylamine" RELATED [ChemIDplus] synonym: "2-amino-1,3-dimethylbenzene" RELATED [ChemIDplus] synonym: "2-amino-1,3-xylene" RELATED [ChemIDplus] synonym: "2-amino-m-xylene" RELATED [ChemIDplus] synonym: "o-xylidine" RELATED [ChemIDplus] synonym: "vic-m-xylidine" RELATED [ChEBI] xref: Beilstein:636332 {source="Beilstein"} xref: CAS:87-62-7 {source="NIST Chemistry WebBook"} xref: CAS:87-62-7 {source="ChemIDplus"} xref: CAS:87-62-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0060677 xref: KEGG:C11004 xref: PMID:11765029 {source="Europe PMC"} xref: PMID:18490435 {source="Europe PMC"} xref: PMID:8374321 {source="Europe PMC"} xref: Reaxys:636332 {source="Reaxys"} xref: Wikipedia:2\,6-Xylidine is_a: CHEBI:23806 ! dimethylaniline is_a: CHEBI:50471 ! primary arylamine relationship: has_role CHEBI:49103 ! drug metabolite 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 "C8H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFFBMTHBGFGIHF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.17960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(C)c1N" xsd:string [Term] id: CHEBI:28741 name: sodium fluoride namespace: chebi_ontology alt_id: CHEBI:26713 alt_id: CHEBI:9178 def: "A metal fluoride salt with a Na(+) counterion." [] subset: 3_STAR synonym: "NaF" RELATED [IUPAC] synonym: "Sodium fluoride" EXACT [KEGG_COMPOUND] synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC] xref: CAS:7681-49-4 {source="ChemIDplus"} xref: CAS:7681-49-4 {source="KEGG COMPOUND"} xref: KEGG:C08142 xref: KEGG:D00943 xref: Wikipedia:Sodium_Fluoride is_a: CHEBI:24060 ! fluoride salt is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:25435 ! mutagen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na.F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PUZPDOWCWNUUKD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "41.98817" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.98817" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F-].[Na+]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28747 name: picolinic acid namespace: chebi_ontology alt_id: CHEBI:26128 alt_id: CHEBI:47159 alt_id: CHEBI:8201 def: "A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan." [] subset: 3_STAR synonym: "2-carboxypyridine" RELATED [NIST_Chemistry_WebBook] synonym: "2-Picolinic acid" RELATED [HMDB] synonym: "2-Pyridinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-picolinic acid" RELATED [ChEBI] synonym: "alpha-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "o-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Picolinic acid" EXACT [KEGG_COMPOUND] synonym: "PYRIDINE-2-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:109595 {source="Beilstein"} xref: CAS:98-98-6 {source="NIST Chemistry WebBook"} xref: CAS:98-98-6 {source="ChemIDplus"} xref: CAS:98-98-6 {source="KEGG COMPOUND"} xref: Gmelin:3318 {source="Gmelin"} xref: HMDB:HMDB0002243 xref: KEGG:C10164 xref: KNApSAcK:C00002063 xref: MetaCyc:PICOLINATE xref: PDBeChem:6PC xref: PMID:15206716 {source="Europe PMC"} xref: PMID:15206793 {source="Europe PMC"} xref: PMID:15290459 {source="Europe PMC"} xref: PMID:16303883 {source="Europe PMC"} xref: PMID:23630570 {source="Europe PMC"} xref: PMID:24119749 {source="Europe PMC"} xref: PMID:7064867 {source="Europe PMC"} xref: PMID:7969932 {source="Europe PMC"} xref: Reaxys:109595 {source="Reaxys"} xref: Wikipedia:Picolinic_acid is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: has_role CHEBI:64345 ! MALDI matrix material relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:38184 ! picolinate 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)5-3-1-2-4-7-5/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SIOXPEMLGUPBBT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10940" 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)c1ccccn1" xsd:string [Term] id: CHEBI:28748 name: doxorubicin namespace: chebi_ontology alt_id: CHEBI:22270 alt_id: CHEBI:2496 alt_id: CHEBI:42031 subset: 3_STAR synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" RELATED [ChEBI] synonym: "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione" RELATED [ChemIDplus] synonym: "14-hydroxydaunomycin" RELATED [ChemIDplus] synonym: "14-hydroxydaunorubicine" RELATED [ChemIDplus] synonym: "Adriamycin" RELATED [KEGG_COMPOUND] synonym: "DOXORUBICIN" EXACT [PDBeChem] synonym: "Doxorubicin" EXACT [KEGG_COMPOUND] synonym: "doxorubicin" RELATED INN [ChemIDplus] synonym: "doxorubicine" RELATED INN [ChemIDplus] synonym: "doxorubicinum" RELATED INN [ChemIDplus] xref: CAS:23214-92-8 {source="ChemIDplus"} xref: CAS:23214-92-8 {source="KEGG COMPOUND"} xref: Drug_Central:960 {source="DrugCentral"} xref: DrugBank:DB00997 xref: KEGG:C01661 xref: KEGG:D03899 xref: LINCS:LSM-4062 xref: LIPID_MAPS_instance:LMPK13050001 {source="LIPID MAPS"} xref: PDBeChem:DM2 is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:25830 ! p-quinones is_a: CHEBI:35315 ! deoxy hexoside is_a: CHEBI:47779 ! aminoglycoside is_a: CHEBI:49322 ! anthracycline antibiotic is_a: CHEBI:51286 ! tetracenequinones relationship: has_parent_hydride CHEBI:32600 ! tetracene relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:64816 ! doxorubicin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H29NO11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOJJSUZBOXZQNB-TZSSRYMLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "543.51930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "543.17406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" xsd:string [Term] id: CHEBI:28755 name: 2,4,6-trichlorophenol namespace: chebi_ontology alt_id: CHEBI:19334 alt_id: CHEBI:898 def: "A trichlorophenol with phenolic substituents on positions 2, 4 and 6." [] subset: 3_STAR synonym: "1,3,5-Trichloro-2-hydroxybenzene" RELATED [NIST_Chemistry_WebBook] synonym: "2,4,6-TCP" RELATED [UM-BBD] synonym: "2,4,6-Trichlorophenol" EXACT [KEGG_COMPOUND] synonym: "2,4,6-trichlorophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:776729 {source="Beilstein"} xref: CAS:88-06-2 {source="NIST Chemistry WebBook"} xref: CAS:88-06-2 {source="KEGG COMPOUND"} xref: CAS:88-06-2 {source="ChemIDplus"} xref: Gmelin:3766 {source="Gmelin"} xref: KEGG:C07098 xref: MetaCyc:TRICHLOROPHENOL xref: PDBeChem:T6C xref: PMID:21863115 {source="Europe PMC"} xref: PMID:22748215 {source="Europe PMC"} xref: PMID:23995979 {source="Europe PMC"} xref: PMID:24078273 {source="Europe PMC"} xref: Reaxys:776729 {source="Reaxys"} xref: UM-BBD_compID:c0330 {source="UM-BBD"} xref: Wikipedia:2\,4\,6-Trichlorophenol is_a: CHEBI:27102 ! trichlorophenol relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: is_conjugate_acid_of CHEBI:140426 ! 2,4,6-trichlorophenolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3Cl3O" 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" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LINPIYWFGCPVIE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.44600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.92495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Cl)cc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:28757 name: fructose namespace: chebi_ontology alt_id: CHEBI:24104 alt_id: CHEBI:24110 alt_id: CHEBI:5172 def: "A ketohexose that is an isomer of glucose." [] comment: LanguaL curation note: Used when pure fructose is the major ingredient. If *HIGH FRUCTOSE SYRUP* is the major ingredient, use that term for indexing. subset: 3_STAR synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "arabino-Hexulose" RELATED [KEGG_COMPOUND] synonym: "Fru" RELATED [JCBN] synonym: "Fruchtzucker" RELATED [ChEBI] synonym: "Fructose" EXACT [KEGG_COMPOUND] synonym: "fructose" EXACT IUPAC_NAME [IUPAC] synonym: "Fruktose" RELATED [ChEBI] xref: CAS:30237-26-4 {source="ChemIDplus"} xref: DrugBank:DB04173 xref: http://www.langual.org/langual_thesaurus.asp?termid=C0223 xref: KEGG:C01496 xref: Wikipedia:Fructose is_a: CDNO:0000004 ! free sugar is_a: CHEBI:24973 ! ketohexose is_a: FOODON:00002157 ! plant sweetener is_a: FOODON:03420108 ! sugar relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: hasSynonym "levulose" xsd:string property_value: IAO:0000118 "fructose" 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:28763 name: 4,4'-dichlorodiphenylmethane namespace: chebi_ontology alt_id: CHEBI:22892 alt_id: CHEBI:3119 def: "A chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups." [] subset: 3_STAR synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC] synonym: "1-chloro-4-(4-chlorobenzyl)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus] synonym: "Bis(4'-chlorophenyl)methane" RELATED [KEGG_COMPOUND] synonym: "bis(4-chlorophenyl)methane" RELATED [ChemIDplus] synonym: "bis(p-chlorophenyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "bis-(4-chlorophenyl)-methane" RELATED [NIST_Chemistry_WebBook] synonym: "DDM" RELATED [KEGG_COMPOUND] synonym: "di(4-chlorophenyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "di(p-chlorophenyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "p,p'-dichlorodiphenylmethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1873121 {source="ChemIDplus"} xref: CAS:101-76-8 {source="ChemIDplus"} xref: CAS:101-76-8 {source="NIST Chemistry WebBook"} xref: CAS:101-76-8 {source="KEGG COMPOUND"} xref: Gmelin:1851655 {source="Gmelin"} xref: KEGG:C06641 xref: UM-BBD_compID:c0503 {source="UM-BBD"} is_a: CHEBI:23156 ! chlorophenylmethane is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H10Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LQGSWLJZAKVBJH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.12390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.01596" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cc2ccc(Cl)cc2)cc1" xsd:string [Term] id: CHEBI:2877 name: aspartame def: "A dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener." [] comment: LanguaL term definition: Food additive; technological purpose(s): flavour enhancer, sweetener. xref: Codex:\:951 xref: Europe:\:951 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3008 is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:46761 ! dipeptide property_value: IAO:0000118 "aspartame" 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:28786 name: paraquat dichloride namespace: chebi_ontology alt_id: CHEBI:25856 alt_id: CHEBI:6861 subset: 3_STAR synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [KEGG_COMPOUND] synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" RELATED [ChemIDplus] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Dimethyldipyridyl dichloride" RELATED [ChemIDplus] synonym: "Methyl viologen" RELATED [KEGG_COMPOUND] synonym: "Methyl viologen dichloride" RELATED [ChemIDplus] synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" RELATED [ChemIDplus] synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" RELATED [ChEBI] synonym: "Paraquat dichloride" EXACT [KEGG_COMPOUND] xref: CAS:1910-42-5 {source="ChemIDplus"} xref: CAS:1910-42-5 {source="KEGG COMPOUND"} xref: KEGG:C00225 xref: PPDB:1524 xref: Wikipedia:Paraquat is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:34905 ! paraquat relationship: has_role CHEBI:26088 ! photosystem-I inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H14N2.2Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FIKAKWIAUPDISJ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.15900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "256.05340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1" xsd:string [Term] id: CHEBI:28787 name: nitroglycerin namespace: chebi_ontology alt_id: CHEBI:25559 alt_id: CHEBI:7595 def: "A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain." [] subset: 3_STAR synonym: "1,2,3-propanetrioltrinitrate" RELATED [UM-BBD] synonym: "1,2,3-propanetriyl nitrate" RELATED [NIST_Chemistry_WebBook] synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC] synonym: "glycerin trinitrate" RELATED [NIST_Chemistry_WebBook] synonym: "glycerol trinitrate" RELATED [NIST_Chemistry_WebBook] synonym: "glycerol, nitric acid triester" RELATED [NIST_Chemistry_WebBook] synonym: "Glyceryl trinitrate" RELATED [KEGG_COMPOUND] synonym: "Minitran" RELATED BRAND_NAME [DrugBank] synonym: "Natispray" RELATED BRAND_NAME [DrugBank] synonym: "NG" RELATED [NIST_Chemistry_WebBook] synonym: "Nitro-Dur" RELATED BRAND_NAME [DrugBank] synonym: "Nitroglycerin" EXACT [KEGG_COMPOUND] synonym: "nitroglycerine" RELATED [NIST_Chemistry_WebBook] synonym: "nitroglycerol" RELATED [NIST_Chemistry_WebBook] synonym: "Nitrolingual" RELATED BRAND_NAME [DrugBank] synonym: "Nitromist" RELATED BRAND_NAME [ChEBI] synonym: "Nitrostat" RELATED [DrugBank] synonym: "propane-1,2,3-triyl trinitrate" RELATED [IUPAC] synonym: "Rectogesic" RELATED BRAND_NAME [DrugBank] synonym: "Transderm Nitro" RELATED BRAND_NAME [DrugBank] synonym: "trinitroglycerin" RELATED [UM-BBD] synonym: "trinitroglycerol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1802063 {source="Beilstein"} xref: CAS:55-63-0 {source="ChemIDplus"} xref: CAS:55-63-0 {source="NIST Chemistry WebBook"} xref: CAS:55-63-0 {source="KEGG COMPOUND"} xref: Drug_Central:1952 {source="DrugCentral"} xref: DrugBank:DB00727 xref: Gmelin:165859 {source="Gmelin"} xref: KEGG:C07455 xref: KEGG:D00515 xref: PMID:11016328 {source="Europe PMC"} xref: PMID:11470751 {source="Europe PMC"} xref: PMID:11943517 {source="Europe PMC"} xref: PMID:22040938 {source="Europe PMC"} xref: PMID:22675243 {source="Europe PMC"} xref: PMID:23205544 {source="Europe PMC"} xref: PMID:23301717 {source="Europe PMC"} xref: PMID:9492718 {source="Europe PMC"} xref: Reaxys:1802063 {source="Reaxys"} xref: UM-BBD_compID:c0061 {source="UM-BBD"} xref: Wikipedia:Glyceryl_trinitrate_(pharmacology) xref: Wikipedia:Nitroglycerin is_a: CHEBI:25560 ! nitroglycerol relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50566 ! nitric oxide donor relationship: has_role CHEBI:51371 ! muscle relaxant relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:66993 ! tocolytic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5N3O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNIOPGDIGTZGOP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.08650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.00258" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O" xsd:string [Term] id: CHEBI:28790 name: serotonin namespace: chebi_ontology alt_id: CHEBI:1420 alt_id: CHEBI:26652 alt_id: CHEBI:49894 def: "A primary amino compound that is the 5-hydroxy derivative of tryptamine." [] subset: 3_STAR synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" RELATED [KEGG_COMPOUND] synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC] synonym: "5-HT" RELATED [IUPHAR] synonym: "5-Hydroxytryptamine" RELATED [KEGG_COMPOUND] synonym: "Enteramine" RELATED [KEGG_COMPOUND] synonym: "SEROTONIN" EXACT [PDBeChem] synonym: "Serotonin" EXACT [KEGG_COMPOUND] synonym: "serotonine" RELATED [ChEBI] synonym: "thrombocytin" RELATED [ChemIDplus] synonym: "thrombotonin" RELATED [ChemIDplus] xref: Beilstein:143524 {source="Beilstein"} xref: CAS:50-67-9 {source="KEGG COMPOUND"} xref: CAS:50-67-9 {source="ChemIDplus"} xref: Gmelin:1861995 {source="Gmelin"} xref: HMDB:HMDB0000259 xref: KEGG:C00780 xref: KNApSAcK:C00001429 xref: LINCS:LSM-6589 xref: MetaCyc:SEROTONIN xref: PDBeChem:SRO xref: PMID:18593914 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24136337 {source="Europe PMC"} xref: Reaxys:143524 {source="Reaxys"} xref: Wikipedia:Serotonin is_a: CHEBI:25375 ! monoamine molecular messenger is_a: CHEBI:27162 ! tryptamines is_a: CHEBI:33853 ! phenols is_a: CHEBI:50994 ! primary amino compound is_a: CHEBI:84729 ! hydroxyindoles relationship: has_functional_parent CHEBI:16765 ! tryptamine relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:350546 ! serotonin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZAYGJVTTNCVMB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.215" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=CC=2C(=CNC12)CCN)O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28793 name: beta-D-glucan is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:28795 name: m-toluate namespace: chebi_ontology alt_id: CHEBI:20204 alt_id: CHEBI:20205 def: "A toluate that is the conjugate base of m-toluic acid." [] subset: 3_STAR synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "3-toluate" RELATED [ChEBI] synonym: "beta-bethylbenzoate" RELATED [ChEBI] synonym: "m-Methylbenzoate" RELATED [KEGG_COMPOUND] synonym: "m-Methylbenzoate" RELATED [UM-BBD] xref: Beilstein:3904551 {source="Beilstein"} xref: KEGG:C07211 xref: MetaCyc:CPD-8775 xref: UM-BBD_compID:c0243 {source="UM-BBD"} is_a: CHEBI:27021 ! toluate relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:10589 ! m-toluic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GPSDUZXPYCFOSQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.14050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.04515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(c1)C([O-])=O" xsd:string [Term] id: CHEBI:28796 name: fructan namespace: chebi_ontology alt_id: CHEBI:24101 alt_id: CHEBI:6434 def: "Polysaccharides composed of fructose residues." [] subset: 3_STAR synonym: "(2,6-beta-D-Fructosyl)n" RELATED [] synonym: "(2,6-beta-D-Fructosyl)n+1" RELATED [] synonym: "2,6-beta-D-Fructan" RELATED [] synonym: "beta-D-Fructan" RELATED [] synonym: "Fructan" EXACT [] synonym: "fructan" EXACT [] synonym: "fructans" RELATED [] synonym: "Levan" RELATED [] synonym: "Levan n" RELATED [] synonym: "polyfructose" RELATED [] xref: CAS:9013-95-0 xref: KEGG:C01355 xref: KEGG:C06215 xref: KEGG:G10499 xref: KEGG:G10535 is_a: CDNO:0000008 ! insoluble dietary fibre is_a: CHEBI:18154 ! polysaccharide property_value: http://purl.obolibrary.org/obo/chebi/formula "(C6H10O5)n" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28798 name: rubber particle is_a: CHEBI:60027 ! polymer [Term] id: CHEBI:28802 name: flavonols name: flavonols namespace: chebi_ontology alt_id: CHEBI:13639 alt_id: CHEBI:24052 alt_id: CHEBI:71969 def: "Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group." [] subset: 3_STAR synonym: "3-hydroxyflavones" RELATED [] synonym: "a flavonol" RELATED [] xref: MetaCyc:Flavonols xref: Wikipedia:Flavonol is_a: CHEBI:24698 ! hydroxyflavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15HO3R9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.16660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28805 name: cis-1,2-dichloroethene namespace: chebi_ontology alt_id: CHEBI:10455 alt_id: CHEBI:18623 subset: 3_STAR synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-1,2-dichloroethene" RELATED [UniProt] synonym: "(Z)-1,2-dichloroethylene" RELATED [NIST_Chemistry_WebBook] synonym: "cis-1,2-Dichloroethene" EXACT [KEGG_COMPOUND] synonym: "cis-1,2-dichloroethylene" RELATED [ChemIDplus] synonym: "cis-Acetylene dichloride" RELATED [KEGG_COMPOUND] synonym: "cis-dichloroethylene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1071208 {source="Beilstein"} xref: CAS:156-59-2 {source="NIST Chemistry WebBook"} xref: CAS:156-59-2 {source="ChemIDplus"} xref: CAS:156-59-2 {source="KEGG COMPOUND"} xref: Gmelin:122694 {source="Gmelin"} xref: KEGG:C06792 xref: UM-BBD_compID:c0357 {source="UM-BBD"} is_a: CHEBI:18882 ! 1,2-dichloroethene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KFUSEUYYWQURPO-UPHRSURJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl\\C=C/Cl" xsd:string [Term] id: CHEBI:28817 name: dodecane namespace: chebi_ontology alt_id: CHEBI:25464 alt_id: CHEBI:41713 alt_id: CHEBI:4675 def: "A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger)." [] subset: 3_STAR synonym: "Bihexyl" RELATED [HMDB] synonym: "CH3-[CH2]10-CH3" RELATED [IUPAC] synonym: "Dihexyl" RELATED [HMDB] synonym: "DODECANE" EXACT [PDBeChem] synonym: "Dodecane" EXACT [KEGG_COMPOUND] synonym: "dodecane" EXACT IUPAC_NAME [IUPAC] synonym: "Dodekan" RELATED [ChEBI] synonym: "n-Dodecane" RELATED [KEGG_COMPOUND] xref: Beilstein:1697175 {source="ChemIDplus"} xref: CAS:112-40-3 {source="ChemIDplus"} xref: CAS:112-40-3 {source="KEGG COMPOUND"} xref: CAS:112-40-3 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02771 xref: Gmelin:201408 {source="Gmelin"} xref: HMDB:HMDB0031444 xref: KEGG:C08374 xref: KNApSAcK:C00001248 xref: LIPID_MAPS_instance:LMFA11000004 {source="LIPID MAPS"} xref: MetaCyc:CPD-9290 xref: PDBeChem:D12 xref: PMID:24493301 {source="Europe PMC"} xref: Reaxys:1697175 {source="Reaxys"} xref: Wikipedia:Dodecane is_a: CHEBI:18310 ! alkane 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 "C12H26" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNRUBQQJIBEYMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.33484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.20345" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCC" xsd:string [Term] id: CHEBI:28829 name: aminophenol namespace: chebi_ontology alt_id: CHEBI:22521 alt_id: CHEBI:2658 def: "A substituted aniline carrying a hydroxy substituent." [] subset: 3_STAR synonym: "aminobenzenol" RELATED [ChEBI] synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxyaniline" RELATED [ChEBI] xref: CAS:27598-85-2 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:48975 ! substituted aniline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "109.126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.05276" xsd:string [Term] id: CHEBI:28831 name: propan-1-ol namespace: chebi_ontology alt_id: CHEBI:26278 alt_id: CHEBI:44960 alt_id: CHEBI:8472 def: "The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group." [] subset: 3_STAR synonym: "1-Hydroxypropane" RELATED [KEGG_COMPOUND] synonym: "1-Propanol" RELATED [KEGG_COMPOUND] synonym: "1-propanol" RELATED [UniProt] synonym: "ethyl carbinol" RELATED [ChemIDplus] synonym: "Ethylcarbinol" RELATED [KEGG_COMPOUND] synonym: "n-propan-1-ol" RELATED [ChemIDplus] synonym: "N-PROPANOL" RELATED [PDBeChem] synonym: "n-Propanol" RELATED [KEGG_COMPOUND] synonym: "n-Propyl alcohol" RELATED [KEGG_COMPOUND] synonym: "n-Propylalkohol" RELATED [ChEBI] synonym: "Optal" RELATED [KEGG_COMPOUND] synonym: "Osmosol extra" RELATED [KEGG_COMPOUND] synonym: "Propan-1-ol" EXACT [KEGG_COMPOUND] synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Propane-1-ol" RELATED [KEGG_COMPOUND] synonym: "Propanol" RELATED [KEGG_COMPOUND] synonym: "propanol-1" RELATED [ChemIDplus] synonym: "Propyl alcohol" RELATED [KEGG_COMPOUND] synonym: "UN 1274" RELATED [KEGG_COMPOUND] xref: Beilstein:1098242 {source="ChemIDplus"} xref: CAS:71-23-8 {source="ChemIDplus"} xref: CAS:71-23-8 {source="NIST Chemistry WebBook"} xref: CAS:71-23-8 {source="KEGG COMPOUND"} xref: Drug_Central:4332 {source="DrugCentral"} xref: DrugBank:DB03175 xref: Gmelin:25616 {source="Gmelin"} xref: HMDB:HMDB0000820 xref: KEGG:C05979 xref: PDBeChem:POL xref: PMID:21741120 {source="Europe PMC"} xref: PMID:22565543 {source="Europe PMC"} xref: Reaxys:1098242 {source="Reaxys"} xref: Wikipedia:Propan-1-ol is_a: CHEBI:157770 ! short-chain primary fatty alcohol is_a: CHEBI:26279 ! propan-1-ols relationship: has_role CHEBI:25212 ! metabolite 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/c1-2-3-4/h4H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDERNNFJNOPAEC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCO" xsd:string [Term] id: CHEBI:28837 name: octanoic acid namespace: chebi_ontology alt_id: CHEBI:25648 alt_id: CHEBI:3373 alt_id: CHEBI:44501 def: "A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid." [] subset: 3_STAR synonym: "1-heptanecarboxylic acid" RELATED [ChemIDplus] synonym: "8:0" RELATED [ChEBI] synonym: "Acide octanoique" RELATED [ChemIDplus] synonym: "acide octanoique" RELATED INN [WHO_MedNet] synonym: "Acido octanoico" RELATED [ChemIDplus] synonym: "acido octanoico" RELATED INN [WHO_MedNet] synonym: "Acidum octanocium" RELATED [ChemIDplus] synonym: "acidum octanoicum" RELATED INN [WHO_MedNet] synonym: "C8:0" RELATED [ChEBI] synonym: "Caprylic acid" RELATED [KEGG_COMPOUND] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC] synonym: "Kaprylsaeure" RELATED [ChEBI] synonym: "n-caprylic acid" RELATED [ChemIDplus] synonym: "n-octanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-octoic acid" RELATED [ChemIDplus] synonym: "n-octylic acid" RELATED [ChemIDplus] synonym: "Octanoic acid" EXACT [KEGG_COMPOUND] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "octanoic acid" RELATED INN [WHO_MedNet] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem] synonym: "Octansaeure" RELATED [ChEBI] synonym: "octoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Octylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:1747180 {source="Beilstein"} xref: CAS:124-07-2 {source="NIST Chemistry WebBook"} xref: CAS:124-07-2 {source="ChemIDplus"} xref: CAS:124-07-2 {source="KEGG COMPOUND"} xref: Drug_Central:3998 {source="DrugCentral"} xref: DrugBank:DB04519 xref: Gmelin:142966 {source="Gmelin"} xref: HMDB:HMDB0000482 xref: KEGG:C06423 xref: KEGG:D05220 xref: KNApSAcK:C00001231 xref: LIPID_MAPS_instance:LMFA01010008 {source="LIPID MAPS"} xref: MetaCyc:CPD-195 xref: PDBeChem:OCA xref: PMID:16162522 {source="Europe PMC"} xref: PMID:16872526 {source="Europe PMC"} xref: PMID:19096058 {source="Europe PMC"} xref: Reaxys:1747180 {source="Reaxys"} xref: Wikipedia:Caprylic_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:25646 ! octanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWZKQHOCKIZLMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.21140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28851 name: phenanthrene namespace: chebi_ontology alt_id: CHEBI:25951 alt_id: CHEBI:44893 alt_id: CHEBI:8051 def: "A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'" [] subset: 3_STAR synonym: "Phenanthracene" RELATED [KEGG_COMPOUND] synonym: "Phenanthren" RELATED [ChemIDplus] synonym: "PHENANTHRENE" EXACT [PDBeChem] synonym: "Phenanthrene" EXACT [KEGG_COMPOUND] synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1905428 {source="Beilstein"} xref: CAS:85-01-8 {source="ChemIDplus"} xref: CAS:85-01-8 {source="NIST Chemistry WebBook"} xref: CAS:85-01-8 {source="KEGG COMPOUND"} xref: DrugBank:DB08381 xref: Gmelin:28699 {source="Gmelin"} xref: KEGG:C11422 xref: MetaCyc:CPD-13485 xref: PDBeChem:PEY xref: PMID:11472527 {source="Europe PMC"} xref: PMID:24216621 {source="Europe PMC"} xref: PMID:24722053 {source="Europe PMC"} xref: Reaxys:1905428 {source="Reaxys"} xref: UM-BBD_compID:c0431 {source="UM-BBD"} xref: Wikipedia:Phenanthrene is_a: CHEBI:25961 ! phenanthrenes is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon 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 "C14H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNPNZTXNASCQKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.22920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2c(c1)ccc1ccccc21" xsd:string [Term] id: CHEBI:28854 name: 2,4-D namespace: chebi_ontology alt_id: CHEBI:48791 alt_id: CHEBI:73176 alt_id: CHEBI:910 def: "A chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines." [] subset: 3_STAR synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2,4-Dichlorphenoxy)essigsaeure" RELATED [ChEBI] synonym: "2,4-D" EXACT [KEGG_COMPOUND] synonym: "2,4-D acid" RELATED [ChemIDplus] synonym: "2,4-Dichlorophenoxyacetate" RELATED [KEGG_COMPOUND] synonym: "2,4-Dichlorophenoxyacetic acid" RELATED [KEGG_COMPOUND] synonym: "2,4-Dichlorphenoxyessigsaeure" RELATED [ChEBI] synonym: "acide 2,4-dichloro phenoxyacetique" RELATED [ChemIDplus] synonym: "Hedonal" RELATED [NIST_Chemistry_WebBook] synonym: "Trinoxol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1214242 {source="Beilstein"} xref: CAS:94-75-7 {source="NIST Chemistry WebBook"} xref: CAS:94-75-7 {source="ChemIDplus"} xref: CAS:94-75-7 {source="KEGG COMPOUND"} xref: Gmelin:51306 {source="Gmelin"} xref: HMDB:HMDB0041797 xref: KEGG:C03664 xref: LINCS:LSM-19988 xref: MetaCyc:CPD-9009 xref: PDBeChem:CFA xref: Pesticides:2\,4-d {source="Alan Wood's Pesticides"} xref: PMID:10794133 {source="Europe PMC"} xref: PMID:11165716 {source="Europe PMC"} xref: PMID:11423340 {source="Europe PMC"} xref: PMID:11566291 {source="Europe PMC"} xref: PMID:12231832 {source="Europe PMC"} xref: PMID:15198722 {source="Europe PMC"} xref: PMID:16785163 {source="Europe PMC"} xref: PMID:17568655 {source="Europe PMC"} xref: PMID:18969687 {source="Europe PMC"} xref: PMID:6362003 {source="Europe PMC"} xref: PPDB:4 xref: Reaxys:1214242 {source="Reaxys"} xref: Wikipedia:2\,4-Dichlorophenoxyacetic_acid is_a: CHEBI:23152 ! chlorophenoxyacetic acid is_a: CHEBI:23697 ! dichlorobenzene relationship: has_role CHEBI:23582 ! defoliant relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:77484 ! EC 1.1.1.25 (shikimate dehydrogenase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:19351 ! (2,4-dichlorophenoxy)acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVSKIKFHRZPJSS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.03684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.96940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)COc1ccc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:28866 name: tetracosanoic acid namespace: chebi_ontology alt_id: CHEBI:25467 alt_id: CHEBI:26892 alt_id: CHEBI:6458 def: "A C24 straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "CH3-[CH2]22-COOH" RELATED [IUPAC] synonym: "Lignoceric acid" RELATED [KEGG_COMPOUND] synonym: "Lignozerinsaeure" RELATED [ChEBI] synonym: "n-tetracosanoic acid" RELATED [ChEBI] synonym: "tetracosanic acid" RELATED [ChEBI] synonym: "Tetracosanoic acid" EXACT [KEGG_COMPOUND] synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Tetracosansaeure" RELATED [ChEBI] synonym: "tetracosoic acid" RELATED [ChEBI] synonym: "tetraeicosanoic acid" RELATED [ChEBI] synonym: "tetraicosanoic acid" RELATED [ChEBI] xref: Beilstein:1728237 {source="Beilstein"} xref: CAS:557-59-5 {source="ChemIDplus"} xref: CAS:557-59-5 {source="KEGG COMPOUND"} xref: CAS:557-59-5 {source="NIST Chemistry WebBook"} xref: Gmelin:107095 {source="Gmelin"} xref: HMDB:HMDB0002003 xref: KEGG:C08320 xref: KNApSAcK:C00001223 xref: LIPID_MAPS_instance:LMFA01010024 {source="LIPID MAPS"} xref: MetaCyc:TETRACOSANOATE xref: PMID:21781003 {source="Europe PMC"} xref: PMID:23019902 {source="Europe PMC"} xref: PMID:23157011 {source="Europe PMC"} xref: PMID:23394615 {source="Europe PMC"} xref: PMID:23871298 {source="Europe PMC"} xref: PMID:24491713 {source="Europe PMC"} xref: PMID:3174658 {source="Europe PMC"} xref: Reaxys:1728237 {source="Reaxys"} xref: Wikipedia:Lignoceric_acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83146 ! Daphnia tenebrosa metabolite relationship: is_conjugate_acid_of CHEBI:31014 ! tetracosanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H48O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZZGJDVWLFXDLK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.63670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.36543" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28868 name: fatty acid anion namespace: chebi_ontology alt_id: CHEBI:13634 alt_id: CHEBI:24022 alt_id: CHEBI:4985 def: "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid." [] subset: 3_STAR synonym: "a fatty acid" RELATED [UniProt] synonym: "acido graso anionico" RELATED [ChEBI] synonym: "acidos grasos anionicos" RELATED [ChEBI] synonym: "Alkanate" RELATED [KEGG_COMPOUND] synonym: "anion de l'acide gras" RELATED [ChEBI] synonym: "Fatty acid anion" EXACT [KEGG_COMPOUND] synonym: "fatty acid anions" RELATED [ChEBI] synonym: "Fettsaeureanion" RELATED [ChEBI] synonym: "Fettsaeureanionen" RELATED [ChEBI] xref: KEGG:C02403 xref: PMID:18628202 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35366 ! fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.00950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:28869 name: menadione namespace: chebi_ontology alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 def: "A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia." [] subset: 3_STAR synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus] synonym: "2-methyl-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylnaphthoquinone" RELATED [ChemIDplus] synonym: "3-methyl-1,4-naphthoquinone" RELATED [ChemIDplus] synonym: "Aquakay" RELATED BRAND_NAME [ChemIDplus] synonym: "Aquinone" RELATED BRAND_NAME [ChemIDplus] synonym: "Hemodal" RELATED BRAND_NAME [ChemIDplus] synonym: "Kappaxin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "menadion" RELATED [ChemIDplus] synonym: "MENADIONE" EXACT [PDBeChem] synonym: "Menadione" EXACT [KEGG_COMPOUND] synonym: "menadione" EXACT [UniProt] synonym: "menaphthon" RELATED [ChemIDplus] synonym: "menaphthone" RELATED [ChemIDplus] synonym: "menaquinone" RELATED [ChemIDplus] synonym: "menaquinone 0" RELATED [ChemIDplus] synonym: "vitamin K3" RELATED [ChEBI] synonym: "vitamin K3" RELATED [ChemIDplus] xref: CAS:58-27-5 {source="NIST Chemistry WebBook"} xref: CAS:58-27-5 {source="ChemIDplus"} xref: CAS:58-27-5 {source="KEGG COMPOUND"} xref: Chemspider:3915 xref: Drug_Central:1683 {source="DrugCentral"} xref: DrugBank:DB00170 xref: FooDB:FDB000953 xref: HMDB:HMDB0001892 xref: KEGG:C05377 xref: KEGG:D02335 xref: LINCS:LSM-3755 xref: MetaCyc:CPD-3766 xref: PDBeChem:VK3 xref: PMID:10433694 {source="Europe PMC"} xref: PMID:11372776 {source="Europe PMC"} xref: PMID:12665684 {source="Europe PMC"} xref: PMID:12895502 {source="Europe PMC"} xref: PMID:13779073 {source="Europe PMC"} xref: PMID:15052609 {source="Europe PMC"} xref: PMID:15265851 {source="Europe PMC"} xref: PMID:15613473 {source="Europe PMC"} xref: PMID:15722567 {source="Europe PMC"} xref: PMID:16109308 {source="Europe PMC"} xref: PMID:16140270 {source="Europe PMC"} xref: PMID:16469140 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:1697141 {source="Europe PMC"} xref: PMID:1857739 {source="Europe PMC"} xref: PMID:18698499 {source="Europe PMC"} xref: PMID:19593550 {source="Europe PMC"} xref: PMID:19766112 {source="Europe PMC"} xref: PMID:2064595 {source="Europe PMC"} xref: PMID:2333843 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:30119016 {source="Europe PMC"} xref: PMID:30609653 {source="Europe PMC"} xref: PMID:3083821 {source="Europe PMC"} xref: PMID:31238027 {source="Europe PMC"} xref: PMID:31520616 {source="Europe PMC"} xref: PMID:31701430 {source="Europe PMC"} xref: PMID:32630491 {source="Europe PMC"} xref: PMID:32798378 {source="Europe PMC"} xref: PMID:33227312 {source="Europe PMC"} xref: PMID:33800926 {source="Europe PMC"} xref: PMID:33901557 {source="Europe PMC"} xref: PMID:33945810 {source="Europe PMC"} xref: PMID:34040527 {source="Europe PMC"} xref: PMID:8785182 {source="Europe PMC"} xref: PMID:9010592 {source="Europe PMC"} xref: PMID:9380028 {source="Europe PMC"} xref: Reaxys:1908453 {source="Reaxys"} xref: Wikipedia:Menadione is_a: CHEBI:28384 ! vitamin K relationship: has_role CHEBI:147285 ! EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:48422 ! angiogenesis inhibitor relationship: has_role CHEBI:50733 ! nutraceutical 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 "C11H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MJVAVZPDRWSRRC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.183" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CC(=O)C2=C(C=CC=C2)C1=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:28875 name: tetradecanoic acid namespace: chebi_ontology alt_id: CHEBI:26897 alt_id: CHEBI:278516 alt_id: CHEBI:44232 alt_id: CHEBI:7056 alt_id: CHEBI:73168 def: "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat." [] subset: 3_STAR synonym: "1-tetradecanecarboxylic acid" RELATED [ChEBI] synonym: "14" RELATED [ChEBI] synonym: "14:0" RELATED [ChEBI] synonym: "14:00" RELATED [ChEBI] synonym: "acide tetradecanoique" RELATED [ChEBI] synonym: "C14" RELATED [ChEBI] synonym: "CH3-[CH2]12-COOH" RELATED [IUPAC] synonym: "MYRISTIC ACID" RELATED [PDBeChem] synonym: "Myristic acid" RELATED [KEGG_COMPOUND] synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Myristinsaeure" RELATED [ChEBI] synonym: "n-Tetradecan-1-oic acid" RELATED [ChemIDplus] synonym: "n-tetradecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-Tetradecoic acid" RELATED [ChemIDplus] synonym: "Tetradecanoic acid" EXACT [KEGG_COMPOUND] synonym: "tetradecoic acid" RELATED [ChEBI] xref: Beilstein:508624 {source="Beilstein"} xref: CAS:544-63-8 {source="ChemIDplus"} xref: CAS:544-63-8 {source="NIST Chemistry WebBook"} xref: CAS:544-63-8 {source="KEGG COMPOUND"} xref: DrugBank:DB08231 xref: Gmelin:242115 {source="Gmelin"} xref: HMDB:HMDB0000806 xref: KEGG:C06424 xref: KNApSAcK:C00001228 xref: LIPID_MAPS_instance:LMFA01010014 {source="LIPID MAPS"} xref: MetaCyc:CPD-7836 xref: PDBeChem:MYR xref: PMID:13129458 {source="Europe PMC"} xref: PMID:15149689 {source="ChEMBL"} xref: PMID:16509590 {source="ChEMBL"} xref: PMID:16554156 {source="ChEMBL"} xref: PMID:19154695 {source="Europe PMC"} xref: PMID:19761868 {source="Europe PMC"} xref: PMID:19786012 {source="Europe PMC"} xref: PMID:19902021 {source="Europe PMC"} xref: PMID:19955401 {source="Europe PMC"} xref: PMID:20634506 {source="Europe PMC"} xref: PMID:20920594 {source="Europe PMC"} xref: PMID:21955528 {source="Europe PMC"} xref: PMID:22030224 {source="Europe PMC"} xref: PMID:27206979 {source="Europe PMC"} xref: PMID:28600633 {source="Europe PMC"} xref: PMID:6802973 {source="ChEMBL"} xref: Reaxys:508624 {source="Reaxys"} xref: Wikipedia:Myristic_acid is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:30807 ! tetradecanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUNFSRHWOTWDNC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.37090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:28884 name: N-phenylacetamide namespace: chebi_ontology alt_id: CHEBI:22164 alt_id: CHEBI:7331 def: "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group." [] subset: 3_STAR synonym: "acetamidobenzene" RELATED [ChemIDplus] synonym: "acetanil" RELATED [ChEBI] synonym: "Acetanilid" RELATED [ChemIDplus] synonym: "Acetanilide" RELATED [KEGG_COMPOUND] synonym: "acetic acid anilide" RELATED [ChemIDplus] synonym: "N-acetylaminobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "N-Acetylarylamine" RELATED [KEGG_COMPOUND] synonym: "N-Phenylacetamide" EXACT [KEGG_COMPOUND] synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-phenylacetamide" EXACT [UniProt] xref: Beilstein:606468 {source="Beilstein"} xref: CAS:103-84-4 {source="NIST Chemistry WebBook"} xref: CAS:103-84-4 {source="ChemIDplus"} xref: CAS:103-84-4 {source="KEGG COMPOUND"} xref: Drug_Central:54 {source="DrugCentral"} xref: Gmelin:82833 {source="Gmelin"} xref: KEGG:C07565 xref: PMID:23862058 {source="Europe PMC"} xref: Reaxys:606468 {source="Reaxys"} xref: UM-BBD_compID:c0657 {source="UM-BBD"} xref: Wikipedia:N-Phenylacetamide is_a: CHEBI:13248 ! anilide is_a: CHEBI:22160 ! acetamides relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:35480 ! analgesic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FZERHIULMFGESH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.16320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.06841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Nc1ccccc1" xsd:string [Term] id: CHEBI:28885 name: butan-1-ol namespace: chebi_ontology alt_id: CHEBI:22936 alt_id: CHEBI:39632 alt_id: CHEBI:612 def: "A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes." [] subset: 3_STAR synonym: "1-BUTANOL" RELATED [PDBeChem] synonym: "1-Butanol" RELATED [KEGG_COMPOUND] synonym: "1-butyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "1-hydroxybutane" RELATED [NIST_Chemistry_WebBook] synonym: "BuOH" RELATED [IUPAC] synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "butan-1-ol" EXACT [UniProt] synonym: "n-butan-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butanol" RELATED [KEGG_COMPOUND] synonym: "n-butyl alcohol" RELATED [ChemIDplus] synonym: "n-Butylalkohol" RELATED [ChEBI] synonym: "propyl carbinol" RELATED [ChemIDplus] xref: Beilstein:969148 {source="Beilstein"} xref: CAS:71-36-3 {source="NIST Chemistry WebBook"} xref: CAS:71-36-3 {source="ChemIDplus"} xref: DrugBank:DB02145 xref: Gmelin:25753 {source="Gmelin"} xref: HMDB:HMDB0004327 xref: KEGG:C06142 xref: KEGG:D03200 xref: MetaCyc:BUTANOL xref: PDBeChem:1BO xref: PMID:23980702 {source="Europe PMC"} xref: PMID:7096503 {source="Europe PMC"} xref: PPDB:1309 xref: Reaxys:969148 {source="Reaxys"} xref: Wikipedia:N-Butanol is_a: CHEBI:157770 ! short-chain primary fatty alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:48356 ! protic solvent 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 "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LRHPLDYGYMQRHN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCO" xsd:string [Term] id: CHEBI:28905 name: prop-2-yn-1-ol namespace: chebi_ontology alt_id: CHEBI:1272 alt_id: CHEBI:26277 def: "A terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1." [] subset: 3_STAR synonym: "1-Hydroxy-2-propyne" RELATED [KEGG_COMPOUND] synonym: "1-Propyn-3-ol" RELATED [KEGG_COMPOUND] synonym: "1-Propyn-3-yl alcohol" RELATED [KEGG_COMPOUND] synonym: "2-Propyn-1-ol" RELATED [KEGG_COMPOUND] synonym: "2-Propynol" RELATED [KEGG_COMPOUND] synonym: "2-Propynyl alcohol" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxy-1-propyne" RELATED [KEGG_COMPOUND] synonym: "3-Propynol" RELATED [KEGG_COMPOUND] synonym: "Acetylene carbinol" RELATED [ChemIDplus] synonym: "Acetylenylcarbinol" RELATED [ChemIDplus] synonym: "Ethynylcarbinol" RELATED [KEGG_COMPOUND] synonym: "ethynylmethanol" RELATED [NIST_Chemistry_WebBook] synonym: "Methanol, ethynyl-" RELATED [ChemIDplus] synonym: "NA 1986" RELATED [KEGG_COMPOUND] synonym: "Prop-2-in-1-ol" RELATED [KEGG_COMPOUND] synonym: "Prop-2-yn-1-ol" EXACT [KEGG_COMPOUND] synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "prop-2-yn-1-ol" EXACT [UniProt] synonym: "Prop-2-yne-1-ol" RELATED [KEGG_COMPOUND] synonym: "Propargyl alcohol" RELATED [KEGG_COMPOUND] synonym: "Propynyl alcohol" RELATED [KEGG_COMPOUND] xref: CAS:107-19-7 {source="NIST Chemistry WebBook"} xref: CAS:107-19-7 {source="ChemIDplus"} xref: CAS:107-19-7 {source="KEGG COMPOUND"} xref: KEGG:C05986 xref: PMID:18974778 {source="Europe PMC"} xref: PMID:20151225 {source="Europe PMC"} xref: PMID:23043843 {source="Europe PMC"} xref: Reaxys:506003 {source="Reaxys"} xref: Wikipedia:Propargyl_alcohol is_a: CHEBI:26313 ! propynol is_a: CHEBI:73477 ! terminal acetylenic compound relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVDSBUOJIPERQY-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 "OCC#C" xsd:string [Term] id: CHEBI:28925 name: mechlorethamine namespace: chebi_ontology alt_id: CHEBI:25557 alt_id: CHEBI:6708 subset: 3_STAR synonym: "2,2'-dichloro-N-methyldiethylamine" RELATED [ChemIDplus] synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "beta,beta'-dichlorodiethyl-N-methylamine" RELATED [NIST_Chemistry_WebBook] synonym: "bis(2-chloroethyl)methylamine" RELATED [NIST_Chemistry_WebBook] synonym: "bis(beta-chloroethyl)methylamine" RELATED [NIST_Chemistry_WebBook] synonym: "Chlormethine" RELATED [KEGG_COMPOUND] synonym: "chlormethine" RELATED [ChemIDplus] synonym: "Mechlorethamine" EXACT [KEGG_COMPOUND] synonym: "methylbis(2-chloroethyl)amine" RELATED [ChemIDplus] synonym: "methylbis(beta-chloroethyl)amine" RELATED [NIST_Chemistry_WebBook] synonym: "N-methyl-bis(2-chloroethyl)amine" RELATED [ChemIDplus] synonym: "N-methyl-bis(beta-chloroethyl)amine" RELATED [NIST_Chemistry_WebBook] synonym: "nitrogen mustard" RELATED [ChemIDplus] xref: CAS:51-75-2 {source="KEGG COMPOUND"} xref: CAS:51-75-2 {source="NIST Chemistry WebBook"} xref: CAS:51-75-2 {source="ChemIDplus"} xref: Drug_Central:1647 {source="DrugCentral"} xref: DrugBank:DB00888 xref: KEGG:C07115 xref: KEGG:D07671 xref: Wikipedia:Mechlorethamine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11Cl2N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAWPXGHAZFHHAD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.05298" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "155.02685" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(CCCl)CCCl" xsd:string [Term] id: CHEBI:28934 name: vitamin D2 namespace: chebi_ontology alt_id: CHEBI:10007 alt_id: CHEBI:23937 def: "A vitamin D supplement and has been isolated from alfalfa." [] subset: 3_STAR synonym: "(+)-vitamin D2" RELATED [] synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [] synonym: "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT [] synonym: "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol" RELATED [] synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" RELATED [] synonym: "activated ergosterol" RELATED [] synonym: "Buco-D" RELATED [] synonym: "calciferol" RELATED [] synonym: "Decaps" RELATED [] synonym: "Dee-Ron" RELATED [] synonym: "Deltalin" RELATED [] synonym: "Diactol" RELATED [] synonym: "Doral" RELATED [] synonym: "Drisdol" RELATED [] synonym: "ercalciol" RELATED [] synonym: "ergocalciferol" EXACT [] synonym: "ergocalciferol" RELATED [] synonym: "ergocalciferolum" RELATED [] synonym: "Ertron" RELATED [] synonym: "Geltabs" RELATED [] synonym: "oleovitamin D2" RELATED [] synonym: "Ostelin" RELATED [] synonym: "Radiostol" RELATED [] synonym: "Radsterin" RELATED [] synonym: "Rodine C" RELATED [] synonym: "Rodinec" RELATED [] synonym: "Sterogyl" RELATED [] synonym: "Vio-D" RELATED [] synonym: "Viosterol" RELATED [] synonym: "Vitamin D2" EXACT [] synonym: "vitamin D2" EXACT [] synonym: "Vitamina D2" RELATED [] synonym: "Vitavel-D" RELATED [] xref: AGR:IND605848433 xref: Beilstein:1916682 xref: CAS:50-14-6 xref: Chemspider:4444351 xref: Drug_Central:2838 xref: DrugBank:DB00153 xref: FooDB:FDB012811 xref: Gmelin:1310395 xref: HMDB:HMDB0000900 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3769 xref: KEGG:C05441 xref: KEGG:D00187 xref: LIPID_MAPS_instance:LMST03010001 xref: MetaCyc:VITAMIN_D2 xref: Patent:US1680818 xref: Patent:US1871136 xref: Patent:US1902785 xref: Patent:US2030792 xref: PDBeChem:D2V xref: PMCID:PMC6578466 xref: PMID:24362707 xref: PMID:24780068 xref: PMID:24854739 xref: PMID:31199458 xref: PMID:31614966 xref: PMID:31987498 xref: PMID:32784944 xref: PMID:34302325 xref: PPDB:107 xref: Wikipedia:Ergocalciferol is_a: CHEBI:27300 ! vitamin D is_a: CHEBI:36819 ! seco-ergostane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H44O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MECHNRXZTMCUDQ-RKHKHRCZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "396.659" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "396.33922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C" 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:28938 name: ammonium namespace: chebi_ontology alt_id: CHEBI:22534 alt_id: CHEBI:49783 alt_id: CHEBI:7435 def: "An onium cation obtained by protonation of ammonia." [] subset: 3_STAR synonym: "[NH4](+)" RELATED [MolBase] synonym: "ammonium" EXACT IUPAC_NAME [IUPAC] synonym: "ammonium" EXACT [ChEBI] synonym: "ammonium cation" RELATED [ChemIDplus] synonym: "ammonium ion" RELATED [PDBeChem] synonym: "Ammonium(1+)" RELATED [ChemIDplus] synonym: "azanium" EXACT IUPAC_NAME [IUPAC] synonym: "NH4(+)" RELATED [UniProt] synonym: "NH4(+)" RELATED [IUPAC] synonym: "NH4+" RELATED [KEGG_COMPOUND] xref: CAS:14798-03-9 "NIST Chemistry WebBook" xref: CAS:14798-03-9 {source="NIST Chemistry WebBook"} xref: CAS:14798-03-9 {source="ChemIDplus"} xref: Gmelin:84 "Gmelin" xref: Gmelin:84 {source="Gmelin"} xref: KEGG:C01342 xref: MetaCyc:AMMONIUM xref: MolBase:929 xref: PDBeChem:NH4 xref: PMID:11319011 "Europe PMC" xref: PMID:11319011 {source="Europe PMC"} xref: PMID:11341317 "Europe PMC" xref: PMID:11341317 {source="Europe PMC"} xref: PMID:12096804 "Europe PMC" xref: PMID:12096804 {source="Europe PMC"} xref: PMID:14512268 "Europe PMC" xref: PMID:14512268 {source="Europe PMC"} xref: PMID:14879753 "Europe PMC" xref: PMID:14879753 {source="Europe PMC"} xref: PMID:16345391 "Europe PMC" xref: PMID:16345391 {source="Europe PMC"} xref: PMID:16903292 "Europe PMC" xref: PMID:16903292 {source="Europe PMC"} xref: PMID:17392693 "Europe PMC" xref: PMID:17392693 {source="Europe PMC"} xref: PMID:18515490 "Europe PMC" xref: PMID:18515490 {source="Europe PMC"} xref: PMID:19199063 "Europe PMC" xref: PMID:19199063 {source="Europe PMC"} xref: PMID:19596600 "Europe PMC" xref: PMID:19596600 {source="Europe PMC"} xref: PMID:19682559 "Europe PMC" xref: PMID:19682559 {source="Europe PMC"} xref: PMID:19716251 "Europe PMC" xref: PMID:19716251 {source="Europe PMC"} xref: PMID:21993530 "Europe PMC" xref: PMID:21993530 {source="Europe PMC"} xref: PMID:22265469 "Europe PMC" xref: PMID:22265469 {source="Europe PMC"} xref: PMID:22524020 "Europe PMC" xref: PMID:22524020 {source="Europe PMC"} xref: PMID:22562341 "Europe PMC" xref: PMID:22562341 {source="Europe PMC"} xref: PMID:22631217 "Europe PMC" xref: PMID:22631217 {source="Europe PMC"} xref: Reaxys:16093784 {source="Reaxys"} xref: Reaxys:16093784 "Reaxys" xref: Wikipedia:Ammonium is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:50313 ! onium cation is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:23357 ! cofactor 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:16134 ! ammonia property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3N/h1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGZKDVFQNNGYKY-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.03850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.03383" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][N+]([H])([H])[H]" xsd:string [Term] id: CHEBI:28950 name: N-methyl-N-picrylnitramine namespace: chebi_ontology alt_id: CHEBI:25542 def: "A nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark." [] subset: 3_STAR synonym: "(trinitrophenyl)methylnitramine" RELATED [NIST_Chemistry_WebBook] synonym: "2,4,6-(trinitrophenyl)methylnitroamine" RELATED [ChemIDplus] synonym: "2,4,6-tetryl" RELATED [ChemIDplus] synonym: "2,4,6-trinitrophenyl-N-methylnitramine" RELATED [ChemIDplus] synonym: "2,4,6-trinitrophenylmethylnitramine" RELATED [ChemIDplus] synonym: "N-methyl-N,2,4,6-tetranitroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "N-methyl-N,2,4,6-tetranitroaniline" RELATED [ChemIDplus] synonym: "N-methyl-N,2,4,6-tetranitrobenzenamine" RELATED [ChemIDplus] synonym: "N-methyl-N-nitro-2,4,6-trinitroaniline" RELATED [ChemIDplus] synonym: "N-methyl-N-picrylnitramine" EXACT [NIST_Chemistry_WebBook] synonym: "N-picryl-N-methylnitramine" RELATED [ChemIDplus] synonym: "nitramine" RELATED [ChemIDplus] xref: CAS:479-45-8 {source="NIST Chemistry WebBook"} xref: CAS:479-45-8 {source="ChemIDplus"} xref: Reaxys:964788 {source="Reaxys"} xref: Wikipedia:Tetryl is_a: CHEBI:25543 ! nitramine relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N5O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGUIVNYEYSCPNI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.14330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.01381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:28963 name: amino sugar namespace: chebi_ontology alt_id: CHEBI:22481 alt_id: CHEBI:22530 alt_id: CHEBI:2662 def: "Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." [] subset: 3_STAR synonym: "amino sugars" RELATED [ChEBI] synonym: "aminosugar" RELATED [ChEBI] synonym: "Aminosugars" RELATED [KEGG_COMPOUND] xref: KEGG:C05383 xref: PMID:18424273 {source="Europe PMC"} xref: PMID:9056391 {source="Europe PMC"} is_a: CHEBI:63299 ! carbohydrate derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:28965 name: dicarboxylic acid dianion namespace: chebi_ontology alt_id: CHEBI:13632 alt_id: CHEBI:23688 alt_id: CHEBI:23689 alt_id: CHEBI:38711 def: "A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid." [] subset: 3_STAR synonym: "a dicarboxylate" RELATED [UniProt] synonym: "dicarboxylate" RELATED [ChEBI] synonym: "dicarboxylates" RELATED [ChEBI] synonym: "dicarboxylic acid dianion" EXACT [ChEBI] synonym: "dicarboxylic acid dianions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:38716 ! carboxylic 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(=O)[*]C([O-])=O" xsd:string [Term] id: CHEBI:28973 name: strychnine namespace: chebi_ontology alt_id: CHEBI:26795 alt_id: CHEBI:9293 def: "A monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position." [] subset: 3_STAR synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC] synonym: "Strychnin" RELATED [ChemIDplus] synonym: "Strychnine" EXACT [KEGG_COMPOUND] xref: Beilstein:52979 {source="Beilstein"} xref: BPDB:2066 xref: CAS:57-24-9 {source="KEGG COMPOUND"} xref: CAS:57-24-9 {source="ChemIDplus"} xref: CAS:57-24-9 {source="NIST Chemistry WebBook"} xref: Drug_Central:2484 {source="DrugCentral"} xref: Gmelin:117894 {source="Gmelin"} xref: KEGG:C06522 xref: KNApSAcK:C00001770 xref: KNApSAcK:C00025213 xref: PDBeChem:SY9 xref: PMID:10471592 {source="Europe PMC"} xref: PMID:10821054 {source="Europe PMC"} xref: PMID:11024105 {source="Europe PMC"} xref: PMID:11157095 {source="Europe PMC"} xref: PMID:11324564 {source="Europe PMC"} xref: PMID:11327524 {source="Europe PMC"} xref: PMID:11453337 {source="Europe PMC"} xref: PMID:11516560 {source="Europe PMC"} xref: PMID:11900860 {source="Europe PMC"} xref: PMID:12611967 {source="Europe PMC"} xref: PMID:12718443 {source="Europe PMC"} xref: PMID:12742643 {source="Europe PMC"} xref: PMID:12757728 {source="Europe PMC"} xref: PMID:14530208 {source="Europe PMC"} xref: PMID:14552874 {source="Europe PMC"} xref: PMID:14575889 {source="Europe PMC"} xref: PMID:15046720 {source="Europe PMC"} xref: PMID:15275654 {source="Europe PMC"} xref: PMID:15302677 {source="Europe PMC"} xref: PMID:15601738 {source="Europe PMC"} xref: PMID:15610168 {source="Europe PMC"} xref: PMID:16075189 {source="Europe PMC"} xref: PMID:16171972 {source="Europe PMC"} xref: PMID:16887371 {source="Europe PMC"} xref: PMID:16950410 {source="Europe PMC"} xref: PMID:17145135 {source="Europe PMC"} xref: PMID:17365101 {source="Europe PMC"} xref: PMID:17449162 {source="Europe PMC"} xref: PMID:17595105 {source="Europe PMC"} xref: PMID:17827655 {source="Europe PMC"} xref: PMID:17900376 {source="Europe PMC"} xref: PMID:18199816 {source="Europe PMC"} xref: PMID:19071748 {source="Europe PMC"} xref: PMID:19194159 {source="Europe PMC"} xref: PMID:19200346 {source="Europe PMC"} xref: PMID:19394327 {source="Europe PMC"} xref: PMID:19445923 {source="Europe PMC"} xref: PMID:19617896 {source="Europe PMC"} xref: PMID:19628662 {source="Europe PMC"} xref: PMID:20534469 {source="Europe PMC"} xref: PMID:20810461 {source="Europe PMC"} xref: PMID:20837125 {source="Europe PMC"} xref: PMID:21042643 {source="Europe PMC"} xref: PMID:21109870 {source="Europe PMC"} xref: PMID:21468359 {source="Europe PMC"} xref: PMID:21506420 {source="Europe PMC"} xref: PMID:21532268 {source="Europe PMC"} xref: PMID:21616062 {source="Europe PMC"} xref: PMID:21618309 {source="Europe PMC"} xref: PMID:21666516 {source="Europe PMC"} xref: PMID:21726589 {source="Europe PMC"} xref: PMID:22168233 {source="Europe PMC"} xref: PMID:22417832 {source="Europe PMC"} xref: PMID:23395890 {source="Europe PMC"} xref: PMID:25702781 {source="Europe PMC"} xref: PMID:25877308 {source="Europe PMC"} xref: PMID:25958869 {source="Europe PMC"} xref: PMID:26028680 {source="Europe PMC"} xref: PMID:26173662 {source="Europe PMC"} xref: PMID:26223366 {source="Europe PMC"} xref: PMID:26330182 {source="Europe PMC"} xref: PMID:26416729 {source="Europe PMC"} xref: PMID:26556179 {source="Europe PMC"} xref: PMID:26625339 {source="Europe PMC"} xref: PMID:9918589 {source="Europe PMC"} xref: Reaxys:52979 {source="Reaxys"} xref: Wikipedia:Strychnine is_a: CHEBI:52157 ! organic heteroheptacyclic compound is_a: CHEBI:65323 ! monoterpenoid indole alkaloid relationship: has_parent_hydride CHEBI:36337 ! strychnidine relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:62754 ! glycine receptor antagonist relationship: is_conjugate_base_of CHEBI:90700 ! strychnine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H22N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QMGVPVSNSZLJIA-FVWCLLPLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "334.41160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "334.16813" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" xsd:string [Term] id: CHEBI:28976 name: carbonic acid namespace: chebi_ontology alt_id: CHEBI:13351 alt_id: CHEBI:23017 alt_id: CHEBI:23744 alt_id: CHEBI:3401 subset: 3_STAR synonym: "[CO(OH)2]" RELATED [IUPAC] synonym: "Carbonic acid" EXACT [KEGG_COMPOUND] synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Dihydrogen carbonate" RELATED [KEGG_COMPOUND] synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "H2CO3" RELATED [KEGG_COMPOUND] synonym: "H2CO3" RELATED [IUPAC] synonym: "Koehlensaeure" RELATED [ChEBI] xref: CAS:463-79-6 {source="ChemIDplus"} xref: CAS:463-79-6 {source="KEGG COMPOUND"} xref: Gmelin:25554 {source="Gmelin"} xref: KEGG:C01353 xref: PDBeChem:CO3 is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36961 ! chalcocarbonic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:17544 ! hydrogencarbonate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BVKZGUZCCUSVTD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.02478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(O)=O" xsd:string [Term] id: CHEBI:28984 name: aluminium atom namespace: chebi_ontology alt_id: CHEBI:22471 alt_id: CHEBI:2616 subset: 3_STAR synonym: "13Al" RELATED [IUPAC] synonym: "Al" RELATED [KEGG_COMPOUND] synonym: "Al" RELATED [IUPAC] synonym: "aluminio" RELATED [ChEBI] synonym: "Aluminium" RELATED [ChEBI] synonym: "Aluminium" RELATED [KEGG_COMPOUND] synonym: "aluminium" EXACT IUPAC_NAME [IUPAC] synonym: "aluminium" RELATED [ChEBI] synonym: "aluminum" RELATED [NIST_Chemistry_WebBook] xref: CAS:7429-90-5 {source="KEGG COMPOUND"} xref: CAS:7429-90-5 {source="ChemIDplus"} xref: DrugBank:DB01370 xref: Gmelin:16248 {source="Gmelin"} xref: KEGG:C06264 xref: WebElements:Al is_a: CHEBI:33317 ! boron group element atom is_a: CHEBI:33521 ! metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Al" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XAGFODPZIPBFFR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.98154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.98154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Al]" xsd:string [Term] id: CHEBI:29005 name: cyclohexane namespace: chebi_ontology alt_id: CHEBI:23472 alt_id: CHEBI:4009 alt_id: CHEBI:41506 def: "An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon." [] subset: 3_STAR synonym: "Cyclohexan" RELATED [ChemIDplus] synonym: "CYCLOHEXANE" EXACT [PDBeChem] synonym: "Cyclohexane" EXACT [KEGG_COMPOUND] synonym: "cyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "hexahydrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "hexamethylene" RELATED [NIST_Chemistry_WebBook] synonym: "hexanaphthene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1900225 {source="Beilstein"} xref: CAS:110-82-7 {source="NIST Chemistry WebBook"} xref: CAS:110-82-7 {source="ChemIDplus"} xref: CAS:110-82-7 {source="KEGG COMPOUND"} xref: DrugBank:DB03561 xref: Gmelin:1662 {source="Gmelin"} xref: HMDB:HMDB0029597 xref: KEGG:C11249 xref: MetaCyc:CPD-8923 xref: PDBeChem:CHX xref: PMID:11234809 {source="Europe PMC"} xref: PMID:24334480 {source="Europe PMC"} xref: Reaxys:1900225 {source="Reaxys"} xref: Wikipedia:Cyclohexane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23453 ! cycloalkane relationship: has_role CHEBI:48355 ! non-polar solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDTMQSROBMDMFD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.15948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCCC1" xsd:string [Term] id: CHEBI:29007 name: ceftriaxone namespace: chebi_ontology alt_id: CHEBI:23059 alt_id: CHEBI:3513 alt_id: CHEBI:446214 def: "A third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "ceftriaxona" RELATED INN [ChemIDplus] synonym: "ceftriaxone" RELATED INN [KEGG_DRUG] synonym: "ceftriaxonum" RELATED INN [ChemIDplus] synonym: "rocephin" RELATED [ChEBI] xref: Beilstein:6495519 {source="Beilstein"} xref: CAS:73384-59-5 {source="ChemIDplus"} xref: CAS:73384-59-5 {source="KEGG COMPOUND"} xref: CAS:73384-59-5 {source="KEGG DRUG"} xref: Drug_Central:564 {source="DrugCentral"} xref: DrugBank:DB01212 xref: HMDB:HMDB0015343 xref: KEGG:C06683 xref: KEGG:D07659 xref: MetaCyc:CPD-12294 xref: Patent:GB2022090 xref: Patent:US4327210 xref: PMID:11067716 {source="Europe PMC"} xref: PMID:11285492 {source="Europe PMC"} xref: PMID:11431418 {source="Europe PMC"} xref: PMID:11432680 {source="Europe PMC"} xref: PMID:11529382 {source="Europe PMC"} xref: PMID:11605716 {source="Europe PMC"} xref: PMID:11642230 {source="Europe PMC"} xref: PMID:11760218 {source="Europe PMC"} xref: PMID:11815759 {source="Europe PMC"} xref: PMID:11856984 {source="Europe PMC"} xref: PMID:11875753 {source="Europe PMC"} xref: PMID:11985490 {source="Europe PMC"} xref: PMID:12146884 {source="Europe PMC"} xref: PMID:12426628 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:12711894 {source="Europe PMC"} xref: PMID:12797390 {source="Europe PMC"} xref: PMID:12830336 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:12868545 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:15091234 {source="Europe PMC"} xref: PMID:15106316 {source="Europe PMC"} xref: PMID:15225244 {source="Europe PMC"} xref: PMID:15499067 {source="Europe PMC"} xref: PMID:15828439 {source="Europe PMC"} xref: PMID:15846537 {source="Europe PMC"} xref: PMID:15880392 {source="Europe PMC"} xref: PMID:15886468 {source="Europe PMC"} xref: PMID:16082406 {source="Europe PMC"} xref: PMID:16118675 {source="Europe PMC"} xref: PMID:16161754 {source="Europe PMC"} xref: PMID:16185184 {source="Europe PMC"} xref: PMID:16602117 {source="Europe PMC"} xref: PMID:16640341 {source="ChEMBL"} xref: PMID:16734965 {source="Europe PMC"} xref: PMID:17129840 {source="Europe PMC"} xref: PMID:17173674 {source="Europe PMC"} xref: PMID:17216959 {source="Europe PMC"} xref: PMID:17226043 {source="Europe PMC"} xref: PMID:17347554 {source="Europe PMC"} xref: PMID:17367972 {source="Europe PMC"} xref: PMID:17592517 {source="Europe PMC"} xref: PMID:18246742 {source="Europe PMC"} xref: PMID:18473104 {source="Europe PMC"} xref: PMID:18484523 {source="Europe PMC"} xref: PMID:18611641 {source="Europe PMC"} xref: PMID:18676229 {source="Europe PMC"} xref: PMID:18773080 {source="Europe PMC"} xref: PMID:18977704 {source="Europe PMC"} xref: PMID:19008722 {source="Europe PMC"} xref: PMID:19367098 {source="Europe PMC"} xref: PMID:19423473 {source="Europe PMC"} xref: PMID:19496200 {source="Europe PMC"} xref: PMID:19625514 {source="Europe PMC"} xref: PMID:19649758 {source="Europe PMC"} xref: PMID:21425867 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:6495519 {source="Reaxys"} xref: Wikipedia:Ceftriaxone is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:36816 ! oxime O-ether is_a: CHEBI:38418 ! 1,3-thiazoles is_a: CHEBI:39410 ! 1,2,4-triazines relationship: has_role CHEBI:35625 ! EC 3.5.2.6 (beta-lactamase) inhibitor relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53658 ! ceftriaxone(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H18N8O7S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAAUVRVFOQPIGI-SPQHTLEESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "554.58000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "554.04606" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" xsd:string [Term] id: CHEBI:29014 name: cordycepin namespace: chebi_ontology alt_id: CHEBI:19841 alt_id: CHEBI:3881 subset: 3_STAR synonym: "3'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC] synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" RELATED [ChemIDplus] synonym: "9-Cordyceposidoadenine" RELATED [ChemIDplus] synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" RELATED [ChemIDplus] synonym: "Cordycepin" EXACT [KEGG_COMPOUND] synonym: "Cordycepine" RELATED [ChemIDplus] xref: Beilstein:0035194 {source="Beilstein"} xref: CAS:73-03-0 {source="ChemIDplus"} xref: KEGG:C08431 xref: KNApSAcK:C00001495 xref: PDBeChem:3AD is_a: CHEBI:22260 ! adenosines is_a: CHEBI:36987 ! 3'-deoxyribonucleoside relationship: has_role CHEBI:25605 ! nucleoside antibiotic relationship: has_role CHEBI:35221 ! antimetabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFEZSBMBBKLLBJ-BAJZRUMYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "251.24190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "251.10184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O" xsd:string [Term] id: CHEBI:29016 name: arginine namespace: chebi_ontology alt_id: CHEBI:22616 alt_id: CHEBI:2643 def: "An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group." [] subset: 3_STAR synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Arginin" RELATED [ChEBI] synonym: "Arginine" EXACT [KEGG_COMPOUND] synonym: "arginine" EXACT IUPAC_NAME [IUPAC] synonym: "Harg" RELATED [IUPAC] xref: Beilstein:1725411 {source="Beilstein"} xref: CAS:7200-25-1 {source="ChemIDplus"} xref: KEGG:C02385 xref: PMID:10848923 {source="Europe PMC"} xref: Reaxys:1725411 {source="Reaxys"} xref: Wikipedia:L-Arginine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50340 ! 3-carbamimidamidopropyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:32696 ! argininium(1+) 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.11168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI:29019 name: nonanoic acid namespace: chebi_ontology alt_id: CHEBI:25861 alt_id: CHEBI:7616 def: "A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers." [] subset: 3_STAR synonym: "1-nonanoic acid" RELATED [ChEBI] synonym: "1-octanecarboxylic acid" RELATED [ChEBI] synonym: "CH3-[CH2]7-COOH" RELATED [IUPAC] synonym: "n-nonanoic acid" RELATED [ChEBI] synonym: "n-nonanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Nonanoate" RELATED [KEGG_COMPOUND] synonym: "Nonanoic acid" EXACT [KEGG_COMPOUND] synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Nonansaeure" RELATED [ChEBI] synonym: "nonoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "nonylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pelargic acid" RELATED [ChEBI] synonym: "pelargon" RELATED [ChEBI] synonym: "Pelargonic acid" RELATED [KEGG_COMPOUND] synonym: "Pelargonsaeure" RELATED [ChEBI] synonym: "pergonic acid" RELATED [ChEBI] xref: Beilstein:1752351 {source="Beilstein"} xref: BPDB:1327 xref: CAS:112-05-0 {source="NIST Chemistry WebBook"} xref: CAS:112-05-0 {source="ChemIDplus"} xref: CAS:112-05-0 {source="KEGG COMPOUND"} xref: Gmelin:185341 {source="Gmelin"} xref: KEGG:C01601 xref: KNApSAcK:C00030829 xref: LIPID_MAPS_instance:LMFA01010009 {source="LIPID MAPS"} xref: MetaCyc:CPD-8505 xref: PMID:11413921 {source="Europe PMC"} xref: PMID:16124228 {source="Europe PMC"} xref: PMID:19274268 {source="Europe PMC"} xref: PMID:20673187 {source="Europe PMC"} xref: Reaxys:1752351 {source="Reaxys"} xref: Wikipedia:Nonanoic_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:32892 ! nonane relationship: has_role CHEBI:22583 ! antifeedant relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32361 ! nonanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H18O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBUKVWPVBMHYJY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "158.23800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "158.13068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:29021 name: hexane namespace: chebi_ontology alt_id: CHEBI:10606 alt_id: CHEBI:24566 alt_id: CHEBI:24568 alt_id: CHEBI:43148 def: "An unbranched alkane containing six carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]4-CH3" RELATED [IUPAC] synonym: "Hexan" RELATED [ChEBI] synonym: "HEXANE" EXACT [PDBeChem] synonym: "Hexane" EXACT [KEGG_COMPOUND] synonym: "hexane" EXACT IUPAC_NAME [IUPAC] synonym: "n-Hexane" RELATED [KEGG_COMPOUND] xref: Beilstein:1730733 {source="Beilstein"} xref: CAS:110-54-3 {source="KEGG COMPOUND"} xref: CAS:110-54-3 {source="NIST Chemistry WebBook"} xref: CAS:110-54-3 {source="ChemIDplus"} xref: DrugBank:DB02764 xref: Gmelin:1985 {source="Gmelin"} xref: HMDB:HMDB0029600 xref: KEGG:C11271 xref: LIPID_MAPS_instance:LMFA11000007 {source="LIPID MAPS"} xref: PDBeChem:HEX xref: PMID:11292478 {source="Europe PMC"} xref: PMID:11684179 {source="Europe PMC"} xref: PMID:11886809 {source="Europe PMC"} xref: PMID:15325316 {source="Europe PMC"} xref: PMID:18231777 {source="Europe PMC"} xref: PMID:19229957 {source="Europe PMC"} xref: PMID:19384711 {source="Europe PMC"} xref: PMID:23452516 {source="Europe PMC"} xref: PMID:23567114 {source="Europe PMC"} xref: PMID:23620851 {source="Europe PMC"} xref: PMID:23740543 {source="Europe PMC"} xref: PMID:23822317 {source="Europe PMC"} xref: PMID:23931182 {source="Europe PMC"} xref: PMID:7612176 {source="Europe PMC"} xref: Reaxys:1730733 {source="Reaxys"} xref: Wikipedia:Hexane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:48355 ! non-polar solvent 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 "C6H14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLKZOEOYAKHREP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.17536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.10955" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC" xsd:string [Term] id: CHEBI:29027 name: trans-1,2-dichloroethene namespace: chebi_ontology alt_id: CHEBI:10701 alt_id: CHEBI:18808 subset: 3_STAR synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-1,2-dichloroethylene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-trans-dichloroethylene" RELATED [NIST_Chemistry_WebBook] synonym: "trans-1,2-Dichloroethene" EXACT [KEGG_COMPOUND] synonym: "trans-1,2-dichloroethylene" RELATED [ChemIDplus] synonym: "trans-Acetylene dichloride" RELATED [KEGG_COMPOUND] synonym: "trans-dichloroethylene" RELATED [ChemIDplus] xref: Beilstein:1420761 {source="ChemIDplus"} xref: CAS:156-60-5 {source="NIST Chemistry WebBook"} xref: CAS:156-60-5 {source="ChemIDplus"} xref: CAS:540-59-0 {source="KEGG COMPOUND"} xref: Gmelin:259701 {source="Gmelin"} xref: KEGG:C06791 xref: UM-BBD_compID:c0034 {source="UM-BBD"} is_a: CHEBI:18882 ! 1,2-dichloroethene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KFUSEUYYWQURPO-OWOJBTEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl\\C=C\\Cl" xsd:string [Term] id: CHEBI:29032 name: (R)-pantothenate namespace: chebi_ontology alt_id: CHEBI:11008 alt_id: CHEBI:18700 def: "A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)" RELATED [ChemIDplus] synonym: "(R)-Pantothenate" EXACT [KEGG_COMPOUND] synonym: "(R)-pantothenate" EXACT [UniProt] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "pantothenate" RELATED [ChemIDplus] xref: CAS:20938-62-9 {source="ChemIDplus"} xref: Gmelin:775395 {source="Gmelin"} xref: MetaCyc:PANTOTHENATE xref: PMID:15565250 {source="Europe PMC"} xref: PMID:16042590 {source="Europe PMC"} xref: Reaxys:3907450 {source="Reaxys"} is_a: CHEBI:16454 ! pantothenate is_a: CHEBI:176840 ! vitamin B5 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:46905 ! (R)-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/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHOKWGTUZJEAQD-ZETCQYMHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "218.22708" 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@@H](O)C(=O)NCCC([O-])=O" xsd:string [Term] id: CHEBI:29033 name: iron(2+) namespace: chebi_ontology alt_id: CHEBI:13319 alt_id: CHEBI:13321 alt_id: CHEBI:21129 alt_id: CHEBI:24876 alt_id: CHEBI:34754 alt_id: CHEBI:49599 subset: 3_STAR synonym: "FE (II) ION" RELATED [] synonym: "Fe(2+)" RELATED [] synonym: "Fe(II)" RELATED [] synonym: "Fe2+" RELATED [] synonym: "Ferrous ion" RELATED [] synonym: "iron ion(2+)" RELATED [] synonym: "Iron(2+)" EXACT [] synonym: "iron(2+)" EXACT [] synonym: "iron(2+) ion" EXACT [] synonym: "iron(II) cation" EXACT [] xref: CAS:15438-31-0 xref: Gmelin:6845 xref: KEGG:C14818 xref: PDBeChem:FE2 is_a: CDNO:0000026 ! dietary iron property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWYNVVGOOAEACU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.84500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93384" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe++]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:29034 name: iron(3+) namespace: chebi_ontology alt_id: CHEBI:13320 alt_id: CHEBI:21130 alt_id: CHEBI:24877 alt_id: CHEBI:34755 alt_id: CHEBI:49595 subset: 3_STAR synonym: "FE (III) ION" RELATED [PDBeChem] synonym: "Fe(3+)" RELATED [IUPAC] synonym: "Fe(3+)" RELATED [UniProt] synonym: "Fe(III)" RELATED [KEGG_COMPOUND] synonym: "Fe3+" RELATED [KEGG_COMPOUND] synonym: "Ferric ion" RELATED [KEGG_COMPOUND] synonym: "ferric iron" RELATED [ChEBI] synonym: "Iron(3+)" EXACT [KEGG_COMPOUND] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus] xref: CAS:20074-52-6 {source="ChemIDplus"} xref: Gmelin:15986 {source="Gmelin"} xref: KEGG:C14819 xref: PDBeChem:FE is_a: CHEBI:24875 ! iron cation is_a: CHEBI:27153 ! monoatomic trication 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 "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTLYFUHAOXGGBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.84500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.93329" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe+3]" xsd:string [Term] id: CHEBI:29036 name: copper(2+) namespace: chebi_ontology alt_id: CHEBI:20882 alt_id: CHEBI:23380 alt_id: CHEBI:49550 def: "An ion of copper carrying a double positive charge." [] subset: 3_STAR synonym: "COPPER (II) ION" RELATED [PDBeChem] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" RELATED [ChEBI] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus] synonym: "Cu(2+)" RELATED [UniProt] synonym: "Cu(II)" RELATED [ChEBI] synonym: "Cu2+" RELATED [ChEBI] synonym: "cupric ion" RELATED [ChEBI] xref: CAS:15158-11-9 {source="ChemIDplus"} xref: Gmelin:6855 {source="Gmelin"} xref: PDBeChem:CU xref: PMID:23900424 {source="Europe PMC"} xref: PMID:24168430 {source="Europe PMC"} xref: Reaxys:3587177 {source="Reaxys"} is_a: CDNO:0000023 ! dietary copper is_a: CHEBI:23378 ! copper cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPVYNHNXODAKFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.54600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cu++]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:2904 name: atenolol namespace: chebi_ontology def: "An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent." [] subset: 3_STAR synonym: "1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus] synonym: "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus] synonym: "atenolol" RELATED INN [KEGG_DRUG] synonym: "atenololum" RELATED INN [ChemIDplus] xref: Beilstein:2739235 {source="Beilstein"} xref: CAS:29122-68-7 {source="ChemIDplus"} xref: CAS:29122-68-7 {source="DrugBank"} xref: CAS:29122-68-7 {source="NIST Chemistry WebBook"} xref: CAS:29122-68-7 {source="KEGG DRUG"} xref: Drug_Central:255 {source="DrugCentral"} xref: DrugBank:DB00335 xref: Gmelin:2179742 {source="Gmelin"} xref: HMDB:HMDB0001924 xref: KEGG:D00235 xref: LINCS:LSM-4355 xref: Patent:DE2007751 xref: Patent:US3663607 xref: Patent:US3836671 xref: PMID:23581644 {source="Europe PMC"} xref: PMID:9813739 {source="Europe PMC"} xref: Reaxys:2739235 {source="Reaxys"} xref: VSDB:2965 xref: Wikipedia:Atenolol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35533 ! propanolamine relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:66991 ! sympatholytic 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 "C14H22N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "METKIMKYRPQLGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.33610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.16304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" xsd:string [Term] id: CHEBI:29067 name: carboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:13626 alt_id: CHEBI:13945 alt_id: CHEBI:23026 alt_id: CHEBI:58657 def: "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated." [] subset: 3_STAR synonym: "a carboxylate" RELATED [UniProt] synonym: "carboxylic acid anions" RELATED [ChEBI] synonym: "carboxylic anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:33575 ! carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.00950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:29069 name: phthalic acid namespace: chebi_ontology alt_id: CHEBI:14832 alt_id: CHEBI:26093 alt_id: CHEBI:44902 alt_id: CHEBI:8174 def: "A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions." [] subset: 3_STAR synonym: "1,2-Benzenedicarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "o-benzenedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "ortho-phthalic acid" RELATED [ChEBI] synonym: "PHTHALIC ACID" EXACT [PDBeChem] synonym: "Phthalic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:608199 {source="Beilstein"} xref: CAS:88-99-3 {source="ChemIDplus"} xref: CAS:88-99-3 {source="NIST Chemistry WebBook"} xref: CAS:88-99-3 {source="KEGG COMPOUND"} xref: DrugBank:DB02746 xref: Gmelin:27343 {source="Gmelin"} xref: KEGG:C01606 xref: PDBeChem:PHT xref: PMID:10682108 {source="Europe PMC"} xref: PMID:15016950 {source="Europe PMC"} xref: PMID:16804812 {source="Europe PMC"} xref: PMID:9838120 {source="Europe PMC"} xref: Reaxys:608199 {source="Reaxys"} xref: Wikipedia:Phthalic_acid is_a: CHEBI:26094 ! benzenedicarboxylic acid relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:30800 ! phthalate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6O4" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNGIFLGASWRNHJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.13084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccccc1C(O)=O" xsd:string [Term] id: CHEBI:29073 name: L-ascorbic acid namespace: chebi_ontology alt_id: CHEBI:21240 alt_id: CHEBI:2868 alt_id: CHEBI:40892 alt_id: CHEBI:43473 def: "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate." [] subset: 3_STAR synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "acide ascorbique" RELATED INN [ChemIDplus] synonym: "acido ascorbico" RELATED INN [ChemIDplus] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus] synonym: "acidum ascorbinicum" RELATED [ChemIDplus] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "ASCORBIC ACID" RELATED [PDBeChem] synonym: "Ascorbic acid" RELATED [KEGG_COMPOUND] synonym: "ascorbic acid" RELATED INN [KEGG_DRUG] synonym: "Ascorbicap" RELATED [KEGG_DRUG] synonym: "Ascorbinsaeure" RELATED [ChEBI] synonym: "E 300" RELATED [ChEBI] synonym: "E-300" RELATED [ChEBI] synonym: "E300" RELATED [ChEBI] synonym: "L-(+)-ascorbic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Ascorbate" RELATED [KEGG_COMPOUND] synonym: "L-Ascorbic acid" EXACT [KEGG_COMPOUND] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC] synonym: "Vitamin C" RELATED [KEGG_COMPOUND] xref: Beilstein:84272 {source="Beilstein"} xref: BPDB:2405 xref: CAS:50-81-7 {source="KEGG COMPOUND"} xref: CAS:50-81-7 {source="ChemIDplus"} xref: CAS:50-81-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:4072 {source="DrugCentral"} xref: DrugBank:DB00126 xref: Gmelin:4087 {source="Gmelin"} xref: HMDB:HMDB0000044 xref: KEGG:C00072 xref: KEGG:D00018 xref: KNApSAcK:C00001179 xref: MetaCyc:ASCORBATE xref: PDBeChem:ASC xref: PMID:10799361 {source="Europe PMC"} xref: PMID:12180551 {source="Europe PMC"} xref: PMID:12569111 {source="Europe PMC"} xref: PMID:15917019 {source="Europe PMC"} xref: PMID:15925292 {source="Europe PMC"} xref: PMID:15949874 {source="Europe PMC"} xref: PMID:16425787 {source="Europe PMC"} xref: PMID:16522902 {source="Europe PMC"} xref: PMID:16611389 {source="Europe PMC"} xref: PMID:16725131 {source="Europe PMC"} xref: PMID:17253561 {source="Europe PMC"} xref: PMID:17623524 {source="Europe PMC"} xref: PMID:17636648 {source="Europe PMC"} xref: PMID:18813862 {source="Europe PMC"} xref: PMID:19273781 {source="Europe PMC"} xref: PMID:19580823 {source="Europe PMC"} xref: PMID:19692922 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:3015170 {source="Europe PMC"} xref: PMID:491997 {source="Europe PMC"} xref: PMID:5477017 {source="Europe PMC"} xref: PMID:7711198 {source="Europe PMC"} xref: PMID:8467348 {source="Europe PMC"} xref: PMID:8726814 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:84272 {source="Reaxys"} xref: Wikipedia:Ascorbic_Acid is_a: CHEBI:176783 ! vitamin C is_a: CHEBI:22652 ! ascorbic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:38290 ! L-ascorbate relationship: is_enantiomer_of CHEBI:51384 ! D-ascorbic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIWBSHSKHKDKBQ-JLAZNSOCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.12410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.03209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:29075 name: mononucleotide namespace: chebi_ontology alt_id: CHEBI:14616 alt_id: CHEBI:25404 alt_id: CHEBI:6983 subset: 3_STAR synonym: "Mononucleotide" EXACT [KEGG_COMPOUND] synonym: "mononucleotides" RELATED [ChEBI] xref: KEGG:C02171 is_a: CHEBI:36976 ! nucleotide 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 [Term] id: CHEBI:29101 name: sodium(1+) namespace: chebi_ontology alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "A monoatomic monocation obtained from sodium." [] subset: 3_STAR synonym: "Na(+)" RELATED [UniProt] synonym: "Na(+)" RELATED [IUPAC] synonym: "Na+" RELATED [KEGG_COMPOUND] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC] synonym: "SODIUM ION" RELATED [PDBeChem] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:17341-25-2 {source="ChemIDplus"} xref: CAS:17341-25-2 {source="NIST Chemistry WebBook"} xref: Gmelin:15196 {source="Gmelin"} xref: KEGG:C01330 xref: PDBeChem:NA is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37246 ! elemental sodium is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:23357 ! cofactor 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 "Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FKNQFGJONOIPTF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "22.98922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+]" xsd:string [Term] id: CHEBI:29103 name: potassium(1+) namespace: chebi_ontology alt_id: CHEBI:26219 alt_id: CHEBI:49685 alt_id: CHEBI:8345 def: "A monoatomic monocation obtained from potassium." [] subset: 3_STAR synonym: "K(+)" RELATED [UniProt] synonym: "K(+)" RELATED [IUPAC] synonym: "K+" RELATED [KEGG_COMPOUND] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC] synonym: "POTASSIUM ION" RELATED [PDBeChem] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:24203-36-9 {source="NIST Chemistry WebBook"} xref: Gmelin:15203 {source="Gmelin"} xref: KEGG:C00238 xref: KEGG:D08403 xref: PDBeChem:K is_a: CDNO:0000019 ! dietary potassium is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37247 ! elemental potassium is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:23357 ! cofactor 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 "K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/K/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NPYPAHLBTDXSSS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.96316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:29108 name: calcium(2+) namespace: chebi_ontology alt_id: CHEBI:22988 alt_id: CHEBI:3308 alt_id: CHEBI:48760 subset: 3_STAR synonym: "Ca(2+)" RELATED [IUPAC] synonym: "Ca(2+)" RELATED [UniProt] synonym: "Ca2+" RELATED [KEGG_COMPOUND] synonym: "CALCIUM ION" RELATED [PDBeChem] synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "calcium, doubly charged positive ion" RELATED [NIST_Chemistry_WebBook] xref: CAS:14127-61-8 {source="ChemIDplus"} xref: CAS:14127-61-8 {source="NIST Chemistry WebBook"} xref: Gmelin:6850 {source="Gmelin"} xref: KEGG:C00076 xref: PDBeChem:CA is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:39123 ! calcium cation is_a: CHEBI:60240 ! divalent metal cation relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BHPQYMZQTOCNFJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.07800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96149" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++]" xsd:string [Term] id: CHEBI:2911 name: atorvastatin calcium trihydrate namespace: chebi_ontology def: "A hydrate that is the trihydrate form of atorvastatin calcium." [] subset: 3_STAR synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate" EXACT IUPAC_NAME [IUPAC] synonym: "Cardyl" RELATED BRAND_NAME [DrugBank] synonym: "Sortis" RELATED BRAND_NAME [DrugBank] synonym: "Torvast" RELATED BRAND_NAME [DrugBank] synonym: "Totalip" RELATED BRAND_NAME [DrugBank] xref: CAS:344423-98-9 {source="KEGG DRUG"} xref: DrugBank:DB01076 xref: KEGG:D00887 xref: KEGG:D02258 xref: Reaxys:14390286 {source="Reaxys"} is_a: CHEBI:35505 ! hydrate is_a: CHEBI:87635 ! statin (synthetic) relationship: has_part CHEBI:50686 ! atorvastatin calcium 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 "(C33H34FN2O5)2.3H2O.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C66H74CaF2N4O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHZPNDRIDUBNMH-NIJVSVLQSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1209.38773" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1208.48464" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" xsd:string [Term] id: CHEBI:29133 name: dextrorphan namespace: chebi_ontology subset: 3_STAR synonym: "(+)-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus] synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol" EXACT IUPAC_NAME [IUPAC] synonym: "d-3-hydroxy-N-methylmorphinan" RELATED [ChemIDplus] synonym: "dextrorphan" RELATED INN [ChemIDplus] synonym: "dextrorphane" RELATED INN [ChemIDplus] synonym: "dextrorphanum" RELATED INN [ChemIDplus] xref: Beilstein:88093 {source="Beilstein"} xref: CAS:125-73-5 {source="ChemIDplus"} xref: LINCS:LSM-36603 is_a: CHEBI:25418 ! morphinane alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H23NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JAQUASYNZVUNQP-PVAVHDDUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.37066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.17796" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" xsd:string [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) namespace: chebi_ontology subset: 3_STAR synonym: "[HO2](-)" RELATED [ChEBI] synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC] synonym: "HO2(-)" RELATED [IUPAC] synonym: "HOO anion" RELATED [NIST_Chemistry_WebBook] synonym: "HOO(-)" RELATED [ChEBI] synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenperoxide(1-)" EXACT [IUPAC] xref: CAS:14691-59-9 {source="ChemIDplus"} xref: CAS:14691-59-9 {source="NIST Chemistry WebBook"} xref: Gmelin:507 {source="Gmelin"} is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_base_of CHEBI:16240 ! hydrogen peroxide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O2/c1-2/h1-2H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHAJPDPJQMAIIY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.00674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.99820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[O-]" xsd:string [Term] id: CHEBI:29195 name: cyanate namespace: chebi_ontology alt_id: CHEBI:14037 alt_id: CHEBI:23419 subset: 3_STAR synonym: "[C(N)O](-)" RELATED [IUPAC] synonym: "Cyanat" RELATED [ChEBI] synonym: "cyanate" EXACT [UniProt] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC] synonym: "cyanate ion" RELATED [ChemIDplus] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "OCN(-)" RELATED [IUPAC] synonym: "Zyanat" RELATED [ChEBI] xref: CAS:661-20-1 {source="UM-BBD"} xref: CAS:71000-82-3 {source="KEGG COMPOUND"} xref: CAS:71000-82-3 {source="ChemIDplus"} xref: FooDB:FDB022835 xref: HMDB:HMDB0002078 xref: KEGG:C01417 xref: MetaCyc:CPD-69 xref: PMID:8323034 {source="Europe PMC"} xref: UM-BBD_compID:c0568 {source="UM-BBD"} is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28024 ! cyanic acid relationship: is_conjugate_base_of CHEBI:29202 ! isocyanic acid 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/inchi "InChI=1S/CHNO/c2-1-3/h3H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLJMAIOERFSOGZ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.01684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.99854" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C#N" xsd:string [Term] id: CHEBI:29200 name: thiocyanic acid namespace: chebi_ontology alt_id: CHEBI:26956 alt_id: CHEBI:9550 def: "A hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom." [] subset: 3_STAR synonym: "[C(N)(SH)]" RELATED [IUPAC] synonym: "[CN(SH)]" RELATED [IUPAC] synonym: "HS-C#N" RELATED [ChEBI] synonym: "HSCN" RELATED [IUPAC] synonym: "N#C-SH" RELATED [ChEBI] synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "Thiocyanic acid" EXACT [KEGG_COMPOUND] synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:463-56-9 {source="ChemIDplus"} xref: CAS:463-56-9 {source="KEGG COMPOUND"} xref: Gmelin:25178 {source="Gmelin"} xref: KEGG:C01755 xref: PDBeChem:SCN is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:18022 ! thiocyanate relationship: is_tautomer_of CHEBI:24928 ! isothiocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNS/c2-1-3/h3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMZDMBWJUHKJPS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.09000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.98297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "SC#N" xsd:string [Term] id: CHEBI:29202 name: isocyanic acid namespace: chebi_ontology def: "A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology." [] subset: 3_STAR synonym: "[C(NH)O]" RELATED [IUPAC] synonym: "carbimide" RELATED [ChEBI] synonym: "HN=C=O" RELATED [NIST_Chemistry_WebBook] synonym: "HNCO" RELATED [IUPAC] synonym: "hydrogen isocyanate" RELATED [NIST_Chemistry_WebBook] synonym: "ICA" RELATED [ChEBI] synonym: "isocyanate" RELATED [UniProt] synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC] synonym: "isocyansaeure" RELATED [ChEBI] synonym: "isozyansaeure" RELATED [ChEBI] synonym: "methenamide" RELATED [ChEBI] synonym: "oxidoazanediidocarbon" RELATED [IUPAC] xref: Beilstein:1616281 {source="Beilstein"} xref: CAS:75-13-8 {source="ChemIDplus"} xref: CAS:75-13-8 {source="NIST Chemistry WebBook"} xref: Gmelin:840 {source="Gmelin"} xref: PMID:19494520 {source="Europe PMC"} xref: PMID:26124058 {source="Europe PMC"} xref: PMID:26760716 {source="Europe PMC"} xref: PMID:977566 {source="Europe PMC"} xref: Reaxys:1616281 {source="Reaxys"} is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:28024 ! cyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHNO/c2-1-3/h2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OWIKHYCFFJSOEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.02478" 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" xsd:string [Term] id: CHEBI:29213 name: sulfinic acid namespace: chebi_ontology subset: 3_STAR synonym: "[SHO(OH)]" RELATED [IUPAC] synonym: "HSHO2" RELATED [IUPAC] synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:404610 {source="Gmelin"} is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:9341 ! sulfinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUUPQKDIAURBJP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "66.08068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "65.97755" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S(O)=O" xsd:string [Term] id: CHEBI:29214 name: sulfonic acid namespace: chebi_ontology subset: 3_STAR synonym: "[SHO2(OH)]" RELATED [IUPAC] synonym: "acide sulfonique" RELATED [ChEBI] synonym: "HSHO3" RELATED [IUPAC] synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfonsaeure" RELATED [ChEBI] synonym: "sulphonic acid" RELATED [ChEBI] xref: Gmelin:1404640 {source="Gmelin"} is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33543 ! sulfonate relationship: is_tautomer_of CHEBI:48854 ! sulfurous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDHFUVZGWQCTTF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "82.08008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.97247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S(O)(=O)=O" xsd:string [Term] id: CHEBI:29221 name: perchloric acid namespace: chebi_ontology subset: 3_STAR synonym: "[ClO3(OH)]" RELATED [IUPAC] synonym: "HClO4" RELATED [IUPAC] synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC] synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC] synonym: "Perchlorsaeure" RELATED [ChEBI] synonym: "Ueberchlorsaeure" RELATED [ChEBI] xref: CAS:7601-90-3 {source="NIST Chemistry WebBook"} xref: CAS:7601-90-3 {source="ChemIDplus"} xref: Gmelin:2137 {source="Gmelin"} is_a: CHEBI:33426 ! chlorine oxoacid relationship: is_conjugate_acid_of CHEBI:49706 ! perchlorate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClHO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLTRZXGMWDSKGL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.45824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.95634" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OCl(=O)(=O)=O" xsd:string [Term] id: CHEBI:29222 name: hypochlorite namespace: chebi_ontology subset: 3_STAR synonym: "[ClO](-)" RELATED [IUPAC] synonym: "ClO(-)" RELATED [IUPAC] synonym: "Hypochlorit" RELATED [ChEBI] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14380-61-1 {source="ChemIDplus"} xref: Gmelin:682 {source="Gmelin"} xref: Wikipedia:Hypochlorite is_a: CHEBI:17996 ! chloride is_a: CHEBI:33437 ! chlorine oxoanion is_a: CHEBI:37750 ! chlorine oxide relationship: is_conjugate_base_of CHEBI:24757 ! hypochlorous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClO/c1-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQYVRQLZKVEZGA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "51.45210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "50.96432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]Cl" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:29223 name: bromate namespace: chebi_ontology subset: 3_STAR synonym: "[BrO3](-)" RELATED [ChEBI] synonym: "BrO3(-)" RELATED [IUPAC] synonym: "Bromat" RELATED [ChEBI] synonym: "bromate" EXACT [IUPAC] synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:15541-45-4 {source="ChemIDplus"} xref: Gmelin:1888 {source="Gmelin"} is_a: CHEBI:33444 ! bromine oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:49382 ! bromic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SXDBWCPKPHAZSM-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.90220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90363" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]Br(=O)=O" xsd:string [Term] id: CHEBI:29228 name: hydrogen fluoride namespace: chebi_ontology def: "A diatomic molecule containing covalently bonded hydrogen and fluorine atoms." [] subset: 3_STAR synonym: "[HF]" RELATED [IUPAC] synonym: "fluorane" EXACT IUPAC_NAME [IUPAC] synonym: "Fluoride" RELATED [KEGG_COMPOUND] synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "fluorure d'hydrogene" RELATED [ChEBI] synonym: "Fluorwasserstoff" RELATED [ChEBI] synonym: "HF" RELATED [IUPAC] synonym: "hydrofluoric acid" RELATED [ChemIDplus] synonym: "Hydrogen fluoride" EXACT [KEGG_COMPOUND] synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenfluorid" RELATED [ChEBI] xref: CAS:7664-39-3 {source="NIST Chemistry WebBook"} xref: CAS:7664-39-3 {source="ChemIDplus"} xref: CAS:7664-39-3 {source="KEGG COMPOUND"} xref: Drug_Central:4499 {source="DrugCentral"} xref: Gmelin:166 {source="Gmelin"} xref: KEGG:C16487 is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:17051 ! fluoride relationship: is_conjugate_base_of CHEBI:50314 ! fluoronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRHYYFGTRYWZRS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "20.00634" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "20.00623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "F[H]" xsd:string [Term] id: CHEBI:29242 name: arsenite(1-) namespace: chebi_ontology def: "An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid." [] subset: 3_STAR synonym: "[AsO(OH)2](-)" RELATED [IUPAC] synonym: "arsenite" RELATED [UniProt] synonym: "dihydrogen arsenite" RELATED [IUPAC] synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2AsO3(-)" RELATED [ChEBI] is_a: CHEBI:22633 ! arsenite ion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29243 ! arsenite(2-) relationship: is_conjugate_base_of CHEBI:49900 ! arsenous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AQLMHYSWFMLWBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.93568" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.92254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[As](O)[O-]" xsd:string [Term] id: CHEBI:29243 name: arsenite(2-) namespace: chebi_ontology def: "An arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid." [] subset: 3_STAR synonym: "[AsO2(OH)](2-)" RELATED [IUPAC] synonym: "HAsO3(2-)" RELATED [ChEBI] synonym: "hydrogen arsenite" RELATED [IUPAC] synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22633 ! arsenite ion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29866 ! arsenite(3-) relationship: is_conjugate_base_of CHEBI:29242 ! arsenite(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsHO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsHO3/c2-1(3)4/h2H/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RJFGWSIMCQVVJS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.92774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.91526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[As]([O-])[O-]" xsd:string [Term] id: CHEBI:29256 name: thiol namespace: chebi_ontology alt_id: CHEBI:13443 alt_id: CHEBI:13696 alt_id: CHEBI:17366 alt_id: CHEBI:26969 alt_id: CHEBI:8766 alt_id: CHEBI:9556 def: "An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety." [] subset: 3_STAR synonym: "a thiol" RELATED [UniProt] synonym: "Mercaptan" RELATED [KEGG_COMPOUND] synonym: "mercaptans" RELATED [ChEBI] synonym: "Merkaptan" RELATED [ChEBI] synonym: "RSH" RELATED [IUPAC] synonym: "Thiol" EXACT [KEGG_COMPOUND] synonym: "thiols" EXACT IUPAC_NAME [IUPAC] synonym: "thiols" RELATED [ChEBI] xref: KEGG:C00145 xref: Wikipedia:Thiol is_a: CHEBI:33261 ! organosulfur compound relationship: has_part CHEBI:29917 ! thiol group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.07300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.97990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S[*]" xsd:string [Term] id: CHEBI:29258 name: dihydrogenphosphite namespace: chebi_ontology def: "A monovalent inorganic anion obtained by deprotonation of phosphorous acid." [] subset: 3_STAR synonym: "[PO(OH)2] (-)" RELATED [IUPAC] synonym: "dihydrogen phosphite" RELATED [ChEBI] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2PO3(-)" RELATED [IUPAC] xref: Gmelin:558293 {source="Gmelin"} is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29259 ! hydrogenphosphite relationship: is_conjugate_base_of CHEBI:36361 ! phosphorous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BLBIZNCSZLTDPW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.98784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.97470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP([O-])O[H]" xsd:string [Term] id: CHEBI:29259 name: hydrogenphosphite namespace: chebi_ontology def: "A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid." [] subset: 3_STAR synonym: "[PO2(OH)](2-)" RELATED [IUPAC] synonym: "HPO3(2-)" RELATED [IUPAC] synonym: "hydrogen phosphite" RELATED [IUPAC] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:323302 {source="Gmelin"} is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_acid_of CHEBI:45064 ! phosphite(3-) relationship: is_conjugate_base_of CHEBI:29258 ! dihydrogenphosphite 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/HO3P/c1-4(2)3/h1H/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GBHRVZIGDIUCJB-UHFFFAOYSA-N" 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]OP([O-])[O-]" xsd:string [Term] id: CHEBI:29277 name: dinitride(2-) namespace: chebi_ontology subset: 3_STAR synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC] synonym: "dinitride(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "N2(2-)" RELATED [IUPAC] xref: Gmelin:1565041 {source="Gmelin"} is_a: CHEBI:33266 ! diatomic nitrogen relationship: is_conjugate_base_of CHEBI:30103 ! diazenide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N2/c1-2/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZZJUZUZJRQHLZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00725" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N-]=[N-]" xsd:string [Term] id: CHEBI:29278 name: dinitride(4-) namespace: chebi_ontology subset: 3_STAR synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC] synonym: "dinitride(4-)" EXACT IUPAC_NAME [IUPAC] synonym: "N2(4-)" RELATED [IUPAC] is_a: CHEBI:33266 ! diatomic nitrogen relationship: is_conjugate_base_of CHEBI:30104 ! diazanetriide property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N2/c1-2/q-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UXMOGIXOTMNDOH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N--][N--]" xsd:string [Term] id: CHEBI:29281 name: alkyl sulfate namespace: chebi_ontology alt_id: CHEBI:13810 alt_id: CHEBI:22325 alt_id: CHEBI:2583 subset: 3_STAR synonym: "alkyl sulfates" RELATED [ChEBI] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester relationship: is_conjugate_acid_of CHEBI:83414 ! alkyl sulfate(1-) [Term] id: CHEBI:29287 name: gold atom namespace: chebi_ontology subset: 3_STAR synonym: "79Au" RELATED [IUPAC] synonym: "Au" RELATED [IUPAC] synonym: "aurum" RELATED [IUPAC] synonym: "Gold" RELATED [ChEBI] synonym: "gold" EXACT IUPAC_NAME [IUPAC] synonym: "gold" RELATED [ChEBI] synonym: "or" RELATED [ChEBI] synonym: "oro" RELATED [ChEBI] xref: CAS:7440-57-5 {source="ChemIDplus"} xref: WebElements:Au is_a: CHEBI:33366 ! copper group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Au" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Au" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCHJSUWPFVWCPO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.96655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.96657" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Au]" xsd:string [Term] id: CHEBI:29290 name: thionyl chloride namespace: chebi_ontology def: "A sulfinyl halide in which both of the halide atoms are chorines." [] subset: 3_STAR synonym: "[SCl2O]" RELATED [IUPAC] synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "SOCl2" RELATED [IUPAC] synonym: "Sulfinyl chloride" RELATED [ChemIDplus] synonym: "Sulfinyl dichloride" RELATED [NIST_Chemistry_WebBook] synonym: "Sulfur chloride oxide" RELATED [ChemIDplus] synonym: "sulfur dichloride oxide" RELATED [IUPAC] synonym: "Sulfur oxychloride" RELATED [ChemIDplus] synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfurous oxychloride" RELATED [ChemIDplus] synonym: "thionyl dichloride" RELATED [IUPAC] xref: Beilstein:1209273 {source="Beilstein"} xref: CAS:7719-09-7 {source="NIST Chemistry WebBook"} xref: CAS:7719-09-7 {source="ChemIDplus"} xref: PMID:18052293 {source="Europe PMC"} xref: PMID:26388384 {source="Europe PMC"} xref: Wikipedia:Thionyl_chloride is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:50096 ! sulfinyl halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl2OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl2OS/c1-4(2)3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYSNRJHAOHDILO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.97080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.90469" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClS(Cl)=O" xsd:string [Term] id: CHEBI:29308 name: oxalonitrile namespace: chebi_ontology def: "A dinitrile that is ethane substituted by two cyano groups." [] subset: 3_STAR synonym: "(CN)2" RELATED [ChEBI] synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC] synonym: "C2N2" RELATED [IUPAC] synonym: "carbon nitride" RELATED [ChemIDplus] synonym: "cyanogen" RELATED [NIST_Chemistry_WebBook] synonym: "dicyan" RELATED [NIST_Chemistry_WebBook] synonym: "dicyanogen" RELATED [NIST_Chemistry_WebBook] synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC] synonym: "glycolonitrile" RELATED [ChEBI] synonym: "NCCN" RELATED [IUPAC] synonym: "oxalic nitrile" RELATED [NIST_Chemistry_WebBook] synonym: "oxalonitrile" EXACT [IUPAC] xref: Beilstein:1732464 {source="Beilstein"} xref: CAS:460-19-5 {source="ChemIDplus"} xref: CAS:460-19-5 {source="NIST Chemistry WebBook"} xref: Gmelin:1090 {source="Gmelin"} xref: PMID:24632070 {source="Europe PMC"} xref: Reaxys:1732464 {source="Reaxys"} xref: Wikipedia:Oxalonitrile is_a: CHEBI:36867 ! pseudohalogen is_a: CHEBI:51308 ! dinitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2N2/c3-1-2-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JMANVNJQNLATNU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "52.03488" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "52.00615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#CC#N" xsd:string [Term] id: CHEBI:29317 name: selanide namespace: chebi_ontology subset: 3_STAR synonym: "HSe(-)" RELATED [IUPAC] synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenselenide" RELATED [UniProt] synonym: "selanide" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:773467 {source="Gmelin"} is_a: CHEBI:36903 ! selenium hydride relationship: is_conjugate_base_of CHEBI:16503 ! selane property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HSe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2Se/h1H2/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPVXKVOXSXTJOY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.96794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.92490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Se-][H]" xsd:string [Term] id: CHEBI:29321 name: sodium nitroprusside namespace: chebi_ontology def: "An organic sodium salt that is the disodium salt of nitroprusside." [] subset: 3_STAR synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC] synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14402-89-2 {source="ChemIDplus"} xref: PMID:25425768 {source="Europe PMC"} is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:7596 ! nitroprusside relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50566 ! nitric oxide donor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5FeN6Na2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPWUWQVZUNFZQM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "261.91788" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.92783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" xsd:string [Term] id: CHEBI:29337 name: azanide namespace: chebi_ontology subset: 3_STAR synonym: "amide" EXACT IUPAC_NAME [IUPAC] synonym: "azanide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "NH2(-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29340 ! hydridonitrate(2-) relationship: is_conjugate_base_of CHEBI:16134 ! ammonia property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2N/h1H2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYGWNUKOUCZBND-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.02262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.01927" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][N-][H]" xsd:string [Term] id: CHEBI:29340 name: hydridonitrate(2-) namespace: chebi_ontology def: "A divalent inorganic anion resulting from the removal of two protons from ammonia." [] subset: 3_STAR synonym: "azanediide" EXACT IUPAC_NAME [IUPAC] synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "imide" RELATED [IUPAC] synonym: "NH(2-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:29337 ! azanide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HN/h1H/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DZQYTNGKSBCIOE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.01468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.01200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N--][H]" xsd:string [Term] id: CHEBI:29347 name: monocarboxylic acid amide namespace: chebi_ontology alt_id: CHEBI:13211 alt_id: CHEBI:22207 alt_id: CHEBI:25383 alt_id: CHEBI:6977 def: "A carboxamide derived from a monocarboxylic acid." [] subset: 3_STAR synonym: "monocarboxylic acid amides" 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 "42.01680" 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:29348 name: fatty amide namespace: chebi_ontology alt_id: CHEBI:13247 alt_id: CHEBI:22310 alt_id: CHEBI:22330 alt_id: CHEBI:2572 alt_id: CHEBI:35749 alt_id: CHEBI:38838 def: "A monocarboxylic acid amide derived from a fatty acid." [] subset: 3_STAR synonym: "Aliphatic amide" RELATED [KEGG_COMPOUND] synonym: "fatty amide" EXACT [ChEBI] synonym: "fatty amides" RELATED [LIPID_MAPS] xref: KEGG:C02244 xref: LIPID_MAPS_class:LMFA08 {source="LIPID MAPS"} is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:61697 ! fatty acid derivative 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 [Term] id: CHEBI:29360 name: methanediide namespace: chebi_ontology subset: 3_STAR synonym: "[CH2](2-)" RELATED [ChEBI] synonym: "CH2(2-)" RELATED [IUPAC] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5915711 {source="Beilstein"} xref: Gmelin:322698 {source="Gmelin"} is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_base_of CHEBI:29438 ! methanide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2/h1H2/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PZPOWPOFQLSNJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.02658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.01675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C--][H]" xsd:string [Term] id: CHEBI:29365 name: phosgene namespace: chebi_ontology def: "An acyl chloride obtained by substitution of both hydrogens of formaldehyde by chlorine." [] subset: 3_STAR synonym: "Carbon dichloride oxide" RELATED [ChemIDplus] synonym: "Carbon dichloride oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Carbon oxychloride" RELATED [ChemIDplus] synonym: "Carbone (oxychlorure de)" RELATED [ChemIDplus] synonym: "Carbonic acid dichloride" RELATED [ChemIDplus] synonym: "Carbonic chloride" RELATED [ChemIDplus] synonym: "Carbonic dichloride" RELATED [ChemIDplus] synonym: "Carbonyl chloride" RELATED [ChemIDplus] synonym: "Carbonyl dichloride" RELATED [ChemIDplus] synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "Carbonylchlorid" RELATED [ChemIDplus] synonym: "Chloroformyl chloride" RELATED [ChemIDplus] synonym: "COCl2" RELATED [IUPAC] synonym: "Dichloroformaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Fosgeen" RELATED [ChemIDplus] synonym: "Fosgen" RELATED [ChemIDplus] synonym: "Phosgen" RELATED [ChemIDplus] synonym: "phosgene" EXACT IUPAC_NAME [IUPAC] xref: CAS:75-44-5 {source="ChemIDplus"} xref: CAS:75-44-5 {source="NIST Chemistry WebBook"} xref: PMID:21031186 {source="Europe PMC"} xref: PMID:21222562 {source="Europe PMC"} xref: PMID:21293301 {source="Europe PMC"} xref: PMID:21309662 {source="Europe PMC"} xref: Reaxys:1098367 {source="Reaxys"} is_a: CHEBI:36687 ! acyl chloride relationship: has_functional_parent CHEBI:16842 ! formaldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CCl2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CCl2O/c2-1(3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGYAWVDWMABLBF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.91550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.93262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)=O" xsd:string [Term] id: CHEBI:29369 name: peroxy group namespace: chebi_ontology subset: 3_STAR synonym: "-OO-" RELATED [IUPAC] synonym: "peroxy" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group 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/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:29377 name: sodium carbonate comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, anticaking agent, raising agent. xref: Codex:\:500(i) xref: Europe:\:500 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3247 is_a: CHEBI:38700 ! organic sodium salt is_a: CHEBI:46721 ! carbonate salt is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "sodium carbonate" 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:29389 name: silane namespace: chebi_ontology def: "The simplest silane, consisting of a single silicon atom carrying four hydrogens." [] subset: 3_STAR synonym: "[SiH4]" RELATED [MolBase] synonym: "monosilane" RELATED [NIST_Chemistry_WebBook] synonym: "SiH4" RELATED [IUPAC] synonym: "silane" EXACT IUPAC_NAME [IUPAC] synonym: "Silicane" RELATED [ChemIDplus] synonym: "Silicon hydride" RELATED [NIST_Chemistry_WebBook] synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC] xref: CAS:7803-62-5 {source="ChemIDplus"} xref: CAS:7803-62-5 {source="NIST Chemistry WebBook"} xref: Gmelin:273 {source="Gmelin"} xref: MolBase:1651 xref: PMID:21405634 {source="Europe PMC"} xref: Reaxys:4173736 {source="Reaxys"} xref: Wikipedia:Silane is_a: CHEBI:37172 ! silanes is_a: CHEBI:37176 ! mononuclear parent hydride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4Si/h1H4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BLRPTPMANUNPDV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.11726" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.00823" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Si]([H])([H])[H]" xsd:string [Term] id: CHEBI:29390 name: silicon carbide namespace: chebi_ontology subset: 3_STAR synonym: "[SiC]" RELATED [IUPAC] synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC] synonym: "carborundum" RELATED [NIST_Chemistry_WebBook] synonym: "SiC" RELATED [IUPAC] synonym: "Siliciumcarbid" RELATED [ChEBI] synonym: "silicon carbide" EXACT [IUPAC] synonym: "silicon monocarbide" RELATED [NIST_Chemistry_WebBook] synonym: "silicon(IV) carbide" RELATED [NIST_Chemistry_WebBook] synonym: "Siliziumkarbid" RELATED [ChEBI] xref: CAS:409-21-2 {source="ChemIDplus"} xref: CAS:409-21-2 {source="NIST Chemistry WebBook"} xref: Gmelin:13642 {source="Gmelin"} is_a: CHEBI:25713 ! organosilicon compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CSi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CSi/c1-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HBMJWWWQQXIZIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.09620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.97693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#[Si+]" xsd:string [Term] id: CHEBI:29412 name: oxonium namespace: chebi_ontology subset: 3_STAR synonym: "[OH3](+)" RELATED [MolBase] synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "H3O(+)" RELATED [IUPAC] synonym: "Hydronium cation" RELATED [NIST_Chemistry_WebBook] synonym: "Hydronium ion" RELATED [ChemIDplus] synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC] synonym: "oxonium" EXACT IUPAC_NAME [IUPAC] synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC] xref: CAS:13968-08-6 "NIST Chemistry WebBook" xref: CAS:13968-08-6 {source="ChemIDplus"} xref: CAS:13968-08-6 {source="NIST Chemistry WebBook"} xref: Gmelin:141 "Gmelin" xref: Gmelin:141 {source="Gmelin"} xref: MolBase:1646 is_a: CHEBI:33693 ! oxygen hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_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 "H3O" 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-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "19.02322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "19.01784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][O+]([H])[H]" xsd:string [Term] id: CHEBI:29415 name: dioxidochlorine(.) namespace: chebi_ontology subset: 3_STAR synonym: "(OClO)(.)" RELATED [ChEBI] synonym: "[ClO2](.)" RELATED [ChEBI] synonym: "chlorine dioxide" RELATED [NIST_Chemistry_WebBook] synonym: "Chlorine peroxide" RELATED [KEGG_COMPOUND] synonym: "dioxido-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC] synonym: "dioxidochlorine(.)" EXACT IUPAC_NAME [IUPAC] synonym: "O2Cl(.)" RELATED [ChEBI] xref: CAS:10049-04-4 {source="NIST Chemistry WebBook"} xref: CAS:10049-04-4 {source="KEGG COMPOUND"} xref: Gmelin:1265 {source="Gmelin"} xref: KEGG:C18368 is_a: CHEBI:52357 ! chlorine dioxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClO2/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSVXSBDYLRYLIG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.45200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "66.95868" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Cl]=O" xsd:string [Term] id: CHEBI:29438 name: methanide namespace: chebi_ontology subset: 3_STAR synonym: "[CH3](-)" RELATED [ChEBI] synonym: "CH3(-)" RELATED [IUPAC] synonym: "lambda(2)-methanuide" RELATED [IUPAC] synonym: "methanide" EXACT IUPAC_NAME [IUPAC] synonym: "methyl anion" RELATED [IUPAC] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1813938 {source="Beilstein"} xref: CAS:15194-58-8 {source="NIST Chemistry WebBook"} xref: Gmelin:259263 {source="Gmelin"} is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_acid_of CHEBI:29360 ! methanediide relationship: is_conjugate_base_of CHEBI:16183 ! methane property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3/h1H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LGRLWUINFJPLSH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.03452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.02402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C-]([H])[H]" xsd:string [Term] id: CHEBI:29449 name: hydrogen azide namespace: chebi_ontology subset: 3_STAR synonym: "[NNNH]" RELATED [IUPAC] synonym: "hydrazoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen azide" EXACT [IUPAC] synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "N3H" RELATED [IUPAC] synonym: "triazoic acid" RELATED [NIST_Chemistry_WebBook] xref: CAS:7782-79-8 {source="NIST Chemistry WebBook"} xref: CAS:7782-79-8 {source="ChemIDplus"} xref: Gmelin:773 {source="Gmelin"} is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:40910 ! azide anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HN3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HN3/c1-3-2/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JUINSXZKUKVTMD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.02816" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.01705" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N=[N+]=[N-]" xsd:string [Term] id: CHEBI:2953 name: azinphos-methyl namespace: chebi_ontology def: "A member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3." [] subset: 3_STAR synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" RELATED [ChemIDplus] synonym: "Azinphos methyl" RELATED [KEGG_COMPOUND] synonym: "Azinphosmethyl" RELATED [ChemIDplus] synonym: "Guthion" RELATED [ChemIDplus] synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" RELATED [ChemIDplus] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" RELATED [IUPAC] synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" RELATED [ChemIDplus] xref: Beilstein:280476 {source="Beilstein"} xref: CAS:86-50-0 {source="NIST Chemistry WebBook"} xref: CAS:86-50-0 {source="ChemIDplus"} xref: CAS:86-50-0 {source="KEGG COMPOUND"} xref: KEGG:C11018 xref: LINCS:LSM-20980 xref: PMID:17097717 {source="Europe PMC"} xref: PMID:24177216 {source="Europe PMC"} xref: PPDB:51 xref: Reaxys:280476 {source="Reaxys"} xref: Wikipedia:Azinphos-methyl is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:51361 ! benzotriazines relationship: has_parent_hydride CHEBI:38586 ! 1,2,3-benzotriazine relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N3O3PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CJJOSEISRRTUQB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "317.32646" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "317.00577" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)SCn1nnc2ccccc2c1=O" xsd:string [Term] id: CHEBI:29534 name: avermectin B1a namespace: chebi_ontology subset: 3_STAR synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "abamectin component B1a" RELATED [ChemIDplus] synonym: "Avermectin B1a" EXACT [KEGG_COMPOUND] xref: Beilstein:3645625 {source="Beilstein"} xref: BPDB:8 xref: CAS:65195-55-3 {source="KEGG COMPOUND"} xref: CAS:65195-55-3 {source="ChemIDplus"} xref: KEGG:C11983 xref: LIPID_MAPS_instance:LMPK04000024 {source="LIPID MAPS"} xref: MetaCyc:CPD-12963 xref: VSDB:8 is_a: CHEBI:50344 ! avermectin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H72O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRZXIRBKKLTSOM-XPNPUAGNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "873.07690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "872.49221" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C" xsd:string [Term] id: CHEBI:29537 name: avermectin B1b namespace: chebi_ontology subset: 3_STAR synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" RELATED [IUPAC] synonym: "abamectin component B1b" RELATED [ChemIDplus] synonym: "Avermectin B1b" EXACT [KEGG_COMPOUND] xref: Beilstein:8399072 {source="Beilstein"} xref: CAS:65195-56-4 {source="KEGG COMPOUND"} xref: CAS:65195-56-4 {source="ChemIDplus"} xref: KEGG:C11967 xref: LIPID_MAPS_instance:LMPK04000020 {source="LIPID MAPS"} xref: MetaCyc:CPD-12964 is_a: CHEBI:50344 ! avermectin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H70O14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFUKERYTFURFGA-PVVXTEPVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "859.05030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "858.47656" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O" xsd:string [Term] id: CHEBI:2955 name: azithromycin namespace: chebi_ontology alt_id: CHEBI:46596 def: "A macrolide antibiotic useful for the treatment of bacterial infections." [] subset: 3_STAR synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one" RELATED [ChemIDplus] synonym: "Azenil" RELATED BRAND_NAME [DrugBank] synonym: "Azifast" RELATED BRAND_NAME [ChEBI] synonym: "Azigram" RELATED BRAND_NAME [ChEBI] synonym: "Azimakrol" RELATED BRAND_NAME [ChEBI] synonym: "azithromycine" RELATED INN [ChemIDplus] synonym: "azithromycinum" RELATED INN [ChemIDplus] synonym: "azitromicina" RELATED INN [WHO_MedNet] synonym: "Azitromin" RELATED BRAND_NAME [ChEBI] synonym: "Hemomycin" RELATED BRAND_NAME [DrugBank] synonym: "Zithromax" RELATED BRAND_NAME [DrugBank] synonym: "Zmax" RELATED BRAND_NAME [DrugBank] xref: Beilstein:5387583 {source="Beilstein"} xref: CAS:83905-01-5 {source="ChemIDplus"} xref: Drug_Central:276 {source="DrugCentral"} xref: DrugBank:DB00207 xref: HMDB:HMDB0014352 xref: KEGG:C06838 xref: KEGG:D07486 xref: LINCS:LSM-5821 xref: Patent:BE892357 xref: Patent:US4517359 xref: PDBeChem:ZIT xref: PMID:15143799 {source="Europe PMC"} xref: PMID:18253999 {source="Europe PMC"} xref: Reaxys:5387583 {source="Reaxys"} xref: Reaxys:8820027 {source="Reaxys"} xref: Wikipedia:Azithromycin is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug 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 "C38H72N2O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MQTOSJVFKKJCRP-BICOPXKESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "748.98450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "748.50853" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:2962 name: kresoxim-methyl namespace: chebi_ontology def: "A carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops." [] subset: 3_STAR synonym: "BAS 490 F" RELATED [KEGG_COMPOUND] synonym: "methyl (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl (alphaE)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetate" RELATED [NIST_Chemistry_WebBook] synonym: "Methyl (E)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetate" RELATED [ChemIDplus] synonym: "methyl (E)-methoxyimino[alpha-(o-tolyloxy)-o-tolyl]acetate" RELATED [Alan_Wood's_Pesticides] xref: CAS:143390-89-0 {source="KEGG COMPOUND"} xref: CAS:143390-89-0 {source="ChemIDplus"} xref: CAS:143390-89-0 {source="NIST Chemistry WebBook"} xref: KEGG:C11017 xref: Pesticides:kresoxim-methyl {source="Alan Wood's Pesticides"} xref: PMID:23197469 {source="Europe PMC"} xref: PMID:23277369 {source="Europe PMC"} xref: PMID:23452212 {source="Europe PMC"} xref: PMID:24061350 {source="Europe PMC"} xref: PMID:24210350 {source="Europe PMC"} xref: PMID:24611510 {source="Europe PMC"} xref: PMID:24936710 {source="Europe PMC"} xref: PMID:24997920 {source="Europe PMC"} xref: PPDB:414 xref: Reaxys:8330581 {source="Reaxys"} is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36816 ! oxime O-ether is_a: CHEBI:86488 ! methoxyiminoacetate strobilurin antifungal agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor relationship: has_role CHEBI:78298 ! environmental 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 "C18H19NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOTBXTZVPHCKPN-HTXNQAPBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "313.34780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.13141" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO\\N=C(\\C(=O)OC)c1ccccc1COc1ccccc1C" xsd:string [Term] id: CHEBI:29678 name: sodium arsenite namespace: chebi_ontology def: "An inoganic sodium salt with formula with formula NaAsO2." [] subset: 3_STAR synonym: "(NaAsO2)n" RELATED [ChEBI] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI] synonym: "NaAsO2" RELATED [ChEBI] synonym: "Sodium arsenite" EXACT [KEGG_COMPOUND] synonym: "Sodium dioxoarsenate" RELATED [KEGG_COMPOUND] synonym: "sodium meta-arsenite" RELATED [ChEBI] synonym: "sodium metaarsenite" RELATED [ChemIDplus] xref: CAS:7784-46-5 {source="KEGG COMPOUND"} xref: CAS:7784-46-5 {source="ChemIDplus"} xref: KEGG:C11906 xref: MetaCyc:CPD0-1496 xref: PMID:17070520 {source="Europe PMC"} xref: PMID:19131511 {source="Europe PMC"} xref: PMID:20423156 {source="Europe PMC"} xref: PMID:20598115 {source="Europe PMC"} xref: PMID:23194016 {source="Europe PMC"} xref: PMID:23694735 {source="Europe PMC"} xref: PMID:24004876 {source="Europe PMC"} xref: PMID:24100277 {source="Europe PMC"} xref: PMID:24519527 {source="Europe PMC"} xref: PMID:9580875 {source="Europe PMC"} xref: PMID:9649501 {source="Europe PMC"} xref: PPDB:2877 xref: Reaxys:14201303 {source="Reaxys"} xref: Reaxys:16472677 {source="Reaxys"} xref: Wikipedia:Sodium_arsenite is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:50903 ! carcinogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsNaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PTLRDCMBXHILCL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.91020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.90119" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-][As]=O" xsd:string [Term] id: CHEBI:29699 name: tunicamycin namespace: chebi_ontology def: "A mixture of antiviral nucleoside antibiotics produced by Streptomyces lysosuperificus. It contains at least 10 homologues comprising uracil, N-acetylglucosamine, an 11-carbon aminodialdose called tunicamine, and a fatty acid linked to the amino group of the tunicamine. The homologues vary in the composition of the fatty acid moiety." [] subset: 3_STAR synonym: "Tunicamycin" EXACT [KEGG_COMPOUND] xref: CAS:11089-65-9 {source="ChemIDplus"} xref: CAS:11089-65-9 {source="KEGG COMPOUND"} xref: KEGG:C12063 xref: PMID:11478581 {source="Europe PMC"} xref: PMID:11514096 {source="Europe PMC"} xref: PMID:11732194 {source="Europe PMC"} xref: PMID:11798249 {source="Europe PMC"} xref: PMID:12093793 {source="Europe PMC"} xref: PMID:12106388 {source="Europe PMC"} xref: PMID:12136966 {source="Europe PMC"} xref: PMID:12232600 {source="Europe PMC"} xref: PMID:12232799 {source="Europe PMC"} xref: PMID:12515321 {source="Europe PMC"} xref: PMID:160437 {source="Europe PMC"} xref: PMID:1624425 {source="Europe PMC"} xref: PMID:3018444 {source="Europe PMC"} xref: PMID:315774 {source="Europe PMC"} xref: PMID:34700340 {source="Europe PMC"} xref: PMID:34979291 {source="Europe PMC"} xref: PMID:35233582 {source="Europe PMC"} xref: PMID:35370192 {source="Europe PMC"} xref: PMID:4624615 {source="Europe PMC"} xref: PMID:4630978 {source="Europe PMC"} xref: PMID:5103138 {source="Europe PMC"} xref: PMID:5103535 {source="Europe PMC"} xref: PMID:5168706 {source="Europe PMC"} xref: PMID:6153524 {source="Europe PMC"} xref: PMID:6813319 {source="Europe PMC"} xref: PMID:6975776 {source="Europe PMC"} xref: PMID:6992777 {source="Europe PMC"} xref: PMID:701277 {source="Europe PMC"} xref: PMID:7142115 {source="Europe PMC"} xref: PMID:7144800 {source="Europe PMC"} xref: PMID:7766032 {source="Europe PMC"} xref: Wikipedia:Tunicamycin is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:64228 ! tunicamycin A0 relationship: has_part CHEBI:64245 ! tunicamycin A1 relationship: has_part CHEBI:64246 ! tunicamycin A2 relationship: has_part CHEBI:64248 ! tunicamycin B1 relationship: has_part CHEBI:64250 ! tunicamycin B2 relationship: has_part CHEBI:64255 ! tunicamycin B3 relationship: has_part CHEBI:64256 ! tunicamycin C1 relationship: has_part CHEBI:64257 ! tunicamycin C2 relationship: has_part CHEBI:64271 ! tunicamycin D1 relationship: has_part CHEBI:64272 ! tunicamycin D2 relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:64237 ! EC 2.7.8.15 (UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H38N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "650.587" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "650.22828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](OC2O[C@H]([*]O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC([*])=O)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:29700 name: tylactone namespace: chebi_ontology alt_id: CHEBI:76805 def: "A 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone." [] subset: 3_STAR synonym: "(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyloxacyclohexadeca-11,13-diene-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "20-Deoxo-12,13-desepoxy-12,13-dehydrorosaranolide" RELATED [ChemIDplus] synonym: "20-deoxo-23-deoxytylonolide" RELATED [ChemIDplus] synonym: "20-Dsdr" RELATED [ChemIDplus] synonym: "Protylonolide" RELATED [KEGG_COMPOUND] synonym: "Tylactone" EXACT [KEGG_COMPOUND] synonym: "tylactone" EXACT [UniProt] xref: CAS:74758-60-4 {source="ChemIDplus"} xref: CAS:74758-60-4 {source="KEGG COMPOUND"} xref: KEGG:C12000 xref: MetaCyc:CPD-15948 {source="SUBMITTER"} xref: PMID:3733529 {source="Europe PMC"} xref: PMID:6511663 {source="Europe PMC"} xref: PMID:6735923 {source="Europe PMC"} xref: PMID:6833128 {source="Europe PMC"} xref: PMID:7118724 {source="Europe PMC"} xref: Reaxys:5765520 {source="Reaxys"} is_a: CHEBI:23824 ! diol is_a: CHEBI:25106 ! macrolide is_a: CHEBI:51689 ! enone relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H38O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YJSXTLYNFBFHAT-HJOMEYPASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "394.54480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "394.27192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O" xsd:string [Term] id: CHEBI:29749 name: ferulate namespace: chebi_ontology alt_id: CHEBI:11848 alt_id: CHEBI:14259 alt_id: CHEBI:24029 def: "A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid." [] subset: 3_STAR synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-ferulate" RELATED [UniProt] synonym: "3-methoxy-4-hydroxy-trans-cinnamate" RELATED [ChEBI] xref: MetaCyc:FERULIC-ACID is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17620 ! ferulic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9O4" 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)/p-1/b5-3+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSEBMYQBYZTDHS-HWKANZROSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "193.17606" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.05063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(\\C=C\\C([O-])=O)ccc1O" xsd:string [Term] id: CHEBI:29754 name: arsonate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "[AsHO3](2-)" RELATED [IUPAC] synonym: "arsonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydridotrioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:64448 ! arsonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HAsO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUSBFZWLPXDYIC-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.92774" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.91526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As]([O-])([O-])=O" xsd:string [Term] id: CHEBI:29755 name: arsanide namespace: chebi_ontology subset: 3_STAR synonym: "[AsH2](-)" RELATED [IUPAC] synonym: "arsanide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:217243 {source="Gmelin"} is_a: CHEBI:35822 ! arsenic hydride relationship: is_conjugate_base_of CHEBI:47217 ! arsane property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH2/h1H2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRQOYSLXOZXEBV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.93748" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.93779" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As-][H]" xsd:string [Term] id: CHEBI:29785 name: nitro group namespace: chebi_ontology subset: 3_STAR synonym: "-NO2" RELATED [IUPAC] synonym: "nitro" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.00550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[N+](=O)[O-]" xsd:string [Term] id: CHEBI:29792 name: hydroperoxy group namespace: chebi_ontology subset: 3_STAR synonym: "-OOH" RELATED [IUPAC] synonym: "dioxidanyl" EXACT IUPAC_NAME [IUPAC] synonym: "hydroperoxy" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.00674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O(O[H])*" xsd:string [Term] id: CHEBI:29793 name: hydridodioxygen(1+) namespace: chebi_ontology subset: 3_STAR synonym: "[HO2](+)" RELATED [ChEBI] synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC] synonym: "HO2(+)" RELATED [IUPAC] synonym: "HOO(+)" RELATED [ChEBI] synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:508 {source="Gmelin"} is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_acid_of CHEBI:15379 ! dioxygen property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2/c1-2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYMOFIZGZYHOMD-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.00674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.99711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][O+]=O" xsd:string [Term] id: CHEBI:29805 name: glycolate namespace: chebi_ontology alt_id: CHEBI:14348 alt_id: CHEBI:24388 def: "A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated." [] subset: 3_STAR synonym: "glycolate" EXACT [UniProt] synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC] xref: CAS:666-14-8 {source="Reaxys"} xref: DrugBank:DB03085 xref: KEGG:C00160 xref: MetaCyc:GLYCOLLATE xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22093610 {source="Europe PMC"} xref: PMID:22207577 {source="Europe PMC"} xref: PMID:22268146 {source="Europe PMC"} xref: PMID:22327578 {source="Europe PMC"} xref: PMID:22394389 {source="Europe PMC"} xref: PMID:22446032 {source="Europe PMC"} xref: Reaxys:3903689 {source="Reaxys"} xref: UM-BBD_compID:c0008 {source="UM-BBD"} is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:17497 ! glycolic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEMRFAOFKBGASW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.04342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.00877" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC([O-])=O" xsd:string [Term] id: CHEBI:29822 name: sulfinyl group namespace: chebi_ontology subset: 3_STAR synonym: ">SO" RELATED [IUPAC] synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC] synonym: "sulfinyl" EXACT IUPAC_NAME [IUPAC] synonym: "thionyl" RELATED [IUPAC] is_a: CHEBI:33246 ! inorganic group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "48.06540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.96699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=S(*)*" xsd:string [Term] id: CHEBI:29840 name: arsinic acid namespace: chebi_ontology subset: 3_STAR synonym: "[AsH2O(OH)]" RELATED [IUPAC] synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "dihydridohydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC] synonym: "HAsH2O2" RELATED [IUPAC] is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:29846 ! arsinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3AsO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VJWWIRSVNSXUAC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "109.94422" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.93490" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[As]([H])([H])=O" xsd:string [Term] id: CHEBI:29846 name: arsinate namespace: chebi_ontology subset: 3_STAR synonym: "[AsH2(O)2](-)" RELATED [ChEBI] synonym: "arsinate" EXACT [IUPAC] synonym: "AsH2O2(-)" RELATED [IUPAC] synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_base_of CHEBI:29840 ! arsinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VJWWIRSVNSXUAC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.93628" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.92762" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As]([H])([O-])=O" xsd:string [Term] id: CHEBI:29850 name: arsonic acid namespace: chebi_ontology subset: 3_STAR synonym: "[AsHO(OH)2]" RELATED [IUPAC] synonym: "arsonic acid" EXACT [IUPAC] synonym: "H2AsHO3" RELATED [IUPAC] synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:2037439 {source="Gmelin"} is_a: CHEBI:50955 ! arsonic acids relationship: is_conjugate_acid_of CHEBI:64448 ! arsonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUSBFZWLPXDYIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "125.94362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.92981" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As](O)(O)=O" xsd:string [Term] id: CHEBI:29852 name: methylarsonic acid namespace: chebi_ontology alt_id: CHEBI:25221 alt_id: CHEBI:6865 subset: 3_STAR synonym: "MAA" RELATED [KEGG_COMPOUND] synonym: "MeAsO(OH)2" RELATED [IUPAC] synonym: "methanearsonic acid" RELATED [ChemIDplus] synonym: "Methylarsonic acid" EXACT [KEGG_COMPOUND] synonym: "methylarsonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "monomethylarsonic acid" RELATED [ChemIDplus] xref: Beilstein:1739373 {source="ChemIDplus"} xref: CAS:124-58-3 {source="KEGG COMPOUND"} xref: CAS:124-58-3 {source="ChemIDplus"} xref: Gmelin:1316748 {source="Gmelin"} xref: KEGG:C07294 xref: PPDB:1575 is_a: CHEBI:22638 ! organoarsonic acid is_a: CHEBI:50955 ! arsonic acids is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:33409 ! methylarsonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5AsO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYPPRTNMGCREIM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "139.97020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "139.94546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As](O)(O)=O" xsd:string [Term] id: CHEBI:29864 name: mannitol namespace: chebi_ontology alt_id: CHEBI:14574 alt_id: CHEBI:25163 def: "A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants." [] comment: LanguaL term definition: Food additive; technological purpose(s): anticaking agent, bulking agent, humectant, stabilizer, sweetener. subset: 3_STAR synonym: "mannitol" EXACT [] xref: Codex:\:421 xref: Europe:\:421 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3148 xref: PMID:24269997 xref: PMID:24323504 xref: PMID:24374122 xref: PMID:24861101 xref: Wikipedia:Mannitol is_a: CHEBI:24583 ! hexitol is_a: FOODON:03412972 ! food additive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07904" xsd:string property_value: IAO:0000118 "mannitol" 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:29865 name: benzo[a]pyrene namespace: chebi_ontology alt_id: CHEBI:22716 alt_id: CHEBI:3045 def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings." [] subset: 3_STAR synonym: "(B(a)P)" RELATED [ChEBI] synonym: "3,4-Benzopyrene" RELATED [NIST_Chemistry_WebBook] synonym: "3,4-Benzpyrene" RELATED [NIST_Chemistry_WebBook] synonym: "3,4-BP" RELATED [NIST_Chemistry_WebBook] synonym: "Benzo(a)pyrene" RELATED [ChemIDplus] synonym: "Benzo[a]pyrene" EXACT [KEGG_COMPOUND] synonym: "benzo[def]chrysene" RELATED [ChEBI] synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC] synonym: "Benzpyrene" RELATED [KEGG_COMPOUND] synonym: "BP" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1911333 {source="Beilstein"} xref: CAS:50-32-8 {source="ChemIDplus"} xref: CAS:50-32-8 {source="NIST Chemistry WebBook"} xref: CAS:50-32-8 {source="KEGG COMPOUND"} xref: Gmelin:262573 {source="Gmelin"} xref: KEGG:C07535 xref: LINCS:LSM-2198 xref: PMID:11932001 {source="Europe PMC"} xref: PMID:16256111 {source="Europe PMC"} xref: PMID:16381670 {source="Europe PMC"} xref: PMID:1844333 {source="Europe PMC"} xref: PMID:26530167 {source="Europe PMC"} xref: PMID:26703252 {source="Europe PMC"} xref: PMID:7561049 {source="Europe PMC"} xref: PMID:7721048 {source="Europe PMC"} xref: Reaxys:1911333 {source="Reaxys"} xref: Wikipedia:Benzo(a)pyrene is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene 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 "C20H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FMMWHPNWAFZXNH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.30928" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34" xsd:string [Term] id: CHEBI:29866 name: arsenite(3-) namespace: chebi_ontology alt_id: CHEBI:13857 alt_id: CHEBI:2846 def: "An arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid." [] subset: 3_STAR synonym: "[AsO3](3-)" RELATED [IUPAC] synonym: "ARSENITE" RELATED [PDBeChem] synonym: "Arsenite" RELATED [KEGG_COMPOUND] synonym: "arsenite" EXACT IUPAC_NAME [IUPAC] synonym: "arsorite" EXACT IUPAC_NAME [IUPAC] synonym: "AsO3(3-)" RELATED [IUPAC] synonym: "trioxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoarsenate(III)" EXACT IUPAC_NAME [IUPAC] xref: CAS:15502-74-6 {source="ChemIDplus"} xref: CAS:15502-74-6 {source="KEGG COMPOUND"} xref: Gmelin:25868 {source="Gmelin"} xref: KEGG:C06697 xref: PDBeChem:AST is_a: CHEBI:22633 ! arsenite ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:29243 ! arsenite(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsO3/c2-1(3)4/q-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OWTFKEBRIAXSMO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.91980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.90798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][As]([O-])[O-]" xsd:string [Term] id: CHEBI:29888 name: diphosphoric acid namespace: chebi_ontology alt_id: CHEBI:45067 alt_id: CHEBI:8683 def: "An acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid." [] subset: 3_STAR synonym: "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena" EXACT IUPAC_NAME [IUPAC] synonym: "[(HO)2P(O)OP(O)(OH)2]" RELATED [IUPAC] synonym: "acide diphosphorique" RELATED [ChEBI] synonym: "Diphosphoric acid" EXACT [KEGG_COMPOUND] synonym: "diphosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "Diphosphorsaeure" RELATED [ChEBI] synonym: "H4P2O7" RELATED [IUPAC] synonym: "mu-oxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC] synonym: "PYROPHOSPHATE" RELATED [PDBeChem] synonym: "Pyrophosphate" RELATED [KEGG_COMPOUND] synonym: "Pyrophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "Pyrophosphorsaeure" RELATED [ChEBI] xref: CAS:2466-09-3 {source="KEGG COMPOUND"} xref: CAS:2466-09-3 {source="ChemIDplus"} xref: CAS:2466-09-3 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04160 xref: ECMDB:ECMDB04142 xref: Gmelin:82619 {source="Gmelin"} xref: KEGG:C00013 xref: KNApSAcK:C00019561 xref: PDBeChem:PPV xref: PMID:6291941 {source="Europe PMC"} xref: Reaxys:3942075 {source="Reaxys"} is_a: CHEBI:33457 ! phosphorus oxoacid is_a: CHEBI:37786 ! acyclic phosphorus acid anhydride relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:33017 ! diphosphate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "177.97508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "177.94323" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OP(O)(O)=O" xsd:string [Term] id: CHEBI:29917 name: thiol group namespace: chebi_ontology alt_id: CHEBI:26821 alt_id: CHEBI:29916 subset: 3_STAR synonym: "-SH" RELATED [IUPAC] synonym: "HS-" RELATED [IUPAC] synonym: "mercapto group" RELATED [ChEBI] synonym: "Mercaptogruppe" RELATED [ChEBI] synonym: "Merkaptogruppe" RELATED [ChEBI] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC] synonym: "sulfhydryl group" RELATED [ChEBI] synonym: "Sulfhydrylgruppe" RELATED [ChEBI] synonym: "sulphydryl group" RELATED [ChEBI] synonym: "thiol" EXACT IUPAC_NAME [IUPAC] synonym: "thiol group" EXACT [UniProt] synonym: "Thiolgruppe" RELATED [ChEBI] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:16136 ! hydrogen sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.97990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*S[H]" xsd:string [Term] id: CHEBI:29919 name: hydrosulfide namespace: chebi_ontology subset: 3_STAR synonym: "HS anion" RELATED [NIST_Chemistry_WebBook] synonym: "HS(-)" RELATED [IUPAC] synonym: "hydrogen sulfide" RELATED [UniProt] synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfide" EXACT [IUPAC] synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC] xref: CAS:15035-72-0 {source="ChemIDplus"} xref: CAS:15035-72-0 {source="NIST Chemistry WebBook"} xref: Gmelin:24766 {source="Gmelin"} is_a: CHEBI:33535 ! sulfur hydride relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:15138 ! sulfide(2-) relationship: is_conjugate_base_of CHEBI:16136 ! hydrogen sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2S/h1H2/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSOTUBLDIXVET-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.07394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.98044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S-][H]" xsd:string [Term] id: CHEBI:29922 name: sulfo group namespace: chebi_ontology subset: 3_STAR synonym: "-S(O)2(OH)" RELATED [IUPAC] synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC] synonym: "sulfo" EXACT IUPAC_NAME [IUPAC] synonym: "SULFO GROUP" EXACT [PDBeChem] xref: PDBeChem:SFO is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29214 ! sulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96464" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S(=O)(O)(*)=O" xsd:string [Term] id: CHEBI:29938 name: phosphanide namespace: chebi_ontology subset: 3_STAR synonym: "[PH2](-)" RELATED [ChEBI] synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "PH2(-)" RELATED [IUPAC] synonym: "phosphanide" EXACT IUPAC_NAME [IUPAC] synonym: "phosphino anion" RELATED [NIST_Chemistry_WebBook] xref: Gmelin:284 {source="Gmelin"} is_a: CHEBI:35879 ! phosphorus hydride relationship: is_conjugate_base_of CHEBI:30278 ! phosphane property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2P/h1H2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZWFHNVJSWEXLH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.98964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.98996" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][P-][H]" xsd:string [Term] id: CHEBI:29985 name: L-glutamate(1-) namespace: chebi_ontology alt_id: CHEBI:13107 alt_id: CHEBI:21301 def: "An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group" [] subset: 3_STAR synonym: "(2S)-2-ammoniopentanedioate" RELATED [IUPAC] synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC] synonym: "L-glutamate" RELATED [ChEBI] synonym: "L-glutamate" RELATED [UniProt] synonym: "L-glutamate(1-)" EXACT [JCBN] synonym: "L-glutamic acid monoanion" RELATED [JCBN] synonym: "L-glutamic acid, ion(1-)" RELATED [ChemIDplus] xref: CAS:11070-68-1 {source="ChemIDplus"} xref: Gmelin:936654 {source="Gmelin"} xref: MetaCyc:GLT is_a: CHEBI:14321 ! glutamate(1-) is_a: CHEBI:62031 ! polar amino acid zwitterion relationship: has_role CHEBI:24319 ! EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29988 ! L-glutamate(2-) relationship: is_conjugate_base_of CHEBI:16015 ! L-glutamic acid relationship: is_enantiomer_of CHEBI:29986 ! D-glutamate(1-) 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/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-VKHMYHEASA-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@@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:29986 name: D-glutamate(1-) namespace: chebi_ontology alt_id: CHEBI:12979 alt_id: CHEBI:21022 def: "An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group" [] subset: 3_STAR synonym: "(2R)-2-ammoniopentanedioate" RELATED [IUPAC] synonym: "D-glutamate" RELATED [UniProt] synonym: "D-glutamate(1-)" EXACT [JCBN] synonym: "D-glutamic acid monoanion" RELATED [JCBN] synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8319427 {source="Beilstein"} xref: MetaCyc:D-GLT is_a: CHEBI:14321 ! glutamate(1-) relationship: is_conjugate_acid_of CHEBI:29989 ! D-glutamate(2-) relationship: is_conjugate_base_of CHEBI:15966 ! D-glutamic acid relationship: is_enantiomer_of CHEBI:29985 ! L-glutamate(1-) 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/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-GSVOUGTGSA-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@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:29987 name: glutamate(2-) namespace: chebi_ontology def: "A dicarboxylic acid dianion that is the conjugate base of glutamate(1-)." [] subset: 3_STAR synonym: "2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "glutamate" EXACT IUPAC_NAME [IUPAC] synonym: "glutamate(2-)" EXACT [JCBN] synonym: "glutamic acid dianion" RELATED [JCBN] xref: Beilstein:4134100 {source="Beilstein"} xref: Gmelin:327903 {source="Gmelin"} xref: Reaxys:4134100 {source="Reaxys"} is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:14321 ! glutamate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO4" 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-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.11342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.03860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:29988 name: L-glutamate(2-) namespace: chebi_ontology def: "An L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid." [] subset: 3_STAR synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "L-glutamate" EXACT IUPAC_NAME [IUPAC] synonym: "L-glutamate(2-)" EXACT [JCBN] synonym: "L-glutamic acid dianion" RELATED [JCBN] xref: Gmelin:327905 {source="Gmelin"} is_a: CHEBI:29987 ! glutamate(2-) is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: is_conjugate_base_of CHEBI:29985 ! L-glutamate(1-) relationship: is_enantiomer_of CHEBI:29989 ! D-glutamate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO4" 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-2/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-VKHMYHEASA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.11342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.03860" 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:29989 name: D-glutamate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "(2R)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "D-glutamate" EXACT IUPAC_NAME [IUPAC] synonym: "D-glutamate(2-)" EXACT [JCBN] synonym: "D-glutamic acid dianion" RELATED [JCBN] xref: Beilstein:8143000 {source="Beilstein"} xref: Gmelin:327904 {source="Gmelin"} is_a: CHEBI:29987 ! glutamate(2-) relationship: is_conjugate_base_of CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:29988 ! L-glutamate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO4" 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-2/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHUUTDBJXJRKMK-GSVOUGTGSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.11342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.03860" 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:30045 name: divanadium pentaoxide namespace: chebi_ontology subset: 3_STAR synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC] synonym: "V2O5" RELATED [IUPAC] synonym: "vanadium(V) oxide" RELATED [IUPAC] xref: CAS:1314-62-1 {source="KEGG COMPOUND"} xref: CAS:1314-62-1 {source="NIST Chemistry WebBook"} xref: Gmelin:82259 {source="Gmelin"} xref: KEGG:C19308 is_a: CHEBI:35174 ! vanadium oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O5V2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/5O.2V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GNTDGMZSJNCJKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.88000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.86249" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[V](=O)O[V](=O)=O" xsd:string [Term] id: CHEBI:30049 name: teichoic acid namespace: chebi_ontology alt_id: CHEBI:26866 alt_id: CHEBI:9431 def: "Bacterial polysaccharide derivatives of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes." [] subset: 3_STAR synonym: "TAs" RELATED [ChEBI] synonym: "teichoic acids" RELATED [ChEBI] xref: KEGG:C06707 xref: PMID:18327271 {source="Europe PMC"} xref: PMID:19229300 {source="Europe PMC"} xref: PMID:19899094 {source="Europe PMC"} xref: Wikipedia:Teichoic_acid is_a: CHEBI:65212 ! polysaccharide derivative [Term] id: CHEBI:30065 name: thioglycolic acid namespace: chebi_ontology alt_id: CHEBI:26967 alt_id: CHEBI:9554 subset: 3_STAR synonym: "2-mercaptoacetic acid" RELATED [ChemIDplus] synonym: "2-thioglycolic acid" RELATED [ChemIDplus] synonym: "alpha-mercaptoacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Mercaptoacetic acid" RELATED [KEGG_COMPOUND] synonym: "Mercaptoessigsaeure" RELATED [ChEBI] synonym: "Mercaptoethanoic acid" RELATED [KEGG_COMPOUND] synonym: "Merkaptoessigsaeure" RELATED [ChEBI] synonym: "SULFANYLACETIC ACID" RELATED [PDBeChem] synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Thioglycolic acid" EXACT [KEGG_COMPOUND] synonym: "Thioglykolsaeure" RELATED [ChEBI] xref: Beilstein:506166 {source="Beilstein"} xref: CAS:68-11-1 {source="NIST Chemistry WebBook"} xref: CAS:68-11-1 {source="ChemIDplus"} xref: CAS:68-11-1 {source="KEGG COMPOUND"} xref: Gmelin:101048 {source="Gmelin"} xref: KEGG:C02086 xref: PDBeChem:MCR is_a: CHEBI:33576 ! sulfur-containing carboxylic acid relationship: is_conjugate_acid_of CHEBI:30066 ! thioglycolate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWERGRDVMFNCDR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.11796" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "91.99320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CS" xsd:string [Term] id: CHEBI:30066 name: thioglycolate(1-) namespace: chebi_ontology alt_id: CHEBI:15236 alt_id: CHEBI:26966 subset: 3_STAR synonym: "mercaptoacetate" RELATED [ChEBI] synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "thioglycolate" RELATED [UniProt] synonym: "thioglycollate" RELATED [ChEBI] xref: Beilstein:3903690 {source="Beilstein"} xref: Gmelin:324390 {source="Gmelin"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:29805 ! glycolate relationship: is_conjugate_acid_of CHEBI:47869 ! thioglycolate(2-) relationship: is_conjugate_base_of CHEBI:30065 ! thioglycolic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWERGRDVMFNCDR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "91.11002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.98592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CS" xsd:string [Term] id: CHEBI:30087 name: guanidinium namespace: chebi_ontology subset: 3_STAR synonym: "[C(NH2)3](+)" RELATED [ChEBI] synonym: "diaminomethaniminium" RELATED [IUPAC] synonym: "guanidine" RELATED [UniProt] synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1902006 {source="Beilstein"} xref: Gmelin:239627 {source="Gmelin"} is_a: CHEBI:60251 ! guanidinium ion relationship: is_conjugate_acid_of CHEBI:42820 ! guanidine relationship: is_conjugate_acid_of CHEBI:616459 ! carbamimidoylazanium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH6N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZRALSGWEFCBTJO-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.07856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.05562" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=[NH2+]" xsd:string [Term] id: CHEBI:30089 name: acetate namespace: chebi_ontology alt_id: CHEBI:13704 alt_id: CHEBI:22165 alt_id: CHEBI:40480 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid." [] subset: 3_STAR synonym: "acetate" EXACT [UniProt] synonym: "acetate" EXACT IUPAC_NAME [IUPAC] synonym: "ACETATE ION" RELATED [PDBeChem] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Azetat" RELATED [ChEBI] synonym: "CH3-COO(-)" RELATED [IUPAC] synonym: "Ethanoat" RELATED [ChEBI] synonym: "ethanoate" RELATED [ChEBI] synonym: "MeCO2 anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1901470 {source="Beilstein"} xref: CAS:71-50-1 {source="ChemIDplus"} xref: CAS:71-50-1 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03166 xref: Gmelin:1379 {source="Gmelin"} xref: KEGG:C00033 xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22211106 {source="Europe PMC"} xref: PMID:22371380 {source="Europe PMC"} xref: Reaxys:1901470 {source="Reaxys"} xref: UM-BBD_compID:c0050 {source="UM-BBD"} xref: Wikipedia:Acetate 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:15366 ! acetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTBSBXVTEAMEQO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.04402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC([O-])=O" xsd:string [Term] id: CHEBI:30095 name: hydrazinide namespace: chebi_ontology subset: 3_STAR synonym: "diazanide" EXACT IUPAC_NAME [IUPAC] synonym: "H2NNH(-)" RELATED [IUPAC] synonym: "hydrazinide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30100 ! hydrazine-1,2-diide relationship: is_conjugate_acid_of CHEBI:30101 ! hydrazine-1,1-diide relationship: is_conjugate_base_of CHEBI:15571 ! hydrazine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3N2/c1-2/h1H,2H2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPXMKIXDFWLRAA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.03730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.03017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[NH-]" xsd:string [Term] id: CHEBI:30096 name: diazene namespace: chebi_ontology subset: 3_STAR synonym: "diazene" EXACT IUPAC_NAME [IUPAC] synonym: "Diimide" RELATED [NIST_Chemistry_WebBook] synonym: "HN=NH" RELATED [IUPAC] xref: CAS:3618-05-1 {source="NIST Chemistry WebBook"} xref: CAS:3618-05-1 {source="ChemIDplus"} xref: KEGG:C05360 is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30103 ! diazenide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2N2/c1-2/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RAABOESOVLLHRU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.02180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N=N" xsd:string [Term] id: CHEBI:30100 name: hydrazine-1,2-diide namespace: chebi_ontology subset: 3_STAR synonym: "[HNNH](2-)" RELATED [ChEBI] synonym: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC] synonym: "HNNH(2-)" RELATED [IUPAC] synonym: "hydrazine-1,2-diide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30104 ! diazanetriide relationship: is_conjugate_base_of CHEBI:30095 ! hydrazinide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2N2/c1-2/h1-2H/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHLWSQSGFMSSAR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.02290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH-][NH-]" xsd:string [Term] id: CHEBI:30101 name: hydrazine-1,1-diide namespace: chebi_ontology subset: 3_STAR synonym: "[NNH2](2-)" RELATED [ChEBI] synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC] synonym: "H2NN(2-)" RELATED [IUPAC] synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:30104 ! diazanetriide relationship: is_conjugate_base_of CHEBI:30095 ! hydrazinide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2N2/c1-2/h1H2/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWVSCDAZIIBQAE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.02936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.02290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]N([H])[N--]" xsd:string [Term] id: CHEBI:30103 name: diazenide namespace: chebi_ontology subset: 3_STAR synonym: "diazenide" EXACT IUPAC_NAME [IUPAC] synonym: "N=NH(-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:29277 ! dinitride(2-) relationship: is_conjugate_base_of CHEBI:30096 ! diazene property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HN2/c1-2/h1H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSCXGOPPNHTWEF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.02142" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.01452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N=[N-]" xsd:string [Term] id: CHEBI:30104 name: diazanetriide namespace: chebi_ontology subset: 3_STAR synonym: "diazanetriide" EXACT IUPAC_NAME [IUPAC] synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC] synonym: "NNH(3-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:29278 ! dinitride(4-) relationship: is_conjugate_base_of CHEBI:30100 ! hydrazine-1,2-diide relationship: is_conjugate_base_of CHEBI:30101 ! hydrazine-1,1-diide property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HN2/c1-2/h1H/q-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKUIGRIXKYUMMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.02142" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.01562" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][N-][N--]" xsd:string [Term] id: CHEBI:30105 name: diazo group namespace: chebi_ontology subset: 3_STAR synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC] synonym: "=N(+)=N(-)" RELATED [IUPAC] synonym: "=N2" RELATED [IUPAC] synonym: "diazo" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30096 ! diazene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N-]=[N+]=*" xsd:string [Term] id: CHEBI:30106 name: azo group namespace: chebi_ontology subset: 3_STAR synonym: "-N=N-" RELATED [IUPAC] synonym: "azo" RELATED [IUPAC] synonym: "diazene-1,2-diyl" RELATED [IUPAC] synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:30096 ! diazene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.01348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(=N/*)\\*" xsd:string [Term] id: CHEBI:30123 name: trifluorochlorine namespace: chebi_ontology subset: 3_STAR synonym: "[ClF3]" RELATED [ChEBI] synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC] synonym: "chlorotrifluoride" RELATED [NIST_Chemistry_WebBook] synonym: "ClF3" RELATED [ChEBI] synonym: "trifluoridochlorine" EXACT IUPAC_NAME [IUPAC] synonym: "trifluoro-lambda(3)-chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "trifluorure de chlore" RELATED [ChemIDplus] xref: CAS:7790-91-2 {source="ChemIDplus"} xref: CAS:7790-91-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1439 {source="Gmelin"} is_a: CHEBI:37765 ! halohalide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClF3/c2-1(3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JOHWNGGYGAVMGU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.44791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "91.96406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FCl(F)F" xsd:string [Term] id: CHEBI:30145 name: lithium atom namespace: chebi_ontology subset: 3_STAR synonym: "3Li" RELATED [IUPAC] synonym: "Li" RELATED [IUPAC] synonym: "Lithium" RELATED [ChEBI] synonym: "lithium" EXACT IUPAC_NAME [IUPAC] synonym: "lithium" RELATED [ChEBI] synonym: "litio" RELATED [ChEBI] xref: CAS:7439-93-2 {source="NIST Chemistry WebBook"} xref: WebElements:Li is_a: CHEBI:22314 ! alkali metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Li" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Li" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHXSMMKQMYFTQS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "6.94100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "7.01600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li]" xsd:string [Term] id: CHEBI:3015 name: benomyl namespace: chebi_ontology def: "A member of the class of benzimidazoles that is the methyl ester of [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamic acid. A foliar fungicide used to control a wide range of Ascomycetes and Fungi Imperfecti in a wide range of crops." [] subset: 3_STAR synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" RELATED [ChemIDplus] synonym: "1-(Butylcarbamoyl)-2-benzimidazolecarbamic acid, methyl ester" RELATED [ChemIDplus] synonym: "1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol" RELATED [ChemIDplus] synonym: "Benlate" RELATED [KEGG_COMPOUND] synonym: "Benomyl" EXACT [KEGG_COMPOUND] synonym: "Methyl 1-(butylamino)carbonyl-1H-benzimidazol-2-ylcarbamate" RELATED [HMDB] synonym: "Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate" RELATED [HMDB] synonym: "methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl N-(1-butylcarbamoyl-2-benzimidazole)carbamate" RELATED [HMDB] xref: Beilstein:825455 {source="Beilstein"} xref: CAS:17804-35-2 {source="ChemIDplus"} xref: CAS:17804-35-2 {source="NIST Chemistry WebBook"} xref: CAS:17804-35-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031767 xref: KEGG:C10896 xref: Pesticides:benomyl {source="Alan Wood's Pesticides"} xref: PMID:15813220 {source="Europe PMC"} xref: PMID:16903866 {source="Europe PMC"} xref: PMID:19049291 {source="Europe PMC"} xref: PMID:24693254 {source="Europe PMC"} xref: PMID:24782104 {source="Europe PMC"} xref: PMID:25045800 {source="Europe PMC"} xref: PMID:25104429 {source="Europe PMC"} xref: PMID:25145128 {source="Europe PMC"} xref: PPDB:66 xref: Reaxys:825455 {source="Reaxys"} xref: Wikipedia:Benomyl is_a: CHEBI:62733 ! aromatic amide is_a: CHEBI:87036 ! benzimidazole fungicide is_a: CHEBI:87064 ! benzimidazolylcarbamate fungicide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:61951 ! microtubule-destabilising agent 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 "C14H18N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RIOXQFHNBCKOKP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.31770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.13789" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" xsd:string [Term] id: CHEBI:30163 name: diboron trioxide namespace: chebi_ontology def: "A boron oxide with formula B2O3." [] subset: 3_STAR synonym: "B2O3" RELATED [ChEBI] synonym: "Boric anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "Boric oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Boron oxide" RELATED [ChemIDplus] synonym: "boron sesquioxide" RELATED [ChemIDplus] synonym: "boron trioxide" RELATED [ChemIDplus] synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC] xref: CAS:1303-86-2 {source="ChemIDplus"} xref: CAS:1303-86-2 {source="NIST Chemistry WebBook"} xref: Gmelin:11108 {source="Gmelin"} xref: PMID:23882810 {source="Europe PMC"} xref: Reaxys:9549840 {source="Reaxys"} is_a: CHEBI:35777 ! boron oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "B2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/B2O3/c3-1-5-2-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JKWMSGQKBLHBQQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.00335" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "B(OB=O)=O" xsd:string [Term] id: CHEBI:3018 name: bentazone namespace: chebi_ontology def: "A benzothiadiazine that is 1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide substituted by an isopropyl group at position 3." [] subset: 3_STAR synonym: "3-(propan-2-yl)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide" EXACT IUPAC_NAME [IUPAC] xref: CAS:25057-89-0 {source="KEGG COMPOUND"} xref: CAS:25057-89-0 {source="ChemIDplus"} xref: KEGG:C10965 xref: LINCS:LSM-20931 xref: Pesticides:bentazone {source="Alan Wood's Pesticides"} xref: PMID:24393062 {source="Europe PMC"} xref: PMID:24412734 {source="Europe PMC"} xref: PMID:25281094 {source="Europe PMC"} xref: PPDB:71 xref: Reaxys:530220 {source="Reaxys"} xref: Wikipedia:Bentazon is_a: CHEBI:50265 ! benzothiadiazine 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 "C10H12N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOMSMJKLGFBRBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.27900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.05686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)N1C(=O)c2ccccc2NS1(=O)=O" xsd:string [Term] id: CHEBI:30181 name: plumbane namespace: chebi_ontology subset: 3_STAR synonym: "Bleiwasserstoff" RELATED [ChEBI] synonym: "lead tetrahydride" EXACT IUPAC_NAME [IUPAC] synonym: "PbH4" RELATED [IUPAC] synonym: "Plumban" RELATED [ChEBI] synonym: "plumbane" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC] xref: CAS:15875-18-0 {source="NIST Chemistry WebBook"} xref: Gmelin:1078 {source="Gmelin"} is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:37184 ! lead hydride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pb.4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XRCKXJLUPOKIPF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.23176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.00795" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Pb]([H])([H])[H]" xsd:string [Term] id: CHEBI:30182 name: tetraethyllead namespace: chebi_ontology def: "An organolead compound consisting of four ethyl groups joined to a central lead atom." [] subset: 3_STAR synonym: "[PbEt4]" RELATED [MolBase] synonym: "Bleitetraethyl" RELATED [ChEBI] synonym: "PbEt4" RELATED [IUPAC] synonym: "TEL" RELATED [NIST_Chemistry_WebBook] synonym: "tetraethyl lead" RELATED [ChemIDplus] synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC] synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903146 {source="ChemIDplus"} xref: CAS:78-00-2 {source="NIST Chemistry WebBook"} xref: CAS:78-00-2 {source="ChemIDplus"} xref: Gmelin:68951 {source="Gmelin"} xref: MolBase:600 xref: Patent:US1907701 xref: PMID:114153 {source="Europe PMC"} xref: PMID:11496989 {source="Europe PMC"} xref: PMID:1237103 {source="Europe PMC"} xref: PMID:15327329 {source="Europe PMC"} xref: PMID:20877807 {source="Europe PMC"} xref: PMID:21619368 {source="Europe PMC"} xref: PMID:21650851 {source="Europe PMC"} xref: PMID:277123 {source="Europe PMC"} xref: PMID:3606972 {source="Europe PMC"} xref: PMID:3623324 {source="Europe PMC"} xref: PMID:4041386 {source="Europe PMC"} xref: PMID:4072246 {source="Europe PMC"} xref: PMID:7481745 {source="Europe PMC"} xref: Reaxys:3903146 {source="Reaxys"} xref: Wikipedia:Tetraethyllead is_a: CHEBI:33586 ! organolead compound relationship: has_parent_hydride CHEBI:30181 ! plumbane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H20Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MRMOZBOQVYRSEM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.44440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.13315" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[Pb](CC)(CC)CC" xsd:string [Term] id: CHEBI:30183 name: tetramethyllead namespace: chebi_ontology subset: 3_STAR synonym: "Bleitetramethyl" RELATED [ChEBI] synonym: "lead tetramethyl" RELATED [ChemIDplus] synonym: "PbMe4" RELATED [IUPAC] synonym: "tetramethyl lead" RELATED [ChemIDplus] synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC] synonym: "tetramethylplumbane" EXACT IUPAC_NAME [IUPAC] synonym: "TML" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3902986 {source="ChemIDplus"} xref: CAS:75-74-1 {source="ChemIDplus"} xref: CAS:75-74-1 {source="NIST Chemistry WebBook"} xref: Gmelin:2491 {source="Gmelin"} is_a: CHEBI:33586 ! organolead compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H12Pb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4CH3.Pb/h4*1H3;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOOGZRUBTYCLHG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.33808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.07055" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[Pb](C)(C)C" xsd:string [Term] id: CHEBI:30187 name: aluminium oxide is_a: CHEBI:33623 ! aluminium oxides [Term] id: CHEBI:30212 name: photon namespace: chebi_ontology alt_id: CHEBI:10581 alt_id: CHEBI:14383 def: "Particle of zero charge, zero rest mass, spin quantum number 1, energy hnu and momentum hnu/c (h is the Planck constant, nu the frequency of radiation and c the speed of light), carrier of electromagnetic force." [] subset: 3_STAR synonym: "foton" RELATED [ChEBI] synonym: "gamma" RELATED [IUPAC] synonym: "hnu" RELATED [IUPAC] synonym: "hnu" RELATED [UniProt] synonym: "Lichtquant" RELATED [ChEBI] synonym: "Light" RELATED [KEGG_COMPOUND] synonym: "light quantum" RELATED [ChEBI] synonym: "photon" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00205 is_a: CHEBI:36341 ! boson property_value: http://purl.obolibrary.org/obo/chebi/charge "0" 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:30231 name: nitrogen trifluoride namespace: chebi_ontology subset: 3_STAR synonym: "[NF3]" RELATED [IUPAC] synonym: "NF3" RELATED [IUPAC] synonym: "nitrogen fluoride" RELATED [NIST_Chemistry_WebBook] synonym: "nitrogen trifluoride" EXACT IUPAC_NAME [IUPAC] synonym: "trifluoridonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "trifluoroamine" RELATED [NIST_Chemistry_WebBook] synonym: "trifluoroammonia" RELATED [NIST_Chemistry_WebBook] synonym: "trifluoroazane" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-54-2 {source="ChemIDplus"} xref: CAS:7783-54-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1551 {source="Gmelin"} is_a: CHEBI:37381 ! nitrogen halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F3N/c1-4(2)3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVGCUCJTUSOZKP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.00195" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.99828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FN(F)F" xsd:string [Term] id: CHEBI:30245 name: linoleate namespace: chebi_ontology alt_id: CHEBI:12272 alt_id: CHEBI:14515 alt_id: CHEBI:20826 def: "An octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid." [] subset: 3_STAR synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "(9Z,12Z)-octadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z,12Z)-octadecadienoate" RELATED [UniProt] synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "cis,cis-9,12-octadecadienoate" RELATED [ChEBI] synonym: "cis,cis-linoleate" RELATED [ChEBI] synonym: "cis-Delta(9,12)-octadecadienoate" RELATED [ChEBI] synonym: "linoleic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:4139597 {source="Beilstein"} xref: CAS:1509-85-9 {source="ChemIDplus"} xref: Gmelin:667201 {source="Gmelin"} xref: KEGG:C01595 xref: MetaCyc:LINOLEIC_ACID xref: Reaxys:4139597 {source="Reaxys"} is_a: CHEBI:25626 ! octadecadienoate relationship: has_functional_parent CHEBI:146293 ! 9-HPODE(1-) relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:85234 ! human blood serum metabolite relationship: is_conjugate_base_of CHEBI:17351 ! linoleic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H31O2" 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)/p-1/b7-6-,10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OYHQOLUKZRVURQ-HZJYTTRNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "279.43754" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.23295" 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:30251 name: pentacarbonyliron namespace: chebi_ontology subset: 3_STAR synonym: "[Fe(CO)5]" RELATED [IUPAC] synonym: "iron pentacarbonyl" RELATED [NIST_Chemistry_WebBook] synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC] synonym: "pentacarbonyliron(0)" EXACT IUPAC_NAME [IUPAC] xref: CAS:13463-40-6 {source="ChemIDplus"} xref: CAS:13463-40-6 {source="NIST Chemistry WebBook"} xref: Gmelin:3567 {source="Gmelin"} xref: Gmelin:3568 {source="Gmelin"} xref: MolBase:49 is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:36604 ! metal carbonyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5FeO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/5CO.Fe/c5*1-2;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYOFOKCECDGJBF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.89550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.90951" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]" xsd:string [Term] id: CHEBI:30256 name: thiocarbonyl group namespace: chebi_ontology subset: 3_STAR synonym: ">C=S" RELATED [IUPAC] synonym: "carbonothioyl" EXACT IUPAC_NAME [IUPAC] synonym: "thiocarbonyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51422 ! organodiyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.07670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.97207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S=C(*)*" xsd:string [Term] id: CHEBI:30259 name: 1,3,5-triazine namespace: chebi_ontology subset: 3_STAR synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC] synonym: "s-triazine" RELATED [ChemIDplus] synonym: "sym-triazine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:104790 {source="Beilstein"} xref: CAS:290-87-9 {source="NIST Chemistry WebBook"} xref: CAS:290-87-9 {source="ChemIDplus"} xref: Gmelin:1813 {source="Gmelin"} is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:38056 ! triazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JIHQDMXYYFUGFV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ncncn1" xsd:string [Term] id: CHEBI:30263 name: terbutylazine namespace: chebi_ontology def: "A diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6." [] subset: 3_STAR synonym: "N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Terbuthylazine" RELATED [NIST_Chemistry_WebBook] synonym: "Terbutylazine" EXACT [ChemIDplus] synonym: "Terbutylethylazine" RELATED [ChemIDplus] xref: Beilstein:3951137 {source="Beilstein"} xref: CAS:5915-41-3 {source="KEGG COMPOUND"} xref: CAS:5915-41-3 {source="NIST Chemistry WebBook"} xref: CAS:5915-41-3 {source="ChemIDplus"} xref: KEGG:C18810 xref: Pesticides:terbuthylazine {source="Alan Wood's Pesticides"} xref: PMID:16526725 {source="Europe PMC"} xref: PMID:23280488 {source="Europe PMC"} xref: PMID:23288680 {source="Europe PMC"} xref: PMID:24468338 {source="Europe PMC"} xref: PPDB:623 xref: Reaxys:3951137 {source="Reaxys"} xref: Wikipedia:Terbuthylazine 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 "C9H16ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FZXISNSWEXTPMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.71000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.10942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(Cl)nc(NC(C)(C)C)n1" xsd:string [Term] id: CHEBI:30264 name: simeton namespace: chebi_ontology def: "A methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group." [] subset: 3_STAR synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "4,6-bis(ethylamino)-2-methoxy-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "methoxy simazine" RELATED [ChemIDplus] synonym: "N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "simeton" EXACT [ChemIDplus] xref: Beilstein:11608 {source="Beilstein"} xref: CAS:673-04-1 {source="ChemIDplus"} xref: CAS:673-04-1 {source="NIST Chemistry WebBook"} xref: Gmelin:1127121 {source="Gmelin"} xref: Patent:WO2008062557 xref: Pesticides:simeton {source="Alan Wood's Pesticides"} xref: PMID:19888661 {source="Europe PMC"} xref: Reaxys:11608 {source="Reaxys"} is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38177 ! methoxy-1,3,5-triazine relationship: has_functional_parent CHEBI:38930 ! 6-methoxy-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 "C8H15N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKAMKLBXTLTVCN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.23780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.12766" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(NCC)nc(OC)n1" xsd:string [Term] id: CHEBI:30272 name: arsonium namespace: chebi_ontology subset: 3_STAR synonym: "[AsH4](+)" RELATED [ChEBI] synonym: "arsanium" EXACT IUPAC_NAME [IUPAC] synonym: "arsonium" EXACT IUPAC_NAME [IUPAC] synonym: "AsH4(+)" RELATED [IUPAC] xref: Gmelin:322800 {source="Gmelin"} is_a: CHEBI:35822 ! arsenic hydride is_a: CHEBI:50313 ! onium cation is_a: CHEBI:62607 ! arsonium ion relationship: is_conjugate_acid_of CHEBI:47217 ! arsane property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH4/h1H4/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VUEDNLCYHKSELL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.95235" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As+]([H])([H])[H]" xsd:string [Term] id: CHEBI:30278 name: phosphane namespace: chebi_ontology def: "The simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached." [] subset: 3_STAR synonym: "[PH3]" RELATED [IUPAC] synonym: "fosfano" RELATED [IUPAC] synonym: "fosfina" RELATED [IUPAC] synonym: "PH3" RELATED [IUPAC] synonym: "phosphane" EXACT IUPAC_NAME [IUPAC] synonym: "phosphine" RELATED [NIST_Chemistry_WebBook] synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC] xref: CAS:7803-51-2 {source="NIST Chemistry WebBook"} xref: CAS:7803-51-2 {source="ChemIDplus"} xref: FooDB:FDB013348 xref: Gmelin:287 {source="Gmelin"} xref: HMDB:HMDB0034790 xref: MetaCyc:CPD-21528 xref: Pesticides:phosphine {source="Alan Wood's Pesticides"} xref: PMID:11841601 {source="Europe PMC"} xref: PMID:12694741 {source="Europe PMC"} xref: PMID:21894233 {source="Europe PMC"} xref: PPDB:1456 xref: Reaxys:3600171 {source="Reaxys"} xref: Wikipedia:Phosphane is_a: CHEBI:35878 ! phosphanes is_a: CHEBI:35883 ! phosphine is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:39277 ! fumigant insecticide relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: is_conjugate_acid_of CHEBI:29938 ! phosphanide relationship: is_conjugate_base_of CHEBI:30282 ! phosphonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3P/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XYFCBTPGUUZFHI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.99758" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.99724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]P([H])[H]" xsd:string [Term] id: CHEBI:30282 name: phosphonium namespace: chebi_ontology subset: 3_STAR synonym: "[PH4](+)" RELATED [ChEBI] synonym: "PH4(+)" RELATED [IUPAC] synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC] synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:292 {source="Gmelin"} is_a: CHEBI:35879 ! phosphorus hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:30278 ! phosphane property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3P/h1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XYFCBTPGUUZFHI-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.00552" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "35.00451" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][P+]([H])([H])[H]" xsd:string [Term] id: CHEBI:30288 name: stibane namespace: chebi_ontology subset: 3_STAR synonym: "[SbH3]" RELATED [MolBase] synonym: "Antimonwasserstoff" RELATED [ChEBI] synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC] synonym: "SbH3" RELATED [IUPAC] synonym: "stibane" EXACT IUPAC_NAME [IUPAC] synonym: "stibine" RELATED [NIST_Chemistry_WebBook] synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC] xref: CAS:7803-52-3 {source="NIST Chemistry WebBook"} xref: CAS:7803-52-3 {source="ChemIDplus"} xref: Gmelin:795 {source="Gmelin"} xref: MolBase:1658 is_a: CHEBI:36918 ! antimony hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_base_of CHEBI:30292 ! stibonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sb.3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUULRIDHGPHMNQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.78382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.92729" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Sb]([H])[H]" xsd:string [Term] id: CHEBI:30292 name: stibonium namespace: chebi_ontology subset: 3_STAR synonym: "[SbH4](+)" RELATED [ChEBI] synonym: "SbH4(+)" RELATED [IUPAC] synonym: "stibanium" EXACT IUPAC_NAME [IUPAC] synonym: "stibonium" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydridoantimony(1+)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36918 ! antimony hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:30288 ! stibane property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sb.4H/q+1;;;;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HISNRBVYBOVKMB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "125.79176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.93456" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Sb+]([H])([H])[H]" xsd:string [Term] id: CHEBI:30304 name: antimony(0) namespace: chebi_ontology subset: 3_STAR synonym: "antimony" EXACT IUPAC_NAME [IUPAC] synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC] synonym: "Antimony, metallic" RELATED [ChemIDplus] synonym: "Sb(0)" RELATED [ChEBI] synonym: "Sbn" RELATED [IUPAC] synonym: "Stibium metallicum" RELATED [ChemIDplus] xref: CAS:7440-36-0 {source="ChemIDplus"} xref: Gmelin:16305 {source="Gmelin"} is_a: CHEBI:36922 ! elemental antimony property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.90382" xsd:string [Term] id: CHEBI:30313 name: lipoate namespace: chebi_ontology alt_id: CHEBI:14519 alt_id: CHEBI:25056 def: "A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "1,2-dithiolane-3-pentanoate" RELATED [ChEBI] synonym: "1,2-dithiolane-3-valerate" RELATED [ChEBI] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "5-(1,2-dithiolan-3-yl)pentanoate" RELATED [ChEBI] synonym: "5-(1,2-dithiolan-3-yl)valerate" RELATED [ChEBI] synonym: "5-(dithiolan-3-yl)valerate" RELATED [ChEBI] synonym: "5-[1,2]Dithiolan-3-yl-pentanoate" RELATED [ChEBI] synonym: "5-[3-(1,2-dithiolanyl)]pentanoate" RELATED [ChEBI] synonym: "6,8-thioctate" RELATED [ChEBI] synonym: "6,8-thiotate" RELATED [ChEBI] synonym: "6-thioctate" RELATED [ChEBI] synonym: "6-thiotate" RELATED [ChEBI] synonym: "liponate" RELATED [ChEBI] synonym: "thioctate" RELATED [ChEBI] xref: Gmelin:2110645 {source="Gmelin"} xref: Reaxys:4993294 {source="Reaxys"} is_a: CHEBI:59848 ! thia fatty acid anion relationship: has_functional_parent CHEBI:25646 ! octanoate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:16494 ! lipoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H13O2S2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGBQKNBQESQNJD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "205.31962" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "205.03625" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CCCCC1CCSS1" xsd:string [Term] id: CHEBI:30320 name: thioacetate namespace: chebi_ontology alt_id: CHEBI:15233 alt_id: CHEBI:26951 subset: 3_STAR synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC] synonym: "Thioacetat" RELATED [ChEBI] synonym: "thioacetate" EXACT [UniProt] synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1848542 {source="Beilstein"} xref: Beilstein:3903387 {source="Beilstein"} xref: CAS:29632-72-2 {source="ChemIDplus"} xref: Gmelin:323277 {source="Gmelin"} is_a: CHEBI:35367 ! thiocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26952 ! thioacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUYAAUVXQSMXQP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.11062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.99101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC([S-])=O" xsd:string [Term] id: CHEBI:30334 name: phosphorus trichloride namespace: chebi_ontology def: "A phosphorus halide with formula Cl3P." [] subset: 3_STAR synonym: "[PCl3]" RELATED [MolBase] synonym: "PCl3" RELATED [IUPAC] synonym: "phosphorous trichloride" RELATED [ChEBI] synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC] synonym: "phosphorus(III) chloride" EXACT IUPAC_NAME [IUPAC] synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC] xref: CAS:7719-12-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1869 {source="Gmelin"} xref: MolBase:358 xref: Reaxys:969177 {source="Reaxys"} is_a: CHEBI:37378 ! phosphorus halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl3P/c1-4(2)3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAIAAWCVCHQXDN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.33186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.88032" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClP(Cl)Cl" xsd:string [Term] id: CHEBI:30335 name: phosphorus pentachloride namespace: chebi_ontology subset: 3_STAR synonym: "[PCl5]" RELATED [MolBase] synonym: "PCl5" RELATED [ChEBI] synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "pentachloro-lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC] synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC] synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC] xref: CAS:10026-13-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2622 {source="Gmelin"} xref: MolBase:469 is_a: CHEBI:37378 ! phosphorus halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl5P/c1-6(2,3,4)5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHZYTMXLRWXGPK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.23726" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "205.81803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClP(Cl)(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:30336 name: phosphoryl trichloride namespace: chebi_ontology subset: 3_STAR synonym: "[PCl3O]" RELATED [IUPAC] synonym: "phosphoric trichloride" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphoroxidchlorid" RELATED [ChEBI] synonym: "Phosphoroxychlorid" RELATED [ChEBI] synonym: "Phosphortrichloridoxid" RELATED [ChEBI] synonym: "phosphorus oxychloride" RELATED [NIST_Chemistry_WebBook] synonym: "phosphorus trichloride oxide" RELATED [IUPAC] synonym: "phosphorus(V) trichloride oxide" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoryl chloride" RELATED [NIST_Chemistry_WebBook] synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorylchlorid" RELATED [ChEBI] synonym: "POCl3" RELATED [NIST_Chemistry_WebBook] synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "trichlorure de phosphoryle" RELATED [ChEBI] xref: CAS:10025-87-3 {source="NIST Chemistry WebBook"} xref: Gmelin:2272 {source="Gmelin"} xref: MolBase:472 is_a: CHEBI:50536 ! phosphorus coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl3OP" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl3OP/c1-5(2,3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XHXFXVLFKHQFAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.33126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.87523" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClP(Cl)(Cl)=O" xsd:string [Term] id: CHEBI:30347 name: ethylenediamine namespace: chebi_ontology def: "An alkane-alpha,omega-diamine in which the alkane is ethane." [] subset: 3_STAR synonym: "1,2-ethanediamine" RELATED [IUPAC] synonym: "en" RELATED [IUPAC] synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "ethylenediamine" EXACT [IUPAC] xref: Beilstein:605263 {source="Beilstein"} xref: CAS:107-15-3 {source="NIST Chemistry WebBook"} xref: CAS:107-15-3 {source="ChemIDplus"} xref: Gmelin:1098 {source="Gmelin"} xref: HMDB:HMDB0031225 xref: KEGG:D01114 xref: MetaCyc:CPD-3682 xref: PDBeChem:EDN xref: PMID:21616561 {source="Europe PMC"} xref: PMID:3692019 {source="Europe PMC"} xref: PMID:7070713 {source="Europe PMC"} xref: Reaxys:605263 {source="Reaxys"} xref: Wikipedia:Ethylenediamine is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_parent_hydride CHEBI:42266 ! ethane relationship: has_role CHEBI:51373 ! GABA agonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PIICEJLVQHRZGT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCN" xsd:string [Term] id: CHEBI:30351 name: 2,2'-bipyridine namespace: chebi_ontology def: "A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'." [] subset: 3_STAR synonym: "2,2'-Bipyridin" RELATED [ChemIDplus] synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC] synonym: "2,2'-bipyridyl" RELATED [IUPAC] synonym: "2,2'-dipyridine" RELATED [ChemIDplus] synonym: "2,2'-dipyridyl" RELATED [ChemIDplus] synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus] synonym: "alpha,alpha'-bipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-bipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-dipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-dipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "bpy" RELATED [IUPAC] xref: Beilstein:113089 {source="Beilstein"} xref: CAS:366-18-7 {source="ChemIDplus"} xref: CAS:366-18-7 {source="NIST Chemistry WebBook"} xref: Chemspider:13867714 xref: Gmelin:3720 {source="Gmelin"} xref: Gmelin:936807 {source="Gmelin"} xref: MetaCyc:CPD-8819 xref: PDBeChem:0BP xref: PMID:11564534 {source="Europe PMC"} xref: PMID:11749322 {source="Europe PMC"} xref: PMID:15998024 {source="Europe PMC"} xref: PMID:17497019 {source="Europe PMC"} xref: PMID:17744054 {source="Europe PMC"} xref: PMID:20050605 {source="Europe PMC"} xref: PMID:24061243 {source="Europe PMC"} xref: PMID:24816007 {source="Europe PMC"} xref: PMID:24816017 {source="Europe PMC"} xref: PMID:28640600 {source="Europe PMC"} xref: PMID:31683694 {source="Europe PMC"} xref: PMID:32326057 {source="Europe PMC"} xref: PMID:32672448 {source="Europe PMC"} xref: PMID:32871080 {source="Europe PMC"} xref: PMID:33117818 {source="Europe PMC"} xref: PMID:33544614 {source="Europe PMC"} xref: Reaxys:113089 {source="Reaxys"} xref: Wikipedia:2\,2%27-Bipyridine is_a: CHEBI:35545 ! bipyridine relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:38161 ! chelator property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROFVEXUMMXZLPA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CN=C(C=C1)C1=CC=CC=N1" xsd:string [Term] id: CHEBI:30353 name: isopropyl group namespace: chebi_ontology subset: 3_STAR synonym: "(CH3)2CH-" RELATED [IUPAC] synonym: "-CH(CH3)2" RELATED [ChEBI] synonym: "1-methylethyl" RELATED [IUPAC] synonym: "iPr" RELATED [CBN] synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC] synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC] synonym: "valine side-chain" RELATED [ChEBI] is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:32879 ! propane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.08768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.05478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(*)C" xsd:string [Term] id: CHEBI:30355 name: tert-butyl group namespace: chebi_ontology subset: 3_STAR synonym: "(CH3)3C-" RELATED [IUPAC] synonym: "-C(CH3)3" RELATED [ChEBI] synonym: "-CMe3" RELATED [ChEBI] synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC] synonym: "t-butyl" RELATED [ChEBI] synonym: "tBu" RELATED [CBN] synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:30363 ! isobutane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.11426" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.07043" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)*" xsd:string [Term] id: CHEBI:30356 name: isobutyl group namespace: chebi_ontology subset: 3_STAR synonym: "(CH3)2CH-CH2-" RELATED [IUPAC] synonym: "-CH2-CH(CH3)2" RELATED [ChEBI] synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC] synonym: "iBu" RELATED [CBN] synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC] synonym: "leucine side-chain" RELATED [ChEBI] is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:30363 ! isobutane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.11426" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.07043" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C*" xsd:string [Term] id: CHEBI:30362 name: isopentane namespace: chebi_ontology def: "An alkane that is butane substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC] synonym: "1,1,2-trimethylethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1-dimethylpropane" RELATED [NIST_Chemistry_WebBook] synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC] synonym: "dimethylethylmethane" RELATED [ChemIDplus] synonym: "iso-C5H12" RELATED [NIST_Chemistry_WebBook] synonym: "iso-pentane" RELATED [NIST_Chemistry_WebBook] synonym: "isoamylhydride" RELATED [ChemIDplus] synonym: "isopentane" EXACT IUPAC_NAME [IUPAC] synonym: "R-601a" RELATED [ChEBI] xref: Beilstein:1730723 {source="Beilstein"} xref: CAS:78-78-4 {source="ChemIDplus"} xref: CAS:78-78-4 {source="NIST Chemistry WebBook"} xref: Gmelin:49318 {source="Gmelin"} xref: PMID:21481069 {source="Europe PMC"} xref: PMID:23904008 {source="Europe PMC"} xref: PMID:24833189 {source="Europe PMC"} xref: PMID:24932627 {source="Europe PMC"} xref: Reaxys:1730723 {source="Reaxys"} xref: Wikipedia:Isopentane is_a: CHEBI:18310 ! alkane 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 "C5H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QWTDNUCVQCZILF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.14878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)C" xsd:string [Term] id: CHEBI:30363 name: isobutane namespace: chebi_ontology def: "An alkane that is propane substituted by a methyl group at position 2." [] comment: LanguaL term definition: Food additive; technological purpose(s): propellant. subset: 3_STAR synonym: "(CH3)2CH-CH3" RELATED [IUPAC] synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC] synonym: "E943b" RELATED [ChEBI] synonym: "isobutane" EXACT IUPAC_NAME [IUPAC] synonym: "R-600a" RELATED [ChEBI] xref: Beilstein:1730720 {source="Beilstein"} xref: CAS:75-28-5 {source="NIST Chemistry WebBook"} xref: CAS:75-28-5 {source="ChemIDplus"} xref: Codex:\:943b xref: Europe:\:943b xref: Gmelin:1301 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B4399 xref: KEGG:D04623 xref: PMID:24179026 {source="Europe PMC"} xref: PMID:24464945 {source="Europe PMC"} xref: Reaxys:1730720 {source="Reaxys"} xref: Wikipedia:Isobutane is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18310 ! alkane is_a: FOODON:03412972 ! food additive 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 "C4H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NNPPMTNAJDCUHE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.12220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C" xsd:string property_value: IAO:0000118 "isobutane" 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:30367 name: pyrazol-1-ide namespace: chebi_ontology subset: 3_STAR synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC] synonym: "pyrazolide anion" RELATED [NIST_Chemistry_WebBook] synonym: "pz" RELATED [IUPAC] xref: Gmelin:323123 {source="Gmelin"} is_a: CHEBI:38596 ! pyrazolide relationship: is_conjugate_base_of CHEBI:17241 ! 1H-pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LBLQPCAYBXWESC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.06940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.03017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cn[n-]c1" xsd:string [Term] id: CHEBI:30372 name: tetracarbonylnickel namespace: chebi_ontology subset: 3_STAR synonym: "[Ni(CO)4]" RELATED [IUPAC] synonym: "Nickel carbonyl" RELATED [ChemIDplus] synonym: "Nickel tetracarbonyl" RELATED [NIST_Chemistry_WebBook] synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC] synonym: "tetracarbonylnickel(0)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6122797 {source="Beilstein"} xref: Beilstein:6711606 {source="Beilstein"} xref: CAS:13463-39-3 {source="NIST Chemistry WebBook"} xref: CAS:13463-39-3 {source="ChemIDplus"} xref: Gmelin:101586 {source="Gmelin"} xref: Gmelin:3135 {source="Gmelin"} xref: MolBase:138 is_a: CHEBI:35438 ! nickel coordination entity is_a: CHEBI:36604 ! metal carbonyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4NiO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4CO.Ni/c4*1-2;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AWDHUGLHGCVIEG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.73380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.91500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O]#C[Ni](C#[O])(C#[O])C#[O]" xsd:string [Term] id: CHEBI:30411 name: cobalamin namespace: chebi_ontology def: "A cobalt-corrinoid hexaamide that is cobalamin with the oxidation state of the central cobalt atom unspecified." [] subset: 3_STAR synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide" EXACT IUPAC_NAME [IUPAC] synonym: "COBALAMIN" EXACT [PDBeChem] synonym: "cobalamin" EXACT IUPAC_NAME [IUPAC] xref: COMe:MOL000036 xref: PDBeChem:B12 xref: PMID:11371572 {source="Europe PMC"} xref: PMID:15181872 {source="Europe PMC"} is_a: CHEBI:23334 ! cobalamins relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:30412 name: monoatomic dication namespace: chebi_ontology alt_id: CHEBI:23856 alt_id: CHEBI:4665 subset: 3_STAR synonym: "Divalent cation" RELATED [KEGG_COMPOUND] synonym: "divalent inorganic cations" RELATED [ChEBI] synonym: "monoatomic dications" RELATED [ChEBI] xref: KEGG:C00572 is_a: CHEBI:23906 ! monoatomic cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*++]" xsd:string [Term] id: CHEBI:30430 name: indium atom namespace: chebi_ontology def: "A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum." [] subset: 3_STAR synonym: "49In" RELATED [IUPAC] synonym: "In" RELATED [IUPAC] synonym: "indio" RELATED [ChEBI] synonym: "Indium" RELATED [ChEBI] synonym: "indium" EXACT IUPAC_NAME [IUPAC] synonym: "indium" RELATED [ChEBI] xref: CAS:7440-74-6 {source="ChemIDplus"} xref: CAS:7440-74-6 {source="NIST Chemistry WebBook"} xref: Gmelin:16297 {source="Gmelin"} xref: WebElements:In is_a: CHEBI:33317 ! boron group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "In" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/In" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APFVFJFRJDLVQX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.81800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.90388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[In]" xsd:string [Term] id: CHEBI:30434 name: selenium hexafluoride namespace: chebi_ontology subset: 3_STAR synonym: "[SeF6]" RELATED [MolBase] synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC] synonym: "SeF6" RELATED [IUPAC] synonym: "selenium hexafluoride" EXACT IUPAC_NAME [IUPAC] synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "selenium(VI) fluoride" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-79-1 {source="NIST Chemistry WebBook"} xref: CAS:7783-79-1 {source="ChemIDplus"} xref: Gmelin:68800 {source="Gmelin"} xref: Gmelin:936140 {source="Gmelin"} xref: MolBase:879 is_a: CHEBI:50093 ! selenium coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F6Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F6Se/c1-7(2,3,4,5)6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LMDVZDMBPZVAIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "192.95042" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.90694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "F[Se](F)(F)(F)(F)F" xsd:string [Term] id: CHEBI:30440 name: thallium namespace: chebi_ontology def: "A metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot)." [] subset: 3_STAR synonym: "81Tl" RELATED [IUPAC] synonym: "talio" RELATED [ChEBI] synonym: "thallium" EXACT IUPAC_NAME [IUPAC] synonym: "Tl" RELATED [IUPAC] xref: CAS:7440-28-0 {source="NIST Chemistry WebBook"} xref: CAS:7440-28-0 {source="ChemIDplus"} xref: Gmelin:16308 {source="Gmelin"} xref: WebElements:Tl is_a: CHEBI:33317 ! boron group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Tl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Tl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKVIYDNLLOSFOA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.38330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.97443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Tl]" xsd:string [Term] id: CHEBI:30441 name: germanium atom namespace: chebi_ontology subset: 3_STAR synonym: "32Ge" RELATED [IUPAC] synonym: "Ge" RELATED [IUPAC] synonym: "germanio" RELATED [ChEBI] synonym: "germanium" EXACT IUPAC_NAME [IUPAC] synonym: "germanium" RELATED [ChEBI] xref: CAS:7440-56-4 {source="NIST Chemistry WebBook"} xref: CAS:7440-56-4 {source="ChemIDplus"} xref: WebElements:Ge is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ge" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ge" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GNPVGFCGXDBREM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.61000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.92118" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ge]" xsd:string [Term] id: CHEBI:30443 name: germane namespace: chebi_ontology subset: 3_STAR synonym: "GeH4" RELATED [IUPAC] synonym: "germane" EXACT IUPAC_NAME [IUPAC] synonym: "germanium tetrahydride" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydridogermanium" EXACT IUPAC_NAME [IUPAC] xref: CAS:7440-56-4 {source="KEGG COMPOUND"} xref: CAS:7782-65-2 {source="NIST Chemistry WebBook"} xref: CAS:7782-65-2 {source="ChemIDplus"} xref: Gmelin:587 {source="Gmelin"} xref: Gmelin:845011 {source="Gmelin"} xref: Gmelin:845012 {source="Gmelin"} xref: Gmelin:845013 {source="Gmelin"} xref: Gmelin:910814 {source="Gmelin"} xref: KEGG:C15472 is_a: CHEBI:33587 ! germanium hydride is_a: CHEBI:37176 ! mononuclear parent hydride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "GeH4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/GeH4/h1H4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUZPNFFHZPRKJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.64176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.95248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Ge]([H])([H])[H]" xsd:string [Term] id: CHEBI:30452 name: tellurium atom namespace: chebi_ontology subset: 3_STAR synonym: "52Te" RELATED [IUPAC] synonym: "Te" RELATED [IUPAC] synonym: "Tellur" RELATED [ChEBI] synonym: "tellure" RELATED [ChEBI] synonym: "tellurium" EXACT IUPAC_NAME [IUPAC] synonym: "tellurium" RELATED [ChEBI] synonym: "teluro" RELATED [ChEBI] xref: CAS:13494-80-9 {source="ChemIDplus"} xref: CAS:13494-80-9 {source="NIST Chemistry WebBook"} xref: Gmelin:16309 {source="Gmelin"} xref: WebElements:Te is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33303 ! chalcogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Te" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Te" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PORWMNRCUJJQNO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.60000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.90622" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Te]" xsd:string [Term] id: CHEBI:30469 name: tellurium hexafluoride namespace: chebi_ontology subset: 3_STAR synonym: "[TeF6]" RELATED [MolBase] synonym: "hexafluoridotellurium" EXACT IUPAC_NAME [IUPAC] synonym: "TeF6" RELATED [IUPAC] synonym: "tellurium hexafluoride" EXACT IUPAC_NAME [IUPAC] synonym: "tellurium(6+) fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "tellurium(VI) fluoride" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-80-4 {source="ChemIDplus"} xref: CAS:7783-80-4 {source="NIST Chemistry WebBook"} xref: Gmelin:2601 {source="Gmelin"} xref: MolBase:975 is_a: CHEBI:36651 ! tellurium coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F6Te" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F6Te/c1-7(2,3,4,5)6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NNCGPRGCYAWTAF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.59042" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.89664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "F[Te](F)(F)(F)(F)F" xsd:string [Term] id: CHEBI:30473 name: fentin hydroxide namespace: chebi_ontology def: "An organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots." [] subset: 3_STAR synonym: "[Sn(OH)Ph3]" RELATED [MolBase] synonym: "Fentin" RELATED [KEGG_COMPOUND] synonym: "hydroxytriphenylstannane" RELATED [NIST_Chemistry_WebBook] synonym: "hydroxytriphenyltin" RELATED [NIST_Chemistry_WebBook] synonym: "Sn(OH)Ph3" RELATED [IUPAC] synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC] synonym: "triphenylstannylium hydroxide" RELATED [Alan_Wood's_Pesticides] synonym: "triphenyltin hydroxide" RELATED [ChemIDplus] xref: AGR:IND20426744 {source="Europe PMC"} xref: AGR:IND79056532 {source="Europe PMC"} xref: Beilstein:4139186 {source="Beilstein"} xref: CAS:76-87-9 {source="KEGG COMPOUND"} xref: CAS:76-87-9 {source="ChemIDplus"} xref: CAS:76-87-9 {source="NIST Chemistry WebBook"} xref: Gmelin:7194 {source="Gmelin"} xref: KEGG:C18729 xref: MolBase:332 xref: PMID:16162336 {source="Europe PMC"} xref: PMID:16806747 {source="Europe PMC"} xref: PMID:20563930 {source="Europe PMC"} xref: PMID:3232835 {source="Europe PMC"} xref: PMID:5675476 {source="Europe PMC"} xref: PPDB:312 xref: Reaxys:3770576 {source="Reaxys"} is_a: CHEBI:24651 ! hydroxides is_a: CHEBI:25717 ! organotin compound relationship: has_functional_parent CHEBI:30537 ! triphenylstannane relationship: has_role CHEBI:22153 ! acaricide 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 "C18H16OSn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BFWMWWXRWVJXSE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "367.02904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.02232" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:30485 name: selenonium namespace: chebi_ontology subset: 3_STAR synonym: "[SeH3](+)" RELATED [ChEBI] synonym: "H3Se(+)" RELATED [IUPAC] synonym: "selanium" EXACT IUPAC_NAME [IUPAC] synonym: "selenonium" EXACT IUPAC_NAME [IUPAC] synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:557990 {source="Gmelin"} is_a: CHEBI:36903 ! selenium hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16503 ! selane property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3Se" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2Se/h1H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPVXKVOXSXTJOY-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.98382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "82.93945" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Se+]([H])[H]" xsd:string [Term] id: CHEBI:30488 name: sulfonium namespace: chebi_ontology subset: 3_STAR synonym: "[SH3](+)" RELATED [ChEBI] synonym: "H3S(+)" RELATED [IUPAC] synonym: "H3S+" RELATED [NIST_Chemistry_WebBook] synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC] synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC] synonym: "sulphonium" RELATED [ChEBI] synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC] xref: CAS:18155-21-0 {source="NIST Chemistry WebBook"} xref: CAS:18155-21-0 {source="ChemIDplus"} xref: Gmelin:307 {source="Gmelin"} is_a: CHEBI:26830 ! sulfonium compound is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16136 ! hydrogen sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2S/h1H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSOTUBLDIXVET-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.08982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.99500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][S+]([H])[H]" xsd:string [Term] id: CHEBI:30494 name: oxygen difluoride namespace: chebi_ontology subset: 3_STAR synonym: "[OF2]" RELATED [IUPAC] synonym: "difluoridooxygen" EXACT IUPAC_NAME [IUPAC] synonym: "Difluorine monoxide" RELATED [NIST_Chemistry_WebBook] synonym: "Fluorine monoxide" RELATED [ChemIDplus] synonym: "OF2" RELATED [IUPAC] synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-41-7 {source="NIST Chemistry WebBook"} xref: CAS:7783-41-7 {source="ChemIDplus"} xref: Gmelin:1054 {source="Gmelin"} xref: MolBase:972 is_a: CHEBI:50081 ! oxygen halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F2O/c1-3-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UJMWVICAENGCRF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "53.99621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.99172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FOF" xsd:string [Term] id: CHEBI:30495 name: sulfur tetrafluoride namespace: chebi_ontology subset: 3_STAR synonym: "[SF4]" RELATED [MolBase] synonym: "SF4" RELATED [IUPAC] synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur(IV) fluoride" EXACT IUPAC_NAME [IUPAC] synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-60-0 {source="ChemIDplus"} xref: CAS:7783-60-0 {source="NIST Chemistry WebBook"} xref: Gmelin:2072 {source="Gmelin"} xref: MolBase:970 is_a: CHEBI:50094 ! sulfur coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F4S/c1-5(2,3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHMQWEPBXSHHLH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.05961" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "107.96568" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FS(F)(F)F" xsd:string [Term] id: CHEBI:30496 name: sulfur hexafluoride is_a: CHEBI:50094 ! sulfur coordination entity [Term] id: CHEBI:30501 name: beryllium atom namespace: chebi_ontology def: "Alkaline earth metal atom with atomic number 4." [] subset: 3_STAR synonym: "4Be" RELATED [IUPAC] synonym: "Be" RELATED [IUPAC] synonym: "berilio" RELATED [ChEBI] synonym: "Beryllium" RELATED [ChEBI] synonym: "beryllium" EXACT IUPAC_NAME [IUPAC] synonym: "beryllium" RELATED [ChEBI] xref: CAS:7440-41-7 {source="NIST Chemistry WebBook"} xref: CAS:7440-41-7 {source="ChemIDplus"} xref: Gmelin:16265 {source="Gmelin"} xref: PMID:10858219 {source="Europe PMC"} xref: PMID:11897645 {source="Europe PMC"} xref: PMID:14643414 {source="Europe PMC"} xref: PMID:16951350 {source="Europe PMC"} xref: PMID:18250483 {source="Europe PMC"} xref: PMID:18768897 {source="Europe PMC"} xref: PMID:24912188 {source="Europe PMC"} xref: Reaxys:14617151 {source="Reaxys"} xref: WebElements:Be is_a: CHEBI:22313 ! alkaline earth metal atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:53000 ! epitope relationship: has_role CHEBI:60809 ! adjuvant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Be" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Be" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATBAMAFKBVZNFJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "9.01218" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "9.01218" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Be]" xsd:string [Term] id: CHEBI:30512 name: silver atom namespace: chebi_ontology subset: 3_STAR synonym: "47Ag" RELATED [IUPAC] synonym: "Ag" RELATED [IUPAC] synonym: "argent" RELATED [ChEBI] synonym: "argentum" RELATED [IUPAC] synonym: "plata" RELATED [ChEBI] synonym: "Silber" RELATED [ChemIDplus] synonym: "silver" EXACT IUPAC_NAME [IUPAC] synonym: "silver" RELATED [ChEBI] xref: CAS:7440-22-4 {source="ChemIDplus"} xref: WebElements:Ag is_a: CHEBI:33366 ! copper group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ag" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ag" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQCADISMDOOEFD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "107.86820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.90509" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ag]" xsd:string [Term] id: CHEBI:30513 name: antimony atom namespace: chebi_ontology subset: 3_STAR synonym: "51Sb" RELATED [IUPAC] synonym: "antimoine" RELATED [ChEBI] synonym: "Antimon" RELATED [ChEBI] synonym: "antimonio" RELATED [ChEBI] synonym: "antimony" EXACT IUPAC_NAME [IUPAC] synonym: "antimony" RELATED [ChEBI] synonym: "Sb" RELATED [IUPAC] synonym: "stibium" RELATED [IUPAC] xref: WebElements:Sb is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33300 ! pnictogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sb" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WATWJIUSRGPENY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.76000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.90381" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sb]" xsd:string [Term] id: CHEBI:30514 name: caesium atom namespace: chebi_ontology subset: 3_STAR synonym: "55Cs" RELATED [IUPAC] synonym: "Caesium" RELATED [ChEBI] synonym: "caesium" EXACT IUPAC_NAME [IUPAC] synonym: "caesium" RELATED [ChEBI] synonym: "cesio" RELATED [ChEBI] synonym: "cesium" RELATED [IUPAC] synonym: "cesium" RELATED [ChEBI] synonym: "Cs" RELATED [IUPAC] synonym: "Zaesium" RELATED [ChEBI] xref: WebElements:Cs is_a: CHEBI:22314 ! alkali metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cs" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cs" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVFDJXOCXUVLDH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.90545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.90545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cs]" xsd:string [Term] id: CHEBI:30526 name: 1-aminocyclopropanecarboxylate namespace: chebi_ontology alt_id: CHEBI:11251 alt_id: CHEBI:19026 def: "An alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid." [] subset: 3_STAR synonym: "1-aminocyclopropane-1-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "1-aminocyclopropane-1-carboxylate" RELATED [ChEBI] synonym: "ACC" RELATED [ChEBI] xref: Beilstein:5501203 {source="Beilstein"} xref: KEGG:C01234 xref: UM-BBD_compID:c0352 {source="UM-BBD"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:36128 ! cyclopropanecarboxylate relationship: is_conjugate_base_of CHEBI:18053 ! 1-aminocyclopropanecarboxylic acid relationship: is_conjugate_base_of CHEBI:58360 ! 1-aminocyclopropanecarboxylic acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAJPWUMXBYXFCZ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.09598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.04040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1(CC1)C([O-])=O" xsd:string [Term] id: CHEBI:30527 name: flavin namespace: chebi_ontology alt_id: CHEBI:24042 alt_id: CHEBI:5073 def: "A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position." [] subset: 3_STAR synonym: "Flavin" EXACT [KEGG_COMPOUND] synonym: "flavins" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00176 is_a: CHEBI:38925 ! benzopteridine relationship: has_functional_parent CHEBI:37323 ! 7,8-dimethylisoalloxazine relationship: is_conjugate_acid_of CHEBI:60531 ! flavin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9N4O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.22550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.07255" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:30528 name: vanadium oxoanion namespace: chebi_ontology alt_id: CHEBI:27272 alt_id: CHEBI:35167 alt_id: CHEBI:9929 subset: 3_STAR synonym: "Vanadate" RELATED [KEGG_COMPOUND] synonym: "vanadium oxoanion" EXACT [ChEBI] synonym: "vanadium oxoanions" RELATED [ChEBI] xref: KEGG:C00754 is_a: CHEBI:35166 ! vanadium coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:30537 name: triphenylstannane namespace: chebi_ontology subset: 3_STAR synonym: "[SnHPh3]" RELATED [ChEBI] synonym: "hydridotriphenyltin" EXACT IUPAC_NAME [IUPAC] synonym: "SnHPh3" RELATED [IUPAC] synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC] synonym: "triphenyltin" RELATED [ChemIDplus] synonym: "triphenyltin hydride" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3544353 {source="Beilstein"} xref: CAS:892-20-6 {source="ChemIDplus"} xref: CAS:892-20-6 {source="NIST Chemistry WebBook"} xref: Gmelin:6741 {source="Gmelin"} is_a: CHEBI:25717 ! organotin compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NFHRNKANAAGQOH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "351.02964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "352.02740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:30563 name: silicon dioxide namespace: chebi_ontology def: "A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens." [] comment: LanguaL term definition: Food additive; technological purpose(s): anticaking agent. subset: 3_STAR synonym: "(SiO2)n" RELATED [ChEBI] synonym: "[SiO2]" RELATED [MolBase] synonym: "Kieselsaeureanhydrid" RELATED [ChEBI] synonym: "silica" RELATED [ChEBI] synonym: "Silica, amorphous" RELATED [KEGG_COMPOUND] synonym: "silicic anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "Siliziumdioxid" RELATED [ChEBI] synonym: "SiO2" RELATED [IUPAC] xref: BPDB:2487 xref: CAS:7631-86-9 {source="ChemIDplus"} xref: CAS:7631-86-9 {source="NIST Chemistry WebBook"} xref: CAS:7631-86-9 {source="KEGG COMPOUND"} xref: Codex:\:551 xref: Drug_Central:4284 {source="DrugCentral"} xref: Europe:\:551 xref: Gmelin:200274 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3237 xref: KEGG:C19572 xref: MolBase:887 xref: PMID:8991630 {source="Europe PMC"} xref: PPDB:282 xref: Reaxys:3902804 {source="Reaxys"} xref: VSDB:2487 is_a: CHEBI:33327 ! silicon oxide is_a: FOODON:03412972 ! food additive property_value: hasSynonym "silicon dioxide, amorphous" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O2Si/c1-3-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYPSYNLAJGMNEJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.08430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.96676" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Si]=O" xsd:string property_value: IAO:0000118 "silicon 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:30566 name: gamma-aminobutyrate namespace: chebi_ontology alt_id: CHEBI:11961 alt_id: CHEBI:20317 def: "An gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid." [] subset: 3_STAR synonym: "4-Amino-butyrat" RELATED [ChEBI] synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-aminobutanoic acid ion (1-)" RELATED [ChEBI] synonym: "4-Aminobutylate" RELATED [KEGG_COMPOUND] synonym: "4-aminobutyrate" RELATED [ChEBI] synonym: "gamma-aminobutanoate" RELATED [ChEBI] synonym: "gamma-aminobutyrate anion" RELATED [ChEBI] xref: Beilstein:3536873 {source="Beilstein"} xref: Gmelin:559138 {source="Gmelin"} xref: KEGG:C00334 xref: PMID:12509893 {source="Europe PMC"} xref: Reaxys:3536873 {source="Reaxys"} is_a: CHEBI:71666 ! gamma-amino acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16865 ! gamma-aminobutyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTCSSZJGUNDROE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.11186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.05605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC([O-])=O" xsd:string [Term] id: CHEBI:305790 name: thyroxine zwitterion namespace: chebi_ontology def: "The amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propionate" RELATED [ChEMBL] synonym: "thyroxine" RELATED [UniProt] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:30660 ! thyroxine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" xsd:string [Term] id: CHEBI:30616 name: ATP(4-) namespace: chebi_ontology def: "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3." [] subset: 3_STAR synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC] synonym: "ATP" RELATED [UniProt] synonym: "atp" RELATED [IUPAC] xref: Beilstein:3581767 {source="Beilstein"} xref: Gmelin:342798 {source="Gmelin"} is_a: CHEBI:61557 ! nucleoside 5'-triphoshate(4-) relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:57299 ! ATP(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O13P3" 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)/p-4/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKHQWZAMYRWXGA-KQYNXXCUSA-J" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "503.14946" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "502.96664" 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:30623 name: oxalate(2-) namespace: chebi_ontology alt_id: CHEBI:14702 alt_id: CHEBI:25729 alt_id: CHEBI:44820 def: "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid." [] subset: 3_STAR synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "ethanedioic acid, ion(2-)" RELATED [ChemIDplus] synonym: "ox" RELATED [IUPAC] synonym: "oxalate" RELATED [UniProt] synonym: "OXALATE ION" RELATED [PDBeChem] xref: Beilstein:1905970 {source="Beilstein"} xref: CAS:338-70-5 {source="ChemIDplus"} xref: Gmelin:2207 {source="Gmelin"} xref: KEGG:C00209 xref: PDBeChem:OXL xref: Reaxys:1905970 {source="Reaxys"} xref: UM-BBD_compID:c0017 {source="UM-BBD"} is_a: CHEBI:132952 ! oxalate is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:46904 ! oxalate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2O4" 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)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUBZPKHOEPUJKR-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.01900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.98076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C([O-])=O" xsd:string [Term] id: CHEBI:30627 name: molybdenum trioxide namespace: chebi_ontology subset: 3_STAR synonym: "[MoO3]" RELATED [MolBase] synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum(6+) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum(VI) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "MoO3" RELATED [IUPAC] xref: CAS:1313-27-5 {source="NIST Chemistry WebBook"} xref: Gmelin:100822 {source="Gmelin"} xref: MolBase:526 is_a: CHEBI:37775 ! molybdenum oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "MoO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Mo.3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JKQOBWVOAYFWKG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.93820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.89015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Mo](=O)=O" xsd:string [Term] id: CHEBI:30629 name: diethylenetriamine namespace: chebi_ontology subset: 3_STAR synonym: "dien" RELATED [IUPAC] synonym: "diethylenetriamine" EXACT [IUPAC] synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:605314 {source="Beilstein"} xref: CAS:111-40-0 {source="ChemIDplus"} xref: CAS:111-40-0 {source="NIST Chemistry WebBook"} xref: Gmelin:2392 {source="Gmelin"} is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H13N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPNUMPOLZDHAAY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "103.16624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.11095" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCNCCN" xsd:string [Term] id: CHEBI:30653 name: homoserine namespace: chebi_ontology def: "An alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group." [] subset: 3_STAR synonym: "2-amino-4-hydroxybutanoic acid" RELATED [IUPAC] synonym: "DL-Homoserine" RELATED [ChemIDplus] synonym: "homoserine" EXACT IUPAC_NAME [IUPAC] synonym: "Hse" RELATED [IUPAC] xref: Beilstein:1721682 {source="Beilstein"} xref: CAS:1927-25-9 {source="ChemIDplus"} xref: CAS:498-19-1 {source="ChemIDplus"} xref: PMID:15753300 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: Reaxys:1721682 {source="Reaxys"} is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:62980 ! homoserinate 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-UHFFFAOYSA-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 "NC(CCO)C(O)=O" xsd:string [Term] id: CHEBI:30654 name: D-homoserine namespace: chebi_ontology def: "The D-enantiomer of homoserine." [] subset: 3_STAR synonym: "(2R)-2-amino-4-hydroxybutanoic acid" RELATED [IUPAC] synonym: "D-homoserine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721680 {source="Beilstein"} xref: CAS:6027-21-0 {source="ChemIDplus"} xref: MetaCyc:CPD-12255 xref: Patent:CN101333175 xref: Patent:JP2008022844 xref: PMID:20539880 {source="Europe PMC"} xref: PMID:21048866 {source="Europe PMC"} xref: PMID:3521530 {source="Europe PMC"} xref: PMID:7255357 {source="Europe PMC"} xref: Reaxys:1721680 {source="Reaxys"} is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:30653 ! homoserine relationship: is_enantiomer_of CHEBI:15699 ! L-homoserine relationship: is_tautomer_of CHEBI:143081 ! D-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-/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 "119.11920" 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:30659 name: D-thyroxine namespace: chebi_ontology def: "The D-enantiomer of thyroxine." [] subset: 3_STAR synonym: "D-T4" RELATED [ChEBI] synonym: "D-thyroxine" EXACT IUPAC_NAME [IUPAC] synonym: "dextrothyroxine" RELATED [ChemIDplus] synonym: "DT4" RELATED [ChEBI] synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine" RELATED [ChemIDplus] xref: Beilstein:2954910 {source="Beilstein"} xref: CAS:51-49-0 {source="ChemIDplus"} xref: Drug_Central:846 {source="DrugCentral"} xref: DrugBank:DB00509 xref: PMID:15206581 {source="Europe PMC"} xref: PMID:20020587 {source="Europe PMC"} xref: PMID:20483419 {source="Europe PMC"} xref: PMID:2062236 {source="Europe PMC"} xref: PMID:21035598 {source="Europe PMC"} xref: Wikipedia:Dextrothyroxine is_a: CHEBI:30660 ! thyroxine is_a: CHEBI:84124 ! D-tyrosine derivative relationship: is_enantiomer_of CHEBI:18332 ! L-thyroxine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" xsd:string [Term] id: CHEBI:30660 name: thyroxine namespace: chebi_ontology def: "An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions." [] subset: 3_STAR synonym: "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" RELATED [IUPAC] synonym: "DL-Thyroxine" RELATED [ChemIDplus] synonym: "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine" RELATED [ChemIDplus] synonym: "Thx" RELATED [IUPAC] synonym: "thyroxine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2228514 {source="Beilstein"} xref: CAS:300-30-1 {source="ChemIDplus"} xref: PMID:15206581 {source="Europe PMC"} xref: PMID:24375501 {source="Europe PMC"} xref: PMID:9824273 {source="Europe PMC"} is_a: CHEBI:24863 ! iodophenol is_a: CHEBI:24864 ! iodothyronine is_a: CHEBI:53291 ! 2-halophenol is_a: CHEBI:62761 ! tyrosine derivative is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_role CHEBI:52290 ! mitogen relationship: is_tautomer_of CHEBI:305790 ! thyroxine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O" xsd:string [Term] id: CHEBI:30661 name: thyronine namespace: chebi_ontology def: "A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl." [] subset: 3_STAR synonym: "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid" RELATED [IUPAC] synonym: "O-(4-hydroxyphenyl)-DL-tyrosine" RELATED [ChemIDplus] synonym: "thyronine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2947040 {source="Beilstein"} xref: CAS:1034-10-2 {source="ChemIDplus"} xref: Gmelin:419747 {source="Gmelin"} xref: PMID:15643926 {source="Europe PMC"} xref: Reaxys:2947040 {source="Reaxys"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:62761 ! tyrosine derivative is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H15NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KKCIOUWDFWQUBT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "273.28394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.10011" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" xsd:string [Term] id: CHEBI:30664 name: cyclopentadiene namespace: chebi_ontology subset: 3_STAR synonym: "1,3-cyclopentadiene" RELATED [NIST_Chemistry_WebBook] synonym: "cyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC] synonym: "cyclopentadiene" EXACT [ChemIDplus] synonym: "HCp" RELATED [IUPAC] synonym: "pentole" RELATED [ChemIDplus] synonym: "pyropentylene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:471171 {source="Beilstein"} xref: CAS:542-92-7 {source="NIST Chemistry WebBook"} xref: CAS:542-92-7 {source="ChemIDplus"} xref: Gmelin:1311 {source="Gmelin"} is_a: CHEBI:36401 ! cycloalkadiene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSWFCLXCOIISFI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "66.10114" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "66.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=CC=C1" xsd:string [Term] id: CHEBI:30672 name: ferrocene namespace: chebi_ontology def: "A bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes." [] subset: 3_STAR synonym: "[Fe(eta(5)-C5H5)2]" RELATED [IUPAC] synonym: "[FeCp2]" RELATED [MolBase] synonym: "bis(cyclopentadienyl)iron" RELATED [NIST_Chemistry_WebBook] synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)iron" RELATED [NIST_Chemistry_WebBook] synonym: "bis(eta(5)-cyclopentadienyl)iron" EXACT IUPAC_NAME [IUPAC] synonym: "bis(eta(5)-cyclopentadienyl)iron(II)" EXACT IUPAC_NAME [IUPAC] synonym: "biscyclopentadienyliron" RELATED [ChemIDplus] synonym: "di(pi-cyclopentadienyl)iron" RELATED [NIST_Chemistry_WebBook] synonym: "di-2,4-cyclopentadien-1-yliron" RELATED [ChemIDplus] synonym: "dicyclopentadienyl iron" RELATED [ChemIDplus] synonym: "Dicyclopentadienyleisen" RELATED [ChEBI] synonym: "Ferrocen" RELATED [ChEBI] synonym: "ferrocene" EXACT IUPAC_NAME [IUPAC] synonym: "ferrocene" EXACT [ChEBI] synonym: "iron bis(cyclopentadiene)" RELATED [ChemIDplus] synonym: "iron bis(cyclopentadienide)" RELATED [ChemIDplus] synonym: "iron dicyclopentadienyl" RELATED [ChemIDplus] xref: Beilstein:6609436 {source="Beilstein"} xref: CAS:102-54-5 {source="ChemIDplus"} xref: CAS:102-54-5 {source="NIST Chemistry WebBook"} xref: Gmelin:3385 {source="Gmelin"} xref: MolBase:740 xref: PMID:17455192 {source="Europe PMC"} xref: PMID:21270987 {source="Europe PMC"} xref: PMID:21338333 {source="Europe PMC"} xref: PMID:21428900 {source="Europe PMC"} xref: Reaxys:6609436 {source="Reaxys"} xref: Wikipedia:Ferrocene is_a: CHEBI:51002 ! bis(eta(5)-cyclopentadienyl)metal(II) is_a: CHEBI:51005 ! ferrocenes 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 "C10H10Fe" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFRHTHSZMBROSH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.03140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.01319" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C3C4C5C1[Fe]23451234C5C1C2C3C45" xsd:string [Term] id: CHEBI:30682 name: ruthenium atom namespace: chebi_ontology subset: 3_STAR synonym: "44Ru" RELATED [IUPAC] synonym: "Ru" RELATED [IUPAC] synonym: "rutenio" RELATED [ChEBI] synonym: "Ruthenium" RELATED [ChEBI] synonym: "ruthenium" EXACT IUPAC_NAME [IUPAC] synonym: "ruthenium" RELATED [ChEBI] xref: CAS:7440-18-8 {source="NIST Chemistry WebBook"} xref: CAS:7440-18-8 {source="ChemIDplus"} xref: WebElements:Ru is_a: CHEBI:33356 ! iron group element atom is_a: CHEBI:33365 ! platinum group metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ru" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ru" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJTLSVCANCCWHF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.90434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ru]" xsd:string [Term] id: CHEBI:30687 name: osmium atom namespace: chebi_ontology subset: 3_STAR synonym: "76Os" RELATED [IUPAC] synonym: "Os" RELATED [IUPAC] synonym: "osmio" RELATED [ChEBI] synonym: "osmium" EXACT IUPAC_NAME [IUPAC] synonym: "osmium" RELATED [ChEBI] xref: CAS:7440-04-2 {source="NIST Chemistry WebBook"} xref: CAS:7440-04-2 {source="ChemIDplus"} xref: Gmelin:16234 {source="Gmelin"} xref: WebElements:Os is_a: CHEBI:33356 ! iron group element atom is_a: CHEBI:33365 ! platinum group metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Os" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Os" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SYQBFIAQOQZEGI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.23000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "191.96148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Os]" xsd:string [Term] id: CHEBI:30721 name: epoxy group namespace: chebi_ontology subset: 3_STAR synonym: "epoxy" RELATED [ChEBI] synonym: "oxirane-2,3-diyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:27561 ! oxirane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.03668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.01056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(*)(O1)[H])(*)[H]" xsd:string [Term] id: CHEBI:30742 name: ethylene glycol namespace: chebi_ontology alt_id: CHEBI:21317 alt_id: CHEBI:42277 alt_id: CHEBI:5473 def: "A 1,2-glycol compound produced via reaction of ethylene oxide with water." [] subset: 3_STAR synonym: "1,2-Dihydroxyethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-ETHANEDIOL" RELATED [PDBeChem] synonym: "1,2-Ethanediol" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxyethanol" RELATED [NIST_Chemistry_WebBook] synonym: "ethane-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Ethanediol" RELATED [NIST_Chemistry_WebBook] synonym: "Ethylene glycol" EXACT [KEGG_COMPOUND] synonym: "ethylene glycol" EXACT IUPAC_NAME [IUPAC] synonym: "ethylene glycol" EXACT [UniProt] synonym: "Glycol" RELATED [KEGG_COMPOUND] synonym: "HO-CH2-CH2-OH" RELATED [IUPAC] synonym: "Monoethylene glycol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:505945 {source="Beilstein"} xref: CAS:107-21-1 {source="NIST Chemistry WebBook"} xref: CAS:107-21-1 {source="ChemIDplus"} xref: CAS:107-21-1 {source="KEGG COMPOUND"} xref: Gmelin:943 {source="Gmelin"} xref: KEGG:C01380 xref: KEGG:C15588 xref: KNApSAcK:C00007409 xref: MetaCyc:GLYCOL xref: PDBeChem:EDO xref: PMID:10349109 {source="Europe PMC"} xref: PMID:15716482 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17186009 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17979222 {source="Europe PMC"} xref: PMID:18612987 {source="Europe PMC"} xref: PMID:23764541 {source="Europe PMC"} xref: PMID:23827374 {source="Europe PMC"} xref: PMID:24045699 {source="Europe PMC"} xref: PMID:24643482 {source="Europe PMC"} xref: PMID:25108762 {source="Europe PMC"} xref: PMID:9463526 {source="Europe PMC"} xref: PPDB:1310 xref: Reaxys:505945 {source="Reaxys"} xref: UM-BBD_compID:c0542 {source="UM-BBD"} xref: Wikipedia:Ethylene_Glycol is_a: CHEBI:13643 ! glycol is_a: CHEBI:23976 ! ethanediol relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:46787 ! solvent 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 "C2H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LYCAIKOWRPUZTN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.06784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCO" xsd:string [Term] id: CHEBI:30745 name: phenylacetic acid namespace: chebi_ontology alt_id: CHEBI:25977 alt_id: CHEBI:44686 alt_id: CHEBI:8085 def: "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group." [] subset: 3_STAR synonym: "2-PHENYLACETIC ACID" RELATED [PDBeChem] synonym: "2-Phenylethanoic acid" RELATED [HMDB] synonym: "alpha-toluic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzeneacetic acid" RELATED [KEGG_COMPOUND] synonym: "benzeneacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzylformic acid" RELATED [KEGG_COMPOUND] synonym: "Omega-Phenylacetic acid" RELATED [HMDB] synonym: "omega-phenylacetic acid" RELATED [HMDB] synonym: "PA" RELATED [ChEBI] synonym: "Phenylacetic acid" EXACT [KEGG_COMPOUND] synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1099647 {source="Beilstein"} xref: CAS:103-82-2 {source="KEGG COMPOUND"} xref: CAS:103-82-2 {source="ChemIDplus"} xref: CAS:103-82-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:4624 {source="DrugCentral"} xref: ECMDB:ECMDB04128 xref: Gmelin:68976 {source="Gmelin"} xref: HMDB:HMDB0000209 xref: KEGG:C07086 xref: KNApSAcK:C00000750 xref: MetaCyc:PHENYLACETATE xref: PDBeChem:PAC xref: PMID:12147706 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:15057459 {source="Europe PMC"} xref: PMID:15506622 {source="Europe PMC"} xref: PMID:15646820 {source="Europe PMC"} xref: PMID:17622769 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:24587751 {source="Europe PMC"} xref: PMID:24631718 {source="Europe PMC"} xref: PMID:7544181 {source="Europe PMC"} xref: PMID:7716788 {source="Europe PMC"} xref: Reaxys:1099647 {source="Reaxys"} xref: Wikipedia:Phenylacetic_acid xref: YMDB:YMDB00891 is_a: CHEBI:25978 ! phenylacetic acids relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35219 ! plant growth retardant relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76956 ! Aspergillus metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:90318 ! EC 6.4.1.1 (pyruvate carboxylase) inhibitor relationship: is_conjugate_acid_of CHEBI:18401 ! phenylacetate 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/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLJVXDMOQOGPHL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.14792" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Cc1ccccc1" xsd:string [Term] id: CHEBI:30746 name: benzoic acid namespace: chebi_ontology alt_id: CHEBI:22722 alt_id: CHEBI:3029 alt_id: CHEBI:41051 def: "A compound comprising a benzene ring core carrying a carboxylic acid substituent." [] comment: LanguaL term definition: Food additive; technological purpose(s): preservative. subset: 3_STAR synonym: "acide benzoique" RELATED [ChEBI] synonym: "Aromatic carboxylic acid" RELATED [KEGG_COMPOUND] synonym: "Benzenecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "Benzeneformic acid" RELATED [HMDB] synonym: "Benzenemethanoic acid" RELATED [HMDB] synonym: "Benzoesaeure" RELATED [ChEBI] synonym: "BENZOIC ACID" EXACT [PDBeChem] synonym: "Benzoic acid" EXACT [KEGG_COMPOUND] synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Dracylic acid" RELATED [KEGG_COMPOUND] synonym: "E210" RELATED [ChEBI] synonym: "Phenylcarboxylic acid" RELATED [HMDB] synonym: "Phenylformic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:636131 {source="Beilstein"} xref: CAS:65-85-0 {source="KEGG COMPOUND"} xref: CAS:65-85-0 {source="NIST Chemistry WebBook"} xref: CAS:65-85-0 {source="ChemIDplus"} xref: Codex:\:210 xref: Drug_Central:4664 {source="DrugCentral"} xref: DrugBank:DB03793 xref: Europe:\:210 xref: Gmelin:2946 {source="Gmelin"} xref: HMDB:HMDB0001870 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3013 xref: KEGG:C00180 xref: KEGG:C00539 xref: KEGG:D00038 xref: KNApSAcK:C00000207 xref: LINCS:LSM-37118 xref: MetaCyc:BENZOATE xref: PDBeChem:BEZ xref: PMID:16728954 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:18314336 {source="Europe PMC"} xref: PPDB:1475 xref: Reaxys:636131 {source="Reaxys"} xref: Wikipedia:Benzoic_Acid xref: YMDB:YMDB02301 is_a: CHEBI:22723 ! benzoic acids is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:64996 ! EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor relationship: has_role CHEBI:65001 ! EC 3.1.1.3 (triacylglycerol lipase) inhibitor relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:16150 ! benzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O2" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WPYMKLBDIGXBTP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccccc1" xsd:string property_value: IAO:0000118 "benzoic acid" 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:30751 name: formic acid namespace: chebi_ontology alt_id: CHEBI:24082 alt_id: CHEBI:42460 alt_id: CHEBI:5145 def: "The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects." [] subset: 3_STAR synonym: "Acide formique" RELATED [ChemIDplus] synonym: "Ameisensaeure" RELATED [ChemIDplus] synonym: "aminic acid" RELATED [ChemIDplus] synonym: "bilorin" RELATED [ChemIDplus] synonym: "FORMIC ACID" EXACT [PDBeChem] synonym: "Formic acid" EXACT [KEGG_COMPOUND] synonym: "formic acid" EXACT IUPAC_NAME [IUPAC] synonym: "formylic acid" RELATED [ChemIDplus] synonym: "H-COOH" RELATED [IUPAC] synonym: "HCO2H" RELATED [ChEBI] synonym: "HCOOH" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen carboxylic acid" RELATED [ChemIDplus] synonym: "Methanoic acid" RELATED [KEGG_COMPOUND] synonym: "methoic acid" RELATED [ChEBI] xref: Beilstein:1209246 {source="Beilstein"} xref: BPDB:1749 xref: CAS:64-18-6 {source="NIST Chemistry WebBook"} xref: CAS:64-18-6 {source="ChemIDplus"} xref: CAS:64-18-6 {source="KEGG COMPOUND"} xref: DrugBank:DB01942 xref: Gmelin:1008 {source="Gmelin"} xref: HMDB:HMDB0000142 xref: KEGG:C00058 xref: KNApSAcK:C00001182 xref: LIPID_MAPS_instance:LMFA01010040 {source="LIPID MAPS"} xref: MetaCyc:FORMATE xref: Patent:CN101481304 xref: PDBeChem:FMT xref: PMID:12591956 {source="Europe PMC"} xref: PMID:14637377 {source="Europe PMC"} xref: PMID:15811469 {source="Europe PMC"} xref: PMID:16120414 {source="Europe PMC"} xref: PMID:16185830 {source="Europe PMC"} xref: PMID:16222862 {source="Europe PMC"} xref: PMID:16230297 {source="Europe PMC"} xref: PMID:16445901 {source="Europe PMC"} xref: PMID:16465784 {source="Europe PMC"} xref: PMID:18034701 {source="Europe PMC"} xref: PMID:18397576 {source="Europe PMC"} xref: PMID:22080171 {source="Europe PMC"} xref: PMID:22280475 {source="Europe PMC"} xref: PMID:22304812 {source="Europe PMC"} xref: PMID:22385261 {source="Europe PMC"} xref: PMID:22447125 {source="Europe PMC"} xref: PMID:22483350 {source="Europe PMC"} xref: PMID:22499553 {source="Europe PMC"} xref: PMID:22540994 {source="Europe PMC"} xref: PMID:22606986 {source="Europe PMC"} xref: PMID:22622393 {source="Europe PMC"} xref: PMID:3946945 {source="Europe PMC"} xref: PMID:7361809 {source="Europe PMC"} xref: Reaxys:1209246 {source="Reaxys"} xref: Wikipedia:Formic_acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:74783 ! astringent relationship: is_conjugate_acid_of CHEBI:15740 ! formate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDAGIHXWWSANSR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.02538" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(O)=O" xsd:string [Term] id: CHEBI:30762 name: salicylate namespace: chebi_ontology alt_id: CHEBI:15061 alt_id: CHEBI:26595 def: "A monohydroxybenzoate that is the conjugate base of salicylic acid." [] subset: 3_STAR synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus] synonym: "o-hydroxybenzoate" RELATED [ChemIDplus] synonym: "sal" RELATED [IUPAC] synonym: "Salicylate" EXACT [KEGG_COMPOUND] synonym: "salicylate" EXACT [UniProt] xref: Beilstein:3605209 {source="Beilstein"} xref: CAS:63-36-5 {source="ChemIDplus"} xref: Gmelin:3417 {source="Gmelin"} xref: KEGG:C00805 xref: PMID:16669002 {source="Europe PMC"} xref: PMID:16934829 {source="Europe PMC"} xref: Reaxys:3605209 {source="Reaxys"} xref: UM-BBD_compID:c0043 {source="UM-BBD"} is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:16914 ! salicylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGSDEFSMJLZEOE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.02442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1C([O-])=O" xsd:string [Term] id: CHEBI:30763 name: 4-hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:1858 alt_id: CHEBI:20398 alt_id: CHEBI:44949 def: "A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." [] subset: 3_STAR synonym: "4-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-Hydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "P-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "p-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-salicylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:970950 {source="Beilstein"} xref: CAS:99-96-7 {source="NIST Chemistry WebBook"} xref: CAS:99-96-7 {source="ChemIDplus"} xref: CAS:99-96-7 {source="KEGG COMPOUND"} xref: DrugBank:DB04242 xref: ECMDB:ECMDB00500 xref: Gmelin:3102 {source="Gmelin"} xref: HMDB:HMDB0000500 xref: KEGG:C00156 xref: KNApSAcK:C00000856 xref: PDBeChem:PHB xref: PMID:17185273 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24128482 {source="Europe PMC"} xref: PMID:24236566 {source="Europe PMC"} xref: Reaxys:970950 {source="Reaxys"} xref: Wikipedia:4-Hydroxybenzoic_acid xref: YMDB:YMDB00495 is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:17879 ! 4-hydroxybenzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FJKROLUGYXJWQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.12074" 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)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:30768 name: propionic acid namespace: chebi_ontology alt_id: CHEBI:26304 alt_id: CHEBI:45227 alt_id: CHEBI:8476 def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." [] comment: LanguaL term definition: Food additive; technological purpose(s): preservative. subset: 3_STAR synonym: "acide propanoique" RELATED [ChEBI] synonym: "acide propionique" RELATED [NIST_Chemistry_WebBook] synonym: "carboxyethane" RELATED [ChemIDplus] synonym: "CH3-CH2-COOH" RELATED [IUPAC] synonym: "ethanecarboxylic acid" RELATED [ChemIDplus] synonym: "ethylformic acid" RELATED [ChemIDplus] synonym: "metacetonic acid" RELATED [ChemIDplus] synonym: "methylacetic acid" RELATED [ChemIDplus] synonym: "PA" RELATED [ChEBI] synonym: "PROPANOIC ACID" RELATED [PDBeChem] synonym: "Propanoic acid" RELATED [KEGG_COMPOUND] synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "propioic acid" RELATED [LIPID_MAPS] synonym: "Propionic acid" EXACT [KEGG_COMPOUND] synonym: "propionic acid" EXACT [IUPAC] synonym: "propionic acid" RELATED [] synonym: "Propionsaeure" RELATED [ChEBI] synonym: "propoic acid" RELATED [ChEBI] synonym: "pseudoacetic acid" RELATED [ChemIDplus] xref: Beilstein:506071 {source="Beilstein"} xref: CAS:79-09-4 {source="KEGG COMPOUND"} xref: CAS:79-09-4 {source="NIST Chemistry WebBook"} xref: CAS:79-09-4 {source="ChemIDplus"} xref: Codex:\:280 xref: DrugBank:DB03766 xref: Europe:\:280 xref: Gmelin:1821 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3227 xref: KEGG:C00163 xref: KEGG:D02310 xref: LIPID_MAPS_instance:LMFA01010003 {source="LIPID MAPS"} xref: PDBeChem:PPI xref: PMID:15868474 {source="Europe PMC"} xref: PMID:1628870 {source="Europe PMC"} xref: PMID:16763906 {source="Europe PMC"} xref: PPDB:1341 is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid relationship: has_role CHEBI:86327 ! antifungal drug relationship: is_conjugate_acid_of CHEBI:17272 ! propionate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBDQKXXYIPTUBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.07850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(O)=O" xsd:string property_value: IAO:0000118 "propionic 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:30772 name: butyric acid namespace: chebi_ontology alt_id: CHEBI:113450 alt_id: CHEBI:22948 alt_id: CHEBI:3234 alt_id: CHEBI:41208 def: "A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group." [] subset: 3_STAR synonym: "1-butanoic acid" RELATED [HMDB] synonym: "1-butyric acid" RELATED [HMDB] synonym: "1-propanecarboxylic acid" RELATED [MetaCyc] synonym: "4:0" RELATED [ChEBI] synonym: "acide butanoique" RELATED [IUPAC] synonym: "acide butyrique" RELATED [ChEBI] synonym: "butanic acid" RELATED [ChEBI] synonym: "Butanoate" RELATED [KEGG_COMPOUND] synonym: "BUTANOIC ACID" RELATED [PDBeChem] synonym: "Butanoic acid" RELATED [KEGG_COMPOUND] synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "butoic acid" RELATED [ChEBI] synonym: "Buttersaeure" RELATED [ChEBI] synonym: "Butyric acid" EXACT [KEGG_COMPOUND] synonym: "butyric acid" EXACT [IUPAC] synonym: "C4:0" RELATED [ChEBI] synonym: "CH3-[CH2]2-COOH" RELATED [IUPAC] synonym: "ethylacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-butanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-butyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "propanecarboxylic acid" RELATED [HMDB] synonym: "propylformic acid" RELATED [MetaCyc] xref: Beilstein:906770 {source="Beilstein"} xref: CAS:107-92-6 {source="ChemIDplus"} xref: CAS:107-92-6 {source="NIST Chemistry WebBook"} xref: CAS:107-92-6 {source="KEGG COMPOUND"} xref: DrugBank:DB03568 xref: Gmelin:26242 {source="Gmelin"} xref: HMDB:HMDB0000039 xref: KEGG:C00246 xref: KNApSAcK:C00001180 xref: LIPID_MAPS_instance:LMFA01010004 {source="LIPID MAPS"} xref: MetaCyc:BUTYRIC_ACID xref: PDBeChem:BUA xref: PMID:10736622 {source="Europe PMC"} xref: PMID:10956204 {source="ChEMBL"} xref: PMID:11201044 {source="Europe PMC"} xref: PMID:11208715 {source="Europe PMC"} xref: PMID:11238216 {source="Europe PMC"} xref: PMID:11305323 {source="Europe PMC"} xref: PMID:12068484 {source="Europe PMC"} xref: PMID:13678314 {source="Europe PMC"} xref: PMID:14962641 {source="Europe PMC"} xref: PMID:1542095 {source="ChEMBL"} xref: PMID:15809727 {source="Europe PMC"} xref: PMID:15810631 {source="Europe PMC"} xref: PMID:15938880 {source="Europe PMC"} xref: PMID:19318247 {source="Europe PMC"} xref: PMID:19366864 {source="Europe PMC"} xref: PMID:19703412 {source="Europe PMC"} xref: PMID:21699495 {source="Europe PMC"} xref: PMID:22038864 {source="Europe PMC"} xref: PMID:22194341 {source="Europe PMC"} xref: PMID:22322557 {source="Europe PMC"} xref: PMID:22339023 {source="Europe PMC"} xref: PMID:22466881 {source="Europe PMC"} xref: Reaxys:906770 {source="Reaxys"} xref: Wikipedia:Butyric_acid is_a: CHEBI:140601 ! fatty acid 4:0 is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: is_conjugate_acid_of CHEBI:17968 ! butyrate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FERIUCNNQQJTOY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.10510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC(O)=O" xsd:string [Term] id: CHEBI:30775 name: fluoroacetic acid namespace: chebi_ontology alt_id: CHEBI:24065 alt_id: CHEBI:5114 def: "A haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine." [] subset: 3_STAR synonym: "acide-monofluoracetique" RELATED [ChemIDplus] synonym: "Cymonic acid" RELATED [KEGG_COMPOUND] synonym: "Fluoroacetic acid" EXACT [KEGG_COMPOUND] synonym: "fluoroacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Gifblaar poison" RELATED [KEGG_COMPOUND] synonym: "HFA" RELATED [KEGG_COMPOUND] synonym: "Monofluoressigsaure" RELATED [ChemIDplus] synonym: "monofluoroacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "UN 2642" RELATED [KEGG_COMPOUND] xref: Beilstein:1739053 {source="Beilstein"} xref: CAS:144-49-0 {source="NIST Chemistry WebBook"} xref: CAS:144-49-0 {source="ChemIDplus"} xref: CAS:144-49-0 {source="KEGG COMPOUND"} xref: Gmelin:25730 {source="Gmelin"} xref: KEGG:C06108 xref: KNApSAcK:C00001196 xref: PDBeChem:FAH xref: PMID:17141253 {source="Europe PMC"} xref: PMID:17425556 {source="Europe PMC"} xref: PMID:18803668 {source="Europe PMC"} xref: PMID:19069133 {source="Europe PMC"} xref: PMID:19279811 {source="Europe PMC"} xref: PMID:21411227 {source="Europe PMC"} xref: Reaxys:1739053 {source="Reaxys"} xref: Wikipedia:Fluoroacetic_acid is_a: CHEBI:16277 ! haloacetic acid is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:62608 ! EC 4.2.1.3 (aconitate hydratase) inhibitor relationship: is_conjugate_acid_of CHEBI:18172 ! fluoroacetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3FO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QEWYKACRFQMRMB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.04242" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.01171" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CF" xsd:string [Term] id: CHEBI:30776 name: hexanoic acid namespace: chebi_ontology alt_id: CHEBI:24571 alt_id: CHEBI:40213 alt_id: CHEBI:5702 def: "A C6, straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "1-hexanoic acid" RELATED [ChemIDplus] synonym: "1-pentanecarboxylic acid" RELATED [ChemIDplus] synonym: "6:0" RELATED [ChEBI] synonym: "butylacetic acid" RELATED [ChemIDplus] synonym: "C6:0" RELATED [ChEBI] synonym: "caproic acid" RELATED [ChEBI] synonym: "capronic acid" RELATED [NIST_Chemistry_WebBook] synonym: "CH3-[CH2]4-COOH" RELATED [IUPAC] synonym: "Hexanoate" RELATED [KEGG_COMPOUND] synonym: "HEXANOIC ACID" EXACT [PDBeChem] synonym: "Hexanoic acid" EXACT [KEGG_COMPOUND] synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Hexylic acid" RELATED [KEGG_COMPOUND] synonym: "n-Caproic acid" RELATED [KEGG_COMPOUND] synonym: "n-hexanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-hexoic acid" RELATED [ChemIDplus] synonym: "n-hexylic acid" RELATED [ChemIDplus] synonym: "Pentanecarboxylic acid" RELATED [ChemIDplus] synonym: "pentiformic acid" RELATED [ChemIDplus] synonym: "pentylformic acid" RELATED [ChemIDplus] xref: Beilstein:773837 {source="Beilstein"} xref: CAS:142-62-1 {source="NIST Chemistry WebBook"} xref: CAS:142-62-1 {source="KEGG COMPOUND"} xref: CAS:142-62-1 {source="ChemIDplus"} xref: ECMDB:ECMDB21229 xref: Gmelin:185066 {source="Gmelin"} xref: HMDB:HMDB0000535 xref: KEGG:C01585 xref: KNApSAcK:C00001218 xref: LIPID_MAPS_instance:LMFA01010006 {source="LIPID MAPS"} xref: MetaCyc:HEXANOATE xref: PDBeChem:6NA xref: PMID:10685018 {source="Europe PMC"} xref: PMID:1556177 {source="Europe PMC"} xref: PMID:24357269 {source="Europe PMC"} xref: PMID:24924750 {source="Europe PMC"} xref: Reaxys:773837 {source="Reaxys"} xref: Wikipedia:Hexanoic_acid xref: YMDB:YMDB01424 is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17120 ! hexanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O2" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FUZZWVXGSFPDMH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(O)=O" xsd:string [Term] id: CHEBI:30780 name: maleate(2-) namespace: chebi_ontology alt_id: CHEBI:14559 alt_id: CHEBI:25118 def: "A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-)" [] subset: 3_STAR synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC] synonym: "male" RELATED [IUPAC] synonym: "maleate" RELATED [UniProt] xref: Beilstein:3588415 {source="Beilstein"} xref: Gmelin:49853 {source="Gmelin"} xref: Reaxys:3588415 {source="Reaxys"} is_a: CHEBI:132951 ! maleate is_a: CHEBI:36180 ! butenedioate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:37156 ! maleate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UPHRSURJSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.05628" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.99641" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)\\C=C/C([O-])=O" xsd:string [Term] id: CHEBI:30794 name: malonic acid namespace: chebi_ontology alt_id: CHEBI:25132 alt_id: CHEBI:44060 alt_id: CHEBI:6660 def: "An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group." [] subset: 3_STAR synonym: "H2malo" RELATED [IUPAC] synonym: "HOOC-CH2-COOH" RELATED [IUPAC] synonym: "MALONIC ACID" EXACT [PDBeChem] synonym: "Malonic acid" EXACT [KEGG_COMPOUND] synonym: "Propanedioic acid" RELATED [KEGG_COMPOUND] synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1751370 {source="Beilstein"} xref: CAS:141-82-2 {source="NIST Chemistry WebBook"} xref: CAS:141-82-2 {source="ChemIDplus"} xref: CAS:141-82-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02175 xref: Gmelin:2550 {source="Gmelin"} xref: HMDB:HMDB0000691 xref: KEGG:C00383 xref: KNApSAcK:C00001193 xref: LIPID_MAPS_instance:LMFA01170041 {source="LIPID MAPS"} xref: MetaCyc:MALONATE xref: PDBeChem:MLA xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1751370 {source="Reaxys"} xref: Wikipedia:Malonic_acid is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:30795 ! malonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H4O4" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFOBLEOULBTSOW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.01096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC(O)=O" xsd:string [Term] id: CHEBI:30795 name: malonate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC] synonym: "Hmalo" RELATED [IUPAC] synonym: "HOOC-CH2-COO(-)" RELATED [ChEBI] synonym: "Malonic acid, conjugate base" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3904186 {source="Beilstein"} xref: Gmelin:324637 {source="Gmelin"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:15792 ! malonate(2-) relationship: is_conjugate_base_of CHEBI:30794 ! malonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3O4" 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-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFOBLEOULBTSOW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "103.05352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.00368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CC([O-])=O" xsd:string [Term] id: CHEBI:30800 name: phthalate(1-) namespace: chebi_ontology def: "A phthalate that is the conjugate base of phthalic acid." [] subset: 3_STAR synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen phthalate" RELATED [ChEBI] xref: Beilstein:1876115 {source="Beilstein"} xref: Gmelin:328025 {source="Gmelin"} xref: Reaxys:1876115 {source="Reaxys"} is_a: CHEBI:26092 ! phthalate is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:17563 ! phthalate(2-) relationship: is_conjugate_base_of CHEBI:29069 ! phthalic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5O4" 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-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNGIFLGASWRNHJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.12290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.01933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1ccccc1C([O-])=O" xsd:string [Term] id: CHEBI:30802 name: isophthalic acid namespace: chebi_ontology def: "A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids." [] subset: 3_STAR synonym: "benzene-1,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "IPA" RELATED [NIST_Chemistry_WebBook] synonym: "m-benzenedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "meta-benzenedicarboxylic acid" RELATED [ChEBI] xref: Beilstein:1909332 {source="Beilstein"} xref: CAS:121-91-5 {source="NIST Chemistry WebBook"} xref: CAS:121-91-5 {source="ChemIDplus"} xref: Gmelin:27618 {source="Gmelin"} xref: MetaCyc:CPD0-1267 xref: PMID:24101250 {source="Europe PMC"} xref: Reaxys:1909332 {source="Reaxys"} xref: Wikipedia:Isophthalic_acid is_a: CHEBI:26094 ! benzenedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:30804 ! isophthalate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQVIHTHCMHWDBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.13084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.02661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccc(c1)C(O)=O" xsd:string [Term] id: CHEBI:30803 name: isophthalate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "1,3-benzenedicarboxylate" RELATED [ChEBI] synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "isophthalate" RELATED [IUPAC] synonym: "isophthalate" RELATED [UniProt] xref: Beilstein:3906186 {source="Beilstein"} xref: Gmelin:328933 {source="Gmelin"} is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:30804 ! isophthalate(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)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQVIHTHCMHWDBS-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)c1cccc(c1)C([O-])=O" xsd:string [Term] id: CHEBI:30804 name: isophthalate(1-) namespace: chebi_ontology def: "A dicarboxylic acid monoanion that is the conjugate base of isophthalic acid." [] subset: 3_STAR synonym: "3-carboxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen isophthalate" RELATED [IUPAC] xref: Gmelin:1947083 {source="Gmelin"} xref: MetaCyc:CPD0-1267 is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:30803 ! isophthalate(2-) relationship: is_conjugate_base_of CHEBI:30802 ! isophthalic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQVIHTHCMHWDBS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.12290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.01933" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccc(c1)C([O-])=O" xsd:string [Term] id: CHEBI:30805 name: dodecanoic acid namespace: chebi_ontology alt_id: CHEBI:23864 alt_id: CHEBI:23865 alt_id: CHEBI:41882 alt_id: CHEBI:4680 def: "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil." [] subset: 3_STAR synonym: "1-undecanecarboxylic acid" RELATED [DrugBank] synonym: "ABL" RELATED [DrugBank] synonym: "C12 fatty acid" RELATED [DrugBank] synonym: "C12:0" RELATED [ChEBI] synonym: "CH3-[CH2]10-COOH" RELATED [IUPAC] synonym: "Coconut oil fatty acids" RELATED [DrugBank] synonym: "DAO" RELATED [DrugBank] synonym: "Dodecanoic acid" EXACT [KEGG_COMPOUND] synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "dodecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Dodecylcarboxylate" RELATED [KEGG_COMPOUND] synonym: "Dodecylic acid" RELATED [DrugBank] synonym: "Duodecyclic acid" RELATED [DrugBank] synonym: "Duodecylic acid" RELATED [DrugBank] synonym: "LAURIC ACID" RELATED [PDBeChem] synonym: "Lauric acid" RELATED [KEGG_COMPOUND] synonym: "lauric acid" RELATED [ChEBI] synonym: "Laurinsaeure" RELATED [DrugBank] synonym: "Laurinsaeure" RELATED [ChEBI] synonym: "Laurostearic acid" RELATED [DrugBank] synonym: "N-dodecanoic acid" RELATED [DrugBank] synonym: "n-dodecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Undecane-1-carboxylic acid" RELATED [DrugBank] synonym: "Vulvic acid" RELATED [DrugBank] xref: Beilstein:1099477 {source="Beilstein"} xref: CAS:143-07-7 {source="ChemIDplus"} xref: CAS:143-07-7 {source="NIST Chemistry WebBook"} xref: CAS:143-07-7 {source="KEGG COMPOUND"} xref: Drug_Central:4642 {source="DrugCentral"} xref: DrugBank:DB03017 xref: Gmelin:103520 {source="Gmelin"} xref: HMDB:HMDB0000638 xref: KEGG:C02679 xref: KNApSAcK:C00001221 xref: LIPID_MAPS_instance:LMFA01010012 {source="LIPID MAPS"} xref: MetaCyc:DODECANOATE xref: PDBeChem:DAO xref: PMID:19387482 {source="Europe PMC"} xref: PMID:26884207 {source="Europe PMC"} xref: Reaxys:1099477 {source="Reaxys"} xref: UM-BBD_compID:c0566 {source="UM-BBD"} xref: Wikipedia:Lauric_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:28817 ! dodecane relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:18262 ! dodecanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "POULHZVOKOAJMA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.31780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "200.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:30807 name: tetradecanoate namespace: chebi_ontology alt_id: CHEBI:35292 def: "A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "1-tetradecanecarboxylate" RELATED [ChEBI] synonym: "CH3-[CH2]12-COO(-)" RELATED [IUPAC] synonym: "myristate" RELATED [ChEBI] synonym: "n-tetradecan-1-oate" RELATED [ChEBI] synonym: "n-tetradecoate" RELATED [ChEBI] synonym: "Tetradecanoate" EXACT [KEGG_COMPOUND] synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "tetradecanoate" EXACT [UniProt] synonym: "tetradecoate" RELATED [ChEBI] xref: Beilstein:3589340 {source="Beilstein"} xref: Gmelin:335122 {source="Gmelin"} xref: KEGG:C06424 xref: Reaxys:3589340 {source="Reaxys"} is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:76619 ! omega-methyl fatty acid anion is_a: CHEBI:76928 ! 2,3-saturated fatty acid(1-) is_a: CHEBI:78121 ! fatty acid anion 14:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28875 ! tetradecanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H27O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUNFSRHWOTWDNC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.20165" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCCCC)CCCCC([O-])=O" xsd:string [Term] id: CHEBI:30813 name: decanoic acid namespace: chebi_ontology alt_id: CHEBI:23572 alt_id: CHEBI:41906 alt_id: CHEBI:4347 def: "A C10, straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "1-nonanecarboxylic acid" RELATED [ChemIDplus] synonym: "10:0" RELATED [ChEBI] synonym: "C10:0" RELATED [ChEBI] synonym: "capric acid" RELATED [ChEBI] synonym: "caprinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "CH3-[CH2]8-COOH" RELATED [IUPAC] synonym: "Decanoate" RELATED [KEGG_COMPOUND] synonym: "DECANOIC ACID" EXACT [PDBeChem] synonym: "Decanoic acid" EXACT [KEGG_COMPOUND] synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "decoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Decylic acid" RELATED [KEGG_COMPOUND] synonym: "Dekansaeure" RELATED [ChEBI] synonym: "Kaprinsaeure" RELATED [ChEBI] synonym: "n-Capric acid" RELATED [KEGG_COMPOUND] synonym: "n-decanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-decoic acid" RELATED [ChemIDplus] synonym: "n-decylic acid" RELATED [ChemIDplus] xref: Beilstein:1754556 {source="Beilstein"} xref: CAS:334-48-5 {source="KEGG COMPOUND"} xref: CAS:334-48-5 {source="ChemIDplus"} xref: CAS:334-48-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03600 xref: ECMDB:ECMDB21204 xref: Gmelin:69184 {source="Gmelin"} xref: HMDB:HMDB0000511 xref: KEGG:C01571 xref: KNApSAcK:C00001213 xref: LIPID_MAPS_instance:LMFA01010010 {source="LIPID MAPS"} xref: MetaCyc:CPD-3617 xref: PDBeChem:DKA xref: PMID:19168249 {source="Europe PMC"} xref: PMID:20661498 {source="Europe PMC"} xref: PMID:24284257 {source="Europe PMC"} xref: PMID:24357269 {source="Europe PMC"} xref: YMDB:YMDB00677 is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:41808 ! decane relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:27689 ! decanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H20O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHVNFZFCNZKVNT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.265" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.14633" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCCC)CCC(=O)O" xsd:string [Term] id: CHEBI:30823 name: oleate namespace: chebi_ontology alt_id: CHEBI:14684 alt_id: CHEBI:25663 def: "A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group." [] subset: 3_STAR synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "(9Z)-octadecenoate" RELATED [UniProt] synonym: "(Z)-9-octadecenoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "cis-9-octadecenoate" RELATED [CBN] synonym: "Oleat" RELATED [ChEBI] synonym: "oleic acid anion" RELATED [ChEBI] xref: Beilstein:1913148 {source="Beilstein"} xref: CAS:115-06-0 {source="ChemIDplus"} xref: Gmelin:344067 {source="Gmelin"} xref: PMID:12429352 {source="Europe PMC"} xref: Reaxys:1913148 {source="Reaxys"} is_a: CHEBI:132944 ! octadec-9-enoate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:16196 ! oleic 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/b10-9-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-KTKRTIGZSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "281.45342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.24860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:30879 name: alcohol namespace: chebi_ontology alt_id: CHEBI:13804 alt_id: CHEBI:22288 alt_id: CHEBI:2553 def: "A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom." [] subset: 3_STAR synonym: "Alcohol" EXACT [KEGG_COMPOUND] synonym: "alcohols" EXACT IUPAC_NAME [IUPAC] synonym: "an alcohol" RELATED [UniProt] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3324 xref: KEGG:C00069 is_a: CHEBI:33822 ! organic hydroxy compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[*]" xsd:string property_value: IAO:0000118 "alcohol" 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:30898 name: naphthalene-2,7-disulfonic acid namespace: chebi_ontology def: "A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring." [] subset: 3_STAR synonym: "2,7-naphthalenedisulfonic acid" RELATED [ChemIDplus] synonym: "Ebert-Merz alpha-acid" RELATED [ChEBI] synonym: "naphthalene-2,7-disulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "naphthalene-2,7-disulphonic acid" RELATED [ChemIDplus] xref: Beilstein:2221087 {source="Beilstein"} xref: CAS:92-41-1 {source="ChemIDplus"} xref: Reaxys:2221087 {source="Reaxys"} is_a: CHEBI:36336 ! naphthalenesulfonic acid 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 "C10H8O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VILFVXYKHXVYAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.29892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.97623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O" xsd:string [Term] id: CHEBI:3090 name: bicalutamide namespace: chebi_ontology alt_id: CHEBI:91617 def: "A racemate comprising of equal amounts of (R)-bicalutamide and (S)-bicalutamide. It is an oral non-steroidal antiandrogen used in the treatment of prostate cancer and hirsutism." [] subset: 3_STAR synonym: "(+-)-bicalutamide" RELATED [ChEBI] synonym: "(RS)-4'-cyano-alpha',alpha',alpha',-trifluoro-3-(4-fluorophenylsulphonyl)-2-hydroxy-2-methylpropiono-m-toluidide" RELATED [ChEBI] synonym: "(RS)-bicalutamide" RELATED [ChEBI] synonym: "Bicadex" RELATED BRAND_NAME [ChEBI] synonym: "Bical" RELATED BRAND_NAME [ChEBI] synonym: "Bicalox" RELATED BRAND_NAME [ChEBI] synonym: "bicalutamida" RELATED INN [WHO_MedNet] synonym: "bicalutamide" RELATED INN [WHO_MedNet] synonym: "bicalutamidum" RELATED INN [WHO_MedNet] synonym: "Bicamide" RELATED BRAND_NAME [ChEBI] synonym: "Bicatlon" RELATED BRAND_NAME [ChEBI] synonym: "Bicusan" RELATED BRAND_NAME [ChEBI] synonym: "Binabic" RELATED BRAND_NAME [ChEBI] synonym: "Bypro" RELATED BRAND_NAME [ChEBI] synonym: "Calumid" RELATED BRAND_NAME [ChEBI] synonym: "Calutide" RELATED BRAND_NAME [LINCS] synonym: "Calutol" RELATED BRAND_NAME [ChEBI] synonym: "Casodex" RELATED BRAND_NAME [DrugBank] synonym: "Cosudex" RELATED BRAND_NAME [LINCS] synonym: "ICI 176,334" RELATED [ChemIDplus] synonym: "ICI 176334" RELATED [ChemIDplus] synonym: "ICI-176334" RELATED [DrugBank] synonym: "Kalumid" RELATED BRAND_NAME [LINCS] synonym: "Ormandyl" RELATED BRAND_NAME [ChEBI] synonym: "rac-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC] synonym: "racemic bicalutamide" RELATED [ChEBI] xref: Beilstein:5364666 {source="Beilstein"} xref: CAS:90357-06-5 {source="NIST Chemistry WebBook"} xref: CAS:90357-06-5 {source="ChemIDplus"} xref: Drug_Central:367 {source="DrugCentral"} xref: DrugBank:DB01128 xref: HMDB:HMDB0015260 xref: KEGG:C08160 xref: KEGG:D00961 xref: LINCS:LSM-1437 xref: Patent:EP100172 xref: Patent:US4636505 xref: PMID:11915584 {source="Europe PMC"} xref: PMID:12015321 {source="Europe PMC"} xref: PMID:12017896 {source="Europe PMC"} xref: PMID:12421104 {source="Europe PMC"} xref: PMID:12959312 {source="Europe PMC"} xref: PMID:15509184 {source="Europe PMC"} xref: PMID:17313204 {source="Europe PMC"} xref: PMID:18062751 {source="Europe PMC"} xref: PMID:19194583 {source="Europe PMC"} xref: PMID:23527766 {source="Europe PMC"} xref: PMID:30784326 {source="Europe PMC"} xref: PMID:31099426 {source="Europe PMC"} xref: Reaxys:5364666 {source="Reaxys"} xref: Wikipedia:Bicalutamide is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:144094 ! (S)-bicalutamide relationship: has_part CHEBI:39589 ! (R)-bicalutamide relationship: has_role CHEBI:35497 ! androgen antagonist relationship: has_role CHEBI:35610 ! antineoplastic agent 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 "C18H14F4N2O4S" 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 [Term] id: CHEBI:30911 name: glucitol namespace: chebi_ontology alt_id: CHEBI:15093 alt_id: CHEBI:26724 alt_id: CHEBI:26726 alt_id: CHEBI:33795 alt_id: CHEBI:33796 alt_id: CHEBI:9201 comment: LanguaL term definition: Food additive; technological purpose(s): bulking agent, humectant, sequestrant, stabilizer, sweetener. subset: 3_STAR synonym: "glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "gulitol" RELATED [ChEBI] synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "Sorbitol" RELATED [KEGG_COMPOUND] synonym: "sorbitol" RELATED [] xref: Beilstein:1721909 {source="Beilstein"} xref: Codex:\:420 xref: Codex:\:420(i) xref: Europe:\:420 xref: Gmelin:83165 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3285 xref: http://www.langual.org/langual_thesaurus.asp?termid=B4427 xref: http://www.langual.org/langual_thesaurus.asp?termid=C0281 xref: Wikipedia:Sorbitol is_a: CHEBI:17634 ! D-glucose is_a: CHEBI:24583 ! hexitol is_a: FOODON:03412972 ! food additive 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 "C6H14O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.172" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07904" xsd:string property_value: IAO:0000118 "sorbitol" xsd:string property_value: IAO:0000118 "sorbitol as food source" xsd:string property_value: IAO:0000118 "sorbitols" xsd:string property_value: IAO:0000118 "sorbitols as food source" 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:3093 name: bifenthrin namespace: chebi_ontology def: "A carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol." [] subset: 3_STAR synonym: "(2-methyl-[1,1'-biphenyl]-3-yl)methyl rel-(1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Bifenthrin" EXACT [KEGG_COMPOUND] synonym: "Biphenthrin" RELATED [ChemIDplus] xref: Beilstein:8512305 {source="Beilstein"} xref: CAS:82657-04-3 {source="KEGG COMPOUND"} xref: CAS:82657-04-3 {source="ChemIDplus"} xref: KEGG:C10980 xref: PMID:19950221 {source="Europe PMC"} xref: PMID:20563640 {source="Europe PMC"} xref: PMID:21104824 {source="Europe PMC"} xref: PMID:21246035 {source="Europe PMC"} xref: PMID:21360666 {source="Europe PMC"} xref: PMID:21370390 {source="Europe PMC"} xref: PMID:21394881 {source="Europe PMC"} xref: PMID:21503692 {source="Europe PMC"} xref: PMID:21520766 {source="Europe PMC"} xref: PMID:21563678 {source="Europe PMC"} xref: PMID:21635642 {source="Europe PMC"} xref: PMID:21718662 {source="Europe PMC"} xref: PMID:21735922 {source="Europe PMC"} xref: PMID:21770011 {source="Europe PMC"} xref: PMID:21819079 {source="Europe PMC"} is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39103 ! cis-chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H22ClF3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OMFRMAHOUUJSGP-IRHGGOMRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "422.86749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "422.12604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1" xsd:string [Term] id: CHEBI:3095 name: biguanide namespace: chebi_ontology subset: 3_STAR synonym: "1,2,3-triimidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC] synonym: "Biguanide" EXACT [KEGG_COMPOUND] synonym: "biguanide" EXACT IUPAC_NAME [IUPAC] synonym: "H2N-C(=NH)-NH-C(=NH)-NH2" RELATED [IUPAC] synonym: "Hbig" RELATED [IUPAC] synonym: "imidodicarbonimidic diamide" RELATED [IUPAC] xref: Beilstein:507183 {source="Beilstein"} xref: CAS:56-03-1 {source="ChemIDplus"} xref: CAS:56-03-1 {source="KEGG COMPOUND"} xref: Gmelin:240093 {source="Gmelin"} xref: KEGG:C07672 is_a: CHEBI:24436 ! guanidines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNCOSPRUTUOJCJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.11068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.07015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NC(N)=N" xsd:string [Term] id: CHEBI:30956 name: trichloroacetic acid namespace: chebi_ontology alt_id: CHEBI:27095 alt_id: CHEBI:9684 def: "A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine." [] subset: 3_STAR synonym: "TCA" RELATED [NIST_Chemistry_WebBook] synonym: "TCA" RELATED [KEGG_COMPOUND] synonym: "trichloracetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Trichloressigsaeure" RELATED [ChEBI] synonym: "Trichloroacetic acid" EXACT [KEGG_COMPOUND] synonym: "trichloroacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "trichloroethanoic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:970119 {source="Beilstein"} xref: CAS:76-03-9 {source="KEGG COMPOUND"} xref: CAS:76-03-9 {source="ChemIDplus"} xref: CAS:76-03-9 {source="NIST Chemistry WebBook"} xref: Drug_Central:3627 {source="DrugCentral"} xref: Gmelin:2842 {source="Gmelin"} xref: KEGG:C11150 xref: KEGG:D08633 xref: MetaCyc:CPD-9675 xref: PMID:12573897 {source="Europe PMC"} xref: PMID:16298895 {source="Europe PMC"} xref: PMID:16815816 {source="Europe PMC"} xref: PMID:16901594 {source="Europe PMC"} xref: PMID:21269351 {source="Europe PMC"} xref: PMID:21332915 {source="Europe PMC"} xref: PMID:21457391 {source="Europe PMC"} xref: PMID:21497335 {source="Europe PMC"} xref: PMID:21523508 {source="Europe PMC"} xref: PMID:21529453 {source="Europe PMC"} xref: PMID:21549800 {source="Europe PMC"} xref: PMID:21716542 {source="Europe PMC"} xref: Reaxys:970119 {source="Reaxys"} xref: Wikipedia:Trichloroacetic_Acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:27455 ! trichloroacetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HCl3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNJBWRMUSHSURL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "163.38624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "161.90421" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:30958 name: Sudan I namespace: chebi_ontology subset: 3_STAR synonym: "1-(Phenylazo)-2-naphthalenol" RELATED [ChemIDplus] synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "1-Phenylazo-2-naphthol" RELATED [ChemIDplus] synonym: "1-phenylazo-beta-naphthol" RELATED [ChEBI] synonym: "benzeneazo-beta-naphthol" RELATED [ChemIDplus] synonym: "C.I. Solvent Yellow 14" RELATED [KEGG_COMPOUND] synonym: "Fast Oil Orange" RELATED [ChemIDplus] synonym: "Fast Orange" RELATED [ChemIDplus] synonym: "Grasal Orange" RELATED [ChemIDplus] synonym: "Soudan I" RELATED [ChemIDplus] synonym: "Spirit Orange" RELATED [ChemIDplus] xref: CAS:842-07-9 {source="ChemIDplus"} xref: CAS:842-07-9 {source="KEGG COMPOUND"} xref: KEGG:C19525 is_a: CHEBI:37533 ! azo compound relationship: has_functional_parent CHEBI:10432 ! 2-naphthol relationship: has_role CHEBI:37958 ! dye property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MRQIXHXHHPWVIL-ISLYRVAYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "248.27936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" xsd:string [Term] id: CHEBI:30965 name: oxetane namespace: chebi_ontology def: "A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom." [] subset: 3_STAR synonym: "1,3-epoxypropane" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-propylene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-trimethylene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "oxetane" EXACT IUPAC_NAME [IUPAC] synonym: "trimethylene oxide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:102382 {source="Beilstein"} xref: CAS:503-30-0 {source="ChemIDplus"} xref: CAS:503-30-0 {source="NIST Chemistry WebBook"} xref: Gmelin:239520 {source="Gmelin"} xref: PMID:23937240 {source="Europe PMC"} xref: PMID:24043139 {source="Europe PMC"} xref: PMID:24715520 {source="Europe PMC"} xref: Reaxys:102382 {source="Reaxys"} xref: Wikipedia:Oxetane is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38784 ! oxetanes 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/c1-2-4-3-1/h1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHHWIHXENZJRFG-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 "C1COC1" xsd:string [Term] id: CHEBI:30966 name: glycidol namespace: chebi_ontology alt_id: CHEBI:18722 alt_id: CHEBI:5459 subset: 3_STAR synonym: "(RS)-3-hydroxy-1,2-epoxypropane" RELATED [UM-BBD] synonym: "2,3-epoxy-1-propanol" RELATED [NIST_Chemistry_WebBook] synonym: "3-hydroxy-1,2-epoxypropane" RELATED [NIST_Chemistry_WebBook] synonym: "3-hydroxypropylene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Glycidol" EXACT [KEGG_COMPOUND] synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC] synonym: "oxiranemethanol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:383562 {source="Beilstein"} xref: Beilstein:79784 {source="Beilstein"} xref: CAS:556-52-5 {source="KEGG COMPOUND"} xref: CAS:556-52-5 {source="ChemIDplus"} xref: CAS:556-52-5 {source="NIST Chemistry WebBook"} xref: Gmelin:49490 {source="Gmelin"} xref: KEGG:C10920 xref: UM-BBD_compID:c0079 {source="UM-BBD"} is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:38685 ! 1,2-epoxypropane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CTKINSOISVBQLD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.07854" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C1(CO)CO1" xsd:string [Term] id: CHEBI:30969 name: aziridine namespace: chebi_ontology alt_id: CHEBI:24004 alt_id: CHEBI:2954 subset: 3_STAR synonym: "azacyclopropane" RELATED [NIST_Chemistry_WebBook] synonym: "Aziridine" EXACT [KEGG_COMPOUND] synonym: "aziridine" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyleneimine" RELATED [NIST_Chemistry_WebBook] synonym: "EI" RELATED [NIST_Chemistry_WebBook] synonym: "ethyleneimine" RELATED [ChemIDplus] synonym: "ethylenimine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:102380 {source="Beilstein"} xref: CAS:151-56-4 {source="NIST Chemistry WebBook"} xref: CAS:151-56-4 {source="KEGG COMPOUND"} xref: CAS:151-56-4 {source="ChemIDplus"} xref: Gmelin:616 {source="Gmelin"} xref: KEGG:C11687 is_a: CHEBI:22681 ! aziridines is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane relationship: has_role CHEBI:22333 ! alkylating agent relationship: is_conjugate_base_of CHEBI:50929 ! aziridinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOWKCMXCCJGMRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.06784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CN1" xsd:string [Term] id: CHEBI:3098 name: bile acid namespace: chebi_ontology def: "Any member of a group of hydroxy-5beta-cholanic acids 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." [] subset: 3_STAR synonym: "5beta-bile acid" RELATED [ChEBI] synonym: "5beta-bile acids" RELATED [ChEBI] synonym: "Bile acid" EXACT [KEGG_COMPOUND] synonym: "bile acids" RELATED [ChEBI] synonym: "Bile salt" RELATED [KEGG_COMPOUND] synonym: "Gallensaeure" RELATED [ChEBI] synonym: "Gallensaeuren" RELATED [ChEBI] xref: KEGG:C01558 is_a: CHEBI:138366 ! bile acids is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid [Term] id: CHEBI:30985 name: 4,4'-bipyridine namespace: chebi_ontology def: "A bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'." [] subset: 3_STAR synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-bipyridyl" RELATED [ChemIDplus] synonym: "4,4'-bpy" RELATED [IUPAC] synonym: "4,4'-dipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "4,4'-dipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "4,4-Bipyridin" RELATED [ChEBI] synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus] synonym: "gamma,gamma'-bipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "gamma,gamma'-dipyridyl" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:113176 {source="Beilstein"} xref: CAS:553-26-4 {source="ChemIDplus"} xref: CAS:553-26-4 {source="NIST Chemistry WebBook"} xref: Gmelin:3759 {source="Gmelin"} xref: PMID:24022647 {source="Europe PMC"} xref: PMID:24358992 {source="Europe PMC"} xref: PMID:24446585 {source="Europe PMC"} xref: Reaxys:113176 {source="Reaxys"} xref: Wikipedia:4\,4%27-Bipyridine is_a: CHEBI:35545 ! bipyridine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWVTWFVJZLCBMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.18400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cc(ccn1)-c1ccncc1" xsd:string [Term] id: CHEBI:31011 name: valerate namespace: chebi_ontology alt_id: CHEBI:14751 alt_id: CHEBI:25890 def: "A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals." [] subset: 3_STAR synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC] synonym: "n-propylacetate" RELATED [ChEBI] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "pentanoate" RELATED [UniProt] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3903735 {source="Beilstein"} xref: CAS:10023-74-2 {source="ChemIDplus"} xref: Gmelin:325619 {source="Gmelin"} xref: PMID:17314444 {source="Europe PMC"} xref: PMID:18783570 {source="Europe PMC"} xref: Reaxys:3903735 {source="Reaxys"} is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:17418 ! valeric 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/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQPDZGIKBAWPEJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.12376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC([O-])=O" xsd:string [Term] id: CHEBI:31014 name: tetracosanoate namespace: chebi_ontology def: "A straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "CH3-[CH2]22-COO(-)" RELATED [IUPAC] synonym: "Lignocerat" RELATED [ChEBI] synonym: "lignocerate" RELATED [CBN] synonym: "n-tetracosanoate" RELATED [ChEBI] synonym: "tetracosanate" RELATED [ChEBI] synonym: "Tetracosanoat" RELATED [ChEBI] synonym: "tetracosanoate" EXACT [UniProt] synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC] synonym: "tetracosoate" RELATED [ChEBI] synonym: "tetraeicosanoate" RELATED [ChEBI] xref: Gmelin:373325 {source="Gmelin"} xref: MetaCyc:TETRACOSANOATE is_a: CHEBI:58950 ! very long-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78128 ! fatty acid anion 24:0 is_a: CHEBI:83955 ! 2-saturated fatty acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28866 ! tetracosanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H47O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZZGJDVWLFXDLK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "367.62880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "367.35815" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:31206 name: ammonium chloride namespace: chebi_ontology def: "An inorganic chloride having ammonium as the counterion." [] subset: 3_STAR synonym: "[NH4]Cl" RELATED [IUPAC] synonym: "Ammonium chloride" EXACT [KEGG_COMPOUND] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Ammoniumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "azanium chloride" RELATED [ChEBI] synonym: "NH4Cl" RELATED [IUPAC] xref: CAS:12125-02-9 {source="NIST Chemistry WebBook"} xref: CAS:12125-02-9 {source="KEGG COMPOUND"} xref: CAS:12125-02-9 {source="ChemIDplus"} xref: Gmelin:10120 {source="Gmelin"} xref: KEGG:C12538 xref: KEGG:D01139 xref: Wikipedia:Ammonium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:47704 ! ammonium salt relationship: has_role CHEBI:173084 ! ferroptosis inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl.H4N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH4N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.H3N/h1H;1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLXLAEXVIDQMFP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "53.49120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.00323" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[H][N+]([H])([H])[H]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl property_value: IAO:0000600 "It is used as food additive under the E number E510, working as a yeast nutrient in breadmaking and as an acidifier. It is a feed supplement for cattle and an ingredient in nutritive media for yeasts and many microorganisms.\n\nAmmonium chloride is used to spice up dark sweets called salmiak (popular in Nordic and other nearby countries),[18] in baking to give cookies a very crisp texture, and in the liquor Salmiakki Koskenkorva for flavouring. In Iran, Tajikistan, India, Pakistan and Arab countries it is called \"Noshader\" and is used to improve the crispness of snacks such as samosas and jalebi. [https://en.wikipedia.org/wiki/Ammonium_chloride]" xsd:string [Term] id: CHEBI:31225 name: antipyrine namespace: chebi_ontology def: "A pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2." [] subset: 3_STAR synonym: "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" RELATED [ChemIDplus] synonym: "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" RELATED [ChemIDplus] synonym: "Antipyrine" EXACT [KEGG_COMPOUND] synonym: "Antipyrine" EXACT [KEGG_DRUG] synonym: "fenazona" RELATED INN [WHO_MedNet] synonym: "Phenazone" RELATED [KEGG_COMPOUND] synonym: "phenazone" RELATED INN [WHO_MedNet] synonym: "phenazone" RELATED INN [KEGG_DRUG] synonym: "phenazonum" RELATED INN [WHO_MedNet] xref: Beilstein:157775 {source="Beilstein"} xref: CAS:60-80-0 {source="ChemIDplus"} xref: CAS:60-80-0 {source="KEGG COMPOUND"} xref: CAS:60-80-0 {source="NIST Chemistry WebBook"} xref: Drug_Central:861 {source="DrugCentral"} xref: DrugBank:DB01435 xref: HMDB:HMDB0015503 xref: KEGG:C13244 xref: KEGG:D01776 xref: LINCS:LSM-3038 xref: PMID:24345239 {source="Europe PMC"} xref: PMID:25038548 {source="Europe PMC"} xref: PMID:25435228 {source="Europe PMC"} xref: PMID:25631541 {source="Europe PMC"} xref: PMID:26703262 {source="Europe PMC"} xref: PMID:3425858 {source="Europe PMC"} xref: Reaxys:157775 {source="Reaxys"} xref: Wikipedia:Antipyrine 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:73263 ! cyclooxygenase 3 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 "C11H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEQOALNAAJBPNY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "188.22580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "188.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(=O)n(-c2ccccc2)n1C" xsd:string [Term] id: CHEBI:31328 name: butyl acetate namespace: chebi_ontology def: "The acetate ester of butanol." [] subset: 3_STAR synonym: "1-acetoxybutane" RELATED [NIST_Chemistry_WebBook] synonym: "1-butyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "acetate de butyle" RELATED [ChEBI] synonym: "acetic acid n-butyl ester" RELATED [ChemIDplus] synonym: "acetic acid, butyl ester" RELATED [ChemIDplus] synonym: "Butyl acetate" EXACT [KEGG_COMPOUND] synonym: "butyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "butyl acetate" EXACT [UniProt] synonym: "butyl ester of acetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "butyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "Butylacetat" RELATED [ChemIDplus] synonym: "Butylazetat" RELATED [ChEBI] synonym: "CH3COO(CH2)3CH3" RELATED [NIST_Chemistry_WebBook] synonym: "Essigsaeure-n-butylester" RELATED [ChEBI] synonym: "Essigsaeurebutylester" RELATED [ChEBI] synonym: "n-butyl acetate" RELATED [ChemIDplus] synonym: "n-butyl ethanoate" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1741921 {source="ChemIDplus"} xref: CAS:123-86-4 {source="ChemIDplus"} xref: CAS:123-86-4 {source="NIST Chemistry WebBook"} xref: CAS:123-86-4 {source="KEGG COMPOUND"} xref: Gmelin:240398 {source="Gmelin"} xref: KEGG:C12304 xref: PDBeChem:8JZ is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:28885 ! butan-1-ol relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKPFZGUDAPQIHT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOC(C)=O" xsd:string [Term] id: CHEBI:31341 name: calcium dihydroxide namespace: chebi_ontology subset: 3_STAR synonym: "Ca(OH)2" RELATED [IUPAC] synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "calcium hydrate" RELATED [NIST_Chemistry_WebBook] synonym: "Calcium hydroxide" RELATED [KEGG_COMPOUND] synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "geloeschter Kalk" RELATED [ChEBI] synonym: "hydralime" RELATED [ChemIDplus] synonym: "hydrated lime" RELATED [NIST_Chemistry_WebBook] synonym: "Kalziumhydroxid" RELATED [ChEBI] synonym: "Loeschkalk" RELATED [ChEBI] synonym: "slaked lime" RELATED [NIST_Chemistry_WebBook] xref: CAS:1305-62-0 {source="KEGG COMPOUND"} xref: CAS:1305-62-0 {source="NIST Chemistry WebBook"} xref: CAS:1305-62-0 {source="ChemIDplus"} xref: Gmelin:846915 {source="Gmelin"} xref: KEGG:C12277 xref: KEGG:D01083 xref: PPDB:110 is_a: CHEBI:35150 ! calcium hydroxide relationship: has_role CHEBI:74783 ! astringent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaH2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2CaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AXCZMVOFGPJBDE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.09268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.96807" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[OH-].[OH-].[Ca++]" xsd:string [Term] id: CHEBI:31344 name: calcium oxide def: "A member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio." [] comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, dough conditioner, flour treatment agent. xref: Codex:\:529 xref: Europe:\:529 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3046 is_a: CHEBI:48232 ! calcium oxides is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "calcium 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:31346 name: calcium sulfate namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): firming agent, flour treatment agent, sequestrant, stabilizer. subset: 3_STAR synonym: "anhydrous gypsum" RELATED [] synonym: "Calcium sulfate" EXACT [] synonym: "calcium sulfate" EXACT [] synonym: "calcium sulfate, anhydrous" RELATED [] synonym: "calcium sulphate" RELATED [] synonym: "CaSO4" RELATED [] synonym: "Kalziumsulfat" RELATED [] xref: CAS:7778-18-9 xref: Codex:\:516 xref: Europe:\:516 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3053 xref: KEGG:C13194 xref: KEGG:D09201 is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:24840 ! inorganic sulfate salt is_a: CHEBI:35156 ! calcium salt is_a: FOODON:03412972 ! food additive property_value: hasSynonym "calcium sulfate" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CaO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSGAYBCDTDRGGQ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.14160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.91432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].[O-]S([O-])(=O)=O" xsd:string property_value: IAO:0000118 "calcium sulphate" 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:31355 name: carboplatin namespace: chebi_ontology alt_id: CHEBI:76407 def: "A platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand." [] subset: 3_STAR synonym: "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum" EXACT IUPAC_NAME [IUPAC] synonym: "Carboplatin" EXACT [KEGG_DRUG] synonym: "carboplatin" RELATED INN [WHO_MedNet] synonym: "carboplatine" RELATED INN [WHO_MedNet] synonym: "carboplatino" RELATED INN [WHO_MedNet] synonym: "carboplatinum" RELATED INN [WHO_MedNet] synonym: "cbdca" RELATED [ChemIDplus] synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" RELATED [ChemIDplus] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" RELATED [ChemIDplus] synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)" RELATED [ChemIDplus] synonym: "Paraplatin" RELATED [ChemIDplus] xref: CAS:41575-94-4 {source="ChemIDplus"} xref: CAS:41575-94-4 {source="KEGG DRUG"} xref: DrugBank:DB00958 xref: Gmelin:1044703 {source="Gmelin"} xref: Gmelin:51428 {source="Gmelin"} xref: HMDB:HMDB0015093 xref: KEGG:D01363 xref: LINCS:LSM-4265 xref: Patent:DE2329485 xref: PDBeChem:QPT xref: PMID:11666286 {source="Europe PMC"} xref: PMID:14568240 {source="Europe PMC"} xref: PMID:15896850 {source="Europe PMC"} xref: PMID:16411667 {source="Europe PMC"} xref: PMID:17180231 {source="Europe PMC"} xref: PMID:17497898 {source="Europe PMC"} xref: PMID:17655933 {source="Europe PMC"} xref: PMID:18336396 {source="Europe PMC"} xref: PMID:1855275 {source="Europe PMC"} xref: PMID:19774597 {source="Europe PMC"} xref: PMID:21629880 {source="Europe PMC"} xref: PMID:22525758 {source="Europe PMC"} xref: PMID:23143236 {source="Europe PMC"} xref: PMID:23275170 {source="Europe PMC"} xref: PMID:23396873 {source="Europe PMC"} xref: PMID:24121332 {source="Europe PMC"} xref: PMID:25195879 {source="Europe PMC"} xref: PMID:25195881 {source="Europe PMC"} xref: PMID:26000441 {source="Europe PMC"} xref: PMID:26239545 {source="Europe PMC"} xref: PMID:26327386 {source="Europe PMC"} xref: PMID:26893290 {source="Europe PMC"} xref: PMID:28511060 {source="Europe PMC"} xref: PMID:29632935 {source="Europe PMC"} xref: PMID:31567140 {source="Europe PMC"} xref: PMID:31930743 {source="Europe PMC"} xref: PMID:32072678 {source="Europe PMC"} xref: PMID:32487607 {source="Europe PMC"} xref: PMID:32579504 {source="Europe PMC"} xref: PMID:33052033 {source="Europe PMC"} xref: PMID:33324858 {source="Europe PMC"} xref: PMID:33542435 {source="Europe PMC"} xref: PMID:33716231 {source="Europe PMC"} xref: PMID:33807309 {source="Europe PMC"} xref: PMID:33814494 {source="Europe PMC"} xref: PMID:33829940 {source="Europe PMC"} xref: PMID:33885718 {source="Europe PMC"} xref: PMID:9654475 {source="Europe PMC"} xref: Reaxys:11327310 {source="Reaxys"} xref: Reaxys:11335262 {source="Reaxys"} xref: Reaxys:15523471 {source="Reaxys"} xref: Wikipedia:Carboplatin is_a: CHEBI:33862 ! platinum coordination entity relationship: has_part CHEBI:35690 ! cyclobutane-1,1-dicarboxylate(2-) relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N2O4Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O4Pt.2H3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OLESAACUTLOWQZ-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "371.256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "371.04450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]" xsd:string [Term] id: CHEBI:31556 name: esatenolol namespace: chebi_ontology def: "The (S)-enantiomer of atenolol." [] subset: 3_STAR synonym: "(-)-Atenolol" RELATED [ChemIDplus] synonym: "(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" RELATED [ChemIDplus] synonym: "(S)-Atenolol" RELATED [KEGG_DRUG] synonym: "2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" RELATED [ChemIDplus] synonym: "2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "esatenolol" RELATED INN [KEGG_DRUG] synonym: "S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide" RELATED [ChemIDplus] xref: Beilstein:4234251 {source="Beilstein"} xref: CAS:93379-54-5 {source="ChemIDplus"} xref: CAS:93379-54-5 {source="KEGG DRUG"} xref: Drug_Central:4702 {source="DrugCentral"} xref: DrugBank:DB00335 xref: KEGG:D01471 xref: LINCS:LSM-5562 is_a: CHEBI:2904 ! atenolol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "METKIMKYRPQLGS-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.33610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.16304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1" xsd:string [Term] id: CHEBI:31575 name: ethylparaben namespace: chebi_ontology alt_id: CHEBI:86616 def: "An ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol," [] subset: 3_STAR synonym: "4-hydroxybenzoic acid ethyl ester" RELATED [ChemIDplus] synonym: "E-214" RELATED [ChEBI] synonym: "E214" RELATED [ChEBI] synonym: "ethyl 4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl p-hydroxybenzoate" RELATED [ChemIDplus] synonym: "ethyl paraben" RELATED [ChemIDplus] synonym: "Ethyl parahydroxybenzoate" RELATED [KEGG_DRUG] synonym: "p-hydroxybenzoic acid ethyl ester" RELATED [ChemIDplus] synonym: "p-Oxybenzoesaeureaethylester" RELATED [ChemIDplus] xref: CAS:120-47-8 {source="KEGG DRUG"} xref: CAS:120-47-8 {source="ChemIDplus"} xref: CAS:120-47-8 {source="NIST Chemistry WebBook"} xref: Drug_Central:4773 {source="DrugCentral"} xref: HMDB:HMDB0032573 xref: KEGG:D01647 xref: KNApSAcK:C00033837 xref: PDBeChem:E4B xref: PMID:26901724 {source="Europe PMC"} xref: PMID:27106519 {source="Europe PMC"} xref: PMID:27377865 {source="Europe PMC"} xref: Reaxys:1101972 {source="Reaxys"} xref: Wikipedia:Ethylparaben is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:85122 ! paraben relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76989 ! phytoestrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NUVBSKCKDOMJSU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.174" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(C1=CC=C(C=C1)O)OCC" xsd:string [Term] id: CHEBI:31577 name: ethylenediamine derivative namespace: chebi_ontology def: "Any organic amino compound that is a derivative of ethylenediamine." [] subset: 3_STAR synonym: "ethylenediamine derivatives" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound relationship: has_functional_parent CHEBI:30347 ! ethylenediamine [Term] id: CHEBI:31701 name: iobitridol namespace: chebi_ontology def: "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5." [] subset: 3_STAR synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamide" RELATED [ChemIDplus] synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:136949-58-1 {source="ChemIDplus"} xref: Drug_Central:1449 {source="DrugCentral"} xref: KEGG:D01181 xref: PMID:23341290 {source="Europe PMC"} xref: PMID:24531005 {source="Europe PMC"} xref: PMID:25238643 {source="Europe PMC"} xref: Reaxys:8178996 {source="Reaxys"} xref: Wikipedia:Iobitridol is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:37206 ! hexol is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium 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 "C20H28I3N3O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YLPBXIKWXNRACS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "835.16440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "834.89596" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I" xsd:string [Term] id: CHEBI:31709 name: iohexol namespace: chebi_ontology def: "A benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position." [] subset: 3_STAR synonym: "5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "iohexol" RELATED INN [KEGG_DRUG] synonym: "iohexolum" RELATED INN [ChemIDplus] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide" RELATED [ChemIDplus] xref: Beilstein:2406632 {source="Beilstein"} xref: CAS:66108-95-0 {source="ChemIDplus"} xref: CAS:66108-95-0 {source="KEGG DRUG"} xref: Drug_Central:1461 {source="DrugCentral"} xref: KEGG:D01817 xref: LINCS:LSM-5095 xref: PMID:15206581 {source="Europe PMC"} xref: PMID:19359533 {source="Europe PMC"} xref: PMID:23847035 {source="Europe PMC"} xref: PMID:24516530 {source="Europe PMC"} xref: PMID:24752695 {source="Europe PMC"} xref: Reaxys:2406632 {source="Reaxys"} xref: Wikipedia:Iohexol is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium 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 "C19H26I3N3O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTHXOOBQLCIOLC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "821.13790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "820.88031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" xsd:string [Term] id: CHEBI:31710 name: iomeprol namespace: chebi_ontology def: "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position." [] subset: 3_STAR synonym: "iomeprol" RELATED INN [KEGG_DRUG] synonym: "iomeprolum" RELATED INN [ChemIDplus] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide" RELATED [ChemIDplus] synonym: "N,N'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8177227 {source="Beilstein"} xref: CAS:78649-41-9 {source="ChemIDplus"} xref: CAS:78649-41-9 {source="KEGG DRUG"} xref: Drug_Central:1463 {source="DrugCentral"} xref: KEGG:D01719 xref: PMID:15206581 {source="Europe PMC"} xref: Reaxys:8177227 {source="Reaxys"} xref: Wikipedia:Iomeprol is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium 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 "C17H22I3N3O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJKDOADNQSYQEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "777.08530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.85410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I" xsd:string [Term] id: CHEBI:31711 name: iopamidol namespace: chebi_ontology alt_id: CHEBI:75986 def: "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position." [] subset: 3_STAR synonym: "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide" RELATED [ChemIDplus] synonym: "iopamidol" RELATED INN [WHO_MedNet] synonym: "iopamidol" RELATED INN [ChemIDplus] synonym: "iopamidolum" RELATED INN [ChemIDplus] synonym: "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide" RELATED [ChemIDplus] synonym: "L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)" RELATED [ChemIDplus] synonym: "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6250226 {source="Beilstein"} xref: CAS:60166-93-0 {source="ChemIDplus"} xref: CAS:60166-93-0 {source="KEGG DRUG"} xref: Drug_Central:1464 {source="DrugCentral"} xref: KEGG:D01797 xref: LINCS:LSM-5833 xref: PMID:15206581 {source="Europe PMC"} xref: PMID:23359781 {source="Europe PMC"} xref: PMID:23518934 {source="Europe PMC"} xref: PMID:23608563 {source="Europe PMC"} xref: PMID:24060817 {source="Europe PMC"} xref: PMID:24091357 {source="Europe PMC"} xref: PMID:24570337 {source="Europe PMC"} xref: Reaxys:6250226 {source="Reaxys"} xref: Wikipedia:Iopamidol is_a: CHEBI:37142 ! organoiodine compound is_a: CHEBI:37205 ! pentol is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium 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 "C17H22I3N3O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XQZXYNRDCRIARQ-LURJTMIESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "777.08530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.85410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I" xsd:string [Term] id: CHEBI:31725 name: isoamyl acetate namespace: chebi_ontology def: "The acetate ester of isoamylol." [] subset: 3_STAR synonym: "3-methyl-1-butanol acetate" RELATED [NIST_Chemistry_WebBook] synonym: "3-methyl-1-butyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "3-methyl-but-1-yl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "3-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "3-methylbutyl acetate" RELATED [UniProt] synonym: "3-methylbutyl ethanoate" RELATED [ChemIDplus] synonym: "acetate d'isoamyle" RELATED [ChEBI] synonym: "acetate d'isopentyle" RELATED [ChEBI] synonym: "acetate de 3-methylbutyle" RELATED [ChEBI] synonym: "acetic acid, 3-methylbutyl ester" RELATED [ChemIDplus] synonym: "acetic acid, isopentyl ester" RELATED [ChemIDplus] synonym: "amylacetic ester" RELATED [ChemIDplus] synonym: "beta-methyl butyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "CH3C(O)O(CH2)2CH(CH3)2" RELATED [NIST_Chemistry_WebBook] synonym: "i-amyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "Isoamyl acetate" EXACT [KEGG_COMPOUND] synonym: "isoamyl ethanoate" RELATED [ChemIDplus] synonym: "Isoamylacetat" RELATED [ChEBI] synonym: "Isoamylazetat" RELATED [ChEBI] synonym: "isopentyl acetate" RELATED [ChemIDplus] synonym: "isopentyl ethanoate" RELATED [ChemIDplus] xref: Beilstein:1744750 {source="ChemIDplus"} xref: CAS:123-92-2 {source="ChemIDplus"} xref: CAS:123-92-2 {source="NIST Chemistry WebBook"} xref: CAS:123-92-2 {source="KEGG COMPOUND"} xref: Gmelin:101452 {source="Gmelin"} xref: KEGG:C12296 xref: PMID:15491859 {source="Europe PMC"} xref: PMID:25626919 {source="Europe PMC"} xref: Reaxys:1744750 {source="Reaxys"} is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:15837 ! isoamylol relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MLFHJEHSLIIPHL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.18486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCOC(C)=O" xsd:string [Term] id: CHEBI:31746 name: kainic acid namespace: chebi_ontology subset: 3_STAR synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" RELATED [ChemIDplus] synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC] synonym: "acide kainique" RELATED INN [ChemIDplus] synonym: "acido kainico" RELATED INN [ChemIDplus] synonym: "acidum kainicum" RELATED INN [ChemIDplus] synonym: "alpha- Kainic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-Kainic acid" RELATED [KEGG_COMPOUND] synonym: "digenic acid" RELATED [ChemIDplus] synonym: "Digenin" RELATED [ChemIDplus] synonym: "Digensaeure" RELATED [ChEBI] synonym: "Helminal" RELATED [ChemIDplus] synonym: "Kainic acid" EXACT [KEGG_COMPOUND] synonym: "kainic acid" RELATED INN [ChemIDplus] synonym: "Kainsaeure" RELATED [ChEBI] synonym: "L-alpha-kainic acid" RELATED [ChemIDplus] xref: Beilstein:86660 {source="Beilstein"} xref: CAS:487-79-6 {source="KEGG COMPOUND"} xref: CAS:487-79-6 {source="ChemIDplus"} xref: Drug_Central:3201 {source="DrugCentral"} xref: KEGG:C12819 xref: Patent:GB795750 xref: Patent:US2902492 xref: Patent:US2954384 xref: PDBeChem:KAI is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:46767 ! pyrrolidinecarboxylic acid is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid is_a: CHEBI:84186 ! L-proline derivative relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:50103 ! excitatory amino acid agonist relationship: is_conjugate_acid_of CHEBI:156548 ! kainate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15NO4" 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)/t6-,7+,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLSMHEGGTFMBBZ-OOZYFLPDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.23040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.10011" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:3177 name: bromacil namespace: chebi_ontology def: "A racemate consisting of equimolar concentrations of (R)- and (S)-bromacil." [] subset: 3_STAR synonym: "(RS)-5-bromo-3-sec-butyl-6-methyluracil" RELATED [Alan_Wood's_Pesticides] synonym: "5-bromo-6-methyl-3-(1-methyl-N-propyl)" RELATED [ChEBI] synonym: "5-bromo-6-methyl-3-(1-methylpropyl)-2,4(1H,3H)-pyrimidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "bromazil" RELATED [ChemIDplus] synonym: "rac-5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] xref: CAS:314-40-9 {source="KEGG COMPOUND"} xref: CAS:314-40-9 {source="NIST Chemistry WebBook"} xref: CAS:314-40-9 {source="ChemIDplus"} xref: KEGG:C10911 xref: Patent:CN101597265 xref: Pesticides:bromacil {source="Alan Wood's Pesticides"} xref: PMID:19906401 {source="Europe PMC"} xref: PMID:21953966 {source="Europe PMC"} xref: PMID:25163558 {source="Europe PMC"} xref: Reaxys:647896 {source="Reaxys"} xref: Wikipedia:Bromacil is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:83659 ! (R)-bromacil relationship: has_part CHEBI:83660 ! (S)-bromacil relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:31794 name: magnesium oxide comment: LanguaL term definition: Food additive; technological purpose(s): anticaking agent. xref: Codex:\:530 xref: Europe:\:530 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3141 is_a: CHEBI:25108 ! magnesium molecular entity is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "magnesium 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:31835 name: methylparaben def: "A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries." [] comment: LanguaL term definition: Food additive; technological purpose(s): preservative. xref: Codex:\:218 xref: Europe:\:218 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3151 is_a: CHEBI:85122 ! paraben is_a: FOODON:03412972 ! food additive property_value: hasSynonym "methyl para-hydroxybenzoate" xsd:string property_value: IAO:0000118 "methyl p-hydroxybenzoate" 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:3193 name: brucine namespace: chebi_ontology subset: 2_STAR synonym: "Brucine" EXACT [KEGG_COMPOUND] xref: CAS:357-57-3 {source="KEGG COMPOUND"} xref: KEGG:C09084 xref: KNApSAcK:C00001695 xref: LINCS:LSM-5758 xref: PPDB:3151 is_a: CHEBI:52157 ! organic heteroheptacyclic compound is_a: CHEBI:65323 ! monoterpenoid indole alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H26N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRKTZKIUPZVBMF-IBTVXLQLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "394.464" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC" xsd:string [Term] id: CHEBI:32028 name: poly(vinyl acetate) namespace: chebi_ontology def: "A polymer composed of repeating acetoxyethylene units." [] subset: 3_STAR synonym: "Ethenyl acetate homopolymer" RELATED [ChemIDplus] synonym: "poly(1-acetoxyethylene)" EXACT IUPAC_NAME [IUPAC] synonym: "poly(vinyl acetate)" EXACT IUPAC_NAME [IUPAC] synonym: "Poly(vinylacetate)" RELATED [ChemIDplus] synonym: "Polyvinyl acetate" RELATED [KEGG_COMPOUND] synonym: "PVAc" RELATED [ChEBI] synonym: "Vinyl acetate polymer" RELATED [ChemIDplus] xref: Beilstein:8192148 {source="Beilstein"} xref: Beilstein:8757101 {source="Beilstein"} xref: CAS:9003-20-7 {source="KEGG COMPOUND"} xref: CAS:9003-20-7 {source="NIST Chemistry WebBook"} xref: CAS:9003-20-7 {source="ChemIDplus"} xref: KEGG:C12282 is_a: CHEBI:53242 ! vinyl polymer macromolecule property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C4H6O2)n" xsd:string [Term] id: CHEBI:32035 name: potassium hydroxide comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator. xref: Codex:\:525 xref: Europe:\:525 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3212 is_a: CHEBI:33978 ! alkali metal hydroxide is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "potassium hydroxide" 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:32063 name: propylparaben def: "The benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive." [] comment: LanguaL term definition: Food additive; technological purpose(s): preservative. xref: Codex:\:216 xref: Europe:\:216 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3229 is_a: CHEBI:85122 ! paraben is_a: FOODON:03412972 ! food additive property_value: hasSynonym "propyl para-hydroxybenzoate" xsd:string property_value: IAO:0000118 "propyl p-hydroxybenzoate" 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:32111 name: saccharin namespace: chebi_ontology alt_id: CHEBI:49717 def: "A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent." [] comment: LanguaL term definition: Food additive. subset: 3_STAR synonym: "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one" RELATED [NIST_Chemistry_WebBook] synonym: "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide" RELATED [ChemIDplus] synonym: "1,2-benzisothiazol-3(2H)-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-Benzisothiazolin-3-one 1,1-dioxide" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Dihydro-2-ketobenzisosulfonazole" RELATED [ChemIDplus] synonym: "1,2-Dihydro-2-ketobenzisosulphonazole" RELATED [ChemIDplus] synonym: "2,3-Dihydro-3-oxobenzisosulfonazole" RELATED [ChemIDplus] synonym: "2,3-Dihydro-3-oxobenzisosulphonazole" RELATED [ChemIDplus] synonym: "3-Hydroxybenzisothiazole-S,S-dioxide" RELATED [ChemIDplus] synonym: "Anhydro-o-sulfaminebenzoic acid" RELATED [ChemIDplus] synonym: "Benzo-2-sulphimide" RELATED [ChemIDplus] synonym: "Benzoic acid sulfimide" RELATED [ChemIDplus] synonym: "Benzoic sulfimide" RELATED [ChemIDplus] synonym: "Benzoic sulphimide" RELATED [ChemIDplus] synonym: "Benzosulfimide" RELATED [ChemIDplus] synonym: "Benzosulphimide" RELATED [ChemIDplus] synonym: "Benzoylsulfonic Imide" RELATED [ChemIDplus] synonym: "o-Benzoic sulfimide" RELATED [ChemIDplus] synonym: "o-Benzosulfimide" RELATED [ChemIDplus] synonym: "o-Sulfobenzimide" RELATED [ChemIDplus] synonym: "o-Sulfobenzoic acid imide" RELATED [ChemIDplus] synonym: "Saccharimide" RELATED [ChemIDplus] synonym: "Saccharin" EXACT [KEGG_DRUG] synonym: "Saccharine" RELATED [ChemIDplus] xref: Beilstein:6888 "Beilstein" xref: Beilstein:6888 {source="Beilstein"} xref: CAS:81-07-2 "KEGG DRUG" xref: CAS:81-07-2 {source="NIST Chemistry WebBook"} xref: CAS:81-07-2 {source="KEGG DRUG"} xref: CAS:81-07-2 {source="ChemIDplus"} xref: Codex:\:954(i) xref: Europe:\:954 xref: Gmelin:4203 "Gmelin" xref: Gmelin:4203 {source="Gmelin"} xref: HMDB:HMDB0029723 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3235 xref: KEGG:D01085 xref: MetaCyc:CPD-5581 xref: PDBeChem:LSA xref: PMID:24456165 "Europe PMC" xref: PMID:24456165 {source="Europe PMC"} xref: PMID:24549104 "Europe PMC" xref: PMID:24549104 {source="Europe PMC"} xref: PMID:24739358 "Europe PMC" xref: PMID:24739358 {source="Europe PMC"} xref: PMID:24780866 "Europe PMC" xref: PMID:24780866 {source="Europe PMC"} xref: Reaxys:6888 {source="Reaxys"} xref: Reaxys:6888 "Reaxys" xref: Wikipedia:Saccharin is_a: CHEBI:55505 ! 1,2-benzisothiazole is_a: CHEBI:90852 ! N-sulfonylcarboxamide is_a: FOODON:03315027 ! sweetener (nonnutritive) relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50505 ! sweetening 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 "C7H5NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CVHZOJJKTDOEJC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.18500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.99901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1NS(=O)(=O)c2ccccc12" xsd:string property_value: IAO:0000118 "saccharin" 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:32145 name: sodium hydroxide namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator. subset: 3_STAR synonym: "Aetznatron" RELATED [] synonym: "caustic soda" RELATED [] synonym: "hydroxyde de sodium" RELATED [] synonym: "NaOH" RELATED [] synonym: "Natriumhydroxid" RELATED [] synonym: "soda lye" RELATED [] synonym: "sodium hydrate" RELATED [] synonym: "Sodium hydroxide" EXACT [] synonym: "sodium hydroxide" EXACT [] synonym: "soude caustique" RELATED [] xref: CAS:1310-73-2 xref: Codex:\:524 xref: Europe:\:524 xref: Gmelin:68430 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3260 xref: KEGG:C12569 xref: KEGG:D01169 is_a: CHEBI:33978 ! alkali metal hydroxide is_a: CHEBI:38702 ! inorganic sodium salt is_a: FOODON:03412972 ! food additive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNaO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na.H2O/h;1H2/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEMHJVSKTPXQMS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.99711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99251" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[OH-].[Na+]" xsd:string property_value: IAO:0000118 "sodium hydroxide" 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:32146 name: sodium hypochlorite namespace: chebi_ontology def: "An inorganic sodium salt in which hypochlorite is the counterion. It is used as a bleaching and disinfecting agent and is commonly found in household bleach." [] subset: 3_STAR synonym: "Hypochlorite sodium" RELATED [ChemIDplus] synonym: "Hypochlorous acid, sodium salt" RELATED [ChemIDplus] synonym: "NaClO" RELATED [ChemIDplus] synonym: "NaOCl" RELATED [ChemIDplus] synonym: "sodium hypochlorite" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium oxychloride" RELATED [ChemIDplus] synonym: "Texant" RELATED BRAND_NAME [KEGG_DRUG] xref: AGR:IND606841968 {source="Europe PMC"} xref: CAS:7681-52-9 {source="ChemIDplus"} xref: CAS:7681-52-9 {source="NIST Chemistry WebBook"} xref: DrugBank:DBSALT001517 xref: FooDB:FDB015395 xref: KEGG:D01711 xref: PMID:19707590 {source="Europe PMC"} xref: PMID:23011474 {source="Europe PMC"} xref: PMID:23355285 {source="Europe PMC"} xref: PMID:23701220 {source="Europe PMC"} xref: PMID:23710836 {source="Europe PMC"} xref: PMID:23892500 {source="Europe PMC"} xref: PMID:24308707 {source="Europe PMC"} xref: PMID:24331991 {source="Europe PMC"} xref: PMID:24417739 {source="Europe PMC"} xref: PMID:24554854 {source="Europe PMC"} xref: PMID:24554863 {source="Europe PMC"} xref: PMID:24701613 {source="Europe PMC"} xref: PMID:24717113 {source="Europe PMC"} xref: PMID:24784510 {source="Europe PMC"} xref: PMID:24862721 {source="Europe PMC"} xref: PMID:30689457 {source="Europe PMC"} xref: PMID:32336370 {source="Europe PMC"} xref: PMID:32414067 {source="Europe PMC"} xref: PPDB:1493 xref: Reaxys:11342986 {source="Reaxys"} xref: Wikipedia:Sodium_hypochlorite is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:29222 ! hypochlorite relationship: has_role CHEBI:132717 ! bleaching agent relationship: has_role CHEBI:48219 ! disinfectant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNaO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClO.Na/c1-2;/q-1;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SUKJFIGYRHOWBL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.44200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.95354" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]Cl" xsd:string [Term] id: CHEBI:32149 name: sodium sulfate namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator. subset: 3_STAR synonym: "disodium sulfate" RELATED [] synonym: "disodium sulphate" RELATED [] synonym: "Na2SO4" RELATED [] synonym: "Natriumsulfat" RELATED [] synonym: "salt cake" RELATED [] synonym: "Sodium sulfate" EXACT [] synonym: "sodium sulfate" EXACT [] synonym: "sodium sulfate, anhydrous" RELATED [] synonym: "sodium sulphate" RELATED [] xref: CAS:7757-82-6 xref: Codex:\:514(i) xref: Europe:\:514 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3275 xref: KEGG:C13199 xref: KEGG:D01732 is_a: CHEBI:24840 ! inorganic sulfate salt is_a: CHEBI:38702 ! inorganic sodium salt is_a: FOODON:03412972 ! food additive property_value: hasSynonym "sodium sulfate" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S.2Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMZURENOXWZQFD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.04314" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.93127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[O-]S([O-])(=O)=O" xsd:string property_value: IAO:0000118 "sodium sulphate" 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:32159 name: sucralose def: "A disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond." [] comment: LanguaL term definition: Food additive; technological purpose(s): sweetener.\n\n\nSucralose is an artificial sweetener. The majority of ingested sucralose is not broken down by the body and therefore it is non-caloric. In the European Union, it is also known under the E number (additive code) E955. Sucralose is approximately 600 times as sweet as sucrose (table sugar), twice as sweet as saccharin, and 3 times as sweet as aspartame. xref: Codex:\:955 xref: Europe:\:955 xref: http://www.langual.org/langual_thesaurus.asp?termid=B4430 is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:63353 ! disaccharide derivative is_a: FOODON:03412972 ! food additive property_value: hasSynonym "sucralose (trichlorogalactosucrose)" xsd:string property_value: IAO:0000118 "sucralose" 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:32161 name: sulfadimethoxine namespace: chebi_ontology def: "A sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." [] subset: 3_STAR synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" RELATED [ChemIDplus] synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" RELATED [ChemIDplus] synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" RELATED [ChemIDplus] synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" RELATED [ChemIDplus] synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" RELATED [ChemIDplus] synonym: "Abcid (TN)" RELATED [KEGG_DRUG] synonym: "Agribon (TN)" RELATED [KEGG_DRUG] synonym: "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide" RELATED [ChemIDplus] synonym: "Sulfadimethoxine" EXACT [KEGG_DRUG] synonym: "sulfadimethoxinum" RELATED INN [ChemIDplus] synonym: "Sulfadimethoxydiazine" RELATED [ChemIDplus] synonym: "sulfadimetoxina" RELATED INN [ChemIDplus] synonym: "Sulphadimethoxine" RELATED [ChemIDplus] xref: Beilstein:306856 {source="Beilstein"} xref: CAS:122-11-2 {source="ChemIDplus"} xref: CAS:122-11-2 {source="KEGG DRUG"} xref: Drug_Central:2501 {source="DrugCentral"} xref: DrugBank:DB06150 xref: Gmelin:677830 {source="Gmelin"} xref: HMDB:HMDB0015621 xref: KEGG:D01142 xref: LINCS:LSM-5790 xref: PMID:11431418 {source="Europe PMC"} xref: PMID:12038137 {source="Europe PMC"} xref: PMID:13831481 {source="Europe PMC"} xref: PMID:13840927 {source="Europe PMC"} xref: PMID:14435331 {source="Europe PMC"} xref: PMID:14437387 {source="Europe PMC"} xref: PMID:16001847 {source="Europe PMC"} xref: PMID:16390193 {source="Europe PMC"} xref: PMID:18574183 {source="Europe PMC"} xref: PMID:19927815 {source="Europe PMC"} xref: Reaxys:306856 {source="Reaxys"} xref: VSDB:1833 xref: Wikipedia:Sulfadimethoxine is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:39447 ! pyrimidines 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: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 "C12H14N4O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZZORFUFYDOWNEF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "310.33012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.07358" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" xsd:string [Term] id: CHEBI:32178 name: Talc namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): anticaking agent, coating agent, dusting agent, surface-finishing agent, texturizing agent. subset: 2_STAR synonym: "Talc" EXACT [KEGG_COMPOUND] xref: CAS:14807-96-6 {source="KEGG COMPOUND"} xref: Codex:\:553(iii) xref: Europe:\:553b xref: http://www.langual.org/langual_thesaurus.asp?termid=B3298 xref: KEGG:C12281 xref: KEGG:C19292 xref: KEGG:D01084 is_a: CHEBI:50860 ! organic molecular entity is_a: FOODON:03412972 ! food additive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "3Mg.4O3Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "377.250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "375.80181" xsd:string property_value: IAO:0000118 "talc" 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:3219 name: bupropion namespace: chebi_ontology def: "An aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring." [] subset: 3_STAR synonym: "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "Bupropion" EXACT [KEGG_COMPOUND] xref: Beilstein:2101062 {source="ChemIDplus"} xref: CAS:34841-39-9 {source="KEGG COMPOUND"} xref: CAS:34911-55-2 {source="ChemIDplus"} xref: Drug_Central:435 {source="DrugCentral"} xref: DrugBank:DB01156 xref: HMDB:HMDB0001510 xref: KEGG:C06860 xref: KEGG:D07591 xref: LINCS:LSM-1267 xref: MetaCyc:CPD-3481 xref: PMID:12826985 {source="Europe PMC"} xref: PMID:15876900 {source="Europe PMC"} xref: Reaxys:2101062 {source="Reaxys"} xref: Wikipedia:Bupropion is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:76224 ! aromatic ketone is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35469 ! antidepressant 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 "C13H18ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNPPWIUOZRMYNY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.74086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.10769" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1" xsd:string [Term] id: CHEBI:32234 name: titanium dioxide namespace: chebi_ontology def: "A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications." [] comment: LanguaL term definition: Food additive; technological purpose(s): colour. subset: 3_STAR synonym: "[TiO2]" RELATED [MolBase] synonym: "bis(oxido)titanium" EXACT IUPAC_NAME [IUPAC] synonym: "dioxido de titanio" RELATED [ChEBI] synonym: "dioxyde de titane" RELATED [ChEBI] synonym: "E 171" RELATED [ChEBI] synonym: "oxido de titanio(IV)" RELATED [ChEBI] synonym: "TiO2" RELATED [IUPAC] synonym: "Titandioxid" RELATED [ChemIDplus] synonym: "titania" RELATED [ChemIDplus] synonym: "Titanium dioxide" EXACT [KEGG_COMPOUND] synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "Titanium oxide" RELATED [KEGG_COMPOUND] synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "titanium(IV) oxide" RELATED [ChemIDplus] xref: CAS:13463-67-7 {source="ChemIDplus"} xref: CAS:13463-67-7 {source="NIST Chemistry WebBook"} xref: CAS:13463-67-7 {source="KEGG COMPOUND"} xref: Codex:\:171 xref: Drug_Central:4237 {source="DrugCentral"} xref: Europe:\:171 xref: Gmelin:833511 {source="Gmelin"} xref: Gmelin:9354 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B3308 xref: KEGG:C13409 xref: KEGG:D01931 xref: MolBase:272 xref: PMID:29079364 {source="Europe PMC"} xref: PPDB:1311 xref: Wikipedia:Titanium_Dioxide is_a: CHEBI:134438 ! titanium oxides is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:77182 ! food colouring property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2O.Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWEVSGVZZGPLCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.86580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.93777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Ti]=O" xsd:string property_value: IAO:0000118 "titanium 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:32354 name: 4-hydroxybenzenesulfonic acid namespace: chebi_ontology def: "An arenesulfonic acid that is phenol substituted by a sulfo group at C-4." [] subset: 3_STAR synonym: "4-Sulfophenol" RELATED [KEGG_COMPOUND] synonym: "Hydroxybenzene-4-sulfonic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-Hydroxybenzenesulfonic acid" RELATED [KEGG_COMPOUND] synonym: "p-hydroxybenzenesulfonic acid" RELATED [ChEBI] synonym: "p-Phenolsulfonic acid" RELATED [KEGG_COMPOUND] synonym: "p-Sulfophenol" RELATED [NIST_Chemistry_WebBook] synonym: "Phenolsulfonic acid" RELATED [KEGG_COMPOUND] synonym: "Sulfocarbolic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1869034 {source="Beilstein"} xref: CAS:98-67-9 {source="KEGG COMPOUND"} xref: CAS:98-67-9 {source="NIST Chemistry WebBook"} xref: CAS:98-67-9 {source="ChemIDplus"} xref: KEGG:C12849 xref: KEGG:D01403 xref: Reaxys:1869034 {source="Reaxys"} is_a: CHEBI:33555 ! arenesulfonic acid relationship: has_functional_parent CHEBI:15882 ! phenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FEPBITJSIHRMRT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.17544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.99868" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)S(O)(=O)=O" xsd:string [Term] id: CHEBI:32361 name: nonanoate namespace: chebi_ontology def: "A medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity." [] subset: 3_STAR synonym: "1-nonanoate" RELATED [ChEBI] synonym: "1-octanecarboxylate" RELATED [ChEBI] synonym: "CH3-[CH2]7-COO(-)" RELATED [IUPAC] synonym: "n-nonanoate" RELATED [ChEBI] synonym: "nonanoate" EXACT [UniProt] synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC] synonym: "nonoate" RELATED [ChEBI] synonym: "nonylate" RELATED [ChEBI] synonym: "pelargate" RELATED [ChEBI] synonym: "pelargonate" RELATED [ChEBI] synonym: "pergonate" RELATED [ChEBI] xref: Beilstein:3904165 {source="Beilstein"} xref: Gmelin:329987 {source="Gmelin"} is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:29019 ! nonanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBUKVWPVBMHYJY-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "157.23060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.12340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:32362 name: heptanoate namespace: chebi_ontology def: "A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates." [] subset: 3_STAR synonym: "(7:0)" RELATED [ChEBI] synonym: "1-hexanecarboxylate" RELATED [ChEBI] synonym: "CH3-[CH2]5-COO(-)" RELATED [IUPAC] synonym: "enanthate" RELATED [ChEBI] synonym: "enanthylate" RELATED [ChEBI] synonym: "heptanoate" EXACT [UniProt] synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC] synonym: "heptanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "heptoate" RELATED [ChEBI] synonym: "heptylate" RELATED [ChEBI] synonym: "n-heptanoate" RELATED [ChEBI] synonym: "n-heptoate" RELATED [ChEBI] synonym: "n-heptylate" RELATED [ChEBI] synonym: "oenanthate" RELATED [ChEBI] synonym: "oenanthylate" RELATED [ChEBI] xref: Beilstein:3903940 {source="Beilstein"} xref: CAS:7563-37-3 {source="ChemIDplus"} xref: Gmelin:327115 {source="Gmelin"} xref: MetaCyc:CPD-7619 xref: PMID:16141384 {source="Europe PMC"} xref: Reaxys:3903940 {source="Reaxys"} is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:45571 ! heptanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H13O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNWFXJYAOYHMED-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.17692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.09210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:32368 name: undecanoic acid namespace: chebi_ontology def: "A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series." [] subset: 3_STAR synonym: "1-decanecarboxylic acid" RELATED [ChEBI] synonym: "CH3-[CH2]9-COOH" RELATED [IUPAC] synonym: "Hendecanoic acid" RELATED [KEGG_COMPOUND] synonym: "hendecanoic acid" RELATED [ChEBI] synonym: "n-undecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-undecoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-undecylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "UDA" RELATED [ChEBI] synonym: "undecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "undecoic acid" RELATED [ChEBI] synonym: "undecylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Undekansaeure" RELATED [ChEBI] xref: Beilstein:1759287 {source="Beilstein"} xref: CAS:112-37-8 {source="NIST Chemistry WebBook"} xref: CAS:112-37-8 {source="KEGG COMPOUND"} xref: CAS:112-37-8 {source="ChemIDplus"} xref: Gmelin:102992 {source="Gmelin"} xref: HMDB:HMDB0000947 xref: KEGG:C17715 xref: LIPID_MAPS_instance:LMFA01010011 {source="LIPID MAPS"} xref: PDBeChem:11A xref: PMID:16332663 {source="Europe PMC"} xref: PMID:1739406 {source="Europe PMC"} xref: PMID:18516670 {source="Europe PMC"} xref: Reaxys:1759287 {source="Reaxys"} xref: Wikipedia:Undecylic_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:46342 ! undecane relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32369 ! undecanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H22O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDPHROOEEOARMN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.29120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.16198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:32369 name: undecanoate namespace: chebi_ontology def: "A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3." [] subset: 3_STAR synonym: "1-decanecarboxylate" RELATED [ChEBI] synonym: "CH3-[CH2]9-COO(-)" RELATED [IUPAC] synonym: "hendecanoate" RELATED [ChEBI] synonym: "n-undecanoate" RELATED [ChEBI] synonym: "n-undecoate" RELATED [ChEBI] synonym: "n-undecylate" RELATED [ChEBI] synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "undecanoate" EXACT [UniProt] synonym: "undecoate" RELATED [ChEBI] synonym: "undecylate" RELATED [ChEBI] xref: Beilstein:3904444 {source="Beilstein"} xref: Gmelin:331364 {source="Gmelin"} xref: PMID:1619029 {source="Europe PMC"} xref: PMID:18852533 {source="Europe PMC"} xref: PMID:7711892 {source="Europe PMC"} is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:32368 ! undecanoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H21O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDPHROOEEOARMN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "185.28324" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.15470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCC([O-])=O" xsd:string [Term] id: CHEBI:32395 name: arachidonate namespace: chebi_ontology alt_id: CHEBI:13852 alt_id: CHEBI:22607 def: "A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid." [] subset: 3_STAR synonym: "(20:4n6)" RELATED [ChEBI] synonym: "(5Z,8Z,11Z,14Z)-eicosatetraenoate" RELATED [UniProt] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5439048 {source="Beilstein"} xref: Gmelin:419207 {source="Gmelin"} xref: MetaCyc:ARACHIDONIC_ACID xref: PMID:18772128 {source="Europe PMC"} is_a: CHEBI:62920 ! icosatetraenoate is_a: CHEBI:62937 ! icosanoid anion relationship: has_functional_parent CHEBI:146291 ! 11-HPETE(1-) relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15843 ! arachidonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31O2" 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)/p-1/b7-6-,10-9-,13-12-,16-15-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZXBAPSDXZZRGB-DOFZRALJSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.45894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.23295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" xsd:string [Term] id: CHEBI:32402 name: catecholate(2-) namespace: chebi_ontology def: "A phenolate anion that is the conjugate base of catecholate(1-)." [] subset: 3_STAR synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC] synonym: "cat" RELATED [IUPAC] synonym: "catecholate" RELATED [IUPAC] xref: Beilstein:3904566 {source="Beilstein"} xref: Gmelin:325876 {source="Gmelin"} xref: Reaxys:3904566 {source="Reaxys"} is_a: CHEBI:50525 ! phenolate anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:50524 ! catecholate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCIMNLLNPGFGHC-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.09476" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.02223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1ccccc1[O-]" xsd:string [Term] id: CHEBI:32431 name: L-alaninate namespace: chebi_ontology def: "The L-enantiomer of alaninate." [] subset: 3_STAR synonym: "(2S)-2-aminopropanoate" RELATED [IUPAC] synonym: "L-alaninate" EXACT IUPAC_NAME [IUPAC] synonym: "L-alanine anion" RELATED [JCBN] xref: Beilstein:4126899 {source="Beilstein"} xref: Gmelin:324350 {source="Gmelin"} is_a: CHEBI:32439 ! alaninate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:16977 ! L-alanine relationship: is_enantiomer_of CHEBI:32435 ! D-alaninate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2" 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)/p-1/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-REOHCLBHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.08528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.04040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32432 name: L-alaninium namespace: chebi_ontology def: "The L-enantiomer of alaninium." [] subset: 3_STAR synonym: "(1S)-1-carboxyethanaminium" RELATED [IUPAC] synonym: "L-alanine cation" RELATED [JCBN] synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:362664 {source="Gmelin"} is_a: CHEBI:32440 ! alaninium relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:16977 ! L-alanine relationship: is_enantiomer_of CHEBI:32436 ! D-alaninium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2" 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)/p+1/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-REOHCLBHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.10116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.05495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32435 name: D-alaninate namespace: chebi_ontology def: "The D-enantiomer of alaninate." [] subset: 3_STAR synonym: "(2R)-2-aminopropanoate" RELATED [IUPAC] synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC] synonym: "D-alanine anion" RELATED [JCBN] xref: Beilstein:4781244 {source="Beilstein"} xref: Gmelin:745914 {source="Gmelin"} is_a: CHEBI:32439 ! alaninate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15570 ! D-alanine relationship: is_enantiomer_of CHEBI:32431 ! L-alaninate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2" 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)/p-1/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UWTATZPHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.08528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.04040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32436 name: D-alaninium namespace: chebi_ontology def: "An alaninium that is the conjugate acid of D-alanine." [] subset: 3_STAR synonym: "(1R)-1-carboxyethanaminium" RELATED [IUPAC] synonym: "D-alanine cation" RELATED [JCBN] synonym: "D-alaninium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32440 ! alaninium relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:15570 ! D-alanine relationship: is_enantiomer_of CHEBI:32432 ! L-alaninium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2" 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)/p+1/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UWTATZPHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.10116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.05495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32439 name: alaninate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-aminopropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "alaninate" EXACT [JCBN] synonym: "alanine anion" RELATED [JCBN] xref: Beilstein:3903719 {source="Beilstein"} xref: Gmelin:101040 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_base_of CHEBI:16449 ! alanine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.08528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.04040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)C([O-])=O" xsd:string [Term] id: CHEBI:32440 name: alaninium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of alanine." [] subset: 3_STAR synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "alanine cation" RELATED [JCBN] synonym: "alaninium" EXACT [JCBN] xref: Gmelin:362663 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:16449 ! alanine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNAYBMKLOCPYGJ-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.10116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.05495" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32442 name: L-cysteinate(1-) namespace: chebi_ontology def: "The L-enantiomer of cysteinate(1-)." [] subset: 3_STAR synonym: "(2R)-2-amino-3-mercaptopropanoate" RELATED [ChEBI] synonym: "(2R)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC] synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-cysteinate(1-)" EXACT [JCBN] synonym: "L-cysteine anion" RELATED [NIST_Chemistry_WebBook] synonym: "L-cysteine monoanion" RELATED [JCBN] xref: Beilstein:4128886 {source="Beilstein"} xref: Gmelin:325857 {source="Gmelin"} xref: Reaxys:4128886 {source="Reaxys"} is_a: CHEBI:32456 ! cysteinate(1-) is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32443 ! L-cysteinate(2-) relationship: is_conjugate_base_of CHEBI:17561 ! L-cysteine relationship: is_conjugate_base_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32449 ! D-cysteinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2S" 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)/p-1/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-REOHCLBHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.15128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CS)C([O-])=O" xsd:string [Term] id: CHEBI:32443 name: L-cysteinate(2-) namespace: chebi_ontology def: "The L-enantiomer of cysteinate(2-)." [] subset: 3_STAR synonym: "(2R)-2-amino-3-sulfidopropanoate" RELATED [IUPAC] synonym: "L-cysteinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-cysteinate(2-)" EXACT [JCBN] synonym: "L-cysteine dianion" RELATED [JCBN] xref: Beilstein:5921923 {source="Beilstein"} xref: Gmelin:325856 {source="Gmelin"} xref: Reaxys:5921923 {source="Reaxys"} is_a: CHEBI:32457 ! cysteinate(2-) relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_enantiomer_of CHEBI:32450 ! D-cysteinate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2S" 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)/p-2/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-REOHCLBHSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.14334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.00520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](C[S-])C([O-])=O" xsd:string [Term] id: CHEBI:32445 name: L-cysteinium namespace: chebi_ontology def: "The L-enantiomer of cysteinium." [] subset: 3_STAR synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI] synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC] synonym: "L-cysteine cation" RELATED [JCBN] synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC] synonym: "L-cysteinium(1+)" RELATED [ChEBI] xref: Gmelin:325860 {source="Gmelin"} is_a: CHEBI:32458 ! cysteinium relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:17561 ! L-cysteine relationship: is_conjugate_acid_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32451 ! D-cysteinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2S" 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)/p+1/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-REOHCLBHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02703" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CS)C(O)=O" xsd:string [Term] id: CHEBI:32449 name: D-cysteinate(1-) namespace: chebi_ontology def: "The D-enantiomer of cysteinate(1-)." [] subset: 3_STAR synonym: "(2S)-2-amino-3-mercaptopropanoate" RELATED [ChEBI] synonym: "(2S)-2-amino-3-sulfanylpropanoate" RELATED [IUPAC] synonym: "D-cysteinate(1-)" EXACT [JCBN] synonym: "D-cysteine monoanion" RELATED [JCBN] synonym: "hydrogen D-cysteinate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1006156 {source="Gmelin"} is_a: CHEBI:32456 ! cysteinate(1-) relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32450 ! D-cysteinate(2-) relationship: is_conjugate_base_of CHEBI:16375 ! D-cysteine relationship: is_conjugate_base_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32442 ! L-cysteinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2S" 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)/p-1/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UWTATZPHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.15128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CS)C([O-])=O" xsd:string [Term] id: CHEBI:3245 name: butyl acrylate namespace: chebi_ontology def: "An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid." [] subset: 3_STAR synonym: "Acrylic acid butyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Butyl acrylate" EXACT [KEGG_COMPOUND] synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC] synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "n-Butyl acrylate" RELATED [ChemIDplus] synonym: "n-Butyl propenoate" RELATED [ChemIDplus] xref: CAS:141-32-2 {source="NIST Chemistry WebBook"} xref: CAS:141-32-2 {source="KEGG COMPOUND"} xref: KEGG:C10921 xref: PMID:23970461 {source="Europe PMC"} xref: PMID:24415829 {source="Europe PMC"} xref: Reaxys:1749970 {source="Reaxys"} is_a: CHEBI:50424 ! acrylate ester relationship: has_functional_parent CHEBI:18308 ! acrylic acid relationship: has_functional_parent CHEBI:28885 ! butan-1-ol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CQEYYJKEWSMYFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.16898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOC(=O)C=C" xsd:string [Term] id: CHEBI:32450 name: D-cysteinate(2-) namespace: chebi_ontology def: "The D-enantiomer of cysteinate(2-)." [] subset: 3_STAR synonym: "(2S)-2-amino-3-sulfidopropanoate" RELATED [IUPAC] synonym: "D-cysteinate" EXACT IUPAC_NAME [IUPAC] synonym: "D-cysteinate(2-)" EXACT [JCBN] synonym: "D-cysteine dianion" RELATED [JCBN] xref: Gmelin:1342792 {source="Gmelin"} is_a: CHEBI:32457 ! cysteinate(2-) relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_enantiomer_of CHEBI:32443 ! L-cysteinate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2S" 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)/p-2/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UWTATZPHSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.14334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.00520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](C[S-])C([O-])=O" xsd:string [Term] id: CHEBI:32451 name: D-cysteinium namespace: chebi_ontology def: "The D-enantiomer of cysteinium." [] subset: 3_STAR synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI] synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" RELATED [IUPAC] synonym: "D-cysteine cation" RELATED [JCBN] synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:363237 {source="Gmelin"} is_a: CHEBI:32458 ! cysteinium relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:16375 ! D-cysteine relationship: is_conjugate_acid_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_enantiomer_of CHEBI:32445 ! L-cysteinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2S" 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)/p+1/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UWTATZPHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02703" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](CS)C(O)=O" xsd:string [Term] id: CHEBI:32456 name: cysteinate(1-) namespace: chebi_ontology def: "A sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-amino-3-mercaptopropanoate" RELATED [ChEBI] synonym: "2-amino-3-sulfanylpropanoate" RELATED [IUPAC] synonym: "cys(-)" RELATED [IUPAC] synonym: "cysteinate(1-)" EXACT [JCBN] synonym: "cysteine monoanion" RELATED [JCBN] synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4128885 {source="Beilstein"} xref: Gmelin:363235 {source="Gmelin"} xref: Reaxys:4128885 {source="Reaxys"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:63470 ! sulfur-containing amino-acid anion relationship: is_conjugate_acid_of CHEBI:32457 ! cysteinate(2-) relationship: is_conjugate_base_of CHEBI:15356 ! cysteine relationship: is_conjugate_base_of CHEBI:35237 ! cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2S" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.15128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CS)C([O-])=O" xsd:string [Term] id: CHEBI:32457 name: cysteinate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-sulfidopropanoate" RELATED [IUPAC] synonym: "cysteinate" EXACT IUPAC_NAME [IUPAC] synonym: "cysteinate(2-)" EXACT [JCBN] synonym: "cysteine dianion" RELATED [JCBN] xref: Gmelin:49990 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32456 ! cysteinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5NO2S" 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)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.14334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.00520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(C[S-])C([O-])=O" xsd:string [Term] id: CHEBI:32458 name: cysteinium namespace: chebi_ontology subset: 3_STAR synonym: "1-carboxy-2-mercaptoethanaminium" RELATED [ChEBI] synonym: "1-carboxy-2-sulfanylethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "cysteine cation" RELATED [JCBN] synonym: "cysteinium" EXACT [JCBN] synonym: "H2cys(+)" RELATED [IUPAC] xref: Gmelin:325859 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:15356 ! cysteine relationship: is_conjugate_acid_of CHEBI:35237 ! cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO2S" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUJNEKJLAYXESH-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02703" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CS)C(O)=O" xsd:string [Term] id: CHEBI:32486 name: L-phenylalaninate namespace: chebi_ontology def: "An optically active form of phenylalaninate having L-configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-3-phenylpropanoate" RELATED [IUPAC] synonym: "L-phenylalaninate" EXACT IUPAC_NAME [IUPAC] synonym: "L-phenylalanine anion" RELATED [JCBN] xref: Beilstein:4136718 {source="Beilstein"} xref: Gmelin:329084 {source="Gmelin"} xref: PMID:21956539 {source="Europe PMC"} xref: Reaxys:4136718 {source="Reaxys"} is_a: CHEBI:32504 ! phenylalaninate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:17295 ! L-phenylalanine relationship: is_enantiomer_of CHEBI:32494 ! D-phenylalaninate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO2" 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)/p-1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-QMMMGPOBSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.18120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccccc1)C([O-])=O" xsd:string [Term] id: CHEBI:32487 name: L-phenylalaninium namespace: chebi_ontology def: "An optically active form of phenylalaninium having L-configuration." [] subset: 3_STAR synonym: "(1S)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC] synonym: "L-phenylalanine cation" RELATED [JCBN] synonym: "L-phenylalaninium" EXACT IUPAC_NAME [IUPAC] xref: PMID:21956539 {source="Europe PMC"} is_a: CHEBI:32505 ! phenylalaninium relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:17295 ! L-phenylalanine relationship: is_enantiomer_of CHEBI:32495 ! D-phenylalaninium 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(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-QMMMGPOBSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.19710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:32494 name: D-phenylalaninate namespace: chebi_ontology def: "The D-enantiomer of phenylalaninate." [] subset: 3_STAR synonym: "(2R)-2-amino-3-phenylpropanoate" RELATED [IUPAC] synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC] synonym: "D-phenylalanine anion" RELATED [JCBN] xref: Beilstein:5740552 {source="Beilstein"} xref: Gmelin:746993 {source="Gmelin"} is_a: CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:16998 ! D-phenylalanine relationship: is_enantiomer_of CHEBI:32486 ! L-phenylalaninate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO2" 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)/p-1/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-MRVPVSSYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.18120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccccc1)C([O-])=O" xsd:string [Term] id: CHEBI:32495 name: D-phenylalaninium namespace: chebi_ontology def: "An optically active form of phenylalaninium having D-configuration." [] subset: 3_STAR synonym: "(1R)-1-carboxy-2-phenylethanaminium" RELATED [IUPAC] synonym: "D-phenylalanine cation" RELATED [JCBN] synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32505 ! phenylalaninium relationship: is_conjugate_acid_of CHEBI:16998 ! D-phenylalanine relationship: is_enantiomer_of CHEBI:32487 ! L-phenylalaninium 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(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-MRVPVSSYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.19710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:32497 name: thioacetamide namespace: chebi_ontology def: "A thiocarboxamide consiting of acetamide having the oxygen replaced by sulfur." [] subset: 3_STAR synonym: "acetic acid thioamide" RELATED [ChEBI] synonym: "Acetothioamide" RELATED [ChemIDplus] synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC] synonym: "methylthioamide" RELATED [ChEBI] synonym: "TAA" RELATED [NIST_Chemistry_WebBook] synonym: "Thiacetamide" RELATED [ChemIDplus] synonym: "Thioacetimidic acid" RELATED [ChemIDplus] synonym: "Thioactamide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:506006 {source="Beilstein"} xref: CAS:62-55-5 {source="NIST Chemistry WebBook"} xref: CAS:62-55-5 {source="ChemIDplus"} xref: CAS:62-55-5 {source="KEGG COMPOUND"} xref: KEGG:C19302 xref: PMID:20138653 {source="Europe PMC"} xref: PMID:20534638 {source="Europe PMC"} xref: PMID:20931291 {source="Europe PMC"} xref: PMID:21182490 {source="Europe PMC"} xref: PMID:21455425 {source="Europe PMC"} xref: PMID:21489598 {source="Europe PMC"} xref: PMID:21647311 {source="Europe PMC"} xref: PMID:21699073 {source="Europe PMC"} xref: PMID:21733084 {source="Europe PMC"} xref: PMID:21733883 {source="Europe PMC"} xref: PMID:21749370 {source="Europe PMC"} xref: Reaxys:506006 {source="Reaxys"} xref: Wikipedia:Thioacetamide is_a: CHEBI:47956 ! thiocarboxamide relationship: has_functional_parent CHEBI:27856 ! acetamide 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 "C2H5NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YUKQRDCYNOVPGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.13384" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.01427" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(N)=S" xsd:string [Term] id: CHEBI:32504 name: phenylalaninate namespace: chebi_ontology def: "An aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-amino-3-phenylpropanoate" RELATED [IUPAC] synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC] synonym: "phenylalanine anion" RELATED [JCBN] xref: Gmelin:329083 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:63473 ! aromatic amino-acid anion relationship: is_conjugate_base_of CHEBI:28044 ! phenylalanine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.18120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccccc1)C([O-])=O" xsd:string [Term] id: CHEBI:32505 name: phenylalaninium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group." [] subset: 3_STAR synonym: "1-carboxy-2-phenylethanaminium" RELATED [IUPAC] synonym: "phenylalanine cation" RELATED [JCBN] synonym: "phenylalaninium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:28044 ! phenylalanine 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(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "COLNVLDHVKWLRT-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.19710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:32506 name: 4,4'-diaminodiphenylmethane namespace: chebi_ontology alt_id: CHEBI:234513 def: "An aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group." [] subset: 3_STAR synonym: "4,4'-Diaminodiphenylmethane" EXACT [KEGG_COMPOUND] synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus] synonym: "4,4'-Diphenylmethanediamine" RELATED [ChemIDplus] synonym: "4,4'-Methylenebis(benzeneamine)" RELATED [ChemIDplus] synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-methylenedianiline" RELATED [ChEMBL] synonym: "4-(4-aminobenzyl)aniline" RELATED [ChEMBL] synonym: "alpha-(p-aminophenyl)-p-toluidine" RELATED [NIST_Chemistry_WebBook] synonym: "Bis(4-aminophenyl)methane" RELATED [ChemIDplus] synonym: "Bis(p-aminophenyl)methane" RELATED [ChemIDplus] synonym: "bis-p-aminophenylmethane" RELATED [ChEBI] synonym: "DADPM" RELATED [NIST_Chemistry_WebBook] synonym: "DAPM" RELATED [NIST_Chemistry_WebBook] synonym: "DDM" RELATED [NIST_Chemistry_WebBook] synonym: "di-(4-aminophenyl)methane" RELATED [ChEBI] synonym: "di-(p-aminophenyl)methane" RELATED [ChEBI] synonym: "Dianilinomethane" RELATED [ChemIDplus] synonym: "p,p'-Diaminodiphenylmethane" RELATED [ChemIDplus] synonym: "p,p'-Methylenedianiline" RELATED [ChemIDplus] xref: Beilstein:474706 {source="Beilstein"} xref: CAS:101-77-9 {source="KEGG COMPOUND"} xref: CAS:101-77-9 {source="ChemIDplus"} xref: CAS:101-77-9 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0041808 xref: KEGG:C14288 xref: PMID:17061110 {source="Europe PMC"} xref: PMID:17482318 {source="ChEMBL"} xref: PMID:18844695 {source="Europe PMC"} xref: PMID:22393703 {source="Europe PMC"} xref: PMID:2607764 {source="Europe PMC"} xref: PMID:7265110 {source="ChEMBL"} xref: PMID:9022650 {source="Europe PMC"} xref: PPDB:1640 xref: Reaxys:474706 {source="Reaxys"} xref: Wikipedia:4\,4'-Methylenedianiline is_a: CHEBI:33860 ! aromatic amine relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane relationship: has_role CHEBI:50903 ! carcinogenic agent 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 "C13H14N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBRVSVVVWCFQMG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.26374" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.11570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(Cc2ccc(N)cc2)cc1" xsd:string [Term] id: CHEBI:32507 name: glycinium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino." [] subset: 3_STAR synonym: "carboxymethanaminium" RELATED [IUPAC] synonym: "glycine cation" RELATED [JCBN] synonym: "glycinium" EXACT IUPAC_NAME [IUPAC] synonym: "H2gly(+)" RELATED [IUPAC] synonym: "NH3(+)-CH2-COOH" RELATED [IUPAC] xref: Gmelin:323509 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:15428 ! glycine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHMQDGOQFOQNFH-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.07458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.03930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CC(O)=O" xsd:string [Term] id: CHEBI:32508 name: glycinate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "aminoacetate" RELATED [IUPAC] synonym: "gly(-)" RELATED [IUPAC] synonym: "glycinate" EXACT IUPAC_NAME [IUPAC] synonym: "glycine anion" RELATED [JCBN] synonym: "H2N-CH2-COO(-)" RELATED [IUPAC] xref: Beilstein:1852023 {source="Beilstein"} xref: Gmelin:81890 {source="Gmelin"} xref: Reaxys:1852023 {source="Reaxys"} xref: UM-BBD_compID:c0559 {source="UM-BBD"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:15428 ! glycine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHMQDGOQFOQNFH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC([O-])=O" xsd:string [Term] id: CHEBI:32529 name: histidinate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" RELATED [IUPAC] synonym: "histidinate(1-)" EXACT [JCBN] synonym: "histidine anion" RELATED [JCBN] synonym: "hydrogen histidinate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3959092 {source="Beilstein"} xref: Gmelin:364417 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32530 ! histidinate(2-) relationship: is_conjugate_base_of CHEBI:27570 ! histidine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.14660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.06220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1c[nH]cn1)C([O-])=O" xsd:string [Term] id: CHEBI:32530 name: histidinate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" RELATED [IUPAC] synonym: "histidinate" EXACT IUPAC_NAME [IUPAC] synonym: "histidinate(2-)" EXACT [JCBN] synonym: "histidine dianion" RELATED [JCBN] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32529 ! histidinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWRZMXZXJKNOLO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.13880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.05492" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1c[n-]cn1)C([O-])=O" xsd:string [Term] id: CHEBI:32531 name: histidinium(1+) namespace: chebi_ontology subset: 3_STAR synonym: "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate" RELATED [IUPAC] synonym: "histidine monocation" RELATED [JCBN] synonym: "histidinium" EXACT IUPAC_NAME [IUPAC] synonym: "histidinium(1+)" EXACT [JCBN] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:27570 ! histidine relationship: is_conjugate_base_of CHEBI:32532 ! histidinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.16262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.07675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O" xsd:string [Term] id: CHEBI:32532 name: histidinium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium" RELATED [IUPAC] synonym: "histidine dication" RELATED [JCBN] synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC] synonym: "histidinium(2+)" EXACT [JCBN] xref: Gmelin:1151904 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32531 ! histidinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HNDVDQJCIGZPNO-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "157.17056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "157.08403" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O" xsd:string [Term] id: CHEBI:32544 name: nicotinate namespace: chebi_ontology alt_id: CHEBI:14650 alt_id: CHEBI:22851 alt_id: CHEBI:25530 def: "A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3." [] subset: 3_STAR synonym: "3-pyridinecarboxylate" RELATED [ChEBI] synonym: "nicotinate" EXACT [UniProt] synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3539722 {source="Beilstein"} xref: Gmelin:327384 {source="Gmelin"} xref: MetaCyc:NIACINE xref: PMID:17190852 {source="Europe PMC"} xref: PMID:21742010 {source="Europe PMC"} xref: PMID:21953179 {source="Europe PMC"} xref: Reaxys:3539722 {source="Reaxys"} is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:15940 ! nicotinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVNIIMVLHYAWGP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.10150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1cccnc1" xsd:string [Term] id: CHEBI:32550 name: L-lysinate namespace: chebi_ontology def: "An optically active form of lysinate having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,6-diaminohexanoate" RELATED [IUPAC] synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-lysinate(1-)" RELATED [ChEBI] synonym: "L-lysine anion" RELATED [JCBN] xref: Beilstein:4383108 {source="Beilstein"} xref: Gmelin:327969 {source="Gmelin"} xref: Reaxys:4383108 {source="Reaxys"} is_a: CHEBI:32563 ! lysinate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:18019 ! L-lysine relationship: is_enantiomer_of CHEBI:32556 ! D-lysinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O2" 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)/p-1/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.17970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.09825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32551 name: L-lysinium(1+) namespace: chebi_ontology def: "An optically active form of lysinium having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,6-diammoniohexanoate" RELATED [IUPAC] synonym: "L-lysine" RELATED [UniProt] synonym: "L-lysine monocation" RELATED [JCBN] synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC] synonym: "L-lysinium(1+)" EXACT [JCBN] xref: Gmelin:1149956 {source="Gmelin"} xref: MetaCyc:LYS is_a: CHEBI:32564 ! lysinium(1+) is_a: CHEBI:62031 ! polar amino acid zwitterion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:133538 ! L-lysine zwitterion relationship: is_conjugate_acid_of CHEBI:18019 ! L-lysine relationship: is_conjugate_base_of CHEBI:32552 ! L-lysinium(2+) relationship: is_enantiomer_of CHEBI:32557 ! D-lysinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N2O2" 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)/p+1/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.19558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32552 name: L-lysinium(2+) namespace: chebi_ontology def: "The L-enantiomer of lysinium(2+)." [] subset: 3_STAR synonym: "(1S)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC] synonym: "L-lysine dication" RELATED [JCBN] synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC] synonym: "L-lysinium(2+)" EXACT [JCBN] xref: Gmelin:1068715 {source="Gmelin"} is_a: CHEBI:32565 ! lysinium(2+) relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32551 ! L-lysinium(1+) relationship: is_enantiomer_of CHEBI:32558 ! D-lysinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N2O2" 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)/p+2/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-YFKPBYRVSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.12008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC[C@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32556 name: D-lysinate namespace: chebi_ontology def: "An optically active form of lysinate having D-configuration." [] subset: 3_STAR synonym: "(2R)-2,6-diaminohexanoate" RELATED [IUPAC] synonym: "D-lysinate" EXACT IUPAC_NAME [IUPAC] synonym: "D-lysinate(1-)" RELATED [ChEBI] synonym: "D-lysine anion" RELATED [JCBN] xref: Gmelin:1484324 {source="Gmelin"} is_a: CHEBI:32563 ! lysinate relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:16855 ! D-lysine relationship: is_enantiomer_of CHEBI:32550 ! L-lysinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O2" 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)/p-1/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-RXMQYKEDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.17970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.09825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC[C@@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32557 name: D-lysinium(1+) namespace: chebi_ontology def: "An optically active form of lysinium having D-configuration." [] subset: 3_STAR synonym: "(2R)-2,6-diammoniohexanoate" RELATED [IUPAC] synonym: "D-lysine" RELATED [UniProt] synonym: "D-lysine monocation" RELATED [JCBN] synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC] synonym: "D-lysinium(1+)" EXACT [JCBN] is_a: CHEBI:32564 ! lysinium(1+) relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:16855 ! D-lysine relationship: is_conjugate_base_of CHEBI:32558 ! D-lysinium(2+) relationship: is_enantiomer_of CHEBI:32551 ! L-lysinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N2O2" 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)/p+1/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-RXMQYKEDSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.19558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32558 name: D-lysinium(2+) namespace: chebi_ontology def: "The D-enantiomer of lysinium(2+)." [] subset: 3_STAR synonym: "(1R)-1-carboxypentane-1,5-diaminium" RELATED [IUPAC] synonym: "D-lysine dication" RELATED [JCBN] synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC] synonym: "D-lysinium(2+)" EXACT [JCBN] is_a: CHEBI:32565 ! lysinium(2+) relationship: has_role CHEBI:76946 ! fungal metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:32557 ! D-lysinium(1+) relationship: is_enantiomer_of CHEBI:32552 ! L-lysinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N2O2" 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)/p+2/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-RXMQYKEDSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.12008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32563 name: lysinate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2,6-diaminohexanoate" RELATED [IUPAC] synonym: "lys(-)" RELATED [IUPAC] synonym: "lysinate" EXACT IUPAC_NAME [IUPAC] synonym: "lysinate(1-)" RELATED [ChEBI] synonym: "lysine anion" RELATED [JCBN] xref: Gmelin:815095 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:25094 ! lysine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N2O2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.17970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.09825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCCC(N)C([O-])=O" xsd:string [Term] id: CHEBI:32564 name: lysinium(1+) namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group." [] subset: 3_STAR synonym: "2,6-diammoniohexanoate" RELATED [IUPAC] synonym: "lysine monocation" RELATED [JCBN] synonym: "lysinium" EXACT IUPAC_NAME [IUPAC] synonym: "lysinium(1+)" EXACT [JCBN] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:25094 ! lysine relationship: is_conjugate_base_of CHEBI:32565 ! lysinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N2O2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.19558" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.11280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCCC([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32565 name: lysinium(2+) namespace: chebi_ontology def: "An alpha-amino-acid cation obtained by protonation of both amino groups of lysine." [] subset: 3_STAR synonym: "1-carboxypentane-1,5-diaminium" RELATED [IUPAC] synonym: "lysine dication" RELATED [JCBN] synonym: "lysinediium" EXACT IUPAC_NAME [IUPAC] synonym: "lysinium(2+)" EXACT [JCBN] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32564 ! lysinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N2O2" 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)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDXKERNSBIXSRK-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20352" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.12008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCCC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32588 name: potassium chloride namespace: chebi_ontology def: "A metal chloride salt with a K(+) counterion." [] comment: LanguaL term definition: Food additive; technological purpose(s): gelling agent, flavour enhancer, stabilizer, thickener. subset: 3_STAR synonym: "[KCl]" RELATED [MolBase] synonym: "Kaliumchlorid" RELATED [ChEBI] synonym: "Kaon-Cl 10" RELATED BRAND_NAME [KEGG_DRUG] synonym: "KCl" RELATED [IUPAC] synonym: "Klor-con" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Klotrix" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Monopotassium chloride" RELATED [DrugBank] synonym: "muriate of potash" RELATED [NIST_Chemistry_WebBook] synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "sylvite" RELATED [ChEBI] xref: CAS:7447-40-7 {source="NIST Chemistry WebBook"} xref: CAS:7447-40-7 {source="ChemIDplus"} xref: Codex:\:508 xref: DrugBank:DB00761 xref: Europe:\:508 xref: http://www.langual.org/langual_thesaurus.asp?termid=B1653 xref: KEGG:D02060 xref: MetaCyc:KCL xref: MolBase:881 xref: Reaxys:3534978 {source="Reaxys"} xref: Wikipedia:Potassium_Chloride is_a: CHEBI:190303 ! inorganic potassium salt is_a: CHEBI:36093 ! inorganic chloride is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:33287 ! fertilizer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClK" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.K/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCUXLLCKKVVCTQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.55100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.93256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[K+]" xsd:string property_value: IAO:0000118 "potassium chloride" 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:3259 name: CCCP namespace: chebi_ontology def: "A member of the class of monochlorobenzenes that is benzene substituted by 2-(1,3-dinitrilopropan-2-ylidene)hydrazinyl and chloro groups at positions 1 and 3, respectively. It is a mitochondrial depolarizing agent that induces reactive oxygen species mediated cell death." [] subset: 3_STAR synonym: "(3-chlorophenyl)hydrazonomalononitrile" RELATED [ChemIDplus] synonym: "[(3-chlorophenyl)hydrazono]malononitrile" RELATED [ChemIDplus] synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" RELATED [ChemIDplus] synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" RELATED [KEGG_COMPOUND] synonym: "carbonylcyanide-3-chlorophenylhydrazone" RELATED [ChemIDplus] synonym: "CCCP" EXACT [KEGG_COMPOUND] synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1842102 {source="ChemIDplus"} xref: CAS:555-60-2 {source="ChemIDplus"} xref: CAS:555-60-2 {source="KEGG COMPOUND"} xref: Chemspider:2504 xref: KEGG:C11164 xref: LINCS:LSM-2341 xref: PMID:19442682 {source="Europe PMC"} xref: PMID:25557480 {source="Europe PMC"} xref: PMID:26208452 {source="Europe PMC"} xref: PMID:26351918 {source="Europe PMC"} xref: PMID:29241732 {source="Europe PMC"} xref: PMID:29277693 {source="Europe PMC"} xref: PMID:29734380 {source="Europe PMC"} xref: PMID:30123191 {source="Europe PMC"} xref: PMID:31346323 {source="Europe PMC"} xref: PMID:31956228 {source="Europe PMC"} xref: PMID:32936131 {source="Europe PMC"} xref: PMID:33096791 {source="Europe PMC"} xref: PMID:33790590 {source="Europe PMC"} xref: PMID:33837631 {source="Europe PMC"} xref: Wikipedia:Carbonyl_cyanide_m-chlorophenyl_hydrazone is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38532 ! hydrazone is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:33189 ! hydrazonomalononitrile relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:24869 ! ionophore relationship: has_role CHEBI:33282 ! antibacterial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H5ClN4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UGTJLJZQQFGTJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.61566" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.02027" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(NN=C(C#N)C#N)c1" xsd:string [Term] id: CHEBI:32594 name: barium atom namespace: chebi_ontology subset: 3_STAR synonym: "56Ba" RELATED [IUPAC] synonym: "Ba" RELATED [IUPAC] synonym: "bario" RELATED [ChEBI] synonym: "Barium" RELATED [ChEBI] synonym: "barium" EXACT IUPAC_NAME [IUPAC] synonym: "barium" RELATED [ChEBI] synonym: "baryum" RELATED [ChEBI] xref: WebElements:Ba is_a: CHEBI:22313 ! alkaline earth metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ba" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ba" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DSAJWYNOEDNPEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.32700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.90525" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ba]" xsd:string [Term] id: CHEBI:32600 name: tetracene namespace: chebi_ontology def: "An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement." [] subset: 3_STAR synonym: "2,3-benzanthracene" RELATED [NIST_Chemistry_WebBook] synonym: "benz[b]anthracene" RELATED [NIST_Chemistry_WebBook] synonym: "naphthacene" RELATED [IUPAC] synonym: "tetracene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1909299 {source="Beilstein"} xref: CAS:92-24-0 {source="NIST Chemistry WebBook"} xref: CAS:92-24-0 {source="ChemIDplus"} xref: Gmelin:306993 {source="Gmelin"} xref: PMID:11493061 {source="Europe PMC"} xref: PMID:24655187 {source="Europe PMC"} xref: Reaxys:1909299 {source="Reaxys"} xref: Wikipedia:Tetracene is_a: CHEBI:35297 ! acene is_a: CHEBI:51270 ! tetracenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IFLREYGFSNHWGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.28788" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2cc3cc4ccccc4cc3cc2c1" xsd:string [Term] id: CHEBI:326268 name: 1,4-butanediammonium namespace: chebi_ontology def: "An alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3." [] subset: 3_STAR synonym: "butane-1,4-bis(aminium)" EXACT IUPAC_NAME [IUPAC] synonym: "butane-1,4-diaminium" RELATED [IUPAC] synonym: "putrescine" RELATED [UniProt] synonym: "putrescinium dication" RELATED [ChEBI] synonym: "putrescinium(2+)" RELATED [ChEBI] xref: Gmelin:323413 {source="Gmelin"} xref: MetaCyc:PUTRESCINE is_a: CHEBI:70977 ! alkane-alpha,omega-diammonium(2+) relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:17148 ! putrescine property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H14N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KIDHWZJUCRJVML-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.16740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.11460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC[NH3+]" xsd:string [Term] id: CHEBI:32627 name: leucinate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-amino-4-methylpentanoate" RELATED [IUPAC] synonym: "leu(-)" RELATED [IUPAC] synonym: "leucinate" EXACT IUPAC_NAME [IUPAC] synonym: "leucine anion" RELATED [JCBN] xref: Reaxys:5245805 {source="Reaxys"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:63471 ! branched-chain amino-acid anion relationship: is_conjugate_base_of CHEBI:25017 ! leucine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.16502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.08735" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(N)C([O-])=O" xsd:string [Term] id: CHEBI:32628 name: leucinium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group." [] subset: 3_STAR synonym: "1-carboxy-3-methylbutan-1-aminium" RELATED [IUPAC] synonym: "H2leu(+)" RELATED [IUPAC] synonym: "leucine cation" RELATED [JCBN] synonym: "leucinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1651836 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:25017 ! leucine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROHFNLRQFUQHCH-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.18090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.10191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32644 name: methioninate namespace: chebi_ontology def: "A sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-amino-4-(methylsulfanyl)butanoate" RELATED [IUPAC] synonym: "met(-)" RELATED [IUPAC] synonym: "methioninate" EXACT IUPAC_NAME [IUPAC] synonym: "methionine anion" RELATED [JCBN] xref: Beilstein:3937270 {source="Beilstein"} xref: Gmelin:326565 {source="Gmelin"} xref: Reaxys:3937270 {source="Reaxys"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:63470 ! sulfur-containing amino-acid anion relationship: is_conjugate_base_of CHEBI:16811 ! methionine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2S" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.20444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.04377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCCC(N)C([O-])=O" xsd:string [Term] id: CHEBI:32646 name: methioninium namespace: chebi_ontology def: "A sulfur-containing amino-acid anion that is the conjugate acid of methionine, arising from protonation of the amino group." [] subset: 3_STAR synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" RELATED [IUPAC] synonym: "H2met(+)" RELATED [IUPAC] synonym: "methionine cation" RELATED [JCBN] synonym: "methioninium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:326567 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:16811 ! methionine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12NO2S" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFEARJCKVFRZRR-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.22032" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05833" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCCC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32665 name: L-glutaminate namespace: chebi_ontology def: "An optically active form of glutaminate having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC] synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC] synonym: "L-glutamine anion" RELATED [JCBN] xref: Gmelin:327924 {source="Gmelin"} is_a: CHEBI:32678 ! glutaminate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: is_conjugate_base_of CHEBI:18050 ! L-glutamine relationship: is_enantiomer_of CHEBI:32672 ! D-glutaminate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9N2O3" 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)/p-1/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-VKHMYHEASA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.13664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.06187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCC(N)=O)C([O-])=O" xsd:string [Term] id: CHEBI:32666 name: L-glutaminium namespace: chebi_ontology def: "An optically active form of glutaminium having L-configuration." [] subset: 3_STAR synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC] synonym: "L-glutamine cation" RELATED [JCBN] synonym: "L-glutaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32679 ! glutaminium relationship: is_conjugate_acid_of CHEBI:18050 ! L-glutamine relationship: is_enantiomer_of CHEBI:32673 ! D-glutaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N2O3" 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)/p+1/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-VKHMYHEASA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.15252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.07642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CC[C@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32672 name: D-glutaminate namespace: chebi_ontology def: "An optically active form of glutaminate having D-configuration." [] subset: 3_STAR synonym: "(2R)-2,5-diamino-5-oxopentanoate" RELATED [IUPAC] synonym: "D-glutaminate" EXACT IUPAC_NAME [IUPAC] synonym: "D-glutamine anion" RELATED [JCBN] xref: Gmelin:1342585 {source="Gmelin"} is_a: CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:17061 ! D-glutamine relationship: is_enantiomer_of CHEBI:32665 ! L-glutaminate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9N2O3" 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)/p-1/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-GSVOUGTGSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.13664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.06187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](CCC(N)=O)C([O-])=O" xsd:string [Term] id: CHEBI:32673 name: D-glutaminium namespace: chebi_ontology def: "An optically active form of glutaminium having D-configuration." [] subset: 3_STAR synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC] synonym: "D-glutamine cation" RELATED [JCBN] synonym: "D-glutaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32679 ! glutaminium relationship: is_conjugate_acid_of CHEBI:17061 ! D-glutamine relationship: is_enantiomer_of CHEBI:32666 ! L-glutaminium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N2O3" 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)/p+1/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-GSVOUGTGSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.15252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.07642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CC[C@@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32678 name: glutaminate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2,5-diamino-5-oxopentanoate" RELATED [IUPAC] synonym: "gln(-)" RELATED [IUPAC] synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC] synonym: "glutamine anion" RELATED [JCBN] xref: Gmelin:464703 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:28300 ! glutamine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9N2O3" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "145.13664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.06187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCC(N)=O)C([O-])=O" xsd:string [Term] id: CHEBI:32679 name: glutaminium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group." [] subset: 3_STAR synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" RELATED [IUPAC] synonym: "glutamine cation" RELATED [JCBN] synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC] synonym: "H2gln(+)" RELATED [IUPAC] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:28300 ! glutamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N2O3" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.15252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.07642" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CCC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32681 name: L-argininate namespace: chebi_ontology def: "An L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN] synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC] synonym: "L-arginine anion" RELATED [JCBN] xref: Beilstein:4745004 {source="Beilstein"} xref: Gmelin:329320 {source="Gmelin"} is_a: CHEBI:32695 ! argininate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: is_conjugate_base_of CHEBI:16467 ! L-arginine relationship: is_enantiomer_of CHEBI:32688 ! D-argininate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N4O2" 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)/p-1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-BYPYZUCNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.19318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.10440" 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:32682 name: L-argininium(1+) namespace: chebi_ontology alt_id: CHEBI:133495 def: "The L-enantiomer of argininium(1+)." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" RELATED [ChEBI] synonym: "(2S)-2-amino-5-guanidinopentanoate" RELATED [JCBN] synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN] synonym: "(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "arginine(1+)" RELATED [ChEBI] synonym: "L-arginine" RELATED [ChEBI] synonym: "L-arginine" RELATED [UniProt] synonym: "L-arginine cation" RELATED [ChEBI] synonym: "L-arginine monocation" RELATED [JCBN] synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC] synonym: "L-argininium(1+)" EXACT [JCBN] xref: Gmelin:1345601 {source="Gmelin"} is_a: CHEBI:32696 ! argininium(1+) relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16467 ! L-arginine relationship: is_conjugate_base_of CHEBI:32683 ! L-argininium(2+) relationship: is_enantiomer_of CHEBI:32689 ! D-argininium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N4O2" 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)/p+1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-BYPYZUCNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.20906" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.11895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32683 name: L-argininium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI] synonym: "L-arginine dication" RELATED [JCBN] synonym: "L-argininediium" EXACT IUPAC_NAME [IUPAC] synonym: "L-argininium(2+)" EXACT [JCBN] xref: Beilstein:4745613 {source="Beilstein"} is_a: CHEBI:32697 ! argininium(2+) relationship: is_conjugate_acid_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:32690 ! D-argininium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N4O2" 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)/p+2/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-BYPYZUCNSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.21700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.12623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32687 name: piperonyl butoxide namespace: chebi_ontology subset: 3_STAR synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" RELATED [NIST_Chemistry_WebBook] synonym: "(butylcarbityl)(6-propylpiperonyl)ether" RELATED [ChemIDplus] synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" RELATED [ChemIDplus] synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" RELATED [NIST_Chemistry_WebBook] synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC] synonym: "6-propylpiperonyl butyl diethylene glycol ether" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "butyl carbitol 6-propylpiperonyl ether" RELATED [ChemIDplus] xref: Beilstein:288063 {source="Beilstein"} xref: CAS:51-03-6 {source="ChemIDplus"} xref: CAS:51-03-6 {source="KEGG COMPOUND"} xref: CAS:51-03-6 {source="NIST Chemistry WebBook"} xref: Drug_Central:4276 {source="DrugCentral"} xref: KEGG:C18880 xref: KEGG:D08383 xref: PPDB:529 xref: VSDB:529 xref: Wikipedia:Piperonyl_Butoxide is_a: CHEBI:38298 ! benzodioxoles relationship: has_role CHEBI:25943 ! pesticide synergist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FIPWRIJSWJWJAI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "338.43850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "338.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" xsd:string [Term] id: CHEBI:32688 name: D-argininate namespace: chebi_ontology subset: 3_STAR synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC] synonym: "(2R)-2-amino-5-guanidinopentanoate" RELATED [JCBN] synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC] synonym: "D-arginine anion" RELATED [JCBN] is_a: CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:15816 ! D-arginine relationship: is_enantiomer_of CHEBI:32681 ! L-argininate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N4O2" 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)/p-1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-SCSAIBSYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.19318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.10440" 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:32689 name: D-argininium(1+) namespace: chebi_ontology def: "The D-enantiomer of argininium(1+)." [] subset: 3_STAR synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" RELATED [JCBN] synonym: "D-arginine" RELATED [UniProt] synonym: "D-arginine monocation" RELATED [JCBN] synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC] synonym: "D-argininium(1+)" EXACT [JCBN] xref: Gmelin:1345600 {source="Gmelin"} xref: MetaCyc:CPD-220 is_a: CHEBI:32696 ! argininium(1+) relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:15816 ! D-arginine relationship: is_conjugate_base_of CHEBI:32690 ! D-argininium(2+) relationship: is_enantiomer_of CHEBI:32682 ! L-argininium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N4O2" 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)/p+1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-SCSAIBSYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.20906" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.11895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32690 name: D-argininium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" RELATED [ChEBI] synonym: "D-arginine dication" RELATED [JCBN] synonym: "D-argininediium" EXACT IUPAC_NAME [IUPAC] synonym: "D-argininium(2+)" EXACT [JCBN] is_a: CHEBI:32697 ! argininium(2+) relationship: is_conjugate_acid_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:32683 ! L-argininium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N4O2" 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)/p+2/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-SCSAIBSYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.21700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.12623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32695 name: argininate namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-5-(carbamimidamido)pentanoate" RELATED [IUPAC] synonym: "2-amino-5-guanidinopentanoate" RELATED [JCBN] synonym: "arg(-)" RELATED [IUPAC] synonym: "argininate" EXACT IUPAC_NAME [IUPAC] synonym: "arginine anion" RELATED [JCBN] xref: Gmelin:603497 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:29016 ! arginine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13N4O2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.19318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.10440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=N)C([O-])=O" xsd:string [Term] id: CHEBI:32696 name: argininium(1+) namespace: chebi_ontology subset: 3_STAR synonym: "2-ammonio-5-guanidiniopentanoate" RELATED [JCBN] synonym: "arginine" RELATED [UniProt] synonym: "arginine monocation" RELATED [JCBN] synonym: "argininium" EXACT IUPAC_NAME [IUPAC] synonym: "argininium(1+)" EXACT [JCBN] synonym: "H2arg(+)" RELATED [IUPAC] xref: Gmelin:1345599 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:29016 ! arginine relationship: is_conjugate_base_of CHEBI:32697 ! argininium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15N4O2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.20906" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.11895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:32697 name: argininium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" RELATED [ChEBI] synonym: "arginine dication" RELATED [JCBN] synonym: "argininediium" EXACT IUPAC_NAME [IUPAC] synonym: "argininium(2+)" EXACT [JCBN] synonym: "H3arg(2+)" RELATED [IUPAC] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:32696 ! argininium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H16N4O2" 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)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.21700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.12623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=[NH2+])NCCCC([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32760 name: L-tyrosinate(1-) namespace: chebi_ontology def: "An optically active form of tyrosinate having L-configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC] synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-tyrosinate(1-)" EXACT [JCBN] synonym: "L-tyrosine anion" RELATED [NIST_Chemistry_WebBook] synonym: "L-tyrosine monoanion" RELATED [JCBN] xref: Beilstein:4784244 {source="Beilstein"} xref: Gmelin:329373 {source="Gmelin"} xref: Reaxys:4784244 {source="Reaxys"} is_a: CHEBI:32784 ! tyrosinate(1-) is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32761 ! L-tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:17895 ! L-tyrosine relationship: is_conjugate_base_of CHEBI:58315 ! L-tyrosine zwitterion relationship: is_enantiomer_of CHEBI:32773 ! D-tyrosinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.18064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32761 name: L-tyrosinate(2-) namespace: chebi_ontology def: "The L-enantiomer of tyrosinate(2-)." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC] synonym: "L-tyrosinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-tyrosinate(2-)" EXACT [JCBN] synonym: "L-tyrosine dianion" RELATED [JCBN] xref: Beilstein:5339596 {source="Beilstein"} xref: Gmelin:364975 {source="Gmelin"} xref: Reaxys:5339596 {source="Reaxys"} is_a: CHEBI:32785 ! tyrosinate(2-) relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_enantiomer_of CHEBI:32774 ! D-tyrosinate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.17270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05934" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32762 name: L-tyrosinium namespace: chebi_ontology def: "An optically active form of tyrosinium having L-configuration." [] subset: 3_STAR synonym: "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC] synonym: "L-tyrosine cation" RELATED [JCBN] synonym: "L-tyrosinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1150138 {source="Gmelin"} is_a: CHEBI:32786 ! tyrosinium relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:17895 ! L-tyrosine relationship: is_conjugate_acid_of CHEBI:58315 ! L-tyrosine zwitterion relationship: is_enantiomer_of CHEBI:32775 ! D-tyrosinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.19652" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:32773 name: D-tyrosinate(1-) namespace: chebi_ontology def: "An optically active form of tyrosinate(1-) having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC] synonym: "D-tyrosinate(1-)" EXACT [JCBN] synonym: "D-tyrosine monoanion" RELATED [JCBN] synonym: "hydrogen D-tyrosinate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1484464 {source="Gmelin"} is_a: CHEBI:32784 ! tyrosinate(1-) relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32774 ! D-tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:28479 ! D-tyrosine relationship: is_enantiomer_of CHEBI:32760 ! L-tyrosinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-MRVPVSSYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.18064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccc(O)cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32774 name: D-tyrosinate(2-) namespace: chebi_ontology def: "The D-enantiomer of tyrosinate(2-)." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC] synonym: "D-tyrosinate" EXACT IUPAC_NAME [IUPAC] synonym: "D-tyrosinate(2-)" EXACT [JCBN] synonym: "D-tyrosine dianion" RELATED [JCBN] is_a: CHEBI:32785 ! tyrosinate(2-) relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:32773 ! D-tyrosinate(1-) relationship: is_enantiomer_of CHEBI:32761 ! L-tyrosinate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-MRVPVSSYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.17270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05934" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32775 name: D-tyrosinium namespace: chebi_ontology def: "An optically active form of tyrosinium having D-configuration." [] subset: 3_STAR synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC] synonym: "D-tyrosine cation" RELATED [JCBN] synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:364976 {source="Gmelin"} is_a: CHEBI:32786 ! tyrosinium relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:28479 ! D-tyrosine relationship: is_enantiomer_of CHEBI:32762 ! L-tyrosinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-MRVPVSSYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.19652" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:32784 name: tyrosinate(1-) namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC] synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC] synonym: "tyrosinate(1-)" EXACT [JCBN] synonym: "tyrosine anion" RELATED [JCBN] xref: Beilstein:3548387 {source="Beilstein"} xref: Beilstein:4139515 {source="Beilstein"} xref: Gmelin:329372 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_acid_of CHEBI:32785 ! tyrosinate(2-) relationship: is_conjugate_base_of CHEBI:18186 ! tyrosine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.18064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc(O)cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32785 name: tyrosinate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-(4-oxidophenyl)propanoate" RELATED [IUPAC] synonym: "tyrosinate" EXACT IUPAC_NAME [IUPAC] synonym: "tyrosinate(2-)" EXACT [JCBN] synonym: "tyrosine dianion" RELATED [JCBN] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:32784 ! tyrosinate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.17270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05934" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(Cc1ccc([O-])cc1)C([O-])=O" xsd:string [Term] id: CHEBI:32786 name: tyrosinium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group." [] subset: 3_STAR synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" RELATED [IUPAC] synonym: "tyrosine cation" RELATED [JCBN] synonym: "tyrosinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:18186 ! tyrosine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.19652" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:32807 name: o-orsellinic acid namespace: chebi_ontology alt_id: CHEBI:25621 alt_id: CHEBI:7791 def: "A dihydroxybenzoic acid that is 2,4-dihydroxybenzoic acid in which the hydrogen at position 6 is replaced by a methyl group." [] subset: 3_STAR synonym: "2,4-Dihydroxy-6-methylbenzoic acid" RELATED [KEGG_COMPOUND] synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4,6-Dihydroxy-o-toluic acid" RELATED [KEGG_COMPOUND] synonym: "o-Orsellinic acid" EXACT [KEGG_COMPOUND] synonym: "orsellic acid" RELATED [ChemIDplus] synonym: "orsellinic acid" RELATED [ChEBI] synonym: "Orsellinsaeure" RELATED [ChEBI] xref: Beilstein:2211027 {source="Beilstein"} xref: CAS:480-64-8 {source="KEGG COMPOUND"} xref: CAS:480-64-8 {source="ChemIDplus"} xref: KEGG:C01839 xref: KNApSAcK:C00000487 xref: LINCS:LSM-20972 xref: LIPID_MAPS_instance:LMPK13010001 {source="LIPID MAPS"} xref: MetaCyc:CPD-47 xref: PDBeChem:6X7 xref: PMID:13869400 {source="Europe PMC"} xref: PMID:19666480 {source="Europe PMC"} xref: PMID:20174687 {source="Europe PMC"} xref: PMID:20630753 {source="Europe PMC"} xref: PMID:21879714 {source="Europe PMC"} xref: PMID:25537370 {source="Europe PMC"} xref: PMID:4399350 {source="Europe PMC"} xref: PMID:5311576 {source="Europe PMC"} xref: Reaxys:2211027 {source="Reaxys"} xref: Wikipedia:Orsellinic_acid is_a: CHEBI:23778 ! dihydroxybenzoic acid is_a: CHEBI:33572 ! resorcinols relationship: has_role CHEBI:76507 ! marine metabolite relationship: has_role CHEBI:76946 ! fungal metabolite relationship: is_conjugate_acid_of CHEBI:16162 ! o-orsellinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O4" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMKYESDOVDKZKV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(C(O)=O)C(O)=CC(O)=C1" xsd:string [Term] id: CHEBI:32851 name: L-valinate namespace: chebi_ontology def: "The L-enantiomer of valinate." [] subset: 3_STAR synonym: "(2S)-2-amino-3-methylbutanoate" RELATED [IUPAC] synonym: "L-valinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-valine anion" RELATED [JCBN] xref: Beilstein:3933569 {source="Beilstein"} xref: Gmelin:325409 {source="Gmelin"} is_a: CHEBI:32859 ! valinate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:16414 ! L-valine relationship: is_enantiomer_of CHEBI:32855 ! D-valinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p-1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-BYPYZUCNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32852 name: L-valinium namespace: chebi_ontology def: "The L-enantiomer of valinium." [] subset: 3_STAR synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC] synonym: "L-valine cation" RELATED [JCBN] synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32860 ! valinium relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:16414 ! L-valine relationship: is_enantiomer_of CHEBI:32856 ! D-valinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12NO2" 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)/p+1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-BYPYZUCNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.15432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32855 name: D-valinate namespace: chebi_ontology def: "The D-enantiomer of valinate." [] subset: 3_STAR synonym: "(2R)-2-amino-3-methylbutanoate" RELATED [IUPAC] synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC] synonym: "D-valine anion" RELATED [JCBN] xref: Gmelin:325408 {source="Gmelin"} is_a: CHEBI:32859 ! valinate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:27477 ! D-valine relationship: is_enantiomer_of CHEBI:32851 ! L-valinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p-1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-SCSAIBSYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:32856 name: D-valinium namespace: chebi_ontology def: "The D-enantiomer of valinium." [] subset: 3_STAR synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC] synonym: "D-valine cation" RELATED [JCBN] synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32860 ! valinium relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:27477 ! D-valine relationship: is_enantiomer_of CHEBI:32852 ! L-valinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12NO2" 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)/p+1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-SCSAIBSYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.15432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@@H]([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32859 name: valinate namespace: chebi_ontology subset: 3_STAR synonym: "2-amino-3-methylbutanoate" RELATED [IUPAC] synonym: "val(-)" RELATED [IUPAC] synonym: "valinate" EXACT IUPAC_NAME [IUPAC] synonym: "valine anion" RELATED [JCBN] xref: Gmelin:49876 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:63471 ! branched-chain amino-acid anion relationship: is_conjugate_base_of CHEBI:27266 ! valine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(N)C([O-])=O" xsd:string [Term] id: CHEBI:32860 name: valinium namespace: chebi_ontology subset: 3_STAR synonym: "1-carboxy-2-methylpropan-1-aminium" RELATED [IUPAC] synonym: "H2val(+)" RELATED [IUPAC] synonym: "valine cation" RELATED [JCBN] synonym: "valinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1651060 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:27266 ! valine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12NO2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.15432" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C([NH3+])C(O)=O" xsd:string [Term] id: CHEBI:32862 name: L-prolinate namespace: chebi_ontology def: "An optically active form of prolinate having L-configuration." [] subset: 3_STAR synonym: "(2S)-pyrrolidine-2-carboxylate" RELATED [IUPAC] synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC] synonym: "L-proline anion" RELATED [JCBN] xref: Beilstein:4307988 {source="Beilstein"} xref: Gmelin:82610 {source="Gmelin"} xref: Reaxys:4307988 {source="Reaxys"} is_a: CHEBI:32871 ! prolinate is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17203 ! L-proline relationship: is_enantiomer_of CHEBI:32867 ! D-prolinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NO2" 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)/p-1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-BYPYZUCNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.12250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.05605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@@H]1CCCN1" xsd:string [Term] id: CHEBI:32863 name: secondary amine namespace: chebi_ontology alt_id: CHEBI:26618 alt_id: CHEBI:9078 def: "A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups." [] subset: 3_STAR synonym: "R2NH" RELATED [IUPAC] synonym: "Secondary amine" EXACT [KEGG_COMPOUND] synonym: "secondary amines" EXACT IUPAC_NAME [IUPAC] synonym: "sekundaeres Amin" RELATED [ChEBI] xref: KEGG:C02324 is_a: CHEBI:32952 ! amine is_a: CHEBI:50995 ! secondary amino compound relationship: is_conjugate_base_of CHEBI:137419 ! secondary ammonium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.01460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]N([*])[*]" xsd:string [Term] id: CHEBI:32864 name: L-prolinium namespace: chebi_ontology def: "An optically active form of prolinium having L-configuration." [] subset: 3_STAR synonym: "(2S)-2-carboxypyrrolidinium" RELATED [IUPAC] synonym: "L-proline cation" RELATED [JCBN] synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:363493 {source="Gmelin"} is_a: CHEBI:32872 ! prolinium relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17203 ! L-proline relationship: is_enantiomer_of CHEBI:32868 ! D-prolinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p+1/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-BYPYZUCNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@@H]1CCC[NH2+]1" xsd:string [Term] id: CHEBI:32867 name: D-prolinate namespace: chebi_ontology def: "An optically active form of prolinate having D-configuration." [] subset: 3_STAR synonym: "(2R)-pyrrolidine-2-carboxylate" RELATED [IUPAC] synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC] synonym: "D-proline anion" RELATED [JCBN] xref: Gmelin:533350 {source="Gmelin"} is_a: CHEBI:32871 ! prolinate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16313 ! D-proline relationship: is_enantiomer_of CHEBI:32862 ! L-prolinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NO2" 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)/p-1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-SCSAIBSYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.12250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.05605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@H]1CCCN1" xsd:string [Term] id: CHEBI:32868 name: D-prolinium namespace: chebi_ontology def: "An optically active form of prolinium having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-carboxypyrrolidinium" RELATED [IUPAC] synonym: "D-proline cation" RELATED [JCBN] synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:363492 {source="Gmelin"} is_a: CHEBI:32872 ! prolinium relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16313 ! D-proline relationship: is_enantiomer_of CHEBI:32864 ! L-prolinium property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p+1/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-SCSAIBSYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)[C@H]1CCC[NH2+]1" xsd:string [Term] id: CHEBI:32871 name: prolinate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "pro(-)" RELATED [IUPAC] synonym: "prolinate" EXACT IUPAC_NAME [IUPAC] synonym: "proline anion" RELATED [JCBN] synonym: "pyrrolidine-2-carboxylate" RELATED [IUPAC] xref: Beilstein:5387795 {source="Beilstein"} xref: Gmelin:50151 {source="Gmelin"} xref: Reaxys:5387795 {source="Reaxys"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:26271 ! proline property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.12256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.05605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1CCCN1" xsd:string [Term] id: CHEBI:32872 name: prolinium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group." [] subset: 3_STAR synonym: "2-carboxypyrrolidinium" RELATED [IUPAC] synonym: "H2pro(+)" RELATED [IUPAC] synonym: "proline cation" RELATED [JCBN] synonym: "prolinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:26271 ! proline property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10NO2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.13840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCC[NH2+]1" xsd:string [Term] id: CHEBI:32876 name: tertiary amine namespace: chebi_ontology alt_id: CHEBI:26879 alt_id: CHEBI:9458 def: "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups." [] subset: 3_STAR synonym: "R3N" RELATED [IUPAC] synonym: "tertiaeres Amin" RELATED [ChEBI] synonym: "Tertiary amine" EXACT [KEGG_COMPOUND] synonym: "tertiary amines" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C02196 is_a: CHEBI:32952 ! amine is_a: 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 "NR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.00670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N([*])[*]" xsd:string [Term] id: CHEBI:32877 name: primary amine namespace: chebi_ontology alt_id: CHEBI:26263 alt_id: CHEBI:26265 alt_id: CHEBI:8407 alt_id: CHEBI:8409 def: "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group." [] subset: 3_STAR synonym: "primaeres Amin" RELATED [ChEBI] synonym: "Primary amine" EXACT [KEGG_COMPOUND] synonym: "primary amines" EXACT IUPAC_NAME [IUPAC] synonym: "Primary monoamine" RELATED [KEGG_COMPOUND] synonym: "R-NH2" RELATED [IUPAC] synonym: "RCH2NH2" RELATED [KEGG_COMPOUND] xref: KEGG:C00375 xref: KEGG:C00893 xref: KEGG:C02580 is_a: CHEBI:32952 ! amine is_a: CHEBI:50994 ! primary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2NR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.02260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.01872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[*]" xsd:string [Term] id: CHEBI:32878 name: alkene namespace: chebi_ontology alt_id: CHEBI:22320 alt_id: CHEBI:2581 def: "An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc." [] subset: 3_STAR synonym: "Alkene" EXACT [KEGG_COMPOUND] synonym: "alkenes" RELATED [ChEBI] synonym: "olefin" RELATED [ChEBI] xref: KEGG:C01372 is_a: CHEBI:33645 ! acyclic olefin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.037" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.01565" xsd:string [Term] id: CHEBI:32879 name: propane namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): propellant. subset: 3_STAR synonym: "CH3-CH2-CH3" RELATED [IUPAC] synonym: "E944" RELATED [ChEBI] synonym: "Propan" RELATED [ChEBI] synonym: "propane" EXACT IUPAC_NAME [IUPAC] synonym: "propane" EXACT [UniProt] xref: Beilstein:1730718 {source="Beilstein"} xref: CAS:74-98-6 {source="NIST Chemistry WebBook"} xref: CAS:74-98-6 {source="ChemIDplus"} xref: Codex:\:944 xref: Europe:\:944 xref: Gmelin:25044 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B4446 is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18310 ! alkane is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:78017 ! food propellant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATUOYWHBWRKTHZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.09562" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC" xsd:string property_value: IAO:0000118 "propane" 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:32881 name: pentan-3-yl group namespace: chebi_ontology subset: 3_STAR synonym: "(CH3-CH2)2CH-" RELATED [IUPAC] synonym: "1-ethylpropyl" RELATED [IUPAC] synonym: "pentan-3-yl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22323 ! alkyl group relationship: is_substituent_group_from CHEBI:37830 ! pentane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.14084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.08608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(CC)*" xsd:string [Term] id: CHEBI:32888 name: gamma-hexachlorocyclohexane namespace: chebi_ontology alt_id: CHEBI:10567 alt_id: CHEBI:24184 alt_id: CHEBI:6473 subset: 3_STAR synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST_Chemistry_WebBook] synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC] synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" RELATED [KEGG_COMPOUND] synonym: "Benzene hexachloride" RELATED [KEGG_COMPOUND] synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-benzene hexachloride" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-BHC" RELATED [KEGG_COMPOUND] synonym: "gamma-BHC" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-HCH" RELATED [NIST_Chemistry_WebBook] synonym: "gamma-HCH" RELATED [ChEBI] synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG_COMPOUND] synonym: "gamma-hexachlorocyclohexane" EXACT [NIST_Chemistry_WebBook] synonym: "gamma-hexachlorocyclohexane" EXACT [UniProt] synonym: "gamma-Hexachlorzyklohexan" RELATED [ChEBI] synonym: "gamma-lindane" RELATED [NIST_Chemistry_WebBook] synonym: "Kwell" RELATED [NIST_Chemistry_WebBook] synonym: "Lindan" RELATED [ChEBI] synonym: "Lindane" RELATED [KEGG_COMPOUND] xref: Beilstein:1907337 {source="Beilstein"} xref: CAS:55963-79-6 {source="NIST Chemistry WebBook"} xref: CAS:58-89-9 {source="ChemIDplus"} xref: CAS:58-89-9 {source="KEGG COMPOUND"} xref: CAS:58-89-9 {source="NIST Chemistry WebBook"} xref: Drug_Central:1583 {source="DrugCentral"} xref: DrugBank:DB00431 xref: Gmelin:2179629 {source="Gmelin"} xref: KEGG:C06595 xref: KEGG:C07075 xref: KEGG:D00360 xref: PPDB:370 xref: UM-BBD_compID:c0141 {source="UM-BBD"} xref: VSDB:370 xref: Wikipedia:Lindane is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide is_a: CHEBI:24536 ! hexachlorocyclohexane relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:38706 ! pediculicide relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist 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 "C6H6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLYXXMFPNIAWKQ-GNIYUCBRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.86007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl" xsd:string [Term] id: CHEBI:32892 name: nonane namespace: chebi_ontology def: "A straight chain alkane composed of 9 carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]7-CH3" RELATED [IUPAC] synonym: "n-nonane" RELATED [NIST_Chemistry_WebBook] synonym: "Nonan" RELATED [ChEBI] synonym: "nonane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1696917 {source="Beilstein"} xref: CAS:111-84-2 {source="ChemIDplus"} xref: CAS:111-84-2 {source="NIST Chemistry WebBook"} xref: Gmelin:240576 {source="Gmelin"} xref: HMDB:HMDB0029595 xref: KNApSAcK:C00034882 xref: LIPID_MAPS_instance:LMFA11000579 {source="LIPID MAPS"} xref: PMID:23822267 {source="Europe PMC"} xref: Reaxys:1696917 {source="Reaxys"} is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:27311 ! volatile oil component property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H20" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKIMMITUMNQMOS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.25510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.15650" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCC" xsd:string [Term] id: CHEBI:32898 name: baccatin III namespace: chebi_ontology alt_id: CHEBI:13870 alt_id: CHEBI:29546 def: "A tetracyclic diterpenoid isolated from plant species of the genus Taxus." [] subset: 3_STAR synonym: "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one" RELATED [ChemIDplus] synonym: "Baccatin III" EXACT [KEGG_COMPOUND] synonym: "baccatin III" EXACT [UniProt] xref: Beilstein:1445625 {source="Beilstein"} xref: CAS:27548-93-2 {source="ChemIDplus"} xref: CAS:27548-93-2 {source="KEGG COMPOUND"} xref: KEGG:C11900 xref: PMID:23265441 {source="Europe PMC"} xref: PMID:24403190 {source="Europe PMC"} xref: PMID:24696551 {source="Europe PMC"} xref: Reaxys:1445625 {source="Reaxys"} xref: Wikipedia:Baccatin_III is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_parent_hydride CHEBI:36064 ! taxane 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 "C31H38O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVMSOCFBDVBLFW-VHLOTGQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "586.62682" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "586.24141" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" xsd:string [Term] id: CHEBI:32952 name: amine namespace: chebi_ontology alt_id: CHEBI:13814 alt_id: CHEBI:22474 alt_id: CHEBI:2641 def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups." [] subset: 3_STAR synonym: "Amin" RELATED [ChEBI] synonym: "Amine" EXACT [KEGG_COMPOUND] synonym: "amines" EXACT IUPAC_NAME [IUPAC] synonym: "Substituted amine" RELATED [KEGG_COMPOUND] xref: KEGG:C00706 is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:32955 name: epoxide namespace: chebi_ontology alt_id: CHEBI:13828 alt_id: CHEBI:23930 alt_id: CHEBI:4812 def: "Any cyclic ether in which the oxygen atom forms part of a 3-membered ring." [] subset: 3_STAR synonym: "Alkene oxide" RELATED [KEGG_COMPOUND] synonym: "an epoxide" RELATED [UniProt] synonym: "Epoxide" EXACT [KEGG_COMPOUND] synonym: "epoxides" EXACT IUPAC_NAME [IUPAC] synonym: "epoxides" RELATED [ChEBI] synonym: "Olefin oxide" RELATED [KEGG_COMPOUND] xref: KEGG:C00722 xref: PMID:10891060 {source="Europe PMC"} xref: Wikipedia:Epoxide is_a: CHEBI:37407 ! cyclic ether relationship: has_parent_hydride CHEBI:27561 ! oxirane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2OR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.02080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C1([*])OC1([*])[*]" xsd:string [Term] id: CHEBI:32957 name: lysophosphatidic acids namespace: chebi_ontology def: "Any monoacylglycerol phosphate obtained by hydrolytic removal of one of the two acyl groups of any phosphatidic acid or derivatives therein." [] subset: 3_STAR xref: Wikipedia:Lysophosphatidic_acid is_a: CHEBI:16961 ! monoacylglycerol phosphate [Term] id: CHEBI:32988 name: amide namespace: chebi_ontology alt_id: CHEBI:22473 alt_id: CHEBI:2633 def: "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] subset: 3_STAR synonym: "Amide" EXACT [KEGG_COMPOUND] synonym: "amides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00241 is_a: CHEBI:51143 ! nitrogen molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33017 name: diphosphate(1-) namespace: chebi_ontology def: "A monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid." [] subset: 3_STAR synonym: "H3P2O7(-)" RELATED [IUPAC] synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:185086 {source="Gmelin"} is_a: CHEBI:35782 ! diphosphate ion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:45212 ! diphosphate(2-) relationship: is_conjugate_base_of CHEBI:29888 ! diphosphoric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.96714" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.93595" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=O)OP(O)([O-])=O" xsd:string [Term] id: CHEBI:33019 name: diphosphate(3-) namespace: chebi_ontology def: "A trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid." [] subset: 3_STAR synonym: "diphosphate" RELATED [UniProt] synonym: "HP2O7(3-)" RELATED [IUPAC] synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:185088 {source="Beilstein"} is_a: CHEBI:35782 ! diphosphate ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:18361 ! diphosphate(4-) relationship: is_conjugate_base_of CHEBI:45212 ! diphosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.95126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.92140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP([O-])(=O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:33038 name: chromyl dichloride namespace: chebi_ontology subset: 3_STAR synonym: "(T-4)-dichlorodioxochromium" RELATED [ChemIDplus] synonym: "[CrCl2O2]" RELATED [MolBase] synonym: "chromium dichloride dioxide" RELATED [IUPAC] synonym: "chromium(VI) dioxychloride" RELATED [ChemIDplus] synonym: "chromyl chloride" RELATED [NIST_Chemistry_WebBook] synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "dichloridodioxidochromium" EXACT IUPAC_NAME [IUPAC] synonym: "dichlorodioxochromium" RELATED [NIST_Chemistry_WebBook] synonym: "dioxodichlorochromium" RELATED [NIST_Chemistry_WebBook] xref: CAS:14977-61-8 {source="NIST Chemistry WebBook"} xref: CAS:14977-61-8 {source="ChemIDplus"} xref: Gmelin:2231 {source="Gmelin"} xref: MolBase:620 is_a: CHEBI:35403 ! chromium coordination entity relationship: has_functional_parent CHEBI:33143 ! chromic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl2CrO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHXGRMIPHCAXFP-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.90030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.86804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[Cr](Cl)(=O)=O" xsd:string [Term] id: CHEBI:33070 name: indole-3-butyric acid namespace: chebi_ontology alt_id: CHEBI:24806 alt_id: CHEBI:39986 alt_id: CHEBI:5914 def: "A indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1." [] subset: 3_STAR synonym: "1H-indole-3-butanoic acid" RELATED [ChemIDplus] synonym: "3-INDOLEBUTYRIC ACID" RELATED [PDBeChem] synonym: "3-indolyl-gamma-butyric acid" RELATED [ChemIDplus] synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-(indol-3-yl)butyric acid" RELATED [ChemIDplus] synonym: "4-indol-3-ylbutyric acid" RELATED [ChemIDplus] synonym: "IBA" RELATED [ChemIDplus] synonym: "IBA" RELATED [KEGG_COMPOUND] synonym: "indole-3-butanoic acid" RELATED [ChemIDplus] synonym: "Indole-3-butyric acid" EXACT [KEGG_COMPOUND] synonym: "indole-3-butyric acid" EXACT [ChemIDplus] synonym: "Indolebutyric acid" RELATED [KEGG_COMPOUND] synonym: "Seradix" RELATED [ChemIDplus] xref: Beilstein:171120 {source="Beilstein"} xref: BPDB:1465 xref: CAS:133-32-4 {source="KEGG COMPOUND"} xref: CAS:133-32-4 {source="ChemIDplus"} xref: DrugBank:DB02740 xref: Gmelin:143637 {source="Gmelin"} xref: HMDB:HMDB0002096 xref: KEGG:C11284 xref: KNApSAcK:C00000116 xref: PDBeChem:3IB xref: PMID:23201417 {source="Europe PMC"} xref: PMID:23795714 {source="Europe PMC"} xref: Reaxys:171120 {source="Reaxys"} xref: Wikipedia:Indole-3-butyric_acid is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:143274 ! indole-3-butyrate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H13NO2" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JTEDVYBZBROSJT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "203.23710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "203.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCc1c[nH]c2ccccc12" xsd:string [Term] id: CHEBI:33093 name: boron trifluoride namespace: chebi_ontology subset: 3_STAR synonym: "[BF3]" RELATED [IUPAC] synonym: "BF3" RELATED [IUPAC] synonym: "boron fluoride" RELATED [NIST_Chemistry_WebBook] synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC] synonym: "Bortrifluorid" RELATED [ChEBI] synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC] synonym: "trifluoroborane" EXACT IUPAC_NAME [IUPAC] synonym: "trifluoroboron" RELATED [NIST_Chemistry_WebBook] xref: CAS:7637-07-2 {source="ChemIDplus"} xref: CAS:7637-07-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1519 {source="Gmelin"} is_a: CHEBI:38901 ! boron fluoride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BF3/c2-1(3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTEOIRVLGSZEPR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.80621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.00451" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FB(F)F" xsd:string [Term] id: CHEBI:33098 name: 2-nitrotoluene namespace: chebi_ontology def: "A mononitrotoluene that is toluene carrying a nitro substituent at position 2." [] subset: 3_STAR synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "2-methyl-1-nitrobenzene" RELATED [ChemIDplus] synonym: "2-nitrotoluene" EXACT [UniProt] synonym: "2-Nitrotoluol" RELATED [ChemIDplus] synonym: "o-methylnitrobenzene" RELATED [ChemIDplus] synonym: "o-nitrotoluene" RELATED [ChemIDplus] synonym: "o-Nitrotoluol" RELATED [ChEBI] synonym: "ONT" RELATED [NIST_Chemistry_WebBook] synonym: "ortho-Nitrotoluol" RELATED [ChemIDplus] xref: CAS:88-72-2 {source="ChemIDplus"} xref: CAS:88-72-2 {source="NIST Chemistry WebBook"} xref: CAS:88-72-2 {source="KEGG COMPOUND"} xref: KEGG:C19597 xref: MetaCyc:2-NITROTOLUENE xref: PMID:20582618 {source="Europe PMC"} xref: PMID:21432561 {source="Europe PMC"} xref: PMID:23153775 {source="Europe PMC"} xref: PMID:7944378 {source="Europe PMC"} xref: Reaxys:1907580 {source="Reaxys"} xref: Wikipedia:2-Nitrotoluene is_a: CHEBI:63171 ! mononitrotoluene 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 "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PLAZTCDQAHEYBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.13600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccccc1[N+]([O-])=O" xsd:string [Term] id: CHEBI:33101 name: nitrogen dioxide namespace: chebi_ontology alt_id: CHEBI:29332 alt_id: CHEBI:29784 alt_id: CHEBI:39851 subset: 3_STAR synonym: "(NO2)(.)" RELATED [IUPAC] synonym: "[NO2]" RELATED [MolBase] synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC] synonym: "NITROGEN DIOXIDE" EXACT [PDBeChem] synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC] synonym: "nitryl" RELATED [IUPAC] synonym: "NO2" RELATED [ChEBI] synonym: "NO2(.)" RELATED [IUPAC] synonym: "ONO(.)" RELATED [IUPAC] synonym: "Stickstoffdioxid" RELATED [NIST_Chemistry_WebBook] xref: CAS:10102-44-0 {source="ChemIDplus"} xref: CAS:10102-44-0 {source="NIST Chemistry WebBook"} xref: Gmelin:976 {source="Gmelin"} xref: MolBase:939 xref: PDBeChem:2NO is_a: CHEBI:35196 ! nitrogen oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" 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/NO2/c2-1-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JCXJVPUVTGWSNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.00554" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[N]=O" xsd:string [Term] id: CHEBI:3311 name: calcium carbonate namespace: chebi_ontology def: "A calcium salt with formula CCaO3." [] comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, anticaking agent, stabilizer, surface colourant. subset: 3_STAR synonym: "CaCO3" RELATED [IUPAC] synonym: "Calcium carbonate" EXACT [KEGG_COMPOUND] synonym: "calcium carbonate" EXACT IUPAC_NAME [IUPAC] synonym: "calcium carbonate (1:1)" RELATED [ChemIDplus] synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "Calciumcarbonat" RELATED [ChEBI] synonym: "carbonate de calcium" RELATED [ChEBI] synonym: "carbonato de calcio" RELATED [ChEBI] synonym: "carbonic acid calcium salt (1:1)" RELATED [ChemIDplus] synonym: "E 170" RELATED [ChEBI] synonym: "Kalziumkarbonat" RELATED [ChEBI] synonym: "kohlensaurer Kalk" RELATED [ChEBI] synonym: "Precipitated calcium carbonate" RELATED [KEGG_COMPOUND] xref: BPDB:108 xref: CAS:471-34-1 {source="ChemIDplus"} xref: CAS:471-34-1 {source="NIST Chemistry WebBook"} xref: CAS:471-34-1 {source="KEGG COMPOUND"} xref: Codex:\:170(i) xref: DrugBank:DB06724 xref: Europe:\:170 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3031 xref: KEGG:C08129 xref: KEGG:D00932 xref: PPDB:108 xref: Reaxys:8008338 {source="Reaxys"} xref: Wikipedia:Calcium_carbonate is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:35156 ! calcium salt is_a: CHEBI:46721 ! carbonate salt is_a: CHEBI:64708 ! one-carbon compound is_a: FOODON:03412972 ! food additive relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:65265 ! antacid relationship: has_role CHEBI:77182 ! food colouring relationship: has_role CHEBI:77960 ! food firming agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CCaO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTYYLEPIZMXCLO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.087" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.94733" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca+2].C(=O)([O-])[O-]" xsd:string property_value: IAO:0000118 "calcium carbonate" 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:33127 name: sulfadiazinate namespace: chebi_ontology subset: 3_STAR synonym: "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4148387 {source="Beilstein"} xref: Gmelin:332468 {source="Gmelin"} is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:9328 ! sulfadiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9N4O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SEJJCMKIFGUACV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.26900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.04517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1" xsd:string [Term] id: CHEBI:33135 name: pyrrolidine namespace: chebi_ontology def: "A cyclic amine whose five-membered ring contains four carbon atoms and one nitrogen atom; the parent compound of the pyrrolidine family." [] subset: 3_STAR synonym: "1-azacyclopentane" RELATED [ChemIDplus] synonym: "azacyclopentane" RELATED [ChemIDplus] synonym: "azolidine" RELATED [ChemIDplus] synonym: "butylenimine" RELATED [ChemIDplus] synonym: "perhydropyrrole" RELATED [ChemIDplus] synonym: "prolamine" RELATED [ChemIDplus] synonym: "pyrrolidine" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydropyrrole" RELATED [ChemIDplus] synonym: "tetramethylenimine" RELATED [ChemIDplus] xref: Beilstein:102395 {source="Beilstein"} xref: CAS:123-75-1 {source="ChemIDplus"} xref: CAS:123-75-1 {source="NIST Chemistry WebBook"} xref: Chemspider:29008 xref: FooDB:FDB007401 xref: Gmelin:1704 {source="Gmelin"} xref: HMDB:HMDB0031641 xref: PDBeChem:VES xref: PMID:1221030 {source="Europe PMC"} xref: PMID:18838771 {source="Europe PMC"} xref: PMID:20024446 {source="Europe PMC"} is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38260 ! pyrrolidines relationship: is_conjugate_base_of CHEBI:52145 ! pyrrolidinium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWRDLPDLKQPQOW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCNC1" xsd:string [Term] id: CHEBI:33140 name: pyrazolium namespace: chebi_ontology subset: 3_STAR synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC] synonym: "H2pz(+)" RELATED [IUPAC] xref: Beilstein:1560992 {source="Beilstein"} xref: Beilstein:6917432 {source="Beilstein"} xref: Gmelin:323116 {source="Gmelin"} is_a: CHEBI:38179 ! monocyclic heteroarene relationship: is_conjugate_acid_of CHEBI:17241 ! 1H-pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5N2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTKZEGDFNFYCGP-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.08528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.04472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1c[nH][nH+]c1" xsd:string [Term] id: CHEBI:33143 name: chromic acid namespace: chebi_ontology subset: 3_STAR synonym: "[CrO2(OH)2]" RELATED [ChEBI] synonym: "chromic acid" EXACT [ChemIDplus] synonym: "chromic(VI) acid" RELATED [ChemIDplus] synonym: "dihydrogen(tetraaoxidochromate)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC] synonym: "H2CrO4" RELATED [IUPAC] synonym: "tetraoxochromic acid" RELATED [IUPAC] xref: CAS:7738-94-5 {source="ChemIDplus"} xref: Gmelin:25982 {source="Gmelin"} is_a: CHEBI:35401 ! chromium oxoacid relationship: has_role CHEBI:63248 ! oxidising agent relationship: is_conjugate_acid_of CHEBI:33144 ! hydrogenchromate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CrH2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRVSOGSZCMJSLX-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.00958" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.93582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[Cr](=O)(=O)O[H]" xsd:string [Term] id: CHEBI:33144 name: hydrogenchromate namespace: chebi_ontology def: "A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid." [] subset: 3_STAR synonym: "[CrO3(OH)](-)" RELATED [ChEBI] synonym: "HCrO4(-)" RELATED [IUPAC] synonym: "hydrogen chromate" RELATED [IUPAC] synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidochromate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:81997 {source="Gmelin"} is_a: CHEBI:35402 ! chromium oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:35404 ! chromate(2-) relationship: is_conjugate_base_of CHEBI:33143 ! chromic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CrHO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNQOSLDJBAESSM-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.00164" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.92854" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[Cr]([O-])(=O)=O" xsd:string [Term] id: CHEBI:33173 name: benzimidazolide namespace: chebi_ontology subset: 3_STAR synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC] synonym: "bim" RELATED [IUPAC] synonym: "bzim" RELATED [IUPAC] xref: Beilstein:3904522 {source="Beilstein"} xref: Gmelin:326519 {source="Gmelin"} is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:41275 ! 1H-benzimidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLTWGRFNJPLFDA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.12808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.04582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2[n-]cnc2c1" xsd:string [Term] id: CHEBI:33186 name: malononitrile namespace: chebi_ontology def: "A dinitrile that is methane substituted by two cyano groups." [] subset: 3_STAR synonym: "dicyanmethane" RELATED [ChemIDplus] synonym: "dicyanomethane" RELATED [NIST_Chemistry_WebBook] synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC] synonym: "Malonsaeuredinitril" RELATED [ChEBI] synonym: "propanedinitrile" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:773697 {source="Beilstein"} xref: CAS:109-77-3 {source="ChemIDplus"} xref: CAS:109-77-3 {source="NIST Chemistry WebBook"} xref: Gmelin:1303 {source="Gmelin"} xref: PMID:24683341 {source="Europe PMC"} xref: Reaxys:773697 {source="Reaxys"} xref: Wikipedia:Malononitrile is_a: CHEBI:51308 ! dinitrile is_a: CHEBI:80291 ! aliphatic nitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2N2/c4-2-1-3-5/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CUONGYYJJVDODC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "66.06140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "66.02180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#CCC#N" xsd:string [Term] id: CHEBI:33187 name: oxomalononitrile namespace: chebi_ontology subset: 3_STAR synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC] synonym: "mesoxalonitrile" RELATED [ChemIDplus] synonym: "NC-CO-CN" RELATED [IUPAC] synonym: "oxomalononitrile" EXACT [IUPAC] synonym: "oxopropanedinitrile" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1699394 {source="Beilstein"} xref: CAS:1115-12-4 {source="ChemIDplus"} xref: CAS:1115-12-4 {source="NIST Chemistry WebBook"} xref: Gmelin:217598 {source="Gmelin"} is_a: CHEBI:51852 ! alpha-ketonitrile relationship: has_functional_parent CHEBI:33186 ! malononitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3N2O/c4-1-3(6)2-5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JSGHQDAEHDRLOI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.04498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.00106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(C#N)C#N" xsd:string [Term] id: CHEBI:33189 name: hydrazonomalononitrile namespace: chebi_ontology subset: 3_STAR synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC] synonym: "NC-C(=NNH2)-CN" RELATED [IUPAC] xref: Beilstein:1903731 {source="Beilstein"} is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38532 ! hydrazone relationship: has_functional_parent CHEBI:33187 ! oxomalononitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2N4/c4-1-3(2-5)7-6/h6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NYVGCXQGEYONIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.07494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "94.02795" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NN=C(C#N)C#N" xsd:string [Term] id: CHEBI:33202 name: 2-thiobarbituric acid namespace: chebi_ontology def: "A barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur." [] subset: 3_STAR synonym: "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" RELATED [IUPAC] synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" RELATED [ChemIDplus] synonym: "thiobarbituric acid" RELATED [ChemIDplus] xref: Beilstein:120663 {source="Beilstein"} xref: CAS:504-17-6 {source="ChemIDplus"} xref: Gmelin:101333 {source="Gmelin"} xref: PMID:18401456 {source="Europe PMC"} xref: PMID:22467201 {source="Europe PMC"} xref: PMID:22506924 {source="Europe PMC"} xref: PMID:23411186 {source="Europe PMC"} xref: PMID:23523734 {source="Europe PMC"} xref: PMID:23792287 {source="Europe PMC"} xref: PMID:23832025 {source="Europe PMC"} xref: PMID:23896130 {source="Europe PMC"} xref: PMID:3654008 {source="Europe PMC"} xref: Reaxys:120663 {source="Reaxys"} xref: Wikipedia:Thiobarbituric_acid is_a: CHEBI:22693 ! barbiturates relationship: has_role CHEBI:33893 ! reagent 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 "C4H4N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RVBUGGBMJDPOST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.15284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.99935" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CC(=O)NC(=S)N1" xsd:string [Term] id: CHEBI:33216 name: bisphenol A namespace: chebi_ontology alt_id: CHEBI:22900 alt_id: CHEBI:31295 alt_id: CHEBI:47094 def: "A bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups." [] subset: 3_STAR synonym: "2, 2-Bis(4-hydroxyphenyl)propane" RELATED [HMDB] synonym: "2,2-Bis(4'-hydroxyphenyl)propane" RELATED [HMDB] synonym: "2,2-Bis(4-Hydroxyphenyl)propane" RELATED [KEGG_COMPOUND] synonym: "2,2-Bis(p-hydroxyphenyl)propane" RELATED [ChemIDplus] synonym: "2,2-Di(4-hydroxyphenyl)propane" RELATED [ChemIDplus] synonym: "2,2-Di(4-phenylol)propane" RELATED [ChemIDplus] synonym: "4,4'-(1-Methylethane-1,1-diyl)diphenol" RELATED [HMDB] synonym: "4,4'-(1-Methylethylidene)bisphenol" RELATED [ChemIDplus] synonym: "4,4'-(Propane-2,2-diyl)diphenol" RELATED [HMDB] synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Bisphenol A" RELATED [ChemIDplus] synonym: "4,4'-Isopropylidenediphenol" RELATED [ChemIDplus] synonym: "Bisphenol A" EXACT [KEGG_COMPOUND] synonym: "bisphenol A" EXACT [UniProt] synonym: "bisphenol-A" RELATED [ChEBI] synonym: "BPA" RELATED [HMDB] synonym: "Dianin's compound" RELATED [ChEBI] xref: CAS:80-05-7 {source="NIST Chemistry WebBook"} xref: CAS:80-05-7 {source="ChemIDplus"} xref: CAS:80-05-7 {source="KEGG COMPOUND"} xref: DrugBank:DB06973 xref: HMDB:HMDB0032133 xref: KEGG:C13624 xref: LINCS:LSM-37080 xref: PDBeChem:2OH xref: PMID:10593191 {source="Europe PMC"} xref: PMID:11361040 {source="Europe PMC"} xref: PMID:12860292 {source="Europe PMC"} xref: PMID:15936980 {source="Europe PMC"} xref: PMID:16904728 {source="Europe PMC"} xref: PMID:24471646 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:25148994 {source="Europe PMC"} xref: PMID:25524584 {source="Europe PMC"} xref: PMID:25569640 {source="Europe PMC"} xref: PMID:25637671 {source="Europe PMC"} xref: PMID:25663485 {source="Europe PMC"} xref: Reaxys:1107700 {source="Reaxys"} xref: UM-BBD_compID:c0764 {source="UM-BBD"} xref: Wikipedia:Bisphenol_A is_a: CHEBI:22901 ! bisphenol relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:76988 ! xenoestrogen 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 "C15H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IISBACLAFKSPIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.291" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1" xsd:string [Term] id: CHEBI:33217 name: 3,3',5,5'-tetrabromobisphenol A namespace: chebi_ontology alt_id: CHEBI:19864 alt_id: CHEBI:32196 def: "A bromobisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups and the phenyl rings are substituted by bromo groups at positions 2, 2', 6 and 6'. It is a brominated flame retardant." [] subset: 3_STAR synonym: "2,2',6,6'-Tetrabromobisphenol A" RELATED [ChemIDplus] synonym: "2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane" RELATED [ChemIDplus] synonym: "3,3',5,5'-Tetrabromobisphenol A" EXACT [KEGG_COMPOUND] synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" RELATED [ChemIDplus] synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" RELATED [NIST_Chemistry_WebBook] synonym: "4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" RELATED [ChemIDplus] synonym: "Tetrabromobisphenol A" RELATED [KEGG_COMPOUND] synonym: "tetrabromobisphenol-A" RELATED [ChEBI] xref: CAS:79-94-7 {source="ChemIDplus"} xref: CAS:79-94-7 {source="KEGG COMPOUND"} xref: KEGG:C13620 xref: PMID:17784851 {source="Europe PMC"} xref: PMID:24060738 {source="Europe PMC"} xref: PMID:24709479 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: Reaxys:1889048 {source="Reaxys"} xref: UM-BBD_compID:c0763 {source="UM-BBD"} xref: Wikipedia:Tetrabromobisphenol_A is_a: CHEBI:172368 ! brominated flame retardant is_a: CHEBI:22931 ! bromobisphenol relationship: has_functional_parent CHEBI:33216 ! bisphenol A property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12Br4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEORPZCZECFIRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "543.87058" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "539.75708" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" xsd:string [Term] id: CHEBI:33224 name: chromane namespace: chebi_ontology def: "A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3." [] subset: 3_STAR synonym: "3,4-dihydro-2H-1-benzopyran" RELATED [NIST_Chemistry_WebBook] synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-dihydrobenzo[b]pyran" RELATED [ChEBI] synonym: "Chroman" RELATED [NIST_Chemistry_WebBook] synonym: "chromane" EXACT [IUPAC] xref: Beilstein:116150 {source="Beilstein"} xref: CAS:493-08-3 {source="ChemIDplus"} xref: CAS:493-08-3 {source="NIST Chemistry WebBook"} xref: Gmelin:122981 {source="Gmelin"} xref: Reaxys:116150 {source="Reaxys"} is_a: CHEBI:23230 ! chromanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZWXIQHBIQLMPN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1COc2ccccc2C1" xsd:string [Term] id: CHEBI:33229 name: vitamin (role) namespace: chebi_ontology alt_id: CHEBI:10004 alt_id: CHEBI:27305 def: "A biochemical role played by any micronutrient that is an organic compound. Vitamins are present in foods in small amounts and are essential to normal metabolism and biochemical functions, usually as coenzymes. The term \"vitamines\" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines." [] subset: 3_STAR synonym: "vitamin" RELATED [ChEBI] synonym: "vitamina" RELATED [ChEBI] synonym: "vitaminas" RELATED [ChEBI] synonym: "vitamine" RELATED [ChEBI] synonym: "vitamines" RELATED [ChEBI] synonym: "vitamins" RELATED [ChEBI] synonym: "vitaminum" RELATED [ChEBI] xref: Wikipedia:Vitamin is_a: CHEBI:27027 ! micronutrient is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:33231 name: antitubercular agent namespace: chebi_ontology def: "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis." [] subset: 3_STAR synonym: "antitubercular" RELATED [ChEBI] synonym: "antitubercular agents" RELATED [ChEBI] synonym: "antitubercular drug" RELATED [ChEBI] synonym: "antitubercular drugs" RELATED [ChEBI] synonym: "tuberculostatic agent" RELATED [ChEBI] is_a: CHEBI:64912 ! antimycobacterial drug [Term] id: CHEBI:33232 name: application namespace: chebi_ontology def: "Intended use of the molecular entity or part thereof by humans." [] subset: 3_STAR is_a: BFO:0000023 ! role is_a: CHEBI:50906 ! role [Term] id: CHEBI:33233 name: fundamental particle namespace: chebi_ontology def: "A particle not known to have substructure." [] subset: 3_STAR synonym: "elementary particle" EXACT IUPAC_NAME [IUPAC] synonym: "elementary particles" RELATED [ChEBI] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:33234 name: vitamin E namespace: chebi_ontology def: "Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen." [] subset: 3_STAR synonym: "vitamin E" EXACT [ChemIDplus] synonym: "vitamin E vitamer" RELATED [ChEBI] synonym: "vitamin E vitamers" RELATED [ChEBI] synonym: "vitamin-E" RELATED [ChEBI] synonym: "vitamins E" RELATED [ChEBI] xref: http://www.langual.org/langual_thesaurus.asp?termid=B3753 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3784 xref: MetaCyc:Vitamin-E xref: PMID:33684201 {source="Europe PMC"} xref: PMID:33847203 {source="Europe PMC"} xref: PMID:33896432 {source="Europe PMC"} xref: PMID:34277234 {source="Europe PMC"} xref: PMID:34278890 {source="Europe PMC"} xref: PMID:7898412 {source="Europe PMC"} xref: PMID:7901680 {source="Europe PMC"} xref: Wikipedia:Vitamin_E is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:23229 ! chromanol is_a: FOODON:03413751 ! food supplements, vitamin substances (ec) relationship: has_functional_parent CHEBI:78631 ! chroman-6-ol relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:24020 ! fat-soluble vitamin (role) property_value: IAO:0000118 "d-alpha-tocopherol" xsd:string property_value: IAO:0000118 "vitamin e" 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:33238 name: monoatomic entity namespace: chebi_ontology def: "A monoatomic entity is a molecular entity consisting of a single atom." [] subset: 3_STAR synonym: "atomic entity" RELATED [ChEBI] synonym: "monoatomic entities" RELATED [ChEBI] is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:33240 name: coordination entity namespace: chebi_ontology def: "An assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands)." [] subset: 3_STAR synonym: "coordination compounds" RELATED [ChEBI] synonym: "coordination entities" EXACT IUPAC_NAME [IUPAC] synonym: "coordination entity" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:33241 name: oxoacid derivative namespace: chebi_ontology subset: 3_STAR synonym: "oxoacid derivatives" RELATED [ChEBI] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_functional_parent CHEBI:24833 ! oxoacid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33242 name: inorganic hydride namespace: chebi_ontology subset: 3_STAR synonym: "inorganic hydrides" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33692 ! hydrides [Term] id: CHEBI:33245 name: organic fundamental parent namespace: chebi_ontology def: "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system." [] subset: 3_STAR synonym: "organic fundamental parents" RELATED [ChEBI] synonym: "organic parent hydrides" RELATED [ChEBI] is_a: CHEBI:37175 ! organic hydride is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33246 name: inorganic group namespace: chebi_ontology def: "Any substituent group which does not contain carbon." [] subset: 3_STAR synonym: "inorganic groups" RELATED [ChEBI] is_a: CHEBI:24433 ! group [Term] id: CHEBI:33247 name: organic group namespace: chebi_ontology def: "Any substituent group or skeleton containing carbon." [] subset: 3_STAR synonym: "organic groups" RELATED [ChEBI] is_a: CHEBI:24433 ! group relationship: is_substituent_group_from CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33248 name: hydrocarbyl group namespace: chebi_ontology def: "A univalent group formed by removing a hydrogen atom from a hydrocarbon." [] subset: 3_STAR synonym: "groupe hydrocarbyle" RELATED [IUPAC] synonym: "grupo hidrocarbilo" RELATED [IUPAC] synonym: "grupos hidrocarbilo" RELATED [IUPAC] synonym: "hydrocarbyl group" EXACT [IUPAC] synonym: "hydrocarbyl groups" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:33249 name: organyl group namespace: chebi_ontology def: "Any organic substituent group, regardless of functional type, having one free valence at a carbon atom." [] subset: 3_STAR synonym: "groupe organyle" RELATED [IUPAC] synonym: "grupo organilo" RELATED [IUPAC] synonym: "grupos organilo" RELATED [IUPAC] synonym: "organyl group" EXACT IUPAC_NAME [IUPAC] synonym: "organyl groups" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51447 ! organic univalent group [Term] id: CHEBI:33250 name: atom namespace: chebi_ontology alt_id: CHEBI:22671 alt_id: CHEBI:23907 def: "A chemical entity constituting the smallest component of an element having the chemical properties of the element." [] subset: 3_STAR synonym: "atom" EXACT IUPAC_NAME [IUPAC] synonym: "atome" RELATED [IUPAC] synonym: "atomo" RELATED [IUPAC] synonym: "atoms" RELATED [ChEBI] synonym: "atomus" RELATED [ChEBI] synonym: "element" RELATED [ChEBI] synonym: "elements" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity relationship: has_part CHEBI:10545 ! electron relationship: has_part CHEBI:33252 ! atomic nucleus property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33252 name: atomic nucleus namespace: chebi_ontology def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." [] subset: 3_STAR synonym: "Atomkern" RELATED [ChEBI] synonym: "Kern" RELATED [ChEBI] synonym: "noyau" RELATED [IUPAC] synonym: "noyau atomique" RELATED [ChEBI] synonym: "nuclei" RELATED [ChEBI] synonym: "nucleo" RELATED [IUPAC] synonym: "nucleo atomico" RELATED [ChEBI] synonym: "nucleus" EXACT IUPAC_NAME [IUPAC] synonym: "nucleus atomi" RELATED [ChEBI] is_a: CHEBI:36347 ! nuclear particle relationship: has_part CHEBI:33253 ! nucleon [Term] id: CHEBI:33253 name: nucleon namespace: chebi_ontology def: "Heavy nuclear particle: proton or neutron." [] subset: 3_STAR synonym: "nucleon" EXACT [IUPAC] synonym: "nucleon" EXACT IUPAC_NAME [IUPAC] synonym: "nucleons" RELATED [ChEBI] synonym: "Nukleon" RELATED [ChEBI] synonym: "Nukleonen" RELATED [ChEBI] is_a: CHEBI:36339 ! baryon is_a: CHEBI:36347 ! nuclear particle [Term] id: CHEBI:33255 name: alkylmercury compound namespace: chebi_ontology alt_id: CHEBI:22336 alt_id: CHEBI:2589 subset: 3_STAR synonym: "Alkylmercury" RELATED [KEGG_COMPOUND] synonym: "alkylmercury compounds" RELATED [ChEBI] synonym: "Alkylmercury ion" RELATED [KEGG_COMPOUND] synonym: "RHg+" RELATED [KEGG_COMPOUND] xref: KEGG:C01343 xref: KEGG:C01886 is_a: CHEBI:25706 ! organomercury compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HgR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.97064" xsd:string [Term] id: CHEBI:33256 name: primary amide namespace: chebi_ontology def: "A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group." [] subset: 3_STAR synonym: "primary amide" EXACT [IUPAC] synonym: "primary amides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32988 ! amide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33257 name: secondary amide namespace: chebi_ontology def: "A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group." [] subset: 3_STAR synonym: "secondary amide" EXACT IUPAC_NAME [IUPAC] synonym: "secondary amides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32988 ! amide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33259 name: elemental molecular entity namespace: chebi_ontology def: "A molecular entity all atoms of which have the same atomic number." [] subset: 3_STAR synonym: "homoatomic entity" RELATED [ChEBI] synonym: "homoatomic molecular entities" RELATED [ChEBI] synonym: "homoatomic molecular entity" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity is_a: CHEBI:46662 ! mineral property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33260 name: elemental hydrogen is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33259 ! elemental molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity [Term] id: CHEBI:33261 name: organosulfur compound namespace: chebi_ontology alt_id: CHEBI:23010 alt_id: CHEBI:25714 def: "An organosulfur compound is a compound containing at least one carbon-sulfur bond." [] subset: 3_STAR synonym: "organosulfur compound" EXACT [ChEBI] synonym: "organosulfur compounds" RELATED [ChEBI] xref: Wikipedia:Organosulfur_compounds is_a: CDNO:0000021 ! dietary sulfur is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36962 ! organochalcogen compound 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:33262 name: elemental oxygen namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:33263 name: diatomic oxygen namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33262 ! elemental oxygen 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/mass "31.999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.98983" xsd:string [Term] id: CHEBI:33265 name: triatomic oxygen is_a: CHEBI:33262 ! elemental oxygen [Term] id: CHEBI:33266 name: diatomic nitrogen namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33267 ! elemental nitrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "28.013" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.00615" xsd:string [Term] id: CHEBI:33267 name: elemental nitrogen namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33465 ! elemental pnictogen is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33273 name: polyatomic anion namespace: chebi_ontology def: "An anion consisting of more than one atom." [] subset: 3_STAR synonym: "polyatomic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36358 ! polyatomic ion [Term] id: CHEBI:33280 name: molecular messenger namespace: chebi_ontology subset: 3_STAR synonym: "chemical messenger" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:33281 name: antimicrobial agent namespace: chebi_ontology alt_id: CHEBI:22582 def: "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans." [] subset: 3_STAR synonym: "antibiotic" RELATED [ChEBI] synonym: "antibiotics" RELATED [ChEBI] synonym: "Antibiotika" RELATED [ChEBI] synonym: "Antibiotikum" RELATED [ChEBI] synonym: "antibiotique" RELATED [IUPAC] synonym: "antimicrobial" RELATED [ChEBI] synonym: "antimicrobial agents" RELATED [ChEBI] synonym: "antimicrobials" RELATED [ChEBI] synonym: "microbicide" RELATED [ChEBI] synonym: "microbicides" RELATED [ChEBI] xref: PMID:12964249 "Europe PMC" xref: PMID:12964249 {source="Europe PMC"} xref: PMID:22117953 "Europe PMC" xref: PMID:22117953 {source="Europe PMC"} xref: PMID:22439833 "Europe PMC" xref: PMID:22439833 {source="Europe PMC"} xref: PMID:22849268 "Europe PMC" xref: PMID:22849268 {source="Europe PMC"} xref: PMID:22849276 "Europe PMC" xref: PMID:22849276 {source="Europe PMC"} xref: PMID:22958833 "Europe PMC" xref: PMID:22958833 {source="Europe PMC"} is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:33282 name: antibacterial agent namespace: chebi_ontology def: "A substance (or active part thereof) that kills or slows the growth of bacteria." [] subset: 3_STAR synonym: "antibacterial agents" RELATED [ChEBI] synonym: "antibacterials" RELATED [ChEBI] synonym: "bactericide" RELATED [ChEBI] synonym: "bactericides" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:33284 name: nutrient namespace: chebi_ontology def: "A nutrient is a food component that an organism uses to survive and grow." [] subset: 3_STAR synonym: "nutrients" RELATED [ChEBI] is_a: CHEBI:78295 ! food component [Term] id: CHEBI:33285 name: heteroorganic entity namespace: chebi_ontology def: "A heteroorganic entity is an organic molecular entity in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." [] subset: 3_STAR synonym: "heteroorganic entities" RELATED [ChEBI] synonym: "organoelement compounds" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33286 name: agrochemical namespace: chebi_ontology def: "An agrochemical is a substance that is used in agriculture or horticulture." [] subset: 3_STAR synonym: "agrichemical" RELATED [ChEBI] synonym: "agrichemicals" RELATED [ChEBI] synonym: "agricultural chemicals" RELATED [ChEBI] synonym: "agrochemicals" RELATED [ChEBI] xref: Wikipedia:Agrochemical is_a: CHEBI:33232 ! application [Term] id: CHEBI:33287 name: fertilizer namespace: chebi_ontology def: "A fertilizer is any substance that is added to soil or water to assist the growth of plants." [] subset: 3_STAR synonym: "fertiliser" RELATED [ChEBI] synonym: "fertilizers" RELATED [ChEBI] is_a: CHEBI:33286 ! agrochemical [Term] id: CHEBI:33288 name: rodenticide namespace: chebi_ontology def: "A substance used to destroy rodent pests." [] subset: 3_STAR synonym: "rodenticides" RELATED [ChEBI] xref: Wikipedia:Rodenticide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33289 name: avicide namespace: chebi_ontology def: "A substance used to destroy bird pests (class Aves)." [] subset: 3_STAR synonym: "avicides" RELATED [ChEBI] xref: Wikipedia:Avicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33290 name: food namespace: chebi_ontology def: "A physiological role played by any substance of either plant, animal or artificial origin which contains essential body nutrients that can be ingested by an organism to provide energy, promote growth, and maintain the processes of life." [] def: "Any material that can be ingested by an organism." [] subset: 3_STAR synonym: "food material" RELATED [ChEBI] synonym: "food materials" RELATED [ChEBI] synonym: "food role" RELATED [ChEBI] synonym: "foods" RELATED [ChEBI] synonym: "foodstuff" RELATED [ChEBI] synonym: "foodstuffs" RELATED [ChEBI] is_a: CHEBI:52211 ! physiological role relationship: has_part CHEBI:78295 ! food component property_value: GENEPIO:0000006 "food role" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33292 name: fuel namespace: chebi_ontology def: "An energy-rich substance that can be transformed with release of usable energy." [] subset: 3_STAR is_a: CHEBI:33232 ! application [Term] id: CHEBI:33295 name: diagnostic agent namespace: chebi_ontology def: "A substance administered to aid diagnosis of a disease." [] subset: 3_STAR synonym: "diagnostic aid" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:33296 name: alkali metal molecular entity namespace: chebi_ontology def: "A molecular entity containing one or more atoms of an alkali metal." [] subset: 3_STAR synonym: "alkali metal molecular entities" RELATED [ChEBI] is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:22314 ! alkali metal atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33298 name: lithium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "lithium compounds" RELATED [ChEBI] synonym: "lithium molecular entities" RELATED [ChEBI] synonym: "lithium molecular entity" EXACT [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:30145 ! lithium atom [Term] id: CHEBI:33299 name: alkaline earth molecular entity namespace: chebi_ontology def: "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal." [] subset: 3_STAR synonym: "alkaline earth compounds" RELATED [ChEBI] synonym: "alkaline earth molecular entities" RELATED [ChEBI] synonym: "alkaline earth molecular entity" EXACT [ChEBI] synonym: "alkaline-earth compounds" RELATED [ChEBI] is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:22313 ! alkaline earth metal atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33300 name: pnictogen namespace: chebi_ontology def: "Any p-block element atom that is in group 15 of the periodic table: nitrogen, phosphorus, arsenic, antimony and bismuth." [] subset: 3_STAR synonym: "group 15 elements" RELATED [ChEBI] synonym: "group V elements" RELATED [ChEBI] synonym: "nitrogenoideos" RELATED [ChEBI] synonym: "nitrogenoides" RELATED [ChEBI] synonym: "pnictogene" RELATED [ChEBI] synonym: "pnictogenes" RELATED [ChEBI] synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33301 name: bismuth atom namespace: chebi_ontology subset: 3_STAR synonym: "83Bi" RELATED [IUPAC] synonym: "Bi" RELATED [IUPAC] synonym: "Bismut" RELATED [ChEBI] synonym: "bismuth" EXACT IUPAC_NAME [IUPAC] synonym: "bismuth" RELATED [ChEBI] synonym: "bismuto" RELATED [ChEBI] synonym: "Wismut" RELATED [ChEBI] xref: CAS:7440-69-9 {source="ChemIDplus"} xref: WebElements:Bi is_a: CHEBI:33300 ! pnictogen is_a: CHEBI:33521 ! metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Bi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Bi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JCXGWMGPZLAOME-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.98038" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.98040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Bi]" xsd:string [Term] id: CHEBI:33302 name: pnictogen molecular entity namespace: chebi_ontology def: "A p-block molecular entity containing any pnictogen." [] subset: 3_STAR synonym: "pnictogen molecular entities" RELATED [ChEBI] synonym: "pnictogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33300 ! pnictogen property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33303 name: chalcogen namespace: chebi_ontology def: "Any p-block element belonging to the group 16 family of the periodic table." [] subset: 3_STAR synonym: "anfigeno" RELATED [ChEBI] synonym: "anfigenos" RELATED [ChEBI] synonym: "calcogeno" RELATED [ChEBI] synonym: "calcogenos" RELATED [ChEBI] synonym: "chalcogen" EXACT IUPAC_NAME [IUPAC] synonym: "chalcogene" RELATED [ChEBI] synonym: "chalcogenes" RELATED [ChEBI] synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC] synonym: "Chalkogen" RELATED [ChEBI] synonym: "Chalkogene" RELATED [ChEBI] synonym: "group 16 elements" RELATED [ChEBI] synonym: "group VI elements" RELATED [ChEBI] xref: PMID:17084588 "Europe PMC" xref: PMID:17084588 {source="Europe PMC"} is_a: CHEBI:33560 ! p-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33304 name: chalcogen molecular entity namespace: chebi_ontology def: "Any p-block molecular entity containing a chalcogen." [] subset: 3_STAR synonym: "chalcogen compounds" RELATED [ChEBI] synonym: "chalcogen molecular entities" RELATED [ChEBI] synonym: "chalcogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33303 ! chalcogen property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33305 name: tellurium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "tellurium compounds" RELATED [ChEBI] synonym: "tellurium molecular entities" RELATED [ChEBI] synonym: "tellurium molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:30452 ! tellurium atom [Term] id: CHEBI:33306 name: carbon group element atom namespace: chebi_ontology subset: 3_STAR synonym: "carbon group element" RELATED [ChEBI] synonym: "carbon group elements" RELATED [ChEBI] synonym: "carbonoides" RELATED [ChEBI] synonym: "cristallogene" RELATED [ChEBI] synonym: "cristallogenes" RELATED [ChEBI] synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC] synonym: "group IV elements" RELATED [ChEBI] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33307 name: thiocarboxylic acid namespace: chebi_ontology def: "An organic acid in which one or both oxygens of a carboxy group have been replaced by divalent sulfur." [] subset: 3_STAR synonym: "carbothioic acids" EXACT IUPAC_NAME [IUPAC] synonym: "thiocarboxylic acid" EXACT [IUPAC] synonym: "thiocarboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "thiocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:64709 ! organic acid [Term] id: CHEBI:33308 name: carboxylic ester namespace: chebi_ontology alt_id: CHEBI:13204 alt_id: CHEBI:23028 alt_id: CHEBI:3408 def: "An ester of a carboxylic acid, R(1)C(=O)OR(2), where R(1) = H or organyl and R(2) = organyl." [] subset: 3_STAR synonym: "a carboxylic ester" RELATED [UniProt] synonym: "carboxylic acid esters" RELATED [ChEBI] synonym: "Carboxylic ester" EXACT [KEGG_COMPOUND] synonym: "carboxylic esters" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C02391 xref: Wikipedia:Ester is_a: CHEBI:35701 ! ester 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 "CO2R2" 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 "[*]C(=O)O[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33309 name: noble gas atom namespace: chebi_ontology subset: 3_STAR synonym: "Edelgas" RELATED [ChEBI] synonym: "Edelgase" RELATED [ChEBI] synonym: "gas noble" RELATED [ChEBI] synonym: "gases nobles" RELATED [ChEBI] synonym: "gaz noble" RELATED [ChEBI] synonym: "gaz nobles" RELATED [ChEBI] synonym: "group 18 elements" RELATED [IUPAC] synonym: "group VIII elements" RELATED [ChEBI] synonym: "inert gases" RELATED [ChEBI] synonym: "noble gas" EXACT IUPAC_NAME [IUPAC] synonym: "noble gas" RELATED [ChEBI] synonym: "noble gases" EXACT IUPAC_NAME [IUPAC] synonym: "rare gases" RELATED [ChEBI] is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33318 ! main group element atom [Term] id: CHEBI:33314 name: radon atom namespace: chebi_ontology subset: 3_STAR synonym: "86Rn" RELATED [IUPAC] synonym: "niton" RELATED [ChemIDplus] synonym: "radium emanation" RELATED [ChemIDplus] synonym: "radon" EXACT IUPAC_NAME [IUPAC] synonym: "radon" RELATED [ChEBI] synonym: "Rn" RELATED [IUPAC] xref: CAS:10043-92-2 {source="NIST Chemistry WebBook"} xref: CAS:10043-92-2 {source="ChemIDplus"} xref: Gmelin:16242 {source="Gmelin"} xref: WebElements:Rn is_a: CHEBI:33309 ! noble gas atom is_a: CHEBI:33560 ! p-block element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Rn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Rn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SYUHGPGVQRZVTB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Rn]" xsd:string [Term] id: CHEBI:33317 name: boron group element atom namespace: chebi_ontology subset: 3_STAR synonym: "boron group element" RELATED [ChEBI] synonym: "boron group elements" RELATED [ChEBI] synonym: "Element der Borgruppe" RELATED [ChEBI] synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC] synonym: "group III elements" RELATED [ChEBI] is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:33318 name: main group element atom namespace: chebi_ontology def: "An atom belonging to one of the main groups (found in the s- and p- blocks) of the periodic table." [] subset: 3_STAR synonym: "Hauptgruppenelement" RELATED [ChEBI] synonym: "Hauptgruppenelemente" RELATED [ChEBI] synonym: "main group element" RELATED [ChEBI] synonym: "main group elements" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33250 ! atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33320 name: actinoid atom namespace: chebi_ontology subset: 3_STAR synonym: "actinide" RELATED [ChEBI] synonym: "actinides" RELATED [ChEBI] synonym: "Actinoid" RELATED [ChEBI] synonym: "actinoid" RELATED [ChEBI] synonym: "Actinoide" RELATED [ChEBI] synonym: "Actinoidenelemente" RELATED [ChEBI] synonym: "Actinoidengruppe" RELATED [ChEBI] synonym: "actinoids" EXACT IUPAC_NAME [IUPAC] synonym: "Aktinoide" RELATED [ChEBI] synonym: "Aktinoidenelemente" RELATED [ChEBI] synonym: "An" RELATED [ChEBI] is_a: CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33324 name: strontium atom namespace: chebi_ontology subset: 3_STAR synonym: "38Sr" RELATED [IUPAC] synonym: "estroncio" RELATED [ChEBI] synonym: "Sr" RELATED [IUPAC] synonym: "strontium" EXACT IUPAC_NAME [IUPAC] synonym: "strontium" RELATED [ChEBI] xref: CAS:7440-24-6 {source="NIST Chemistry WebBook"} xref: CAS:7440-24-6 {source="ChemIDplus"} xref: WebElements:Sr is_a: CHEBI:22313 ! alkaline earth metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Sr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Sr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIOAGBVUUVVLOB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.62000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.90561" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Sr]" xsd:string [Term] id: CHEBI:33327 name: silicon oxide namespace: chebi_ontology subset: 3_STAR synonym: "oxides of silicon" RELATED [ChEBI] synonym: "silicon oxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:26677 ! silicon molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33329 name: silicon hydride namespace: chebi_ontology subset: 3_STAR synonym: "silicon hydride" EXACT [ChEBI] synonym: "silicon hydrides" RELATED [ChEBI] is_a: CHEBI:26677 ! silicon molecular entity is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:33338 name: aryl group namespace: chebi_ontology def: "A group derived from an arene by removal of a hydrogen atom from a ring carbon atom." [] subset: 3_STAR synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC] synonym: "Arylgruppe" RELATED [ChEBI] synonym: "groupe aryle" RELATED [IUPAC] synonym: "grupos arilo" RELATED [IUPAC] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:33658 ! arene [Term] id: CHEBI:33340 name: zinc group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 12 elements" EXACT IUPAC_NAME [IUPAC] synonym: "zinc group element" RELATED [ChEBI] synonym: "zinc group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33341 name: titanium atom namespace: chebi_ontology subset: 3_STAR synonym: "22Ti" RELATED [IUPAC] synonym: "Ti" RELATED [IUPAC] synonym: "Titan" RELATED [ChEBI] synonym: "titane" RELATED [ChEBI] synonym: "titanio" RELATED [ChEBI] synonym: "titanium" EXACT IUPAC_NAME [IUPAC] synonym: "titanium" RELATED [ChEBI] xref: CAS:7440-32-6 {source="NIST Chemistry WebBook"} xref: CAS:7440-32-6 {source="ChemIDplus"} xref: WebElements:Ti is_a: CHEBI:33345 ! titanium group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTAQQCXQSZGOHL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.86700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.94794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ti]" xsd:string [Term] id: CHEBI:33342 name: zirconium atom namespace: chebi_ontology subset: 3_STAR synonym: "40Zr" RELATED [IUPAC] synonym: "circonio" RELATED [ChEBI] synonym: "zirconio" RELATED [ChEBI] synonym: "zirconium" EXACT IUPAC_NAME [IUPAC] synonym: "zirconium" RELATED [ChEBI] synonym: "Zirkonium" RELATED [ChEBI] synonym: "Zr" RELATED [IUPAC] xref: CAS:7440-67-7 {source="ChemIDplus"} xref: CAS:7440-67-7 {source="NIST Chemistry WebBook"} xref: WebElements:Zr is_a: CHEBI:33345 ! titanium group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Zr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Zr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QCWXUUIWCKQGHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "91.22400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.90470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zr]" xsd:string [Term] id: CHEBI:33343 name: hafnium atom namespace: chebi_ontology subset: 3_STAR synonym: "72Hf" RELATED [IUPAC] synonym: "hafnio" RELATED [ChEBI] synonym: "hafnium" EXACT IUPAC_NAME [IUPAC] synonym: "hafnium" RELATED [ChEBI] synonym: "Hf" RELATED [IUPAC] xref: CAS:7440-58-6 {source="NIST Chemistry WebBook"} xref: CAS:7440-58-6 {source="ChemIDplus"} xref: WebElements:Hf is_a: CHEBI:33345 ! titanium group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Hf" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Hf" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VBJZVLUMGGDVMO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.49000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.94656" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Hf]" xsd:string [Term] id: CHEBI:33345 name: titanium group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC] synonym: "titanium group element" RELATED [ChEBI] synonym: "titanium group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33347 name: vanadium group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC] synonym: "vanadium group element" RELATED [ChEBI] synonym: "vanadium group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33348 name: tantalum atom namespace: chebi_ontology subset: 3_STAR synonym: "73Ta" RELATED [IUPAC] synonym: "Ta" RELATED [IUPAC] synonym: "Tantal" RELATED [ChEBI] synonym: "tantale" RELATED [ChEBI] synonym: "tantalo" RELATED [ChEBI] synonym: "tantalum" EXACT IUPAC_NAME [IUPAC] synonym: "tantalum" RELATED [ChEBI] xref: CAS:7440-25-7 {source="NIST Chemistry WebBook"} xref: CAS:7440-25-7 {source="ChemIDplus"} xref: WebElements:Ta is_a: CHEBI:33347 ! vanadium group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ta" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ta" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUVRBAGPIYLISA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.94790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.94800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ta]" xsd:string [Term] id: CHEBI:33350 name: chromium group element atom namespace: chebi_ontology subset: 3_STAR synonym: "chromium group element" RELATED [ChEBI] synonym: "chromium group elements" RELATED [ChEBI] synonym: "group 6 elements" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33352 name: manganese group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 7 elements" EXACT IUPAC_NAME [IUPAC] synonym: "manganese group element" RELATED [ChEBI] synonym: "manganese group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33353 name: technetium atom namespace: chebi_ontology subset: 3_STAR synonym: "43Tc" RELATED [IUPAC] synonym: "Tc" RELATED [IUPAC] synonym: "Technetium" RELATED [ChEBI] synonym: "technetium" EXACT IUPAC_NAME [IUPAC] synonym: "technetium" RELATED [ChEBI] synonym: "tecnecio" RELATED [ChEBI] xref: CAS:7440-26-8 {source="NIST Chemistry WebBook"} xref: CAS:7440-26-8 {source="ChemIDplus"} xref: Gmelin:16310 {source="Gmelin"} xref: WebElements:Tc is_a: CHEBI:33352 ! manganese group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Tc" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Tc" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKLVYJBZJHMRIY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Tc]" xsd:string [Term] id: CHEBI:33356 name: iron group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 8 elements" EXACT IUPAC_NAME [IUPAC] synonym: "iron group element" RELATED [ChEBI] synonym: "iron group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33358 name: cobalt group element atom namespace: chebi_ontology subset: 3_STAR synonym: "cobalt group element" RELATED [ChEBI] synonym: "cobalt group elements" RELATED [ChEBI] synonym: "group 9 elements" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33359 name: rhodium atom namespace: chebi_ontology def: "A cobalt group element atom of atomic number 45." [] subset: 3_STAR synonym: "45Rh" RELATED [IUPAC] synonym: "Rh" RELATED [ChEBI] synonym: "rhodium" EXACT IUPAC_NAME [IUPAC] synonym: "rhodium" RELATED [ChEBI] synonym: "rodio" RELATED [ChEBI] xref: CAS:7440-16-6 {source="NIST Chemistry WebBook"} xref: CAS:7440-16-6 {source="ChemIDplus"} xref: PMID:2936374 {source="Europe PMC"} xref: WebElements:Rh xref: Wikipedia:Rhodium is_a: CHEBI:33358 ! cobalt group element atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Rh" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Rh" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHOVAHRLVXNVSD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.90550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.90550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Rh]" xsd:string [Term] id: CHEBI:33362 name: nickel group element atom namespace: chebi_ontology subset: 3_STAR synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC] synonym: "nickel group element" RELATED [ChEBI] synonym: "nickel group elements" RELATED [ChEBI] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33364 name: platinum namespace: chebi_ontology subset: 3_STAR synonym: "78Pt" RELATED [IUPAC] synonym: "Platin" RELATED [ChEBI] synonym: "platine" RELATED [ChEBI] synonym: "platino" RELATED [ChEBI] synonym: "platinum" EXACT IUPAC_NAME [IUPAC] synonym: "Pt" RELATED [IUPAC] xref: CAS:7440-06-4 {source="NIST Chemistry WebBook"} xref: CAS:7440-06-4 {source="ChemIDplus"} xref: WebElements:Pt is_a: CHEBI:33362 ! nickel group element atom is_a: CHEBI:33365 ! platinum group metal atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BASFCYQUMIYNBI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "195.078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.96479" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Pt]" xsd:string [Term] id: CHEBI:33365 name: platinum group metal atom namespace: chebi_ontology subset: 3_STAR synonym: "PGM" RELATED [ChEBI] synonym: "Platinmetalle" RELATED [ChEBI] synonym: "platinoid" RELATED [ChEBI] synonym: "Platinoide" RELATED [ChEBI] synonym: "platinum group metal" RELATED [ChEBI] synonym: "platinum group metals" RELATED [ChEBI] synonym: "platinum metals" RELATED [ChEBI] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33366 name: copper group element atom namespace: chebi_ontology subset: 3_STAR synonym: "coinage metals" RELATED [ChEBI] synonym: "copper group element" RELATED [ChEBI] synonym: "copper group elements" RELATED [ChEBI] synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33561 ! d-block element atom [Term] id: CHEBI:33371 name: technetium-99 namespace: chebi_ontology subset: 3_STAR synonym: "(99)43Tc" RELATED [IUPAC] synonym: "(99)Tc" RELATED [IUPAC] synonym: "technetium, isotope of mass 99" RELATED [ChemIDplus] synonym: "technetium-99" EXACT IUPAC_NAME [IUPAC] xref: CAS:14133-76-7 {source="ChemIDplus"} xref: Gmelin:41657 {source="Gmelin"} is_a: CHEBI:33353 ! technetium atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "[99Tc]" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Tc/i1+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKLVYJBZJHMRIY-OUBTZVSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.906" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.90625" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[99Tc]" xsd:string [Term] id: CHEBI:33385 name: thorium namespace: chebi_ontology subset: 3_STAR synonym: "90Th" RELATED [IUPAC] synonym: "Th" RELATED [IUPAC] synonym: "thorium" EXACT IUPAC_NAME [IUPAC] synonym: "torio" RELATED [ChEBI] xref: CAS:7440-29-1 {source="NIST Chemistry WebBook"} xref: CAS:7440-29-1 {source="ChemIDplus"} xref: CAS:7440-29-1 {source="KEGG COMPOUND"} xref: KEGG:C19157 xref: WebElements:Th is_a: CHEBI:33320 ! actinoid atom property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Th" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Th" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSLUVFAKFWKJRC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.03810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.03806" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Th]" xsd:string [Term] id: CHEBI:33402 name: sulfur oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "oxoacids of sulfur" RELATED [ChEBI] synonym: "sulfur oxoacids" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33484 ! chalcogen oxoacid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33404 name: 3-hydroxypropionic acid namespace: chebi_ontology alt_id: CHEBI:1553 alt_id: CHEBI:20071 alt_id: CHEBI:40000 def: "A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group." [] subset: 3_STAR synonym: "3-HYDROXY-PROPANOIC ACID" RELATED [PDBeChem] synonym: "3-Hydroxypropanoic acid" RELATED [KEGG_COMPOUND] synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-Hydroxypropionic acid" EXACT [KEGG_COMPOUND] synonym: "beta-hydroxypropionic acid" RELATED [ChemIDplus] synonym: "Hydracrylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:773806 {source="Beilstein"} xref: CAS:503-66-2 {source="ChemIDplus"} xref: CAS:503-66-2 {source="KEGG COMPOUND"} xref: DrugBank:DB03688 xref: Gmelin:26307 {source="Gmelin"} xref: HMDB:HMDB0000700 xref: KEGG:C01013 xref: LIPID_MAPS_instance:LMFA01050003 {source="LIPID MAPS"} xref: PDBeChem:3OH xref: PMID:21723339 {source="Europe PMC"} xref: PMID:23022570 {source="Europe PMC"} xref: PMID:23192305 {source="Europe PMC"} xref: PMID:23473969 {source="Europe PMC"} xref: PMID:8155818 {source="Europe PMC"} xref: Reaxys:773806 {source="Reaxys"} is_a: CHEBI:194306 ! omega-hydroxy-short-chain fatty acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16510 ! 3-hydroxypropionate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ALRHLSYJTWAHJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCC(O)=O" xsd:string [Term] id: CHEBI:33405 name: hydracid namespace: chebi_ontology def: "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] subset: 3_STAR synonym: "hydracid" EXACT IUPAC_NAME [IUPAC] synonym: "hydracids" RELATED [ChEBI] is_a: CHEBI:33608 ! hydrogen molecular entity relationship: has_role CHEBI:39141 ! Bronsted acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33406 name: organoarsenic compound namespace: chebi_ontology subset: 3_STAR synonym: "organoarsenic compound" EXACT [ChEBI] synonym: "organoarsenic compounds" RELATED [ChEBI] is_a: CHEBI:143084 ! organometalloidal compound is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:33407 name: arsenic oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "arsenic oxoacid" EXACT [ChEBI] synonym: "arsenic oxoacids" RELATED [ChEBI] synonym: "oxoacids of arsenic" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33408 ! pnictogen oxoacid [Term] id: CHEBI:33408 name: pnictogen oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "pnictogen oxoacids" RELATED [ChEBI] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_role CHEBI:138103 ! inorganic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33409 name: methylarsonate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "[As(CH3)O2(OH)](-)" RELATED [ChEBI] synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC] synonym: "MeAsO2(OH)(-)" RELATED [ChEBI] synonym: "methylarsonate" RELATED [UniProt] is_a: CHEBI:50956 ! organoarsonic acid anion relationship: is_conjugate_acid_of CHEBI:16005 ! methylarsonate(2-) relationship: is_conjugate_base_of CHEBI:29852 ! methylarsonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4AsO3" 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-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYPPRTNMGCREIM-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.96226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.93819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As](O)([O-])=O" xsd:string [Term] id: CHEBI:33415 name: elemental carbon namespace: chebi_ontology subset: 3_STAR synonym: "carbon" RELATED [ChemIDplus] xref: CAS:7440-44-0 {source="ChemIDplus"} xref: CAS:7440-44-0 {source="NIST Chemistry WebBook"} xref: CAS:82600-58-6 {source="NIST Chemistry WebBook"} xref: Gmelin:8868 {source="Gmelin"} is_a: CHEBI:33259 ! elemental molecular entity is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33424 name: sulfur oxoacid derivative namespace: chebi_ontology subset: 3_STAR synonym: "sulfur oxoacid derivative" EXACT [ChEBI] synonym: "sulfur oxoacid derivatives" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33241 ! oxoacid derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33425 name: halogen oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "halogen oxoacid" EXACT [ChEBI] synonym: "halogen oxoacids" RELATED [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:24833 ! oxoacid relationship: has_role CHEBI:138103 ! inorganic acid [Term] id: CHEBI:33426 name: chlorine oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "chlorine oxoacid" EXACT [ChEBI] synonym: "chlorine oxoacids" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33425 ! halogen oxoacid relationship: is_conjugate_acid_of CHEBI:33437 ! chlorine oxoanion [Term] id: CHEBI:33427 name: bromine oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "bromine oxoacid" EXACT [ChEBI] synonym: "bromine oxoacids" RELATED [ChEBI] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33425 ! halogen oxoacid [Term] id: CHEBI:33429 name: monoatomic monoanion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic monoanions" RELATED [ChEBI] is_a: CHEBI:23905 ! monoatomic anion is_a: CHEBI:36830 ! monoanion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*-]" xsd:string [Term] id: CHEBI:33431 name: elemental chlorine namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:33432 name: monoatomic chlorine namespace: chebi_ontology subset: 3_STAR synonym: "atomic chlorine" RELATED [ChEBI] is_a: CHEBI:33431 ! elemental chlorine is_a: CHEBI:33433 ! monoatomic halogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string [Term] id: CHEBI:33433 name: monoatomic halogen namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic halogens" RELATED [ChEBI] is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:33434 name: elemental halogen namespace: chebi_ontology subset: 3_STAR synonym: "elemental halogen" EXACT [ChEBI] synonym: "elemental halogens" RELATED [ChEBI] is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:33437 name: chlorine oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "chlorine oxoanion" EXACT [ChEBI] synonym: "chlorine oxoanions" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33443 ! halogen oxoanion relationship: is_conjugate_base_of CHEBI:33426 ! chlorine oxoacid [Term] id: CHEBI:33443 name: halogen oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "halogen oxoanion" EXACT [ChEBI] synonym: "halogen oxoanions" RELATED [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33444 name: bromine oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "bromine oxoanion" EXACT [ChEBI] synonym: "bromine oxoanions" RELATED [ChEBI] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33443 ! halogen oxoanion [Term] id: CHEBI:33447 name: phospho sugar namespace: chebi_ontology alt_id: CHEBI:15132 alt_id: CHEBI:25406 alt_id: CHEBI:26086 alt_id: CHEBI:9320 def: "Any monosaccharide containing an alcoholic hydroxy group esterified with phosphoric acid." [] subset: 3_STAR synonym: "monosaccharide phosphates" RELATED [ChEBI] synonym: "phospho sugar" EXACT [ChEBI] synonym: "phospho sugars" RELATED [ChEBI] synonym: "phosphorylated sugar" RELATED [ChEBI] synonym: "phosphorylated sugars" RELATED [ChEBI] synonym: "phosphosugar" RELATED [ChEBI] synonym: "phosphosugars" RELATED [ChEBI] xref: KEGG:C00934 xref: PMID:18186488 {source="Europe PMC"} is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63367 ! monosaccharide derivative [Term] id: CHEBI:33452 name: benzylic group namespace: chebi_ontology def: "Arylmethyl groups and derivatives formed by substitution: ArCR2-." [] subset: 3_STAR synonym: "benzylic group" EXACT [IUPAC] synonym: "benzylic groups" EXACT IUPAC_NAME [IUPAC] synonym: "benzylic groups" RELATED [ChEBI] synonym: "groupe benzylique" RELATED [IUPAC] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:33455 name: nitrogen oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "nitrogen oxoacids" RELATED [ChEBI] synonym: "oxoacids of nitrogen" RELATED [ChEBI] is_a: CHEBI:33408 ! pnictogen oxoacid is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33456 name: organoheteryl group namespace: chebi_ontology def: "A univalent group containing carbon which has its free valence at an atom other than carbon." [] subset: 3_STAR synonym: "groupe organoheteryle" RELATED [IUPAC] synonym: "grupo organoheterilo" RELATED [IUPAC] synonym: "grupos organoheterilo" RELATED [IUPAC] synonym: "organoelement group" RELATED [IUPAC] synonym: "organoheteryl group" EXACT [IUPAC] synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51447 ! organic univalent group [Term] id: CHEBI:33457 name: phosphorus oxoacid namespace: chebi_ontology def: "A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons." [] subset: 3_STAR synonym: "oxoacids of phosphorus" RELATED [ChEBI] synonym: "Oxosaeure des Phosphors" RELATED [ChEBI] synonym: "phosphorus oxoacid" EXACT [ChEBI] synonym: "phosphorus oxoacids" RELATED [ChEBI] is_a: CHEBI:33408 ! pnictogen oxoacid is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33458 name: nitrogen oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "nitrogen oxoanion" EXACT [ChEBI] synonym: "nitrogen oxoanions" RELATED [ChEBI] synonym: "oxoanions of nitrogen" RELATED [ChEBI] is_a: CHEBI:33459 ! pnictogen oxoanion is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:33459 name: pnictogen oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "pnictogen oxoanion" EXACT [ChEBI] synonym: "pnictogen oxoanions" RELATED [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33461 name: phosphorus oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "oxoanions of phosphorus" RELATED [ChEBI] synonym: "phosphorus oxoanion" EXACT [ChEBI] synonym: "phosphorus oxoanions" RELATED [ChEBI] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33459 ! pnictogen oxoanion [Term] id: CHEBI:33462 name: phosphonate(1-) namespace: chebi_ontology def: "A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid." [] subset: 3_STAR synonym: "[PHO2(OH)](-)" RELATED [IUPAC] synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen phosphonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenphosphonate" RELATED [IUPAC] xref: PDBeChem:78T is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:16215 ! phosphonate(2-) relationship: is_conjugate_base_of CHEBI:44976 ! phosphonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABLZXFCXXLZCGV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.987" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.97470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]P([O-])(O[H])=O" xsd:string [Term] id: CHEBI:33465 name: elemental pnictogen namespace: chebi_ontology subset: 3_STAR synonym: "elemental pnictogen" EXACT [ChEBI] synonym: "elemental pnictogens" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33259 ! elemental molecular entity is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:3347 name: candesartan namespace: chebi_ontology def: "A benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension." [] subset: 3_STAR synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" RELATED [ChemIDplus] synonym: "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPAC] synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl]}-1H-benzimidazole-7-carboxylic acid" RELATED [IUPHAR] synonym: "Blopress" RELATED BRAND_NAME [KEGG_DRUG] synonym: "CV-11974" RELATED [ChemIDplus] xref: Beilstein:6377719 {source="Beilstein"} xref: CAS:139481-59-7 {source="ChemIDplus"} xref: CAS:139481-59-7 {source="KEGG COMPOUND"} xref: DrugBank:DB00796 xref: HMDB:HMDB0014934 xref: KEGG:C07468 xref: KEGG:D00522 xref: LINCS:LSM-5903 xref: Patent:EP459136 xref: Patent:US5196444 xref: PMID:23713902 {source="Europe PMC"} xref: PMID:24464858 {source="Europe PMC"} xref: Reaxys:6377719 {source="Reaxys"} xref: Wikipedia:Candesartan is_a: CHEBI:35688 ! benzimidazolecarboxylic acid is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:61016 ! angiotensin receptor antagonist relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:149509 ! candesartan(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H20N6O3" 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,(H,31,32)(H,26,27,28,29)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HTQMVQVXFRQIKW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "440.45424" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "440.15969" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" xsd:string [Term] id: CHEBI:33482 name: sulfur oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "oxoanions of sulfur" RELATED [ChEBI] synonym: "sulfur oxoanion" EXACT [ChEBI] synonym: "sulfur oxoanions" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:33485 ! chalcogen oxoanion [Term] id: CHEBI:33484 name: chalcogen oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "chalcogen oxoacid" EXACT [ChEBI] synonym: "chalcogen oxoacids" RELATED [ChEBI] is_a: CHEBI:24833 ! oxoacid relationship: has_role CHEBI:138103 ! inorganic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33485 name: chalcogen oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "chalcogen oxoanion" EXACT [ChEBI] synonym: "chalcogen oxoanions" RELATED [ChEBI] is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:33497 name: transition element molecular entity namespace: chebi_ontology def: "A molecular entity containing one or more atoms of a transition element." [] subset: 3_STAR synonym: "transition element molecular entities" RELATED [ChEBI] synonym: "transition metal molecular entity" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:27081 ! transition element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33498 name: actinoid molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "actinoid compounds" RELATED [ChEBI] synonym: "actinoid molecular entities" RELATED [ChEBI] is_a: CHEBI:33677 ! f-block molecular entity relationship: has_part CHEBI:33320 ! actinoid atom [Term] id: CHEBI:33499 name: uranium molecular entity is_a: CHEBI:33498 ! actinoid molecular entity [Term] id: CHEBI:33504 name: alkali metal cation namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal cations" RELATED [ChEBI] is_a: CHEBI:25213 ! metal cation [Term] id: CHEBI:33513 name: alkaline earth cation namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth cations" RELATED [ChEBI] synonym: "alkaline earth metal cation" RELATED [ChEBI] synonym: "alkaline-earth metal cations" RELATED [ChEBI] is_a: CHEBI:25213 ! metal cation is_a: CHEBI:33299 ! alkaline earth molecular entity [Term] id: CHEBI:33515 name: transition element cation namespace: chebi_ontology subset: 3_STAR synonym: "transition element cations" RELATED [ChEBI] synonym: "transition metal cation" RELATED [ChEBI] is_a: CHEBI:25213 ! metal cation [Term] id: CHEBI:33521 name: metal atom namespace: chebi_ontology alt_id: CHEBI:25217 alt_id: CHEBI:6788 def: "An atom of an element that exhibits typical metallic properties, being typically shiny, with high electrical and thermal conductivity." [] subset: 3_STAR synonym: "elemental metal" RELATED [ChEBI] synonym: "elemental metals" RELATED [ChEBI] synonym: "metal element" RELATED [ChEBI] synonym: "metal elements" RELATED [ChEBI] synonym: "metals" RELATED [ChEBI] xref: KEGG:C00050 xref: PMID:21784043 {source="Europe PMC"} xref: Wikipedia:Metal is_a: CHEBI:33250 ! atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33535 name: sulfur hydride namespace: chebi_ontology subset: 3_STAR synonym: "hydrides of sulfur" RELATED [ChEBI] synonym: "sulfur hydride" EXACT [ChEBI] synonym: "sulfur hydrides" RELATED [ChEBI] synonym: "sulphur hydrides" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:33543 name: sulfonate namespace: chebi_ontology def: "The sulfur oxoanion formed by deprotonation of sulfonic acid." [] subset: 3_STAR synonym: "[SHO3](-)" RELATED [IUPAC] synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "SHO3(-)" RELATED [IUPAC] synonym: "sulfonates" RELATED [ChEBI] xref: Gmelin:971569 {source="Gmelin"} is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_base_of CHEBI:29214 ! sulfonic 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/h4H,(H,1,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BDHFUVZGWQCTTF-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 "[H]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:33551 name: organosulfonic acid namespace: chebi_ontology def: "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon." [] subset: 3_STAR synonym: "organosulfonic acids" RELATED [ChEBI] synonym: "sulfonic acids" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33552 ! sulfonic acid derivative is_a: CHEBI:64709 ! organic acid relationship: has_part CHEBI:29922 ! sulfo group relationship: has_part CHEBI:33249 ! organyl group relationship: is_conjugate_acid_of CHEBI:33554 ! organosulfonate oxoanion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96464" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS([*])(=O)=O" xsd:string [Term] id: CHEBI:33552 name: sulfonic acid derivative namespace: chebi_ontology subset: 3_STAR synonym: "derivatives of sulfonic acid" RELATED [ChEBI] synonym: "sulfonic acid derivative" EXACT [ChEBI] synonym: "sulfonic acid derivatives" RELATED [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:33554 name: organosulfonate oxoanion namespace: chebi_ontology def: "An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid." [] subset: 3_STAR synonym: "organosulfonate" RELATED [ChEBI] synonym: "organosulfonate oxoanions" RELATED [ChEBI] synonym: "organosulfonates" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: has_functional_parent CHEBI:33543 ! sulfonate relationship: is_conjugate_base_of CHEBI:33551 ! organosulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95681" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*S([O-])(=O)=O" xsd:string [Term] id: CHEBI:33555 name: arenesulfonic acid namespace: chebi_ontology def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group." [] subset: 3_STAR synonym: "arenesulfonic acids" RELATED [ChEBI] synonym: "arylsulfonic acid" RELATED [ChEBI] synonym: "arylsulfonic acids" RELATED [ChEBI] is_a: CHEBI:33551 ! organosulfonic acid relationship: has_part CHEBI:33338 ! aryl group relationship: is_conjugate_acid_of CHEBI:22713 ! arenesulfonate oxoanion [Term] id: CHEBI:33557 name: aminobenzenesulfonic acid namespace: chebi_ontology def: "Any arenesulfonic acid that is benzenesulfonic acid substituted by at least one amino group at unspecified position." [] subset: 3_STAR synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "aminobenzenesulfonic acids" RELATED [ChEBI] is_a: CHEBI:33555 ! arenesulfonic acid is_a: CHEBI:37793 ! amino sulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.01466" xsd:string [Term] id: CHEBI:33558 name: alpha-amino-acid anion namespace: chebi_ontology def: "An amino-acid anion obtained by deprotonation of any alpha-amino acid." [] subset: 3_STAR synonym: "alpha-amino acid anions" RELATED [ChEBI] synonym: "alpha-amino-acid anion" EXACT [ChEBI] synonym: "alpha-amino-acid anions" RELATED [ChEBI] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:33559 name: s-block element atom namespace: chebi_ontology subset: 3_STAR synonym: "s-block element" RELATED [ChEBI] synonym: "s-block elements" RELATED [ChEBI] is_a: CHEBI:33250 ! atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33560 name: p-block element atom namespace: chebi_ontology def: "Any main group element atom belonging to the p-block of the periodic table." [] subset: 3_STAR synonym: "p-block element" RELATED [ChEBI] synonym: "p-block elements" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33561 name: d-block element atom namespace: chebi_ontology subset: 3_STAR synonym: "d-block element" RELATED [ChEBI] synonym: "d-block elements" RELATED [ChEBI] is_a: CHEBI:27081 ! transition element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33562 name: f-block element atom namespace: chebi_ontology subset: 3_STAR synonym: "f-block element" RELATED [ChEBI] synonym: "f-block elements" RELATED [ChEBI] is_a: CHEBI:27081 ! transition element atom [Term] id: CHEBI:33566 name: catechols namespace: chebi_ontology alt_id: CHEBI:134187 alt_id: CHEBI:13628 alt_id: CHEBI:18862 def: "Any compound containing an o-diphenol component." [] subset: 3_STAR synonym: "1,2-benzenediols" RELATED [ChEBI] synonym: "a catechol" RELATED [UniProt] synonym: "benzene-1,2-diols" RELATED [ChEBI] xref: KEGG:C15571 is_a: CHEBI:33570 ! benzenediols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H2O2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1=C(O)C(*)=C(*)C(*)=C1*" xsd:string [Term] id: CHEBI:33567 name: catecholamine namespace: chebi_ontology alt_id: CHEBI:23056 alt_id: CHEBI:3468 def: "4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] and derivatives formed by substitution." [] subset: 3_STAR synonym: "Catecholamine" EXACT [KEGG_COMPOUND] synonym: "catecholamines" EXACT IUPAC_NAME [IUPAC] synonym: "catecholamines" RELATED [ChEBI] xref: KEGG:C02012 is_a: CHEBI:25375 ! monoamine molecular messenger is_a: CHEBI:33566 ! catechols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.163" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.06333" xsd:string [Term] id: CHEBI:33568 name: adrenaline namespace: chebi_ontology def: "A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen." [] subset: 3_STAR synonym: "(+-)-adrenaline" RELATED [IUPHAR] synonym: "(+-)-epinephrine" RELATED [ChemIDplus] synonym: "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol" RELATED [ChemIDplus] synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "dl-adrenaline" RELATED [ChemIDplus] synonym: "epinephrine racemic" RELATED [ChemIDplus] synonym: "racepinefrina" RELATED INN [ChemIDplus] synonym: "racepinefrine" RELATED INN [ChemIDplus] synonym: "racepinefrinum" RELATED INN [ChemIDplus] xref: Beilstein:2212160 {source="ChemIDplus"} xref: CAS:329-65-7 {source="ChemIDplus"} xref: Drug_Central:4508 {source="DrugCentral"} xref: Gmelin:51559 {source="Gmelin"} xref: LINCS:LSM-4958 xref: PMID:10052027 {source="Europe PMC"} xref: PMID:24252294 {source="Europe PMC"} xref: PMID:24719616 {source="Europe PMC"} xref: Reaxys:2212160 {source="Reaxys"} is_a: CHEBI:33567 ! catecholamine 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 "C9H13NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCTWMZQNUQWSLP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.20446" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.08954" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNCC(O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:33569 name: noradrenaline namespace: chebi_ontology def: "A catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted." [] subset: 3_STAR synonym: "4-(2-amino-1-hydroxyethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "noradrenalina" RELATED [ChEBI] synonym: "norepinephrine" RELATED [ChEBI] xref: Beilstein:2210994 {source="Beilstein"} xref: CAS:138-65-8 {source="NIST Chemistry WebBook"} xref: CAS:138-65-8 {source="ChemIDplus"} xref: Gmelin:863925 {source="Gmelin"} xref: LINCS:LSM-5181 is_a: CHEBI:33567 ! catecholamine relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:166902 ! noradrenaline(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SFLSHLFXELFNJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.17788" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:33570 name: benzenediols namespace: chebi_ontology alt_id: CHEBI:22705 alt_id: CHEBI:22711 subset: 3_STAR is_a: CHEBI:33853 ! phenols 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:33572 name: resorcinols namespace: chebi_ontology def: "Any benzenediol in which the two hydroxy groups are meta to one another." [] subset: 3_STAR is_a: CHEBI:33570 ! benzenediols property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33575 name: carboxylic acid namespace: chebi_ontology alt_id: CHEBI:13428 alt_id: CHEBI:13627 alt_id: CHEBI:23027 def: "A carbon oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid." [] subset: 3_STAR synonym: "acide carboxylique" RELATED [IUPAC] synonym: "acides carboxyliques" RELATED [IUPAC] synonym: "acido carboxilico" RELATED [IUPAC] synonym: "acidos carboxilicos" RELATED [IUPAC] synonym: "Carbonsaeure" RELATED [ChEBI] synonym: "Carbonsaeuren" RELATED [ChEBI] synonym: "carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "Karbonsaeure" RELATED [ChEBI] synonym: "RC(=O)OH" RELATED [IUPAC] xref: PMID:17147560 "Europe PMC" xref: PMID:17147560 {source="Europe PMC"} xref: PMID:18433345 "Europe PMC" xref: PMID:18433345 {source="Europe PMC"} xref: Wikipedia:Carboxylic_acid is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36586 ! carbonyl compound is_a: CHEBI:64709 ! organic acid relationship: has_part CHEBI:46883 ! carboxy group relationship: is_conjugate_acid_of CHEBI:29067 ! carboxylic 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 "45.01740" 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 property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33576 name: sulfur-containing carboxylic acid namespace: chebi_ontology def: "Any carboxylic acid having a sulfur substituent." [] subset: 3_STAR synonym: "S-containing carboxylic acid" RELATED [ChEBI] synonym: "S-containing carboxylic acids" RELATED [ChEBI] synonym: "sulfur-containing carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33575 ! carboxylic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33579 name: main group molecular entity namespace: chebi_ontology def: "A molecular entity containing one or more atoms from any of groups 1, 2, 13, 14, 15, 16, 17, and 18 of the periodic table." [] subset: 3_STAR synonym: "main group compounds" RELATED [ChEBI] synonym: "main group molecular entities" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:33318 ! main group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33581 name: boron group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "boron group molecular entities" RELATED [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33317 ! boron group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33582 name: carbon group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "carbon group molecular entities" RELATED [ChEBI] synonym: "carbon group molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:33306 ! carbon group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33583 name: noble gas molecular entity namespace: chebi_ontology def: "A main group molecular entity containing one or more atoms of any noble gas." [] subset: 3_STAR synonym: "noble gas compounds" RELATED [ChEBI] synonym: "noble gas molecular entities" RELATED [ChEBI] synonym: "noble gas molecular entity" EXACT [ChEBI] is_a: CHEBI:33579 ! main group molecular entity relationship: has_part CHEBI:33309 ! noble gas atom [Term] id: CHEBI:33584 name: germanium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "germanium compounds" RELATED [ChEBI] synonym: "germanium molecular entities" RELATED [ChEBI] synonym: "germanium molecular entity" EXACT [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:30441 ! germanium atom [Term] id: CHEBI:33585 name: lead molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "lead compounds" RELATED [ChEBI] synonym: "lead molecular entities" RELATED [ChEBI] synonym: "lead molecular entity" EXACT [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:25016 ! lead atom [Term] id: CHEBI:33586 name: organolead compound namespace: chebi_ontology def: "A compound containing at least one carbon-lead bond." [] subset: 3_STAR synonym: "organolead compounds" RELATED [ChEBI] is_a: CHEBI:25707 ! organometallic compound is_a: CHEBI:33585 ! lead molecular entity [Term] id: CHEBI:33587 name: germanium hydride namespace: chebi_ontology subset: 3_STAR synonym: "germanium hydride" EXACT [ChEBI] synonym: "germanium hydrides" RELATED [ChEBI] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33584 ! germanium molecular entity [Term] id: CHEBI:33588 name: boron hydride namespace: chebi_ontology subset: 3_STAR synonym: "boron hydride" EXACT [ChEBI] synonym: "boron hydrides" EXACT IUPAC_NAME [IUPAC] synonym: "boron hydrides" RELATED [ChEBI] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:33589 name: boranes namespace: chebi_ontology def: "The molecular hydrides of boron." [] subset: 3_STAR xref: Wikipedia:Borane is_a: CHEBI:33588 ! boron hydride [Term] id: CHEBI:33590 name: diborane(6) namespace: chebi_ontology subset: 3_STAR synonym: "B2H6" RELATED [IUPAC] synonym: "diborane" RELATED [ChemIDplus] synonym: "diborane(6)" EXACT IUPAC_NAME [IUPAC] synonym: "diboron hexahydride" RELATED [NIST_Chemistry_WebBook] xref: CAS:19287-45-7 {source="ChemIDplus"} xref: CAS:19287-45-7 {source="NIST Chemistry WebBook"} xref: Gmelin:1295 {source="Gmelin"} is_a: CHEBI:33734 ! polyboron hydride is_a: CHEBI:51685 ! diborane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "B2H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/B2H6/c1-3-2-4-1/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLDBIFITUCWVCC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "27.66964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "28.06556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][B]1([H])[H][B]([H])([H])[H]1" xsd:string [Term] id: CHEBI:33595 name: cyclic compound namespace: chebi_ontology def: "Any molecule that consists of a series of atoms joined together to form a ring." [] subset: 3_STAR synonym: "cyclic compounds" RELATED [ChEBI] xref: Wikipedia:Cyclic_compound is_a: CHEBI:25367 ! molecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33597 name: homocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of the same element only." [] subset: 3_STAR synonym: "homocyclic compound" EXACT IUPAC_NAME [IUPAC] synonym: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "isocyclic compounds" RELATED [IUPAC] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33598 name: carbocyclic compound namespace: chebi_ontology def: "A homocyclic compound in which all of the ring members are carbon atoms." [] subset: 3_STAR synonym: "carbocycle" RELATED [ChEBI] synonym: "carbocyclic compound" EXACT IUPAC_NAME [IUPAC] synonym: "carbocyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33597 ! homocyclic compound is_a: CHEBI:33832 ! organic cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33599 name: spiro compound namespace: chebi_ontology def: "A compound having one atom as the only common member of two rings." [] subset: 3_STAR synonym: "spiro compound" EXACT IUPAC_NAME [IUPAC] synonym: "spiro compounds" EXACT IUPAC_NAME [IUPAC] synonym: "spiro-fused compounds" RELATED [IUPAC] synonym: "spirocycle" RELATED [ChEBI] synonym: "spirocycles" RELATED [ChEBI] synonym: "spirocyclic compound" RELATED [ChEBI] synonym: "spirocyclic compounds" RELATED [ChEBI] synonym: "spirofused compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:33608 name: hydrogen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "hydrogen compounds" RELATED [ChEBI] synonym: "hydrogen molecular entities" RELATED [ChEBI] is_a: CHEBI:33674 ! s-block molecular entity relationship: has_part CHEBI:49637 ! hydrogen atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33609 name: elemental boron namespace: chebi_ontology subset: 3_STAR synonym: "boron" RELATED [NIST_Chemistry_WebBook] synonym: "trona elemental boron" RELATED [NIST_Chemistry_WebBook] xref: CAS:7440-42-8 {source="NIST Chemistry WebBook"} is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:33620 name: aluminium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "aluminium compounds" RELATED [ChEBI] synonym: "aluminium molecular entities" RELATED [ChEBI] synonym: "aluminium molecular entity" EXACT [ChEBI] synonym: "aluminum compounds" RELATED [ChEBI] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:28984 ! aluminium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33623 name: aluminium oxides is_a: CHEBI:133331 ! metal oxide is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:33624 name: bromophenol namespace: chebi_ontology def: "A halophenol that is any phenol containing one or more covalently bonded bromine atoms." [] subset: 3_STAR is_a: CHEBI:37149 ! bromobenzenes is_a: CHEBI:38856 ! halophenol [Term] id: CHEBI:33625 name: dibromophenol namespace: chebi_ontology def: "A bromophenol that consists of phenol bearing two bromo substituents at unspecified positions." [] subset: 3_STAR is_a: CHEBI:33624 ! bromophenol relationship: has_functional_parent CHEBI:37147 ! dibromobenzene [Term] id: CHEBI:33628 name: elemental aluminium namespace: chebi_ontology subset: 3_STAR synonym: "elemental aluminum" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:33259 ! elemental molecular entity is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:33629 name: aluminium(0) namespace: chebi_ontology subset: 3_STAR synonym: "Al(0)" RELATED [ChEBI] synonym: "Aln" RELATED [IUPAC] synonym: "aluminium(0)" EXACT [IUPAC] synonym: "aluminum metal" RELATED [NIST_Chemistry_WebBook] xref: CAS:7429-90-5 {source="NIST Chemistry WebBook"} is_a: CHEBI:33628 ! elemental aluminium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Al" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XAGFODPZIPBFFR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.98154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.98154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Al]" xsd:string [Term] id: CHEBI:33635 name: polycyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "polycyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33636 name: bicyclic compound namespace: chebi_ontology def: "A molecule that features two fused rings." [] subset: 3_STAR synonym: "bicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33637 name: ortho-fused compound namespace: chebi_ontology def: "A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms." [] subset: 3_STAR synonym: "ortho-fused compounds" RELATED [ChEBI] synonym: "ortho-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35293 ! fused compound [Term] id: CHEBI:33639 name: ortho- and peri-fused compound namespace: chebi_ontology def: "A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms." [] subset: 3_STAR synonym: "ortho- and peri-fused compounds" RELATED [ChEBI] synonym: "ortho- and peri-fused polycyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35293 ! fused compound [Term] id: CHEBI:33640 name: polycyclic cage namespace: chebi_ontology def: "A polycyclic compound having the shape of a cage." [] subset: 3_STAR synonym: "cage compound" EXACT IUPAC_NAME [IUPAC] synonym: "polycyclic cages" RELATED [ChEBI] is_a: CHEBI:35990 ! bridged compound [Term] id: CHEBI:33641 name: olefin namespace: chebi_ontology def: "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes." [] subset: 3_STAR synonym: "olefin" EXACT IUPAC_NAME [IUPAC] synonym: "olefins" EXACT IUPAC_NAME [IUPAC] synonym: "olefins" RELATED [ChEBI] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:78840 ! olefinic compound [Term] id: CHEBI:33642 name: cyclic olefin namespace: chebi_ontology def: "The inclusive term for any cyclic hydrocarbon having any number of double bonds." [] subset: 3_STAR synonym: "cyclic olefin" EXACT IUPAC_NAME [IUPAC] synonym: "cyclic olefins" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33641 ! olefin is_a: CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:33643 name: cycloalkene namespace: chebi_ontology def: "An unsaturated monocyclic hydrocarbon having at least one endocyclic double bond." [] subset: 3_STAR synonym: "cycloalkene" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkenes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33664 ! monocyclic hydrocarbon is_a: CHEBI:36403 ! monocyclic olefin [Term] id: CHEBI:33644 name: acetylenes namespace: chebi_ontology def: "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds." [] subset: 3_STAR synonym: "acetylenes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:73474 ! acetylenic compound [Term] id: CHEBI:33645 name: acyclic olefin namespace: chebi_ontology def: "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond." [] subset: 3_STAR synonym: "acyclic olefins" RELATED [ChEBI] is_a: CHEBI:33641 ! olefin [Term] id: CHEBI:33646 name: alkadiene namespace: chebi_ontology def: "Acyclic branched or unbranched hydrocarbons having two carbon-carbon double bonds." [] subset: 3_STAR synonym: "alkadiene" EXACT IUPAC_NAME [IUPAC] synonym: "alkadienes" EXACT IUPAC_NAME [IUPAC] synonym: "alkadienes" RELATED [ChEBI] is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:33650 name: acyclic acetylene namespace: chebi_ontology def: "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds." [] subset: 3_STAR synonym: "acyclic acetylenes" RELATED [ChEBI] is_a: CHEBI:33644 ! acetylenes [Term] id: CHEBI:33653 name: aliphatic compound namespace: chebi_ontology def: "Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds." [] subset: 3_STAR synonym: "aliphatic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33654 name: alicyclic compound namespace: chebi_ontology def: "An aliphatic compound having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." [] subset: 3_STAR synonym: "alicyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:33653 ! aliphatic compound [Term] id: CHEBI:33655 name: aromatic compound namespace: chebi_ontology def: "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character." [] subset: 3_STAR synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC] synonym: "aromatics" RELATED [ChEBI] synonym: "aromatische Verbindungen" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33658 name: arene namespace: chebi_ontology def: "Any monocyclic or polycyclic aromatic hydrocarbon." [] subset: 3_STAR synonym: "arene" EXACT IUPAC_NAME [IUPAC] synonym: "arenes" EXACT IUPAC_NAME [IUPAC] synonym: "aromatic hydrocarbons" RELATED [IUPAC] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33663 ! cyclic hydrocarbon [Term] id: CHEBI:33659 name: organic aromatic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic aromatic compounds" RELATED [ChEBI] is_a: CHEBI:33655 ! aromatic compound is_a: CHEBI:33832 ! organic cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33661 name: monocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "monocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33662 name: annulene namespace: chebi_ontology def: "A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms." [] subset: 3_STAR synonym: "annulene" EXACT IUPAC_NAME [IUPAC] synonym: "annulenes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33664 ! monocyclic hydrocarbon [Term] id: CHEBI:33663 name: cyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "cyclic hydrocarbon" EXACT [ChEBI] synonym: "cyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:33664 name: monocyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "monocyclic hydrocarbon" EXACT [ChEBI] synonym: "monocyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "monocyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:33663 ! cyclic hydrocarbon [Term] id: CHEBI:33666 name: polycyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "polycyclic hydrocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "polycyclic hydrocarbons" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33663 ! cyclic hydrocarbon is_a: CHEBI:35294 ! carbopolycyclic compound [Term] id: CHEBI:33670 name: heteromonocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heteromonocyclic compound" EXACT IUPAC_NAME [IUPAC] synonym: "heteromonocyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33661 ! monocyclic compound is_a: CHEBI:5686 ! heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33671 name: heteropolycyclic compound namespace: chebi_ontology def: "A polycyclic compound in which at least one of the rings contains at least one non-carbon atom." [] subset: 3_STAR synonym: "heteropolycyclic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "polyheterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound is_a: CHEBI:5686 ! heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33672 name: heterobicyclic compound namespace: chebi_ontology def: "A bicyclic compound in which at least one of the rings contains at least one skeletal heteroatom." [] subset: 3_STAR synonym: "heterobicyclic compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33636 ! bicyclic compound is_a: CHEBI:5686 ! heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33673 name: zinc group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc group molecular entities" RELATED [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33340 ! zinc group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33674 name: s-block molecular entity namespace: chebi_ontology def: "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element." [] subset: 3_STAR synonym: "s-block compounds" RELATED [ChEBI] synonym: "s-block molecular entities" RELATED [ChEBI] synonym: "s-block molecular entity" EXACT [ChEBI] is_a: CHEBI:33579 ! main group molecular entity relationship: has_part CHEBI:33559 ! s-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33675 name: p-block molecular entity namespace: chebi_ontology def: "A main group molecular entity that contains one or more atoms of a p-block element." [] subset: 3_STAR synonym: "p-block compounds" RELATED [ChEBI] synonym: "p-block molecular entities" RELATED [ChEBI] synonym: "p-block molecular entitiy" RELATED [ChEBI] is_a: CHEBI:33579 ! main group molecular entity relationship: has_part CHEBI:33560 ! p-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33676 name: d-block molecular entity namespace: chebi_ontology def: "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element." [] subset: 3_STAR synonym: "d-block compounds" RELATED [ChEBI] synonym: "d-block molecular entities" RELATED [ChEBI] synonym: "d-block molecular entity" EXACT [ChEBI] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33561 ! d-block element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33677 name: f-block molecular entity namespace: chebi_ontology def: "A molecular entity containing one or more atoms of an f-block element." [] subset: 3_STAR synonym: "f-block compounds" RELATED [ChEBI] synonym: "f-block molecular entities" RELATED [ChEBI] is_a: CHEBI:33497 ! transition element molecular entity relationship: has_part CHEBI:33562 ! f-block element atom [Term] id: CHEBI:33679 name: helium molecular entity is_a: CHEBI:33583 ! noble gas molecular entity is_a: CHEBI:33674 ! s-block molecular entity [Term] id: CHEBI:33692 name: hydrides namespace: chebi_ontology def: "Hydrides are chemical compounds of hydrogen with other chemical elements." [] subset: 3_STAR is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33693 name: oxygen hydride namespace: chebi_ontology subset: 3_STAR synonym: "hydrides of oxygen" RELATED [ChEBI] synonym: "oxygen hydride" EXACT [ChEBI] synonym: "oxygen hydrides" RELATED [ChEBI] is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:33694 name: biomacromolecule namespace: chebi_ontology def: "A macromolecule formed by a living organism." [] subset: 3_STAR synonym: "biomacromolecules" RELATED [ChEBI] synonym: "biopolymer" EXACT IUPAC_NAME [IUPAC] synonym: "Biopolymere" RELATED [ChEBI] synonym: "biopolymers" RELATED [ChEBI] is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33695 name: information biomacromolecule namespace: chebi_ontology subset: 3_STAR synonym: "genetically encoded biomacromolecules" RELATED [ChEBI] synonym: "genetically encoded biopolymers" RELATED [ChEBI] synonym: "information biomacromolecules" RELATED [ChEBI] synonym: "information biopolymers" RELATED [ChEBI] synonym: "information macromolecule" RELATED [ChEBI] synonym: "information macromolecules" RELATED [ChEBI] is_a: CHEBI:33694 ! biomacromolecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33696 name: nucleic acid namespace: chebi_ontology def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid." [] subset: 3_STAR synonym: "acide nucleique" RELATED [ChEBI] synonym: "acides nucleiques" RELATED [ChEBI] synonym: "acido nucleico" RELATED [ChEBI] synonym: "acidos nucleicos" RELATED [ChEBI] synonym: "NA" RELATED [ChEBI] synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC] synonym: "Nukleinsaeure" RELATED [ChEBI] synonym: "Nukleinsaeuren" RELATED [ChEBI] is_a: CHEBI:15986 ! polynucleotide relationship: has_part CHEBI:33791 ! canonical nucleoside residue relationship: has_part CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:33697 name: ribonucleic acid namespace: chebi_ontology def: "High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins." [] subset: 3_STAR synonym: "pentosenucleic acids" RELATED [ChemIDplus] synonym: "ribonucleic acid" EXACT [IUPAC] synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC] synonym: "ribonucleic acids" RELATED [ChEBI] synonym: "Ribonukleinsaeure" RELATED [ChEBI] synonym: "ribose nucleic acid" RELATED [ChEBI] synonym: "RNA" RELATED [UniProt] synonym: "RNA" RELATED [IUPAC] synonym: "RNS" RELATED [ChEBI] synonym: "yeast nucleic acid" RELATED [ChEBI] xref: CAS:63231-63-0 {source="ChemIDplus"} is_a: CHEBI:33696 ! nucleic acid relationship: has_part CHEBI:33792 ! canonical ribonucleoside residue relationship: has_part CHEBI:50299 ! canonical ribonucleotide residue [Term] id: CHEBI:33700 name: proteinogenic amino-acid residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical amino-acid residue" RELATED [ChEBI] synonym: "canonical amino-acid residues" RELATED [ChEBI] synonym: "common amino acid residues" RELATED [ChEBI] synonym: "proteinogenic amino-acid residues" RELATED [ChEBI] synonym: "standard amino acid residues" RELATED [ChEBI] synonym: "standard amino-acid residues" RELATED [ChEBI] is_a: CHEBI:33710 ! alpha-amino-acid residue [Term] id: CHEBI:33702 name: polyatomic cation namespace: chebi_ontology def: "A cation consisting of more than one atom." [] subset: 3_STAR synonym: "polyatomic cations" RELATED [ChEBI] is_a: CHEBI:36358 ! polyatomic ion is_a: CHEBI:36916 ! cation property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33703 name: amino-acid cation namespace: chebi_ontology subset: 3_STAR synonym: "amino acid cation" RELATED [ChEBI] synonym: "amino-acid cation" EXACT [ChEBI] synonym: "amino-acid cations" RELATED [ChEBI] is_a: CHEBI:33702 ! polyatomic cation [Term] id: CHEBI:33704 name: alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:10208 alt_id: CHEBI:13779 alt_id: CHEBI:22442 alt_id: CHEBI:2642 def: "An amino acid in which the amino group is located on the carbon atom at the position alpha to the carboxy group." [] subset: 3_STAR synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-amino acids" RELATED [JCBN] synonym: "alpha-amino acids" RELATED [ChEBI] synonym: "alpha-amino carboxylic acids" RELATED [IUPAC] synonym: "Amino acid" RELATED [KEGG_COMPOUND] synonym: "Amino acids" RELATED [KEGG_COMPOUND] xref: KEGG:C00045 xref: KEGG:C05167 is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:33558 ! alpha-amino-acid anion relationship: is_tautomer_of CHEBI:78608 ! 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 "NC([*])C(O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33706 name: beta-amino acid namespace: chebi_ontology def: "A non-proteinogenic amino acid in which the amino group is located on the carbon atom at the position beta to the carboxy group." [] subset: 3_STAR synonym: "beta-amino acid" EXACT [ChEBI] synonym: "beta-amino acids" RELATED [ChEBI] is_a: CHEBI:83820 ! non-proteinogenic amino acid [Term] id: CHEBI:33707 name: gamma-amino acid namespace: chebi_ontology def: "A non-proteinogenic amino-acid in which the amino group is located on the carbon atom at the position gamma to the carboxy group." [] subset: 3_STAR synonym: "gamma-amino acid" EXACT [ChEBI] synonym: "gamma-amino acids" RELATED [ChEBI] is_a: CHEBI:83820 ! non-proteinogenic amino acid relationship: is_conjugate_acid_of CHEBI:71666 ! gamma-amino acid anion [Term] id: CHEBI:33708 name: amino-acid residue namespace: chebi_ontology def: "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue." [] subset: 3_STAR synonym: "amino acid residue" RELATED [ChEBI] synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC] synonym: "amino-acid residues" RELATED [JCBN] is_a: CHEBI:33247 ! organic group relationship: is_substituent_group_from CHEBI:33709 ! amino acid [Term] id: CHEBI:33709 name: amino acid namespace: chebi_ontology alt_id: CHEBI:13815 alt_id: CHEBI:22477 def: "A carboxylic acid containing one or more amino groups." [] subset: 3_STAR synonym: "amino acids" RELATED [ChEBI] synonym: "Aminocarbonsaeure" RELATED [ChEBI] synonym: "Aminokarbonsaeure" RELATED [ChEBI] synonym: "Aminosaeure" RELATED [ChEBI] xref: Wikipedia:Amino_acid is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:50047 ! organic amino compound relationship: is_conjugate_acid_of CHEBI:37022 ! amino-acid anion 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:33710 name: alpha-amino-acid residue namespace: chebi_ontology subset: 3_STAR synonym: "alpha-amino-acid residues" RELATED [ChEBI] is_a: CHEBI:33708 ! amino-acid residue relationship: is_substituent_group_from CHEBI:33704 ! alpha-amino acid [Term] id: CHEBI:33719 name: alpha-amino-acid cation namespace: chebi_ontology subset: 3_STAR synonym: "alpha-amino acid cations" RELATED [ChEBI] synonym: "alpha-amino-acid cation" EXACT [ChEBI] synonym: "alpha-amino-acid cations" RELATED [ChEBI] is_a: CHEBI:33703 ! amino-acid cation [Term] id: CHEBI:33720 name: carbohydrate acid namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate acid" EXACT [ChEBI] synonym: "carbohydrate acids" RELATED [ChEBI] is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:33721 ! carbohydrate acid anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33721 name: carbohydrate acid anion namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate acid anion" EXACT [ChEBI] synonym: "carbohydrate acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:33720 ! carbohydrate acid [Term] id: CHEBI:33731 name: cluster namespace: chebi_ontology def: "A cluster is a number of metal centres grouped close together which can have direct metal bonding interactions or interactions through a bridging ligand, but are not necessarily held together by these interactions." [] subset: 3_STAR synonym: "cluster" EXACT IUPAC_NAME [IUPAC] synonym: "cluster compound" RELATED [ChEBI] synonym: "cluster compounds" RELATED [ChEBI] synonym: "clusters" RELATED [ChEBI] synonym: "polynuclear clusters" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:33732 name: homonuclear cluster namespace: chebi_ontology subset: 3_STAR synonym: "homo-nuclear clusters" EXACT IUPAC_NAME [IUPAC] synonym: "homonuclear cluster" EXACT [ChEBI] synonym: "homonuclear clusters" RELATED [ChEBI] is_a: CHEBI:33731 ! cluster [Term] id: CHEBI:33734 name: polyboron hydride namespace: chebi_ontology subset: 3_STAR synonym: "polyboron hydride" EXACT [ChEBI] synonym: "polyboron hydrides" EXACT IUPAC_NAME [IUPAC] synonym: "polyboron hydrides" RELATED [ChEBI] is_a: CHEBI:33588 ! boron hydride is_a: CHEBI:33735 ! polyboron cluster [Term] id: CHEBI:33735 name: polyboron cluster namespace: chebi_ontology subset: 3_STAR synonym: "cluster compounds of boron" EXACT IUPAC_NAME [IUPAC] synonym: "polyboron clusters" RELATED [ChEBI] is_a: CHEBI:33732 ! homonuclear cluster [Term] id: CHEBI:33741 name: chromium group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "chromium group molecular entities" RELATED [ChEBI] synonym: "chromium group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33350 ! chromium group element atom [Term] id: CHEBI:33742 name: tungsten molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "tungsten compounds" RELATED [ChEBI] synonym: "tungsten molecular entities" RELATED [ChEBI] synonym: "tungsten molecular entity" EXACT [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:27998 ! tungsten [Term] id: CHEBI:33743 name: manganese group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "manganese group molecular entities" RELATED [ChEBI] synonym: "manganese group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33352 ! manganese group element atom [Term] id: CHEBI:33744 name: iron group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iron group molecular entities" RELATED [ChEBI] synonym: "iron group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33356 ! iron group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33745 name: copper group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "copper group molecular entities" RELATED [ChEBI] synonym: "copper group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33366 ! copper group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33746 name: vanadium group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "vanadium group molecular entities" RELATED [ChEBI] synonym: "vanadium group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33347 ! vanadium group element atom [Term] id: CHEBI:33747 name: nickel group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "nickel group molecular entities" RELATED [ChEBI] synonym: "nickel group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33362 ! nickel group element atom [Term] id: CHEBI:33748 name: nickel molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "nickel compounds" RELATED [ChEBI] synonym: "nickel molecular entities" RELATED [ChEBI] synonym: "nickel molecular entity" EXACT [ChEBI] is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:28112 ! nickel atom [Term] id: CHEBI:33749 name: platinum molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "platinum compounds" RELATED [ChEBI] synonym: "platinum molecular entities" RELATED [ChEBI] synonym: "platinum molecular entity" EXACT [ChEBI] is_a: CHEBI:33747 ! nickel group molecular entity relationship: has_part CHEBI:33364 ! platinum [Term] id: CHEBI:33767 name: cobalt group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "cobalt group molecular entities" RELATED [ChEBI] synonym: "cobalt group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33358 ! cobalt group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33768 name: titanium group molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "titanium group molecular entities" RELATED [ChEBI] synonym: "titanium group molecular entity" EXACT [ChEBI] is_a: CHEBI:33676 ! d-block molecular entity relationship: has_part CHEBI:33345 ! titanium group element atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33780 name: beryllium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "beryllium compounds" RELATED [ChEBI] synonym: "beryllium molecular entities" RELATED [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:30501 ! beryllium atom [Term] id: CHEBI:33791 name: canonical nucleoside residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical nucleoside residues" RELATED [ChEBI] synonym: "common nucleoside residues" RELATED [CBN] synonym: "nucleoside residue" RELATED [CBN] synonym: "standard nucleoside residues" RELATED [ChEBI] is_a: CHEBI:50320 ! nucleoside residue [Term] id: CHEBI:33792 name: canonical ribonucleoside residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical ribonucleoside residues" RELATED [ChEBI] synonym: "common ribonucleoside residue" RELATED [CBN] synonym: "common ribonucleoside residues" RELATED [CBN] synonym: "N" RELATED [CBN] synonym: "Nuc" RELATED [CBN] synonym: "standard ribonucleoside residues" RELATED [ChEBI] is_a: CHEBI:33791 ! canonical nucleoside residue [Term] id: CHEBI:33793 name: canonical deoxyribonucleoside residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical deoxyribonucleoside residues" RELATED [ChEBI] synonym: "common 2'-deoxyribonucleoside residue" RELATED [CBN] synonym: "common 2'-deoxyribonucleoside residues" RELATED [CBN] synonym: "dN" RELATED [CBN] synonym: "dNuc" RELATED [CBN] synonym: "standard deoxyribonucleoside residues" RELATED [ChEBI] is_a: CHEBI:33791 ! canonical nucleoside residue [Term] id: CHEBI:3380 name: captopril namespace: chebi_ontology def: "A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug." [] subset: 3_STAR synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" RELATED [ChEBI] synonym: "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline" EXACT IUPAC_NAME [IUPAC] synonym: "Acepress" RELATED BRAND_NAME [DrugBank] synonym: "Apopril" RELATED BRAND_NAME [DrugBank] synonym: "Capoten" RELATED BRAND_NAME [DrugBank] synonym: "Captolane" RELATED BRAND_NAME [DrugBank] synonym: "captopril" RELATED INN [ChemIDplus] synonym: "captoprilum" RELATED INN [ChemIDplus] synonym: "Captopryl" RELATED [DrugBank] synonym: "Captoril" RELATED BRAND_NAME [DrugBank] synonym: "Cesplon" RELATED BRAND_NAME [DrugBank] synonym: "CP" RELATED [ChEBI] synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" RELATED [ChemIDplus] synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" RELATED [ChemIDplus] synonym: "Dilabar" RELATED BRAND_NAME [DrugBank] synonym: "Garranil" RELATED BRAND_NAME [DrugBank] synonym: "Hypertil" RELATED BRAND_NAME [DrugBank] synonym: "L-Captopril" RELATED [DrugBank] synonym: "Lopirin" RELATED BRAND_NAME [DrugBank] synonym: "Tenosbon" RELATED BRAND_NAME [DrugBank] synonym: "Tensobon" RELATED BRAND_NAME [DrugBank] synonym: "Tensoprel" RELATED BRAND_NAME [DrugBank] xref: Beilstein:477887 {source="Beilstein"} xref: CAS:62571-86-2 {source="KEGG DRUG"} xref: CAS:62571-86-2 {source="NIST Chemistry WebBook"} xref: CAS:62571-86-2 {source="ChemIDplus"} xref: Drug_Central:484 {source="DrugCentral"} xref: DrugBank:DB01197 xref: KEGG:D00251 xref: LINCS:LSM-5648 xref: Patent:US4046889 xref: Patent:US4105776 xref: PMID:23137627 {source="Europe PMC"} xref: PMID:23161035 {source="Europe PMC"} xref: PMID:23278692 {source="Europe PMC"} xref: PMID:23299024 {source="Europe PMC"} xref: PMID:23328620 {source="Europe PMC"} xref: PMID:23397376 {source="Europe PMC"} xref: PMID:23410042 {source="Europe PMC"} xref: PMID:23422724 {source="Europe PMC"} xref: PMID:23429803 {source="Europe PMC"} xref: PMID:23435971 {source="Europe PMC"} xref: PMID:2420897 {source="Europe PMC"} xref: Wikipedia:Captopril is_a: CHEBI:46701 ! pyrrolidinemonocarboxylic acid is_a: CHEBI:46766 ! N-acylpyrrolidine is_a: CHEBI:47908 ! alkanethiol is_a: CHEBI:84186 ! L-proline derivative relationship: has_role CHEBI:35457 ! EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAKRSMQSSFJEIM-RQJHMYQMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "217.28500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "217.07726" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" xsd:string [Term] id: CHEBI:33822 name: organic hydroxy compound namespace: chebi_ontology alt_id: CHEBI:64710 def: "An organic compound having at least one hydroxy group attached to a carbon atom." [] subset: 3_STAR synonym: "hydroxy compounds" EXACT IUPAC_NAME [IUPAC] synonym: "organic alcohol" RELATED [ChEBI] synonym: "organic hydroxy compounds" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33823 name: enol namespace: chebi_ontology def: "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H)." [] subset: 3_STAR synonym: "alkenols" RELATED [IUPAC] synonym: "enol" EXACT [IUPAC] synonym: "enols" EXACT IUPAC_NAME [IUPAC] synonym: "enols" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:78840 ! olefinic compound relationship: is_conjugate_acid_of CHEBI:142839 ! enolate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HOR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "41.029" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=C(*)*)*" xsd:string [Term] id: CHEBI:33832 name: organic cyclic compound namespace: chebi_ontology def: "Any organic molecule that consists of atoms connected in the form of a ring." [] subset: 3_STAR synonym: "organic cyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound is_a: CHEBI:72695 ! organic molecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33833 name: heteroarene namespace: chebi_ontology def: "A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2)." [] subset: 3_STAR synonym: "hetarenes" RELATED [IUPAC] synonym: "heteroarenes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33659 ! organic aromatic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33836 name: benzenoid aromatic compound namespace: chebi_ontology subset: 3_STAR synonym: "benzenoid aromatic compounds" RELATED [ChEBI] synonym: "benzenoid compound" RELATED [ChEBI] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:33659 ! organic aromatic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33837 name: conjugated protein namespace: chebi_ontology def: "Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion." [] subset: 3_STAR synonym: "complex protein" RELATED [COMe] synonym: "conjugated proteins" EXACT IUPAC_NAME [IUPAC] xref: COMe:PRX000001 is_a: CHEBI:36080 ! protein is_a: PR:000000001 ! protein property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33838 name: nucleoside namespace: chebi_ontology alt_id: CHEBI:13661 alt_id: CHEBI:25611 alt_id: CHEBI:7647 def: "An N-glycosyl compound that has both a nucleobase, normally adenine, guanine, xanthine, thymine, cytosine or uracil, and either a ribose or deoxyribose as functional parents." [] subset: 3_STAR synonym: "a nucleoside" RELATED [UniProt] synonym: "Nucleoside" EXACT [KEGG_COMPOUND] synonym: "nucleosides" EXACT IUPAC_NAME [IUPAC] synonym: "nucleosides" RELATED [ChEBI] xref: KEGG:C00801 xref: Wikipedia:Nucleoside is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:26912 ! oxolanes is_a: CHEBI:61120 ! nucleobase-containing molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.115" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@H]([C@@H](*)[C@@H](O1)*)O)CO" xsd:string [Term] id: CHEBI:33839 name: macromolecule namespace: chebi_ontology def: "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass." [] subset: 3_STAR synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC] synonym: "macromolecules" RELATED [ChEBI] synonym: "polymer" RELATED [ChEBI] synonym: "polymer molecule" RELATED [IUPAC] synonym: "polymers" RELATED [ChEBI] xref: Wikipedia:Macromolecule is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33842 name: aromatic annulene namespace: chebi_ontology subset: 3_STAR synonym: "aromatic annulenes" RELATED [ChEBI] is_a: CHEBI:33662 ! annulene is_a: CHEBI:33847 ! monocyclic arene [Term] id: CHEBI:33847 name: monocyclic arene namespace: chebi_ontology def: "A monocyclic aromatic hydrocarbon." [] subset: 3_STAR synonym: "monocyclic arenes" RELATED [ChEBI] is_a: CHEBI:33658 ! arene [Term] id: CHEBI:33848 name: polycyclic arene namespace: chebi_ontology def: "A polycyclic aromatic hydrocarbon." [] subset: 3_STAR synonym: "PAH" RELATED [ChEBI] synonym: "PAHs" RELATED [ChEBI] synonym: "polycyclic arenes" RELATED [ChEBI] synonym: "polycyclic aromatic hydrocarbons" RELATED [ChEBI] xref: PMID:15198916 {source="Europe PMC"} xref: PMID:25679824 {source="Europe PMC"} xref: Wikipedia:Polycyclic_aromatic_hydrocarbon is_a: CHEBI:33658 ! arene is_a: CHEBI:33666 ! polycyclic hydrocarbon relationship: has_role CHEBI:138015 ! endocrine disruptor relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:33853 name: phenols namespace: chebi_ontology alt_id: CHEBI:13664 alt_id: CHEBI:13825 alt_id: CHEBI:25969 alt_id: CHEBI:2857 def: "Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring." [] subset: 3_STAR synonym: "a phenol" RELATED [UniProt] synonym: "arenols" RELATED [IUPAC] synonym: "Aryl alcohol" RELATED [KEGG_COMPOUND] synonym: "phenols" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C15584 xref: MetaCyc:Phenols xref: Wikipedia:Phenols is_a: CDNO:0000013 ! plant secondary metabolite is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33822 ! organic hydroxy compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6HOR5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C(C(=C1*)*)*)*)*)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:33856 name: aromatic amino acid namespace: chebi_ontology alt_id: CHEBI:13820 alt_id: CHEBI:22623 alt_id: CHEBI:2835 def: "An amino acid whose structure includes an aromatic ring." [] subset: 3_STAR synonym: "Aromatic amino acid" EXACT [KEGG_COMPOUND] synonym: "aromatic amino acids" RELATED [ChEBI] xref: KEGG:C01021 xref: Wikipedia:Aromatic_amino_acid is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63473 ! aromatic amino-acid anion relationship: is_tautomer_of CHEBI:76042 ! aromatic 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 "88.085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33859 name: aromatic carboxylic acid namespace: chebi_ontology alt_id: CHEBI:13817 alt_id: CHEBI:13821 alt_id: CHEBI:2830 def: "Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring." [] subset: 3_STAR synonym: "aromatic carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:33659 ! organic aromatic compound relationship: is_conjugate_acid_of CHEBI:91007 ! aromatic carboxylate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33860 name: aromatic amine namespace: chebi_ontology alt_id: CHEBI:13827 alt_id: CHEBI:22622 alt_id: CHEBI:22646 alt_id: CHEBI:2834 alt_id: CHEBI:2863 def: "An amino compound in which the amino group is linked directly to an aromatic system." [] subset: 3_STAR synonym: "aromatic amines" RELATED [ChEBI] synonym: "aryl amine" RELATED [ChEBI] synonym: "aryl amines" RELATED [ChEBI] synonym: "arylamine" RELATED [ChEBI] synonym: "arylamines" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:50047 ! organic amino compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33861 name: transition element coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "transition element coordination entities" RELATED [ChEBI] synonym: "transition metal coordination compounds" RELATED [ChEBI] synonym: "transition metal coordination entities" RELATED [ChEBI] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33497 ! transition element molecular entity [Term] id: CHEBI:33862 name: platinum coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "platinum coordination compounds" RELATED [ChEBI] synonym: "platinum coordination entities" RELATED [ChEBI] synonym: "platinum coordination entity" EXACT [ChEBI] is_a: CHEBI:33749 ! platinum molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:3387 name: carbamazepine namespace: chebi_ontology alt_id: CHEBI:115086 def: "A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant." [] subset: 3_STAR synonym: "5-Carbamoyl-5H-dibenz(b,f)azepine" RELATED [ChemIDplus] synonym: "5-carbamoyl-5H-dibenz[b,f]azepine" RELATED [NIST_Chemistry_WebBook] synonym: "5-Carbamoyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus] synonym: "5-Carbamyl-5H-dibenzo(b,f)azepine" RELATED [ChemIDplus] synonym: "5H-Dibenz(b,f)azepine-5-carboxamide" RELATED [ChemIDplus] synonym: "5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "Carbamazepen" RELATED [ChemIDplus] synonym: "carbamazepina" RELATED INN [ChemIDplus] synonym: "carbamazepine" RELATED INN [ChemIDplus] synonym: "carbamazepinum" RELATED INN [ChemIDplus] synonym: "Carnexiv" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:1246090 {source="Beilstein"} xref: CAS:298-46-4 {source="NIST Chemistry WebBook"} xref: CAS:298-46-4 {source="ChemIDplus"} xref: CAS:298-46-4 {source="KEGG COMPOUND"} xref: Drug_Central:489 {source="DrugCentral"} xref: DrugBank:DB00564 xref: HMDB:HMDB0014704 xref: KEGG:C06868 xref: KEGG:D00252 xref: LINCS:LSM-3610 xref: Patent:US2004220187 xref: Patent:US2007167446 xref: Patent:US2011177136 xref: Patent:US2011245283 xref: Patent:US2948718 xref: PMID:10411478 {source="ChEMBL"} xref: PMID:11071486 {source="Europe PMC"} xref: PMID:11129121 {source="Europe PMC"} xref: PMID:11240598 {source="Europe PMC"} xref: PMID:11475584 {source="Europe PMC"} xref: PMID:11595204 {source="Europe PMC"} xref: PMID:11888243 {source="Europe PMC"} xref: PMID:11891095 {source="Europe PMC"} xref: PMID:12073283 {source="Europe PMC"} xref: PMID:12228880 {source="Europe PMC"} xref: PMID:12475188 {source="Europe PMC"} xref: PMID:12749779 {source="Europe PMC"} xref: PMID:12799799 {source="Europe PMC"} xref: PMID:12957643 {source="Europe PMC"} xref: PMID:14160216 {source="Europe PMC"} xref: PMID:14572037 {source="Europe PMC"} xref: PMID:14581052 {source="Europe PMC"} xref: PMID:14713026 {source="Europe PMC"} xref: PMID:14723323 {source="Europe PMC"} xref: PMID:15165631 {source="Europe PMC"} xref: PMID:15557493 {source="Europe PMC"} xref: PMID:15665743 {source="Europe PMC"} xref: PMID:15683742 {source="Europe PMC"} xref: PMID:15739418 {source="Europe PMC"} xref: PMID:15820347 {source="Europe PMC"} xref: PMID:15850602 {source="Europe PMC"} xref: PMID:16033627 {source="Europe PMC"} xref: PMID:16150575 {source="Europe PMC"} xref: PMID:16245817 {source="Europe PMC"} xref: PMID:16380297 {source="Europe PMC"} xref: PMID:16394456 {source="Europe PMC"} xref: PMID:16437428 {source="Europe PMC"} xref: PMID:16538175 {source="Europe PMC"} xref: PMID:16562645 {source="Europe PMC"} xref: PMID:16616830 {source="Europe PMC"} xref: PMID:16990009 {source="Europe PMC"} xref: PMID:17027750 {source="Europe PMC"} xref: PMID:17028629 {source="Europe PMC"} xref: PMID:17207414 {source="Europe PMC"} xref: PMID:17582711 {source="Europe PMC"} xref: PMID:17873967 {source="Europe PMC"} xref: PMID:17949959 {source="Europe PMC"} xref: PMID:18163657 {source="Europe PMC"} xref: PMID:18415623 {source="Europe PMC"} xref: PMID:18637155 {source="Europe PMC"} xref: PMID:18652684 {source="Europe PMC"} xref: PMID:18656520 {source="Europe PMC"} xref: PMID:18969759 {source="Europe PMC"} xref: PMID:19135617 {source="Europe PMC"} xref: PMID:19473818 {source="Europe PMC"} xref: PMID:19741433 {source="Europe PMC"} xref: PMID:19921623 {source="Europe PMC"} xref: PMID:22322005 {source="Europe PMC"} xref: PMID:27967303 {source="Europe PMC"} xref: PMID:7602118 {source="Europe PMC"} xref: Reaxys:1246090 {source="Reaxys"} xref: Wikipedia:Carbamazepine is_a: CHEBI:47804 ! dibenzoazepine is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:35477 ! antimanic drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38633 ! sodium channel blocker relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:64370 ! glutamate transporter activator 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 "C15H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFGPTBGBLSHEPO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.26860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)N1c2ccccc2C=Cc2ccccc12" xsd:string [Term] id: CHEBI:33888 name: cobalt molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "cobalt compounds" RELATED [ChEBI] synonym: "cobalt molecular entities" RELATED [ChEBI] synonym: "cobalt molecular entity" EXACT [ChEBI] is_a: CHEBI:33767 ! cobalt group molecular entity relationship: has_part CHEBI:27638 ! cobalt atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33890 name: cobalt coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "cobalt coordination compounds" RELATED [ChEBI] synonym: "cobalt coordination entities" RELATED [ChEBI] synonym: "cobalt coordination entity" EXACT [ChEBI] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:33888 ! cobalt molecular entity [Term] id: CHEBI:33892 name: iron coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "iron coordination compounds" RELATED [ChEBI] synonym: "iron coordination entities" RELATED [ChEBI] synonym: "iron coordination entity" EXACT [ChEBI] is_a: CHEBI:24873 ! iron molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:33893 name: reagent namespace: chebi_ontology def: "A substance used in a chemical reaction to detect, measure, examine, or produce other substances." [] subset: 3_STAR synonym: "reactif" RELATED [IUPAC] synonym: "reactivo" RELATED [IUPAC] synonym: "reagent" EXACT IUPAC_NAME [IUPAC] synonym: "reagents" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:3390 name: carbaryl namespace: chebi_ontology def: "A carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid." [] subset: 3_STAR synonym: "1-Naphthalenol, methylcarbamate" RELATED [ChemIDplus] synonym: "1-Naphthalenyl methylcarbamate" RELATED [ChemIDplus] synonym: "1-naphthol N-methylcarbamate" RELATED [ChEBI] synonym: "1-Naphthyl N-methylcarbamate" RELATED [ChEBI] synonym: "alpha-Naphthyl N-methylcarbamate" RELATED [ChEBI] synonym: "Carbaril" RELATED [KEGG_COMPOUND] synonym: "Carbaryl" EXACT [KEGG_COMPOUND] synonym: "carbaryl" EXACT [UniProt] synonym: "N-Methyl-1-naphthyl carbamate" RELATED [ChemIDplus] synonym: "N-Methyl-alpha-naphthylurethan" RELATED [ChemIDplus] synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Sevin" RELATED [ChemIDplus] xref: CAS:63-25-2 {source="ChemIDplus"} xref: CAS:63-25-2 {source="KEGG COMPOUND"} xref: CAS:63-25-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:3066 {source="DrugCentral"} xref: KEGG:C07491 xref: KEGG:D07613 xref: LINCS:LSM-37123 xref: PMID:15092421 {source="Europe PMC"} xref: PMID:15092693 {source="Europe PMC"} xref: PMID:19025094 {source="Europe PMC"} xref: PPDB:115 xref: Reaxys:1875862 {source="Reaxys"} xref: Wikipedia:Carbaryl is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25477 ! naphthalenes relationship: has_functional_parent CHEBI:10319 ! 1-naphthol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35219 ! plant growth retardant relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CVXBEEMKQHEXEN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "201.22128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cccc2ccccc12" xsd:string [Term] id: CHEBI:33904 name: molluscicide namespace: chebi_ontology def: "A substance used to destroy pests of the phylum Mollusca." [] subset: 3_STAR synonym: "molluscicides" RELATED [ChEBI] xref: Wikipedia:Molluscicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:33906 name: cobalt corrinoid namespace: chebi_ontology subset: 3_STAR synonym: "cobalt corrinoids" RELATED [ChEBI] synonym: "cobalt-corrinoids" RELATED [ChEBI] is_a: CHEBI:33890 ! cobalt coordination entity is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:33913 ! corrinoid [Term] id: CHEBI:33909 name: metallotetrapyrrole namespace: chebi_ontology subset: 3_STAR synonym: "metal-tetrapyrrole" RELATED [ChEBI] synonym: "metal-tetrapyrrole complex" RELATED [ChEBI] synonym: "metallotetrapyrroles" RELATED [ChEBI] is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:33913 name: corrinoid namespace: chebi_ontology alt_id: CHEBI:23391 alt_id: CHEBI:3890 def: "A derivative of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions." [] subset: 3_STAR synonym: "Corrinoid" EXACT [KEGG_COMPOUND] synonym: "corrinoid" EXACT [UniProt] synonym: "Corrinoid protein" RELATED [KEGG_COMPOUND] synonym: "Corrinoid protein Co+" RELATED [KEGG_COMPOUND] synonym: "corrinoide" RELATED [IUPAC] synonym: "corrinoides" RELATED [IUPAC] synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC] synonym: "Korrinoid" RELATED [ChEBI] xref: KEGG:C06021 is_a: CHEBI:36309 ! cyclic tetrapyrrole relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19HN4R21" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.239" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "285.02012" xsd:string [Term] id: CHEBI:33916 name: aldopentose namespace: chebi_ontology def: "A pentose with a (potential) aldehyde group at one end." [] subset: 3_STAR synonym: "aldopentose" EXACT [ChEBI] synonym: "aldopentoses" RELATED [ChEBI] xref: PMID:10723607 {source="Europe PMC"} is_a: CHEBI:15693 ! aldose is_a: CHEBI:25901 ! pentose [Term] id: CHEBI:33917 name: aldohexose namespace: chebi_ontology alt_id: CHEBI:2558 def: "A hexose with a (potential) aldehyde group at one end." [] subset: 3_STAR synonym: "aldohexose" EXACT [ChEBI] synonym: "aldohexoses" RELATED [ChEBI] is_a: CHEBI:15693 ! aldose is_a: CHEBI:18133 ! hexose property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3392 name: carbendazim namespace: chebi_ontology def: "A member of the class of benzimidazoles that is 2-aminobenzimidazole in which the primary amino group is substituted by a methoxycarbonyl group. A fungicide, carbendazim controls Ascomycetes, Fungi Imperfecti, and Basidiomycetes on a wide variety of crops, including bananas, cereals, cotton, fruits, grapes, mushrooms, ornamentals, peanuts, sugarbeet, soybeans, tobacco, and vegetables." [] subset: 3_STAR synonym: "1H-benzimidazol-2-ylcarbamic acid methyl ester" RELATED [ChEBI] synonym: "2-(Methoxy-carbonylamino)-benzimidazol" RELATED [ChemIDplus] synonym: "2-(methoxycarbonylamino)-benzimidazole" RELATED [ChemIDplus] synonym: "2-(methoxycarbonylamino)benzimidazole" RELATED [ChEBI] synonym: "2-benzimidazolecarbamic acid methyl ester" RELATED [ChEBI] synonym: "BMC" RELATED [ChEBI] synonym: "Carbendazim" EXACT [KEGG_COMPOUND] synonym: "carbendazime" RELATED [ChemIDplus] synonym: "MBC" RELATED [ChEBI] synonym: "Mecarzole" RELATED [KEGG_COMPOUND] synonym: "methyl 1H-benzimidazol-2-ylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl 2-benzimidazolecarbamate" RELATED [ChemIDplus] synonym: "methyl benzimidazol-2-ylcarbamate" RELATED [ChemIDplus] xref: CAS:10605-21-7 {source="KEGG COMPOUND"} xref: CAS:10605-21-7 {source="ChemIDplus"} xref: HMDB:HMDB0031769 xref: KEGG:C10897 xref: Patent:US3010968 xref: Pesticides:carbendazim {source="Alan Wood's Pesticides"} xref: PMID:20833408 {source="Europe PMC"} xref: PMID:21315898 {source="Europe PMC"} xref: PMID:22077925 {source="Europe PMC"} xref: PMID:22903170 {source="Europe PMC"} xref: PPDB:116 xref: Reaxys:649044 {source="Reaxys"} xref: Wikipedia:Carbendazim is_a: CHEBI:87036 ! benzimidazole fungicide is_a: CHEBI:87064 ! benzimidazolylcarbamate fungicide relationship: has_functional_parent CHEBI:27822 ! 2-aminobenzimidazole relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:61951 ! microtubule-destabilising agent 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 "C9H9N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWFZGCMQGLPBSX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "191.18670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "191.06948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)Nc1nc2ccccc2[nH]1" xsd:string [Term] id: CHEBI:33937 name: macronutrient namespace: chebi_ontology def: "Any nutrient required in large quantities by organisms throughout their life in order to orchestrate a range of physiological functions. Macronutrients are usually chemical elements (carbon, hydrogen, nitrogen, oxygen, phosphorus and sulfur) that humans consume in the largest quantities. Calcium, sodium, magnesium and potassium are sometimes included as macronutrients because they are required in relatively large quantities compared with other vitamins and minerals." [] subset: 1_STAR subset: 3_STAR synonym: "macronutrients" RELATED [ChEBI] is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:3394 name: carbetamide namespace: chebi_ontology def: "A carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide." [] subset: 3_STAR synonym: "(2S)-1-(ethylamino)-1-oxopropan-2-yl phenylcarbamate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND23225565 {source="Europe PMC"} xref: CAS:16118-49-3 {source="KEGG COMPOUND"} xref: CAS:16118-49-3 {source="ChemIDplus"} xref: CAS:16118-49-3 {source="NIST Chemistry WebBook"} xref: KEGG:C11075 xref: Pesticides:carbetamide {source="Alan Wood's Pesticides"} xref: PMID:20183088 {source="Europe PMC"} xref: PMID:5016617 {source="Europe PMC"} xref: Reaxys:2983326 {source="Reaxys"} is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:52496 ! phenylcarbamic acid 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 "C12H16N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMRQXHFXNZFDCH-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.26700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.11609" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1" xsd:string [Term] id: CHEBI:33942 name: ribose namespace: chebi_ontology alt_id: CHEBI:26564 def: "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, D- and L-ribose, of which only the former is found in nature." [] subset: 3_STAR synonym: "Rib" RELATED [JCBN] synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "ribose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33916 ! aldopentose 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 "150.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:33958 name: halide salt namespace: chebi_ontology subset: 3_STAR synonym: "halide salts" RELATED [ChEBI] synonym: "halides" RELATED [ChEBI] is_a: CHEBI:24866 ! salt is_a: CHEBI:37578 ! halide relationship: has_part CHEBI:16042 ! halide anion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33963 name: metallocene namespace: chebi_ontology def: "Organometallic coordination compounds in which one atom of a transition metal such as iron, ruthenium or osmium is bonded to and only to the face of two cyclopentadienyl [eta(5)-(C5H5)] ligands which lie in parallel planes. The term should not be used for analogues having rings other than cyclopentadienyl as ligands." [] subset: 3_STAR synonym: "Metallocen" RELATED [ChEBI] synonym: "metallocene" EXACT IUPAC_NAME [IUPAC] synonym: "metallocene" EXACT [IUPAC] synonym: "metallocenes" EXACT IUPAC_NAME [IUPAC] synonym: "metallocenes" RELATED [ChEBI] synonym: "metaloceno" RELATED [IUPAC] synonym: "metalocenos" RELATED [IUPAC] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:33964 name: silver molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "silver compounds" RELATED [ChEBI] synonym: "silver molecular entities" RELATED [ChEBI] synonym: "silver molecular entity" EXACT [ChEBI] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:30512 ! silver atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33966 name: elemental silver namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): colour. subset: 3_STAR xref: Codex:\:174 xref: Europe:\:174 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3238 is_a: CHEBI:33964 ! silver molecular entity is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "silver" 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:33969 name: gold molecular entity namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): colour. subset: 3_STAR synonym: "gold compounds" RELATED [ChEBI] synonym: "gold molecular entities" RELATED [ChEBI] synonym: "gold molecular entity" EXACT [ChEBI] xref: Codex:\:175 xref: Europe:\:175 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3111 is_a: CHEBI:33745 ! copper group molecular entity is_a: FOODON:03412972 ! food additive relationship: has_part CHEBI:29287 ! gold atom property_value: hasSynonym "gold, metallic" xsd:string property_value: IAO:0000118 "gold" 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:33970 name: elemental gold namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33969 ! gold molecular entity [Term] id: CHEBI:33973 name: elemental magnesium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25108 ! magnesium molecular entity [Term] id: CHEBI:33977 name: metallic base namespace: chebi_ontology subset: 3_STAR synonym: "metallic bases" RELATED [ChEBI] is_a: CHEBI:52625 ! inorganic hydroxy compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33978 name: alkali metal hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal base" RELATED [ChEBI] synonym: "alkali metal bases" RELATED [ChEBI] synonym: "alkali metal hydroxides" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity is_a: CHEBI:33977 ! metallic base property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:33988 name: caesium hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC] synonym: "cesium hydrate" RELATED [NIST_Chemistry_WebBook] synonym: "cesium hydroxide" RELATED [NIST_Chemistry_WebBook] synonym: "CsOH" RELATED [IUPAC] xref: CAS:21351-79-1 {source="NIST Chemistry WebBook"} xref: CAS:21351-79-1 {source="ChemIDplus"} xref: Gmelin:100572 {source="Gmelin"} is_a: CHEBI:33978 ! alkali metal hydroxide is_a: CHEBI:37128 ! caesium molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CsHO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cs.H2O/h;1H2/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HUCVOHYBFXVBRW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.91279" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.90819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[OH-].[Cs+]" xsd:string [Term] id: CHEBI:33989 name: alkaline earth hydroxide namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth base" RELATED [ChEBI] synonym: "alkaline earth bases" RELATED [ChEBI] synonym: "alkaline earth hydroxides" RELATED [ChEBI] synonym: "alkaline-earth bases" RELATED [ChEBI] synonym: "alkaline-earth hydroxides" RELATED [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity is_a: CHEBI:33977 ! metallic base property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:34024 name: 1,1,1,2-tetrachloroethane namespace: chebi_ontology subset: 3_STAR synonym: "1,1,1,2-Tetrachloraethan" RELATED [ChEBI] synonym: "1,1,1,2-tetrachlorethane" RELATED [ChemIDplus] synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG_COMPOUND] synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1733216 {source="ChemIDplus"} xref: CAS:630-20-6 {source="NIST Chemistry WebBook"} xref: CAS:630-20-6 {source="ChemIDplus"} xref: CAS:630-20-6 {source="KEGG COMPOUND"} xref: Gmelin:404970 {source="Gmelin"} xref: KEGG:C14705 xref: PPDB:1633 is_a: CHEBI:36016 ! chloroethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QVLAWKAXOMEXPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.84808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.89106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:34031 name: 1,1-dichloroethene namespace: chebi_ontology def: "A member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines." [] subset: 3_STAR synonym: "1,1-DCE" RELATED [KEGG_COMPOUND] synonym: "1,1-dichloroethene" EXACT [UniProt] synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1-Dichloroethylene" RELATED [KEGG_COMPOUND] synonym: "Vinylidene chloride" RELATED [KEGG_COMPOUND] synonym: "vinylidene dichloride" RELATED [ChemIDplus] xref: Beilstein:1733365 {source="Beilstein"} xref: CAS:75-35-4 {source="ChemIDplus"} xref: CAS:75-35-4 {source="NIST Chemistry WebBook"} xref: CAS:75-35-4 {source="KEGG COMPOUND"} xref: Gmelin:100784 {source="Gmelin"} xref: KEGG:C14039 xref: PMID:12778208 {source="Europe PMC"} xref: PMID:16807210 {source="Europe PMC"} xref: PMID:3510861 {source="Europe PMC"} xref: PMID:470972 {source="Europe PMC"} xref: Reaxys:1733365 {source="Reaxys"} xref: Wikipedia:1\,1-Dichloroethene is_a: CHEBI:23142 ! chloroethenes relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent 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 "C2H2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2/c1-2(3)4/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LGXVIGDEPROXKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.94268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)=C" xsd:string [Term] id: CHEBI:34036 name: 1,2,3-Trichloropropane namespace: chebi_ontology subset: 2_STAR synonym: "1,2,3-Trichloropropane" EXACT [KEGG_COMPOUND] xref: CAS:96-18-4 {source="KEGG COMPOUND"} xref: KEGG:C14400 xref: PPDB:1635 is_a: CHEBI:36683 ! organochlorine compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CFXQEHVMCRXUSD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.431" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.94568" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC(Cl)CCl" xsd:string [Term] id: CHEBI:34037 name: 1,2,3-trimethylbenzene namespace: chebi_ontology def: "A trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea." [] subset: 3_STAR synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG_COMPOUND] synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "hemellitol" RELATED [ChemIDplus] synonym: "Hemimellitene" RELATED [KEGG_COMPOUND] synonym: "hemimellitol" RELATED [ChemIDplus] xref: Beilstein:1903410 {source="ChemIDplus"} xref: CAS:526-73-8 {source="KEGG COMPOUND"} xref: CAS:526-73-8 {source="NIST Chemistry WebBook"} xref: Gmelin:326517 {source="Gmelin"} xref: HMDB:HMDB0059901 xref: KEGG:C14518 xref: PMID:10028199 {source="Europe PMC"} xref: PMID:11109746 {source="Europe PMC"} xref: PMID:1129786 {source="Europe PMC"} xref: PMID:22349896 {source="Europe PMC"} xref: PMID:23365607 {source="Europe PMC"} xref: PMID:9117193 {source="Europe PMC"} xref: Reaxys:1903410 {source="Reaxys"} xref: Wikipedia:1\,2\,3-Trimethylbenzene is_a: CHEBI:38641 ! trimethylbenzene relationship: has_role CHEBI:50910 ! neurotoxin 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 "C9H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYGHSUNMUKGBRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.19158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(C)c1C" xsd:string [Term] id: CHEBI:34039 name: 1,2,4-trimethylbenzene namespace: chebi_ontology def: "A trimethylbenzene carrying methyl groups at positions 1, 2 and 4." [] subset: 3_STAR synonym: "1,2,4-Trimethylbenzene" EXACT [KEGG_COMPOUND] synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,4-Trimethylbenzene" RELATED [ChemIDplus] synonym: "as-Trimethylbenzene" RELATED [ChemIDplus] synonym: "Pseudocumene" RELATED [KEGG_COMPOUND] synonym: "Pseudocumol" RELATED [ChemIDplus] synonym: "Psi-cumene" RELATED [ChemIDplus] synonym: "psi-Cumene" RELATED [NIST_Chemistry_WebBook] synonym: "Uns-trimethylbenzene" RELATED [ChemIDplus] xref: Beilstein:1903005 {source="Beilstein"} xref: CAS:95-63-6 {source="KEGG COMPOUND"} xref: CAS:95-63-6 {source="NIST Chemistry WebBook"} xref: CAS:95-63-6 {source="ChemIDplus"} xref: HMDB:HMDB0013733 xref: KEGG:C14533 xref: MetaCyc:PSEUDOCUMENE xref: PMID:12038862 {source="Europe PMC"} xref: PMID:12705719 {source="Europe PMC"} xref: PMID:9091763 {source="Europe PMC"} xref: PMID:9117193 {source="Europe PMC"} xref: Reaxys:1903005 {source="Reaxys"} xref: Wikipedia:1\,2\,4-Trimethylbenzene is_a: CHEBI:38641 ! trimethylbenzene 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 "C9H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWHJZXXIDMPWGX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.19158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(C)c(C)c1" xsd:string [Term] id: CHEBI:34043 name: 1,2-phenylenediamine namespace: chebi_ontology def: "A phenylenediamine in which the two amino groups are ortho to each other." [] subset: 3_STAR synonym: "1,2-Diaminobenzene" RELATED [KEGG_COMPOUND] synonym: "2-Aminoaniline" RELATED [ChemIDplus] synonym: "2-Phenylene diamine" RELATED [KEGG_COMPOUND] synonym: "benzene-1,2-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "o-Phenylenediamine" RELATED [KEGG_COMPOUND] synonym: "OPDA" RELATED [ChemIDplus] synonym: "phenylene-1,2-dimaine" RELATED [ChEBI] xref: Beilstein:606074 {source="Beilstein"} xref: CAS:95-54-5 {source="KEGG COMPOUND"} xref: CAS:95-54-5 {source="ChemIDplus"} xref: CAS:95-54-5 {source="NIST Chemistry WebBook"} xref: KEGG:C14402 xref: PMID:23099167 {source="Europe PMC"} xref: PMID:23172354 {source="Europe PMC"} xref: PMID:23220522 {source="Europe PMC"} xref: PMID:23232561 {source="Europe PMC"} xref: PMID:23245188 {source="Europe PMC"} xref: PMID:23317160 {source="Europe PMC"} xref: PMID:23323634 {source="Europe PMC"} xref: PMID:23364618 {source="Europe PMC"} xref: PMID:23452313 {source="Europe PMC"} xref: PMID:2420897 {source="Europe PMC"} xref: PMID:9025914 {source="Europe PMC"} xref: Reaxys:606074 {source="Reaxys"} xref: Wikipedia:O-Phenylenediamine is_a: CHEBI:51402 ! phenylenediamine relationship: has_parent_hydride CHEBI:16716 ! benzene relationship: has_role CHEBI:17499 ! hydrogen donor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GEYOCULIXLDCMW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.14120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccccc1N" xsd:string [Term] id: CHEBI:34044 name: 1,2-Dibromo-3-chloropropane namespace: chebi_ontology subset: 2_STAR synonym: "1,2-Dibromo-3-chloropropane" EXACT [KEGG_COMPOUND] synonym: "DBCP" RELATED [KEGG_COMPOUND] xref: CAS:96-12-8 {source="KEGG COMPOUND"} xref: KEGG:C14336 xref: PPDB:1441 is_a: CHEBI:36683 ! organochlorine compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5Br2Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WBEJYOJJBDISQU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.84465" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC(Br)CBr" xsd:string [Term] id: CHEBI:3405 name: carboxin namespace: chebi_ontology def: "An anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts normally that is normally used as a seed treatment." [] subset: 3_STAR synonym: "2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin" RELATED [ChemIDplus] synonym: "2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide" RELATED [NIST_Chemistry_WebBook] synonym: "2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin" RELATED [ChemIDplus] synonym: "2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide" RELATED [ChemIDplus] synonym: "5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin" RELATED [ChemIDplus] synonym: "5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide" RELATED [ChemIDplus] synonym: "5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin" RELATED [ChemIDplus] synonym: "Carbathiin" RELATED [ChemIDplus] synonym: "Carboxine" RELATED [ChemIDplus] synonym: "oxatin" RELATED [MetaCyc] xref: Beilstein:983249 {source="ChemIDplus"} xref: CAS:5234-68-4 {source="NIST Chemistry WebBook"} xref: CAS:5234-68-4 {source="ChemIDplus"} xref: CAS:5234-68-4 {source="KEGG COMPOUND"} xref: KEGG:C11255 xref: LINCS:LSM-25660 xref: MetaCyc:CPD0-1366 xref: PDBeChem:CBE xref: Pesticides:carboxin {source="Alan Wood's Pesticides"} xref: PMID:21228470 {source="Europe PMC"} xref: PMID:23047320 {source="Europe PMC"} xref: PMID:23261124 {source="Europe PMC"} xref: PMID:24119086 {source="Europe PMC"} xref: PMID:24785712 {source="Europe PMC"} xref: PPDB:122 xref: Reaxys:983249 {source="Reaxys"} is_a: CHEBI:13248 ! anilide is_a: CHEBI:140325 ! secondary carboxamide is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:51751 ! enamide is_a: CHEBI:87015 ! anilide fungicide relationship: has_role CHEBI:83072 ! EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor 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 "C12H13NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GYSSRZJIHXQEHQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.30200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "235.06670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=C(SCCO1)C(=O)Nc1ccccc1" xsd:string [Term] id: CHEBI:34053 name: 1,2-dinitrobenzene namespace: chebi_ontology subset: 3_STAR synonym: "1,2-Dinitrobenzene" EXACT [KEGG_COMPOUND] synonym: "1,2-dinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-Dinitrobenzol" RELATED [ChemIDplus] synonym: "o-Dinitrobenzene" RELATED [KEGG_COMPOUND] xref: Beilstein:642224 {source="Beilstein"} xref: CAS:528-29-0 {source="KEGG COMPOUND"} xref: KEGG:C14702 is_a: CHEBI:51396 ! dinitrobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IZUKQUVSCNEFMJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.10700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.01711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccccc1[N+]([O-])=O" xsd:string [Term] id: CHEBI:34066 name: 1,6-Dinitropyrene namespace: chebi_ontology subset: 2_STAR synonym: "1,6-Dinitropyrene" EXACT [KEGG_COMPOUND] xref: CAS:42397-64-8 {source="KEGG COMPOUND"} xref: KEGG:C14424 is_a: CHEBI:59659 ! pyrenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H8N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUXACCKTQWVTLG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "292.246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.04841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O" xsd:string [Term] id: CHEBI:34069 name: 1,8-Dinitropyrene namespace: chebi_ontology subset: 2_STAR synonym: "1,8-Dinitropyrene" EXACT [KEGG_COMPOUND] xref: CAS:42397-65-9 {source="KEGG COMPOUND"} xref: KEGG:C14423 is_a: CHEBI:59659 ! pyrenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H8N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BLYXNIHKOMELAP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "292.246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.04841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34" xsd:string [Term] id: CHEBI:34073 name: Delta(1)-progesterone namespace: chebi_ontology def: "A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2." [] subset: 3_STAR synonym: "1,2-dehydroprogesterone" RELATED [ChemIDplus] synonym: "1,2-didehydroprogesterone" RELATED [ChEBI] synonym: "1-Dehydroprogesterone" RELATED [KEGG_COMPOUND] synonym: "3,20-dioxo-1,4-pregnadiene" RELATED [ChEBI] synonym: "3,20-dioxo-pregna-1,4-diene" RELATED [ChEBI] synonym: "delta1-Progesterone" RELATED [KEGG_COMPOUND] synonym: "Pregna-1,4-diene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1999508 {source="Beilstein"} xref: CAS:1162-54-5 {source="ChemIDplus"} xref: CAS:1162-54-5 {source="KEGG COMPOUND"} xref: KEGG:C14677 xref: Reaxys:1999508 {source="Reaxys"} is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:77166 ! 3-oxo-Delta(1),Delta(4)-steroid relationship: has_functional_parent CHEBI:17026 ! progesterone relationship: has_parent_hydride CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H28O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIEPWCSVQYUPIY-LEKSSAKUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "312.44582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "312.20893" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" xsd:string [Term] id: CHEBI:34104 name: 1-nitronaphthalene namespace: chebi_ontology def: "A mononitronaphthalene substituted by a nitro group at position 1." [] subset: 3_STAR synonym: "1-Nitronaphthalene" EXACT [KEGG_COMPOUND] synonym: "1-nitronaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-nitronaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "Nitrol" RELATED [ChemIDplus] xref: Beilstein:1867714 {source="Beilstein"} xref: CAS:86-57-7 {source="KEGG COMPOUND"} xref: CAS:86-57-7 {source="ChemIDplus"} xref: CAS:86-57-7 {source="NIST Chemistry WebBook"} xref: KEGG:C14040 xref: PMID:21264431 {source="Europe PMC"} xref: PMID:21420130 {source="Europe PMC"} xref: PMID:21922113 {source="Europe PMC"} xref: PMID:22894348 {source="Europe PMC"} xref: PMID:23013142 {source="Europe PMC"} xref: PMID:9020398 {source="Europe PMC"} xref: Reaxys:1867714 {source="Reaxys"} is_a: CHEBI:50632 ! mononitronaphthalene 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 "C10H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RJKGJBPXVHTNJL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.16812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cccc2ccccc12" xsd:string [Term] id: CHEBI:34107 name: 1-nitropyrene namespace: chebi_ontology alt_id: CHEBI:76262 def: "A nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine." [] subset: 3_STAR synonym: "1-Nitropyrene" EXACT [KEGG_COMPOUND] synonym: "1-nitropyrene" EXACT IUPAC_NAME [IUPAC] synonym: "3-Nitropyrene" RELATED [ChemIDplus] xref: Beilstein:1882811 {source="ChemIDplus"} xref: CAS:5522-43-0 {source="ChemIDplus"} xref: CAS:5522-43-0 {source="KEGG COMPOUND"} xref: KEGG:C14421 xref: PMID:21861515 {source="Europe PMC"} xref: PMID:21872649 {source="Europe PMC"} xref: PMID:22458822 {source="Europe PMC"} xref: PMID:23348104 {source="Europe PMC"} xref: Reaxys:1882811 {source="Reaxys"} xref: Wikipedia:1-Nitropyrene is_a: CHEBI:51132 ! nitroarene relationship: has_parent_hydride CHEBI:39106 ! pyrene 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 "C16H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ALRLPDGCPYIVHP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "247.24820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "247.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34" xsd:string [Term] id: CHEBI:34197 name: 2,2',3,3',5,5'-hexachlorobiphenyl namespace: chebi_ontology def: "A hexachlorobiphenyl that is biphenyl in which the hydrogens at the 2, 3, and 5 positions of each of the benzene rings are replaced by chlorines." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,2',3,3',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',3,3',5,5'-Hexachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 133" RELATED [KEGG_COMPOUND] xref: Beilstein:2288106 {source="Beilstein"} xref: CAS:35694-04-3 {source="KEGG COMPOUND"} xref: CAS:35694-04-3 {source="NIST Chemistry WebBook"} xref: CAS:35694-04-3 {source="ChemIDplus"} xref: KEGG:C14367 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36722 ! hexachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AJKLKINFZLWHQE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.87636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.84442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl" xsd:string [Term] id: CHEBI:34199 name: 2,2',3,3',6,6'-hexachlorobiphenyl namespace: chebi_ontology subset: 3_STAR synonym: "2,2',3,3',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',3,3',6,6'-Hexachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,3,6,2',3',6'-Hexachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 136" RELATED [KEGG_COMPOUND] xref: Beilstein:2294224 {source="Beilstein"} xref: CAS:38411-22-2 {source="NIST Chemistry WebBook"} xref: CAS:38411-22-2 {source="ChemIDplus"} xref: CAS:38411-22-2 {source="KEGG COMPOUND"} xref: KEGG:C14369 is_a: CHEBI:36722 ! hexachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FZFUUSROAHKTTF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.87636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.84442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl" xsd:string [Term] id: CHEBI:34202 name: 2,2',4,4',5,5'-hexachlorobiphenyl namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,2',4,4',5,5'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',4,4',5,5'-Hexachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,4,5,2',4',5'-Hexachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 153" RELATED [KEGG_COMPOUND] xref: Beilstein:1990497 {source="Beilstein"} xref: CAS:35065-27-1 {source="KEGG COMPOUND"} xref: CAS:35065-27-1 {source="NIST Chemistry WebBook"} xref: CAS:35065-27-1 {source="ChemIDplus"} xref: KEGG:C14201 is_a: CHEBI:36722 ! hexachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MVWHGTYKUMDIHL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.87636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.84442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34203 name: 2,2',4,4',6,6'-hexachlorobiphenyl namespace: chebi_ontology def: "A hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines." [] subset: 3_STAR synonym: "2,2',4,4',6,6'-Hcb" RELATED [ChemIDplus] synonym: "2,2',4,4',6,6'-hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',4,4',6,6'-Hexachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" RELATED [ChemIDplus] synonym: "2,4,6,2',4',6'-Hexachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 155" RELATED [KEGG_COMPOUND] xref: Beilstein:2058693 {source="Beilstein"} xref: CAS:33979-03-2 {source="ChemIDplus"} xref: CAS:33979-03-2 {source="KEGG COMPOUND"} xref: CAS:33979-03-2 {source="NIST Chemistry WebBook"} xref: KEGG:C14202 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36722 ! hexachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ICOAEPDGFWLUTI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.87636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.84442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34204 name: 2,2',4,4'-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which each of the phenyl groups is substituted at positions 2 and 4 by chlorines." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,2',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',4,4'-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,2',4,4'-Tetrachlorodiphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "2,4,2',4'-Tetrachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 47" RELATED [KEGG_COMPOUND] xref: Beilstein:2052543 {source="Beilstein"} xref: CAS:2437-79-8 {source="KEGG COMPOUND"} xref: CAS:2437-79-8 {source="NIST Chemistry WebBook"} xref: CAS:2437-79-8 {source="ChemIDplus"} xref: KEGG:C14247 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/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QORAVNMWUNPXAO-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(c(Cl)c1)-c1ccc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34205 name: 2,2',4,5-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines." [] subset: 3_STAR synonym: "2,2',4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',4,5-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,2',4,5-tetrachlorodiphenyl" RELATED [ChEBI] synonym: "PCB 48" RELATED [KEGG_COMPOUND] xref: Beilstein:6401616 {source="Beilstein"} xref: CAS:70362-47-9 {source="KEGG COMPOUND"} xref: KEGG:C14360 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36720 ! tetrachlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H6Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XBTHILIDLBPRPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.98800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "289.92236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34206 name: 2,2',5,5'-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines." [] subset: 3_STAR synonym: "2,2',5,5'-TCB" RELATED [KEGG_COMPOUND] synonym: "2,2',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,2',5,5'-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,3',5,6'-tetrachlorobiphenyl" RELATED [ChemIDplus] synonym: "2,5,2',5'-tetrachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 52" RELATED [KEGG_COMPOUND] xref: Beilstein:2053828 {source="Beilstein"} xref: CAS:35693-99-3 {source="KEGG COMPOUND"} xref: CAS:35693-99-3 {source="NIST Chemistry WebBook"} xref: CAS:35693-99-3 {source="ChemIDplus"} xref: KEGG:C14199 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/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCWZEPKLWVAEOV-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(Cl)c(c1)-c1cc(Cl)ccc1Cl" xsd:string [Term] id: CHEBI:34215 name: 2,3',5-trichlorobiphenyl namespace: chebi_ontology def: "A trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,3',5-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,5,3'-Trichlorobiphenyl" RELATED [ChemIDplus] synonym: "3,2',5'-Trichlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 26" RELATED [KEGG_COMPOUND] xref: Beilstein:4415968 {source="Beilstein"} xref: CAS:38444-81-4 {source="NIST Chemistry WebBook"} xref: CAS:38444-81-4 {source="ChemIDplus"} xref: CAS:38444-81-4 {source="KEGG COMPOUND"} xref: KEGG:C14358 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:36719 ! trichlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONNCPBRWFSKDMQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.54208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.96133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(c1)-c1cc(Cl)ccc1Cl" xsd:string [Term] id: CHEBI:34216 name: 2,3,3',4,5-pentachlorobiphenyl namespace: chebi_ontology subset: 3_STAR synonym: "2,3,3',4,5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,3',4,5-Pentachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,3,4,5,3'-pentachlorobiphenyl" RELATED [ChEBI] synonym: "PCB 106" RELATED [KEGG_COMPOUND] xref: Beilstein:4464227 {source="Beilstein"} xref: CAS:70424-69-0 {source="KEGG COMPOUND"} xref: KEGG:C14365 is_a: CHEBI:26888 ! tetrachlorobenzene is_a: CHEBI:36721 ! pentachlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Cl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQENMISTWGTJIJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.43160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.88339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34218 name: 2,3,4,4'-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" RELATED [ChemIDplus] synonym: "2,3,4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,4,4'-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 60" RELATED [KEGG_COMPOUND] xref: Beilstein:5016362 {source="Beilstein"} xref: CAS:33025-41-1 {source="NIST Chemistry WebBook"} xref: CAS:33025-41-1 {source="ChemIDplus"} xref: CAS:33025-41-1 {source="KEGG COMPOUND"} xref: KEGG:C14361 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36720 ! tetrachlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H6Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLDBTRJKXLKYTC-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(cc1)-c1ccc(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34219 name: 2,3,4,5,6-pentachlorobiphenyl namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" RELATED [ChemIDplus] synonym: "2,3,4,5,6-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [NIST_Chemistry_WebBook] synonym: "2,3,4,5,6-Pentachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 116" RELATED [KEGG_COMPOUND] xref: Beilstein:2056539 {source="Beilstein"} xref: CAS:18259-05-7 {source="KEGG COMPOUND"} xref: CAS:18259-05-7 {source="NIST Chemistry WebBook"} xref: CAS:18259-05-7 {source="ChemIDplus"} xref: KEGG:C14366 is_a: CHEBI:36721 ! pentachlorobiphenyl is_a: CHEBI:83390 ! pentachlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Cl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GGMPTLAAIUQMIE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.43160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.88339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34221 name: 2,3,4,5-tetrachlorobiphenyl namespace: chebi_ontology subset: 3_STAR synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" RELATED [ChemIDplus] synonym: "2,3,4,5-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,4,5-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 61" RELATED [KEGG_COMPOUND] xref: Beilstein:1971826 {source="Beilstein"} xref: CAS:33284-53-6 {source="NIST Chemistry WebBook"} xref: CAS:33284-53-6 {source="KEGG COMPOUND"} xref: CAS:33284-53-6 {source="ChemIDplus"} xref: KEGG:C14362 is_a: CHEBI:26888 ! tetrachlorobenzene 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/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HLQDGCWIOSOMDP-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 "Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34222 name: 2,3,4-trichlorobiphenyl namespace: chebi_ontology def: "A trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3,4-trichloro-" RELATED [ChemIDplus] synonym: "2,3,4-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,4-Trichlorobiphenyl" EXACT [NIST_Chemistry_WebBook] synonym: "2,3,4-Trichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 21" RELATED [KEGG_COMPOUND] xref: CAS:55702-46-0 {source="KEGG COMPOUND"} xref: CAS:55702-46-0 {source="NIST Chemistry WebBook"} xref: CAS:55702-46-0 {source="ChemIDplus"} xref: KEGG:C14357 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36719 ! trichlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUYHQGMDSZOPDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.54208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.96133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(-c2ccccc2)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34224 name: 2,3,5,6-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3,5,6-tetrachloro-" RELATED [ChemIDplus] synonym: "2,3,5,6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,5,6-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 65" RELATED [KEGG_COMPOUND] xref: CAS:33284-54-7 {source="ChemIDplus"} xref: CAS:33284-54-7 {source="KEGG COMPOUND"} xref: KEGG:C14363 is_a: CHEBI:26888 ! tetrachlorobenzene 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/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BLAYIQLVUNIICD-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 "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" xsd:string [Term] id: CHEBI:34225 name: 2,3,6-trichlorobiphenyl namespace: chebi_ontology def: "A trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,3,6-trichloro-" RELATED [ChemIDplus] synonym: "2,3,6-trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,6-Trichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 24" RELATED [KEGG_COMPOUND] xref: CAS:55702-45-9 {source="KEGG COMPOUND"} xref: CAS:55702-45-9 {source="ChemIDplus"} xref: KEGG:C14359 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36719 ! trichlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LVROLHVSYNLFBE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.54208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.96133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cl)c(-c2ccccc2)c1Cl" xsd:string [Term] id: CHEBI:34232 name: 2,4'-dichlorobiphenyl namespace: chebi_ontology def: "A dichlorobiphenyl that is chlorobenzene in which the hydrogen at position 2 has been replaced by a 4-chlorophenyl group." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,4'-dichloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 8" RELATED [KEGG_COMPOUND] xref: CAS:34883-43-7 {source="ChemIDplus"} xref: CAS:34883-43-7 {source="NIST Chemistry WebBook"} xref: CAS:34883-43-7 {source="KEGG COMPOUND"} xref: KEGG:C14246 is_a: CHEBI:36718 ! dichlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFNIBRDIUNVOMX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1)-c1ccccc1Cl" xsd:string [Term] id: CHEBI:34233 name: 2,4,4',6-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" RELATED [ChemIDplus] synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "2,4,6,4'-tetrachlorobiphenyl" RELATED [ChEBI] synonym: "PCB 75" RELATED [KEGG_COMPOUND] xref: CAS:32598-12-2 {source="ChemIDplus"} xref: CAS:32598-12-2 {source="KEGG COMPOUND"} xref: KEGG:C14364 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36720 ! tetrachlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H6Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RZFZBHKDGHISSH-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(cc1)-c1c(Cl)cc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34237 name: 2,4-diaminotoluene namespace: chebi_ontology def: "An aminotoluene that is para-toluidine with an additional amino group at position 2." [] subset: 3_STAR synonym: "4-methylbenzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC] xref: CAS:95-80-7 {source="KEGG COMPOUND"} xref: CAS:95-80-7 {source="ChemIDplus"} xref: KEGG:C14401 xref: Reaxys:2205839 {source="Reaxys"} is_a: CHEBI:22531 ! aminotoluene relationship: has_functional_parent CHEBI:37825 ! p-toluidine relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H10N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VOZKAJLKRJDJLL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.08440" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(N)cc1N" xsd:string [Term] id: CHEBI:34241 name: 2,4-xylenol namespace: chebi_ontology def: "A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4." [] subset: 3_STAR synonym: "1,3-dimethyl-4-hydroxybenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1-hydroxy-2,4-dimethylbenzene" RELATED [ChemIDplus] synonym: "2,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-DMP" RELATED [PPDB] synonym: "2-methyl-p-cresol" RELATED [ChEBI] synonym: "4,6-dimethylphenol" RELATED [ChemIDplus] synonym: "4-hydroxy-1,3-dimethylbenzene" RELATED [ChemIDplus] synonym: "4-hydroxy-m-xylene" RELATED [ChEBI] synonym: "asym-m-xylenol" RELATED [ChEBI] synonym: "gallex" RELATED [ChemIDplus] synonym: "m-xylenol" RELATED [ChemIDplus] xref: AGR:IND607288222 {source="Europe PMC"} xref: CAS:105-67-9 {source="NIST Chemistry WebBook"} xref: CAS:105-67-9 {source="ChemIDplus"} xref: Chemspider:13839123 xref: HMDB:HMDB0245456 xref: KEGG:C14582 xref: KNApSAcK:C00052596 xref: MetaCyc:CPD-18280 xref: PDBeChem:N0D xref: PMID:18602751 {source="Europe PMC"} xref: PMID:18949436 {source="Europe PMC"} xref: PMID:18962311 {source="Europe PMC"} xref: PMID:19430139 {source="Europe PMC"} xref: PMID:20441950 {source="Europe PMC"} xref: PMID:21056717 {source="Europe PMC"} xref: PMID:21290525 {source="Europe PMC"} xref: PMID:22113936 {source="Europe PMC"} xref: PMID:23736872 {source="Europe PMC"} xref: PMID:24892532 {source="Europe PMC"} xref: PMID:25641836 {source="Europe PMC"} xref: PMID:26567311 {source="Europe PMC"} xref: PMID:26961915 {source="Europe PMC"} xref: PMID:29276958 {source="Europe PMC"} xref: PMID:30483493 {source="Europe PMC"} xref: PMID:30922799 {source="Europe PMC"} xref: PMID:31445024 {source="Europe PMC"} xref: PMID:32772833 {source="Europe PMC"} xref: PMID:32841770 {source="Europe PMC"} xref: PMID:33120340 {source="Europe PMC"} xref: PMID:33268651 {source="Europe PMC"} xref: PMID:34214809 {source="Europe PMC"} xref: PMID:4387388 {source="Europe PMC"} xref: PMID:6778378 {source="Europe PMC"} xref: PMID:7067652 {source="Europe PMC"} xref: PMID:8281889 {source="Europe PMC"} xref: PPDB:1619 xref: Reaxys:636244 {source="Reaxys"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:87034 ! aromatic fungicide relationship: has_parent_hydride CHEBI:28488 ! m-xylene relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:48219 ! disinfectant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KUFFULVDNCHOFZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.167" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CC(C)=C(O)C=C1" xsd:string [Term] id: CHEBI:34246 name: 2,5-dichlorobiphenyl namespace: chebi_ontology def: "A dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 2,5-dichloro-" RELATED [NIST_Chemistry_WebBook] synonym: "2,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Dichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 9" RELATED [KEGG_COMPOUND] xref: CAS:34883-39-1 {source="NIST Chemistry WebBook"} xref: CAS:34883-39-1 {source="ChemIDplus"} xref: CAS:34883-39-1 {source="KEGG COMPOUND"} xref: KEGG:C14354 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:36718 ! dichlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KKQWHYGECTYFIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(Cl)c(c1)-c1ccccc1" xsd:string [Term] id: CHEBI:34247 name: 2,6-di-tert-butyl-4-methylphenol namespace: chebi_ontology def: "A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6." [] comment: LanguaL term definition: Food additive; technological purpose(s): antioxidant. subset: 3_STAR synonym: "1-hydroxy-4-methyl-2,6-di-tert-butylbenzene" RELATED [ChemIDplus] synonym: "2,6-bis(1,1-dimethylethyl)-4-methylphenol" RELATED [KEGG_COMPOUND] synonym: "2,6-di-t-butyl-4-methylphenol" RELATED [KEGG_COMPOUND] synonym: "2,6-di-t-butyl-p-cresol" RELATED [ChemIDplus] synonym: "2,6-di-tert-butyl-1-hydroxy-4-methylbenzene" RELATED [ChemIDplus] synonym: "2,6-di-tert-butyl-4-cresol" RELATED [ChemIDplus] synonym: "2,6-di-tert-butyl-4-hydroxytoluene" RELATED [ChemIDplus] synonym: "2,6-di-tert-butyl-4-methylhydroxybenzene" RELATED [ChemIDplus] synonym: "2,6-di-tert-butyl-4-methylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-di-tert-butyl-p-cresol" RELATED [KEGG_COMPOUND] synonym: "BHT" RELATED [KEGG_COMPOUND] synonym: "butylated hydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "butylhydroxytoluene" RELATED [KEGG_COMPOUND] synonym: "FEMA 2184" RELATED [HMDB] synonym: "o-di-tert-butyl-p-methylphenol" RELATED [ChemIDplus] xref: Beilstein:1911640 {source="Beilstein"} xref: CAS:128-37-0 {source="NIST Chemistry WebBook"} xref: CAS:128-37-0 {source="ChemIDplus"} xref: Chemspider:13835296 xref: Codex:\:321 xref: Europe:\:321 xref: FooDB:FDB011992 xref: HMDB:HMDB0033826 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3023 xref: KEGG:C14693 xref: KEGG:D02413 xref: LINCS:LSM-19020 xref: PMID:11837686 {source="Europe PMC"} xref: PMID:24612426 {source="Europe PMC"} xref: PMID:24617543 {source="Europe PMC"} xref: PMID:29864697 {source="Europe PMC"} xref: PMID:31029976 {source="Europe PMC"} xref: PMID:31780362 {source="Europe PMC"} xref: PMID:32304926 {source="Europe PMC"} xref: PMID:32322261 {source="Europe PMC"} xref: PMID:32387881 {source="Europe PMC"} xref: PMID:32397407 {source="Europe PMC"} xref: PMID:32963880 {source="Europe PMC"} xref: PMID:33039371 {source="Europe PMC"} xref: PMID:33091556 {source="Europe PMC"} xref: PMID:33519739 {source="Europe PMC"} xref: PMID:33792845 {source="Europe PMC"} xref: PMID:34013795 {source="Europe PMC"} xref: PMID:34041400 {source="Europe PMC"} xref: PMID:34443068 {source="Europe PMC"} xref: PMID:448040 {source="Europe PMC"} xref: Reaxys:1911640 {source="Reaxys"} xref: Wikipedia:Butylated_hydroxytoluene is_a: CHEBI:33853 ! phenols is_a: FOODON:03412972 ! food additive relationship: has_functional_parent CHEBI:15882 ! phenol relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:64047 ! food additive property_value: hasSynonym "butylated hydroxytoluene" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLZUEZXRPGMBCV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.35046" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "220.18272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" xsd:string property_value: IAO:0000118 "butylated hydroxytoluene (bht)" 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:34249 name: 2,6-dichlorobiphenyl namespace: chebi_ontology def: "A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 2 is replaced by a phenyl group." [] subset: 3_STAR synonym: "2,6-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-Dichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 10" RELATED [KEGG_COMPOUND] xref: CAS:33146-45-1 {source="KEGG COMPOUND"} xref: CAS:33146-45-1 {source="NIST Chemistry WebBook"} xref: CAS:33146-45-1 {source="ChemIDplus"} xref: KEGG:C14355 xref: PDBeChem:DC5 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:36718 ! dichlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IYZWUWBAFUBNCH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(Cl)c1-c1ccccc1" xsd:string [Term] id: CHEBI:34251 name: 2,6-dimethylnaphthalene namespace: chebi_ontology def: "A dimethylnaphthalene carrying methyl groups at positions 2 and 6." [] subset: 3_STAR synonym: "2,6-Dimethylnaphthalene" EXACT [KEGG_COMPOUND] synonym: "2,6-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-DMN" RELATED [Patent] xref: Beilstein:1903544 {source="Beilstein"} xref: CAS:581-42-0 {source="KEGG COMPOUND"} xref: CAS:581-42-0 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0059764 xref: KEGG:C14330 xref: Patent:EP1852409 xref: PMID:20526527 {source="Europe PMC"} xref: PMID:22324881 {source="Europe PMC"} xref: Reaxys:1903544 {source="Reaxys"} xref: Wikipedia:2\,6-Dimethylnaphthalene is_a: CHEBI:48853 ! dimethylnaphthalene 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 "C12H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YGYNBBAUIYTWBF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.22368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc2cc(C)ccc2c1" xsd:string [Term] id: CHEBI:34258 name: 2-Aminoanthraquinone namespace: chebi_ontology subset: 2_STAR synonym: "2-Aminoanthraquinone" EXACT [KEGG_COMPOUND] xref: CAS:117-79-3 {source="KEGG COMPOUND"} xref: KEGG:C14444 is_a: CHEBI:22580 ! anthraquinone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOGPDSATLSAZEK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.227" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc2C(=O)c3ccccc3C(=O)c2c1" xsd:string [Term] id: CHEBI:34283 name: oxybenzone namespace: chebi_ontology alt_id: CHEBI:569732 def: "A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively." [] subset: 3_STAR synonym: "(2-hydroxy-4-methoxyphenyl)(phenyl)methanone" EXACT IUPAC_NAME [IUPAC] synonym: "2-Benzoyl-5-methoxyphenol" RELATED [DrugBank] synonym: "2-Hydroxy-4-methoxybenzophenone" RELATED [KEGG_COMPOUND] synonym: "4-Methoxy-2-hydroxybenzophenone" RELATED [DrugBank] synonym: "Benzophenone-3" RELATED [ChemIDplus] synonym: "oxibenzona" RELATED INN [ChemIDplus] synonym: "oxybenzone" RELATED INN [ChemIDplus] synonym: "oxybenzonum" RELATED INN [ChemIDplus] xref: Beilstein:1913145 {source="Beilstein"} xref: CAS:131-57-7 {source="ChemIDplus"} xref: CAS:131-57-7 {source="NIST Chemistry WebBook"} xref: CAS:131-57-7 {source="KEGG COMPOUND"} xref: Drug_Central:3412 {source="DrugCentral"} xref: DrugBank:DB01428 xref: HMDB:HMDB0015497 xref: KEGG:C14285 xref: KEGG:D05309 xref: LINCS:LSM-3309 xref: Patent:US2773903 xref: Patent:US2861104 xref: Patent:US2861105 xref: Patent:US3073866 xref: PMID:11169173 {source="Europe PMC"} xref: PMID:22721600 {source="Europe PMC"} xref: PMID:26118430 {source="Europe PMC"} xref: PMID:26167727 {source="Europe PMC"} xref: PMID:26295590 {source="Europe PMC"} xref: PMID:26487337 {source="Europe PMC"} xref: PMID:26589946 {source="Europe PMC"} xref: PMID:26686077 {source="Europe PMC"} xref: PMID:26736174 {source="Europe PMC"} xref: PMID:27085067 {source="Europe PMC"} xref: PMID:27544106 {source="Europe PMC"} xref: PMID:27796700 {source="Europe PMC"} xref: PMID:28192168 {source="Europe PMC"} xref: Reaxys:1913145 {source="Reaxys"} xref: Wikipedia:Oxybenzone is_a: CHEBI:24677 ! hydroxybenzophenone is_a: CHEBI:25235 ! monomethoxybenzene relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:73335 ! ultraviolet filter 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 "C14H12O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXGLGDHPHMLXJC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.24330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.07864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(C(=O)c2ccccc2)c(O)c1" xsd:string [Term] id: CHEBI:34292 name: 1,3-benzothiazole-2-thiol namespace: chebi_ontology alt_id: CHEBI:282886 def: "1,3-Benzothiazole substituted at the 2-position with a sulfanyl group." [] subset: 3_STAR synonym: "1,3-Benzothiazol-2-yl hydrosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-benzothiazole-2-thiol" EXACT IUPAC_NAME [IUPAC] synonym: "2-Benzothiazolethiol" RELATED [ChemIDplus] synonym: "2-MBT" RELATED [ChemIDplus] synonym: "2-Mercaptobenzothiazole" RELATED [KEGG_COMPOUND] synonym: "2-sulfanyl-1,3-benzothiazole" RELATED [ChEBI] synonym: "Benzothiazole-2-thiol" RELATED [ChEMBL] synonym: "Benzothiazolethiol" RELATED [UM-BBD] synonym: "benzothiazolyl mercaptan" RELATED [ChEBI] synonym: "Captax" RELATED [KEGG_COMPOUND] synonym: "MBT" RELATED [UM-BBD] synonym: "Mercaptobenzothiazole" RELATED [ChemIDplus] xref: Beilstein:508810 {source="Beilstein"} xref: CAS:149-30-4 {source="NIST Chemistry WebBook"} xref: CAS:149-30-4 {source="KEGG COMPOUND"} xref: KEGG:C14437 xref: LINCS:LSM-18993 xref: PMID:18568896 {source="Europe PMC"} xref: PMID:18844695 {source="Europe PMC"} xref: PMID:19158128 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PMID:23063874 {source="Europe PMC"} xref: PMID:23178179 {source="Europe PMC"} xref: PMID:23340394 {source="Europe PMC"} xref: UM-BBD_compID:c1019 {source="UM-BBD"} is_a: CHEBI:37947 ! benzothiazoles is_a: CHEBI:82711 ! aryl thiol relationship: has_role CHEBI:25212 ! metabolite 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 "C7H5NS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NS2/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 "YXIWHUQXZSMYRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.25100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.98634" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Sc1nc2ccccc2s1" xsd:string [Term] id: CHEBI:34303 name: 2-sec-butylphenol namespace: chebi_ontology def: "A member of the class of phenols that is phenol carrying a butan-2-yl group at position 2." [] subset: 3_STAR synonym: "2-(1-Methylpropyl)phenol" RELATED [KEGG_COMPOUND] synonym: "2-(2-Butyl)phenol" RELATED [ChemIDplus] synonym: "2-(butan-2-yl)phenol" RELATED [ChEBI] synonym: "2-sec-Butylphenol" EXACT [KEGG_COMPOUND] synonym: "o-sec-Butylphenol" RELATED [ChemIDplus] xref: CAS:89-72-5 {source="NIST Chemistry WebBook"} xref: CAS:89-72-5 {source="ChemIDplus"} xref: CAS:89-72-5 {source="KEGG COMPOUND"} xref: KEGG:C14138 xref: PMID:19705287 {source="Europe PMC"} xref: PMID:22858690 {source="Europe PMC"} xref: PMID:24197220 {source="Europe PMC"} xref: Reaxys:1210026 {source="Reaxys"} 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 "C10H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGFPWHGISWUQOI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.21756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)c1ccccc1O" xsd:string [Term] id: CHEBI:34304 name: fenobucarb namespace: chebi_ontology def: "A carbamate ester obtained by the formal condensation of 2-sec-butylphenol with methylcarbamic acid." [] subset: 3_STAR synonym: "2-(1-methylpropyl)phenyl methylcarbamate" RELATED [IUPAC] synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "2-sec-Butylphenyl methylcarbamate" RELATED [ChemIDplus] synonym: "2-sec-Butylphenyl N-methylcarbamate" RELATED [KEGG_COMPOUND] synonym: "BPMC" RELATED [KEGG_COMPOUND] synonym: "Fenobucarb" EXACT [KEGG_COMPOUND] synonym: "Methylcarbamic acid o-sec-butylphenyl ester" RELATED [ChemIDplus] xref: Beilstein:2052332 {source="Beilstein"} xref: CAS:3766-81-2 {source="KEGG COMPOUND"} xref: CAS:3766-81-2 {source="NIST Chemistry WebBook"} xref: CAS:3766-81-2 {source="ChemIDplus"} xref: KEGG:C14425 xref: PMID:19089593 {source="Europe PMC"} xref: PMID:24553419 {source="Europe PMC"} xref: PMID:6510612 {source="Europe PMC"} xref: PPDB:1183 xref: Reaxys:2052332 {source="Reaxys"} xref: Wikipedia:Fenobucarb is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:34303 ! 2-sec-butylphenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C12H17NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIRFUJHNVNOBMY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.26892" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.12593" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)c1ccccc1OC(=O)NC" xsd:string [Term] id: CHEBI:34317 name: 3,3',4,4',5-pentachlorobiphenyl namespace: chebi_ontology def: "A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions." [] subset: 3_STAR synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "3,4,3',4',5'-Pentachlorobiphenyl" RELATED [ChemIDplus] synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" RELATED [ChemIDplus] synonym: "3,4,5,3',4'-Pentachlorobiphenyl" RELATED [ChemIDplus] synonym: "PCB 126" RELATED [KEGG_COMPOUND] xref: CAS:57465-28-8 {source="KEGG COMPOUND"} xref: CAS:57465-28-8 {source="NIST Chemistry WebBook"} xref: CAS:57465-28-8 {source="ChemIDplus"} xref: KEGG:C14573 is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:36721 ! pentachlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Cl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REHONNLQRWTIFF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.43160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.88339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI:34320 name: 3,3'-Dimethylbenzidine namespace: chebi_ontology subset: 2_STAR synonym: "3,3'-Dimethyl-4,4'-diaminobiphenyl" RELATED [KEGG_COMPOUND] synonym: "3,3'-Dimethylbenzidine" EXACT [KEGG_COMPOUND] synonym: "o-Tolidine" RELATED [KEGG_COMPOUND] xref: CAS:119-93-7 {source="KEGG COMPOUND"} xref: KEGG:C14443 is_a: CHEBI:22888 ! biphenyls property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H16N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NUIURNJTPRWVAP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.291" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.13135" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(ccc1N)-c1ccc(N)c(C)c1" xsd:string [Term] id: CHEBI:34326 name: 3,5-dichlorobiphenyl namespace: chebi_ontology def: "A dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group." [] subset: 3_STAR synonym: "3,5-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-Dichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 14" RELATED [KEGG_COMPOUND] xref: CAS:34883-41-5 {source="NIST Chemistry WebBook"} xref: CAS:34883-41-5 {source="ChemIDplus"} xref: CAS:34883-41-5 {source="KEGG COMPOUND"} xref: KEGG:C14356 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:36718 ! dichlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHZSDTDMQZPUKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc(Cl)cc(c1)-c1ccccc1" xsd:string [Term] id: CHEBI:34342 name: 3-methylcholanthrene namespace: chebi_ontology def: "A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position." [] subset: 3_STAR synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" RELATED [ChemIDplus] synonym: "20-MC" RELATED [ChemIDplus] synonym: "20-Methylcholanthrene" RELATED [NIST_Chemistry_WebBook] synonym: "20-Methylcholanthrene" RELATED [ChemIDplus] synonym: "3-MC" RELATED [ChemIDplus] synonym: "3-MCA" RELATED [ChemIDplus] synonym: "3-methyl-1,2-dihydrobenzo[j]aceanthrylene" RELATED [IUPAC] synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC] synonym: "3-Methylcholanthrene" EXACT [KEGG_COMPOUND] synonym: "MC" RELATED [ChemIDplus] synonym: "MCA" RELATED [ChemIDplus] synonym: "Methylcholanthrene" RELATED [ChemIDplus] xref: Beilstein:1913890 {source="Beilstein"} xref: CAS:56-49-5 {source="KEGG COMPOUND"} xref: CAS:56-49-5 {source="ChemIDplus"} xref: CAS:56-49-5 {source="NIST Chemistry WebBook"} xref: KEGG:C14470 xref: LINCS:LSM-5711 xref: PMID:11922910 {source="Europe PMC"} xref: PMID:16359657 {source="Europe PMC"} xref: PMID:24658119 {source="Europe PMC"} xref: PMID:26076008 {source="Europe PMC"} xref: PMID:7561049 {source="Europe PMC"} xref: Reaxys:1913890 {source="Reaxys"} xref: Wikipedia:Methylcholanthrene is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:72768 ! aryl hydrocarbon receptor agonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PPQNQXQZIWHJRB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.35174" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23" xsd:string [Term] id: CHEBI:3435 name: carrageenan namespace: chebi_ontology def: "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, \"carrageen moss\" (Irish moss)." [] comment: LanguaL term definition: Food additive; technological purpose(s): bulking agent, carrier, coating agent, emulsifier, gelling agent, glazing agent, humectant, stabilizer, thickener. subset: 3_STAR synonym: "Carrageenan" EXACT [] synonym: "carrageenan" EXACT [] synonym: "carrageenans" RELATED [] synonym: "carrageenin" RELATED [] synonym: "carragheanin" RELATED [] synonym: "carragheenan" RELATED [] synonym: "carraghenan" RELATED [] synonym: "carraghenans" RELATED [] xref: CAS:9000-07-1 xref: Codex:\:407 xref: Europe:\:407 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3062 xref: KEGG:C08818 xref: KEGG:D03411 is_a: CDNO:0000031 ! gum is_a: CHEBI:37944 ! polysaccharide sulfate is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "carrageenan" 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:34364 name: 4,4'-dichlorobiphenyl namespace: chebi_ontology def: "A dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively." [] subset: 3_STAR synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "p,p'-Dichlorobiphenyl" RELATED [ChemIDplus] synonym: "p,p-DCBP" RELATED [NIST_Chemistry_WebBook] synonym: "p,p-Dcbp" RELATED [ChEBI] synonym: "PCB 15" RELATED [KEGG_COMPOUND] xref: CAS:2050-68-2 {source="ChemIDplus"} xref: CAS:2050-68-2 {source="NIST Chemistry WebBook"} xref: CAS:2050-68-2 {source="KEGG COMPOUND"} xref: KEGG:C14248 xref: PMID:22755535 {source="Europe PMC"} xref: PMID:24369744 {source="Europe PMC"} xref: Reaxys:2044700 {source="Reaxys"} is_a: CHEBI:36718 ! dichlorobiphenyl is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YTBRNEUEFCNVHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(cc1)-c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:34399 name: 4-Chloronitrobenzene namespace: chebi_ontology subset: 2_STAR synonym: "1-Chloro-4-nitrobenzene" RELATED [KEGG_COMPOUND] synonym: "4-Chloronitrobenzene" EXACT [KEGG_COMPOUND] xref: CAS:100-00-5 {source="KEGG COMPOUND"} xref: KEGG:C14456 is_a: 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 "C6H4ClNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZGCEKJOLUNIFY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "157.555" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.99306" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:34432 name: 4-octylphenol namespace: chebi_ontology def: "A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group." [] subset: 3_STAR synonym: "1-(p-hydroxyphenyl)octane" RELATED [ChemIDplus] synonym: "4-n-octylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-octylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "p-octylphenol" RELATED [KEGG_COMPOUND] xref: CAS:1806-26-4 {source="ChemIDplus"} xref: CAS:1806-26-4 {source="NIST Chemistry WebBook"} xref: CAS:1806-26-4 {source="KEGG COMPOUND"} xref: KEGG:C14132 xref: PMID:20980040 {source="Europe PMC"} xref: PMID:22435736 {source="Europe PMC"} xref: PMID:23435201 {source="Europe PMC"} xref: PMID:23520882 {source="Europe PMC"} xref: PMID:23562958 {source="Europe PMC"} xref: PMID:23714150 {source="Europe PMC"} xref: PMID:23818073 {source="Europe PMC"} xref: PMID:23877625 {source="Europe PMC"} xref: PMID:24209326 {source="Europe PMC"} xref: Reaxys:2046736 {source="Reaxys"} is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35195 ! surfactant relationship: has_role CHEBI:76988 ! xenoestrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTDQQZYCCIDJRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.32390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.16707" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCc1ccc(O)cc1" xsd:string [Term] id: CHEBI:34440 name: 4-nonylphenol namespace: chebi_ontology def: "A member of the class of phenols that is phenol which is para-substituted with a nonyl group." [] subset: 3_STAR synonym: "4-n-Nonylphenol" RELATED [KEGG_COMPOUND] synonym: "4-Nonylphenol" EXACT [KEGG_COMPOUND] synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "p-n-Nonylphenol" RELATED [ChemIDplus] synonym: "p-Nonylphenol" RELATED [KEGG_COMPOUND] synonym: "para Nonyl phenol" RELATED [NIST_Chemistry_WebBook] xref: CAS:104-40-5 {source="ChemIDplus"} xref: CAS:104-40-5 {source="NIST Chemistry WebBook"} xref: CAS:104-40-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0038982 xref: KEGG:C14550 xref: LINCS:LSM-19987 xref: PMID:18506497 {source="Europe PMC"} xref: PMID:21823570 {source="Europe PMC"} xref: PMID:22133150 {source="Europe PMC"} xref: PMID:24805085 {source="Europe PMC"} xref: PPDB:1543 xref: Reaxys:2047450 {source="Reaxys"} is_a: CHEBI:33853 ! phenols 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 "C15H24O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IGFHQQFPSIBGKE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.35046" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "220.18272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCc1ccc(O)cc1" xsd:string [Term] id: CHEBI:34520 name: acephate namespace: chebi_ontology def: "A phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group." [] subset: 3_STAR synonym: "Acephate" EXACT [KEGG_COMPOUND] synonym: "Acetamidophos" RELATED [ChemIDplus] synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" RELATED [ChemIDplus] synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" RELATED [ChemIDplus] synonym: "O,S-dimethyl acetylamidothiophosphate" RELATED [IUPAC] synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,S-Dimethylacetylphosphoroamidothioate" RELATED [KEGG_COMPOUND] xref: Beilstein:1936365 {source="Beilstein"} xref: CAS:30560-19-1 {source="ChemIDplus"} xref: CAS:30560-19-1 {source="NIST Chemistry WebBook"} xref: CAS:30560-19-1 {source="KEGG COMPOUND"} xref: KEGG:C14426 xref: Patent:CN102989760 xref: Patent:CN102993230 xref: PMID:16526463 {source="Europe PMC"} xref: PMID:24001830 {source="Europe PMC"} xref: PMID:24138465 {source="Europe PMC"} xref: PPDB:9 xref: Reaxys:1936365 {source="Reaxys"} xref: Wikipedia:Acephate is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:37716 ! mixed diacylamine relationship: has_functional_parent CHEBI:38721 ! methamidophos relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10NO3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YASYVMFAVPKPKE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "183.16690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.01190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(NC(C)=O)SC" xsd:string [Term] id: CHEBI:34556 name: bendiocarb namespace: chebi_ontology subset: 3_STAR synonym: "2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate" RELATED [KEGG_COMPOUND] synonym: "2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" RELATED [ChEBI] synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "Bendiocarb" EXACT [KEGG_COMPOUND] xref: Beilstein:1315404 {source="Beilstein"} xref: CAS:22781-23-3 {source="KEGG COMPOUND"} xref: CAS:22781-23-3 {source="ChemIDplus"} xref: KEGG:C14433 xref: PPDB:61 xref: VSDB:61 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38298 ! benzodioxoles relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H13NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XEGGRYVFLWGFHI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.22526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.08446" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cccc2OC(C)(C)Oc12" xsd:string [Term] id: CHEBI:34572 name: allethrin namespace: chebi_ontology subset: 3_STAR synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate" RELATED [ChemIDplus] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC] synonym: "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" RELATED [NIST_Chemistry_WebBook] synonym: "Allethrin" EXACT [KEGG_COMPOUND] synonym: "Bioallethrin" RELATED [KEGG_COMPOUND] synonym: "Pynamin" RELATED [KEGG_COMPOUND] xref: Beilstein:2294836 {source="Beilstein"} xref: CAS:584-79-2 {source="ChemIDplus"} xref: CAS:584-79-2 {source="NIST Chemistry WebBook"} xref: CAS:584-79-2 {source="KEGG COMPOUND"} xref: KEGG:C14337 xref: KEGG:D07530 xref: PPDB:22 xref: VSDB:22 is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCVAOQKBXKSDMS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.40794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.18819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" xsd:string [Term] id: CHEBI:34573 name: Bis(2-chloroethyl)ether namespace: chebi_ontology subset: 2_STAR synonym: "1,5-Dichloro-3-oxapentane" RELATED [KEGG_COMPOUND] synonym: "2,2'-Dichlorethyl ether" RELATED [KEGG_COMPOUND] synonym: "Bis(2-chloroethyl)ether" EXACT [KEGG_COMPOUND] xref: CAS:111-44-4 {source="KEGG COMPOUND"} xref: KEGG:C14688 xref: PPDB:2714 is_a: CHEBI:25698 ! ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8Cl2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNSMNVMLTJELDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.99522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCOCCCl" xsd:string [Term] id: CHEBI:34591 name: bromodichloromethane namespace: chebi_ontology def: "A halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water." [] subset: 3_STAR synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC] synonym: "Bromodichloromethane" EXACT [KEGG_COMPOUND] synonym: "CHBrCl2" RELATED [IUPAC] synonym: "dichlorobromomethane" RELATED [NIST_Chemistry_WebBook] synonym: "dichloromonobromomethane" RELATED [NIST_Chemistry_WebBook] synonym: "monobromodichloromethane" RELATED [ChemIDplus] xref: Beilstein:1697005 {source="ChemIDplus"} xref: CAS:75-27-4 {source="ChemIDplus"} xref: CAS:75-27-4 {source="NIST Chemistry WebBook"} xref: CAS:75-27-4 {source="KEGG COMPOUND"} xref: Gmelin:25941 {source="Gmelin"} xref: KEGG:C14708 xref: PMID:23446885 {source="Europe PMC"} xref: PMID:24001804 {source="Europe PMC"} xref: PMID:24647036 {source="Europe PMC"} xref: Reaxys:1697005 {source="Reaxys"} xref: Wikipedia:Bromodichloromethane is_a: CHEBI:39279 ! halomethane relationship: has_role CHEBI:33893 ! reagent 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 "CHBrCl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHBrCl2/c2-1(3)4/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FMWLUWPQPKEARP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "163.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "161.86387" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)(Cl)Br" xsd:string [Term] id: CHEBI:34608 name: captan namespace: chebi_ontology def: "A dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops." [] subset: 3_STAR synonym: "1,2,3,6-tetrahydro-N-(trichloromethylthio)phthalimide" RELATED [ChemIDplus] synonym: "2-[(trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "3a,4,7,7a-Tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione" RELATED [ChemIDplus] synonym: "3a,4,7,7a-tetrahydro-N-(trichloromethanesulphenyl)phthalimide" RELATED [ChemIDplus] synonym: "Amercide" RELATED BRAND_NAME [ChemIDplus] synonym: "Bangton" RELATED BRAND_NAME [ChemIDplus] synonym: "Captab" RELATED BRAND_NAME [ChemIDplus] synonym: "Captadin" RELATED BRAND_NAME [ChemIDplus] synonym: "Captaf" RELATED BRAND_NAME [ChemIDplus] synonym: "captane" RELATED [ChemIDplus] synonym: "Captanex" RELATED BRAND_NAME [ChemIDplus] synonym: "Captex" RELATED BRAND_NAME [ChemIDplus] synonym: "ENT 26,538" RELATED [ChemIDplus] synonym: "Hexacap" RELATED BRAND_NAME [ChemIDplus] synonym: "Kaptan" RELATED BRAND_NAME [ChemIDplus] synonym: "Malipur" RELATED BRAND_NAME [ChemIDplus] synonym: "Merpan" RELATED BRAND_NAME [ChemIDplus] synonym: "N-(trichloromethylmercapto)-Delta(4)-tetrahydrophthalimide" RELATED [ChemIDplus] synonym: "N-[(trichloromethyl)thio]tetrahydrophthalimide" RELATED [ChemIDplus] synonym: "N-trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide" RELATED [ChemIDplus] synonym: "N-trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide" RELATED [ChemIDplus] synonym: "N-trichloromethylthiocyclohex-4-ene-1,2-dicarboximide" RELATED [ChemIDplus] synonym: "Neracid" RELATED BRAND_NAME [ChemIDplus] synonym: "Orthocide" RELATED BRAND_NAME [ChemIDplus] synonym: "Osocide" RELATED BRAND_NAME [ChemIDplus] synonym: "SR 406" RELATED [ChemIDplus] synonym: "SR406" RELATED [ChemIDplus] synonym: "Vanicide" RELATED BRAND_NAME [ChemIDplus] synonym: "Venturin" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Vondcaptan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Zenecal" RELATED BRAND_NAME [NIST_Chemistry_WebBook] xref: CAS:133-06-2 {source="KEGG COMPOUND"} xref: CAS:133-06-2 {source="ChemIDplus"} xref: CAS:133-06-2 {source="NIST Chemistry WebBook"} xref: KEGG:C14438 xref: Patent:US2553771 xref: Patent:US2653155 xref: Patent:US2713058 xref: Pesticides:captan {source="Alan Wood's Pesticides"} xref: PMID:20433167 {source="Europe PMC"} xref: PMID:20569196 {source="Europe PMC"} xref: PMID:21121628 {source="Europe PMC"} xref: PMID:21381057 {source="Europe PMC"} xref: PMID:21381058 {source="Europe PMC"} xref: PMID:23692481 {source="Europe PMC"} xref: PMID:23742211 {source="Europe PMC"} xref: PMID:6578186 {source="Europe PMC"} xref: PMID:9530801 {source="Europe PMC"} xref: PPDB:114 xref: Wikipedia:Captan is_a: CHEBI:24897 ! isoindoles is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:87198 ! phthalimide fungicide 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 "C9H8Cl3NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LDVVMCZRFWMZSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.58900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.93413" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O" xsd:string [Term] id: CHEBI:34611 name: carbofuran namespace: chebi_ontology subset: 3_STAR synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" RELATED [KEGG_COMPOUND] synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" RELATED [ChemIDplus] synonym: "Carbofuran" EXACT [KEGG_COMPOUND] synonym: "carbofuran" EXACT [UniProt] synonym: "Furadan" RELATED [ChemIDplus] xref: Beilstein:1428746 {source="Beilstein"} xref: Beilstein:8312603 {source="Beilstein"} xref: CAS:1563-66-2 {source="KEGG COMPOUND"} xref: CAS:1563-66-2 {source="NIST Chemistry WebBook"} xref: CAS:1563-66-2 {source="ChemIDplus"} xref: KEGG:C14291 xref: LINCS:LSM-3186 xref: PPDB:118 is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:38830 ! 1-benzofurans relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H15NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUEPRVBVGDRKAG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.25244" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.10519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cccc2CC(C)(C)Oc12" xsd:string [Term] id: CHEBI:34620 name: quinomethionate namespace: chebi_ontology def: "A dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU." [] subset: 3_STAR synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" RELATED [NIST_Chemistry_WebBook] synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" RELATED [KEGG_COMPOUND] synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Chinomethionat" RELATED [KEGG_COMPOUND] synonym: "chinomethionate" RELATED [NIST_Chemistry_WebBook] synonym: "Morestan" RELATED BRAND_NAME [ChEBI] synonym: "oxythioquinox" RELATED [ChemIDplus] synonym: "Quinomethionate" EXACT [KEGG_COMPOUND] synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" RELATED [ChemIDplus] xref: AGR:IND84001481 {source="Europe PMC"} xref: AGR:IND84001482 {source="Europe PMC"} xref: Beilstein:526833 {source="Beilstein"} xref: CAS:2439-01-2 {source="NIST Chemistry WebBook"} xref: CAS:2439-01-2 {source="ChemIDplus"} xref: CAS:2439-01-2 {source="KEGG COMPOUND"} xref: KEGG:C14514 xref: Pesticides:chinomethionat {source="Alan Wood's Pesticides"} xref: PMID:1009998 {source="Europe PMC"} xref: PMID:14505671 {source="Europe PMC"} xref: PMID:6658821 {source="Europe PMC"} xref: PPDB:127 xref: Reaxys:526833 {source="Reaxys"} is_a: CHEBI:38819 ! quinoxaline antifungal agent is_a: CHEBI:38820 ! quinoxaline acaricide is_a: CHEBI:38919 ! dithioloquinoxaline 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 "C10H6N2OS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBQQHUGEACOBDN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.29952" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.99216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc2nc3sc(=O)sc3nc2c1" xsd:string [Term] id: CHEBI:34623 name: chlordane namespace: chebi_ontology subset: 3_STAR synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" RELATED [KEGG_COMPOUND] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" RELATED [ChemIDplus] synonym: "1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene" RELATED [ChemIDplus] synonym: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC] synonym: "Chlordane" EXACT [KEGG_COMPOUND] synonym: "Chlorindan" RELATED [ChemIDplus] xref: Beilstein:1915474 {source="Beilstein"} xref: CAS:57-74-9 {source="ChemIDplus"} xref: CAS:57-74-9 {source="KEGG COMPOUND"} xref: CAS:57-74-9 {source="NIST Chemistry WebBook"} xref: KEGG:C14176 xref: PPDB:134 is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide relationship: has_parent_hydride CHEBI:37910 ! indene relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist 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 "C10H6Cl8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BIWJNBZANLAXMG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.77624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "405.79777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:34624 name: Chloroacetyl chloride namespace: chebi_ontology subset: 2_STAR synonym: "Chloroacetyl chloride" EXACT [KEGG_COMPOUND] xref: CAS:79-04-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0060452 xref: KEGG:C14859 is_a: CHEBI:37579 ! acyl halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VGCXGMAHQTYDJK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.943" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.94827" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC(Cl)=O" xsd:string [Term] id: CHEBI:34626 name: Chlorobenzilate namespace: chebi_ontology subset: 2_STAR synonym: "Chlorobenzilate" EXACT [KEGG_COMPOUND] synonym: "Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate" RELATED [KEGG_COMPOUND] synonym: "Ethyl-4,4'-dichlorobenzilate" RELATED [KEGG_COMPOUND] xref: CAS:510-15-6 {source="KEGG COMPOUND"} xref: KEGG:C14574 xref: PPDB:144 is_a: CHEBI:51614 ! diarylmethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RAPBNVDSDCTNRC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "325.187" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.03200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:34631 name: chlorpyrifos namespace: chebi_ontology def: "An organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group." [] subset: 3_STAR synonym: "Bolton" RELATED BRAND_NAME [ChEBI] synonym: "Brodan" RELATED BRAND_NAME [ChemIDplus] synonym: "Chlorpyrifos" EXACT [KEGG_COMPOUND] synonym: "chlorpyrifos" EXACT [UniProt] synonym: "chlorpyrifos ethyl" RELATED [ChemIDplus] synonym: "Chlorpyrifos-ethyl" RELATED [ChemIDplus] synonym: "Chlorpyriphos" RELATED [KEGG_COMPOUND] synonym: "Cobalt" RELATED BRAND_NAME [ChEBI] synonym: "Detmol" RELATED BRAND_NAME [ChemIDplus] synonym: "Dowco 179" RELATED BRAND_NAME [ChEBI] synonym: "Dursban" RELATED BRAND_NAME [ChemIDplus] synonym: "Empire" RELATED BRAND_NAME [ChEBI] synonym: "Equity" RELATED BRAND_NAME [ChEBI] synonym: "Eradex" RELATED BRAND_NAME [ChEBI] synonym: "Lentrek" RELATED BRAND_NAME [ChemIDplus] synonym: "Lock-On" RELATED BRAND_NAME [ChemIDplus] synonym: "Lorsban" RELATED BRAND_NAME [ChemIDplus] synonym: "m-Chlorpyrifos" RELATED [NIST_Chemistry_WebBook] synonym: "Nufos" RELATED BRAND_NAME [ChEBI] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC] synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus] synonym: "Piridane" RELATED BRAND_NAME [ChemIDplus] synonym: "Stipend" RELATED BRAND_NAME [ChemIDplus] synonym: "Tricel" RELATED BRAND_NAME [ChEBI] synonym: "Trichlorpyrphos" RELATED [ChemIDplus] synonym: "Warhawk" RELATED BRAND_NAME [ChEBI] xref: Beilstein:1545756 {source="Beilstein"} xref: CAS:2921-88-2 {source="KEGG COMPOUND"} xref: CAS:2921-88-2 {source="ChemIDplus"} xref: CAS:2921-88-2 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0041856 xref: KEGG:C14322 xref: KEGG:D07688 xref: Pesticides:chlorpyrifos {source="Alan Wood's Pesticides"} xref: PMID:11882345 {source="Europe PMC"} xref: PMID:18166376 {source="Europe PMC"} xref: PMID:31152760 {source="Europe PMC"} xref: PPDB:154 xref: Reaxys:1545756 {source="Reaxys"} xref: Wikipedia:Chlorpyrifos is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:39173 ! chloropyridine relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C9H11Cl3NO3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SBPBAQFWLVIOKP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "350.58644" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "348.92628" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34632 name: chlorpyrifos-methyl namespace: chebi_ontology def: "An organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group." [] subset: 3_STAR synonym: "Chloropyriphos-methyl" RELATED [KEGG_COMPOUND] synonym: "Chlorpyrifos O,O-dimethyl analog" RELATED [ChemIDplus] synonym: "Chlorpyrifos-methyl" EXACT [KEGG_COMPOUND] synonym: "Methyl chlorpyrifos" RELATED [ChemIDplus] synonym: "Methyl chlorpyriphos" RELATED [ChemIDplus] synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" RELATED [IUPAC] synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" RELATED [ChemIDplus] synonym: "Trichlormethylfos" RELATED [ChemIDplus] xref: Beilstein:1541078 {source="Beilstein"} xref: CAS:5598-13-0 {source="ChemIDplus"} xref: CAS:5598-13-0 {source="NIST Chemistry WebBook"} xref: CAS:5598-13-0 {source="KEGG COMPOUND"} xref: KEGG:C14520 xref: Pesticides:chlorpyrifos-methyl {source="Alan Wood's Pesticides"} xref: PPDB:155 xref: Reaxys:1541078 {source="Reaxys"} is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:39173 ! chloropyridine relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C7H7Cl3NO3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRBKVYFZANMGRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "322.53328" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.89498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" xsd:string [Term] id: CHEBI:34656 name: cumene namespace: chebi_ontology def: "An alkylbenzene that is benzene carrying an isopropyl group." [] subset: 3_STAR synonym: "(1-Methylethyl)benzene" RELATED [ChemIDplus] synonym: "(propan-2-yl)benzene" EXACT IUPAC_NAME [IUPAC] synonym: "2-Phenylpropane" RELATED [ChemIDplus] synonym: "Cumene" EXACT [KEGG_COMPOUND] synonym: "Isopropylbenzene" RELATED [KEGG_COMPOUND] xref: Beilstein:1236613 {source="Beilstein"} xref: CAS:98-82-8 {source="ChemIDplus"} xref: CAS:98-82-8 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034029 xref: KEGG:C14396 xref: MetaCyc:CPD0-2360 xref: Patent:KR20140001929 xref: PMID:19340095 {source="Europe PMC"} xref: PMID:24441387 {source="Europe PMC"} xref: Reaxys:1236613 {source="Reaxys"} xref: Wikipedia:Cumene 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 "C9H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWGFKTVRMDUZSP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.19158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1ccccc1" xsd:string [Term] id: CHEBI:34666 name: decachlorobiphenyl namespace: chebi_ontology def: "A polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines." [] subset: 3_STAR synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" RELATED [NIST_Chemistry_WebBook] synonym: "decachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "Decachlorobiphenyl" EXACT [KEGG_COMPOUND] synonym: "PCB 209" RELATED [ChemIDplus] synonym: "PCB 209" RELATED [KEGG_COMPOUND] synonym: "perchlorobiphenyl" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2065289 {source="Beilstein"} xref: CAS:2051-24-3 {source="KEGG COMPOUND"} xref: CAS:2051-24-3 {source="NIST Chemistry WebBook"} xref: CAS:2051-24-3 {source="ChemIDplus"} xref: Gmelin:1481615 {source="Gmelin"} xref: KEGG:C14368 is_a: CHEBI:53156 ! polychlorobiphenyl is_a: CHEBI:83390 ! pentachlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12Cl10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONXPZLFXDMAPRO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "498.65540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "493.68853" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34682 name: diazinon namespace: chebi_ontology def: "A member of the class of pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4." [] subset: 3_STAR synonym: "Diazinon" EXACT [KEGG_COMPOUND] synonym: "Dimpylate" RELATED [NIST_Chemistry_WebBook] synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" RELATED [ChemIDplus] synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" RELATED [ChemIDplus] synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" RELATED [IUPAC] synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" RELATED [ChemIDplus] xref: Beilstein:273790 {source="Beilstein"} xref: CAS:333-41-5 {source="KEGG COMPOUND"} xref: CAS:333-41-5 {source="NIST Chemistry WebBook"} xref: CAS:333-41-5 {source="ChemIDplus"} xref: HMDB:HMDB0032943 xref: KEGG:C14324 xref: KEGG:D07856 xref: MetaCyc:CPD-8965 xref: Pesticides:diazinon {source="Alan Wood's Pesticides"} xref: PMID:14536034 {source="Europe PMC"} xref: PMID:18819606 {source="Europe PMC"} xref: PPDB:212 xref: Reaxys:273790 {source="Reaxys"} xref: VSDB:212 xref: Wikipedia:Diazinon is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:39447 ! pyrimidines relationship: has_functional_parent CHEBI:38629 ! 2-isopropyl-6-methylpyrimidin-4-ol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C12H21N2O3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FHIVAFMUCKRCQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.34658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.10105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" xsd:string [Term] id: CHEBI:34687 name: dibutyl phthalate namespace: chebi_ontology alt_id: CHEBI:535597 def: "A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans." [] subset: 3_STAR synonym: "1,2-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus] synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [ChemIDplus] synonym: "Benzene-o-dicarboxylic acid di-n-butyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Benzenedicarboxylic acid dibutyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Butyl phthalate" RELATED [ChemIDplus] synonym: "DBP" RELATED [ChEBI] synonym: "Di-n-butyl phthalate" RELATED [KEGG_COMPOUND] synonym: "Dibutyl 1,2-benzenedicarboxylate" RELATED [KEGG_COMPOUND] synonym: "dibutyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Dibutyl o-phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "Dibutyl phthalate" EXACT [KEGG_COMPOUND] synonym: "Dibutyl-o-phthalate" RELATED [ChemIDplus] synonym: "n-Butyl phthalate" RELATED [ChemIDplus] synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [ChemIDplus] synonym: "o-Benzenedicarboxylic acid dibutyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Phthalic acid di-n-butyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Phthalic acid dibutyl ester" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1914064 {source="Beilstein"} xref: CAS:84-74-2 {source="KEGG COMPOUND"} xref: CAS:84-74-2 {source="NIST Chemistry WebBook"} xref: CAS:84-74-2 {source="ChemIDplus"} xref: Drug_Central:4414 {source="DrugCentral"} xref: Gmelin:262569 {source="Gmelin"} xref: HMDB:HMDB0033244 xref: KEGG:C14214 xref: PMID:11133400 {source="Europe PMC"} xref: PMID:16232742 {source="Europe PMC"} xref: PMID:19840837 {source="Europe PMC"} xref: PMID:24213843 {source="Europe PMC"} xref: PMID:24468924 {source="Europe PMC"} xref: PMID:24616073 {source="Europe PMC"} xref: PMID:26730679 {source="Europe PMC"} xref: PMID:27655612 {source="Europe PMC"} xref: PMID:28102498 {source="Europe PMC"} xref: PMID:28363850 {source="Europe PMC"} xref: PMID:28486587 {source="Europe PMC"} xref: PMID:28566680 {source="Europe PMC"} xref: PMID:28580302 {source="Europe PMC"} xref: PMID:28753974 {source="Europe PMC"} xref: PMID:28822891 {source="Europe PMC"} xref: PMID:28823096 {source="Europe PMC"} xref: PPDB:2924 xref: Reaxys:1914064 {source="Reaxys"} xref: Wikipedia:Dibutyl_phthalate is_a: CHEBI:35484 ! phthalate ester is_a: CHEBI:51307 ! diester relationship: has_functional_parent CHEBI:28885 ! butan-1-ol relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:67239 ! EC 3.2.1.20 (alpha-glucosidase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant 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 "C16H22O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DOIRQSBPFJWKBE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.34350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.15181" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOC(=O)c1ccccc1C(=O)OCCCC" xsd:string [Term] id: CHEBI:34690 name: dichlorvos namespace: chebi_ontology def: "An alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate." [] subset: 3_STAR synonym: "2,2-Dichloroethenyl dimethyl phosphate" RELATED [KEGG_COMPOUND] synonym: "2,2-dichloroethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "DDVP" RELATED [ChemIDplus] synonym: "DDVP" RELATED [KEGG_COMPOUND] synonym: "Dichlorvos" EXACT [KEGG_COMPOUND] synonym: "Dimethyl 2,2-dichlorovinyl phosphate" RELATED [ChemIDplus] synonym: "Dimethyl-2,2-dichlorovinyl phosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphoric acid, 2,2-dichloroethenyl dimethyl ester" RELATED [ChemIDplus] synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" RELATED [ChemIDplus] xref: Beilstein:1709141 {source="Beilstein"} xref: CAS:62-73-7 {source="ChemIDplus"} xref: CAS:62-73-7 {source="NIST Chemistry WebBook"} xref: CAS:62-73-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033956 xref: KEGG:C14430 xref: KEGG:D03791 xref: MetaCyc:CPD-10185 xref: PMID:24021659 {source="Europe PMC"} xref: PMID:24231740 {source="Europe PMC"} xref: PMID:24374570 {source="Europe PMC"} xref: PPDB:220 xref: Reaxys:1709141 {source="Reaxys"} xref: Wikipedia:Dichlorvos is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37494 ! alkenyl phosphate is_a: CHEBI:38657 ! organochlorine acaricide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7Cl2O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OEBRKCOSUFCWJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "220.97514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.94590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(OC)OC=C(Cl)Cl" xsd:string [Term] id: CHEBI:34692 name: dicofol namespace: chebi_ontology def: "A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group." [] subset: 3_STAR synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus] synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" RELATED [ChemIDplus] synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" RELATED [ChemIDplus] synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" RELATED [NIST_Chemistry_WebBook] synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" RELATED [NIST_Chemistry_WebBook] synonym: "Acarin" RELATED [ChemIDplus] synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" RELATED [ChemIDplus] synonym: "Dicofol" EXACT [KEGG_COMPOUND] synonym: "DTMC" RELATED [NIST_Chemistry_WebBook] synonym: "Kelthane" RELATED [KEGG_COMPOUND] synonym: "Mitigan" RELATED [ChemIDplus] synonym: "p,p-dicofol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1886299 {source="ChemIDplus"} xref: CAS:115-32-2 {source="ChemIDplus"} xref: CAS:115-32-2 {source="NIST Chemistry WebBook"} xref: CAS:115-32-2 {source="KEGG COMPOUND"} xref: KEGG:C14301 xref: PPDB:223 is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:16130 ! DDT property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H9Cl5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UOAMTSKGCBMZTC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "370.48416" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "367.90960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:34695 name: Dicyclopentadiene namespace: chebi_ontology subset: 2_STAR synonym: "Dicyclopentadiene" EXACT [KEGG_COMPOUND] xref: CAS:77-73-6 {source="KEGG COMPOUND"} xref: KEGG:C14411 xref: PPDB:225 is_a: CHEBI:33642 ! cyclic olefin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HECLRDQVFMWTQS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=CC2C3CC(C=C3)C12" xsd:string [Term] id: CHEBI:34696 name: dieldrin namespace: chebi_ontology def: "An organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin." [] subset: 3_STAR synonym: "(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene" RELATED [ChEBI] synonym: "(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene" RELATED [ChemIDplus] synonym: "1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-" RELATED [NIST_Chemistry_WebBook] synonym: "Dieldrin" EXACT [KEGG_COMPOUND] synonym: "HEOD" RELATED [ChEBI] synonym: "rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene" EXACT IUPAC_NAME [IUPAC] xref: CAS:60-57-1 {source="ChemIDplus"} xref: CAS:60-57-1 {source="NIST Chemistry WebBook"} xref: CAS:60-57-1 {source="KEGG COMPOUND"} xref: KEGG:C13718 xref: Pesticides:dieldrin {source="Alan Wood's Pesticides"} xref: PMID:17848404 {source="Europe PMC"} xref: PMID:17999924 {source="Europe PMC"} xref: PMID:18497062 {source="Europe PMC"} xref: PMID:20602524 {source="Europe PMC"} xref: PMID:21724225 {source="Europe PMC"} xref: PMID:22281775 {source="Europe PMC"} xref: PMID:23001942 {source="Europe PMC"} xref: PMID:23726008 {source="Europe PMC"} xref: PMID:23763672 {source="Europe PMC"} xref: PMID:8597127 {source="Europe PMC"} xref: PPDB:226 xref: Reaxys:91396 {source="Reaxys"} xref: Wikipedia:Dieldrin is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:2564 ! aldrin relationship: has_role CHEBI:35703 ! xenobiotic 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 "C12H8Cl6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFBKLUNHFCTMDC-PICURKEMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "380.90752" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "377.87063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:34698 name: diethyl phthalate namespace: chebi_ontology def: "The diethyl ester of benzene-1,2-dicarboxylic acid." [] subset: 3_STAR synonym: "1,2-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus] synonym: "1,2-Diethyl phthalate" RELATED [NIST_Chemistry_WebBook] synonym: "DEP" RELATED [ChEBI] synonym: "Diethyl 1,2-benzenedicarboxylate" RELATED [KEGG_COMPOUND] synonym: "diethyl benzene-1,2-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "diethyl benzene-1,2-dicarboxylate" RELATED [ChEBI] synonym: "Diethyl o-phthalate" RELATED [ChemIDplus] synonym: "Diethyl phthalate" EXACT [KEGG_COMPOUND] synonym: "Ethyl phthalate" RELATED [ChemIDplus] synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "o-Benzenedicarboxylic acid diethyl ester" RELATED [ChemIDplus] synonym: "o-Bis(ethoxycarbonyl)benzene" RELATED [ChemIDplus] synonym: "Phthalic acid diethyl ester" RELATED [ChemIDplus] synonym: "Phthalsaeurediaethylester" RELATED [ChemIDplus] xref: Beilstein:1912500 {source="Beilstein"} xref: CAS:84-66-2 {source="ChemIDplus"} xref: CAS:84-66-2 {source="KEGG COMPOUND"} xref: CAS:84-66-2 {source="NIST Chemistry WebBook"} xref: Gmelin:261704 {source="Gmelin"} xref: KEGG:C14175 xref: KEGG:D03804 xref: PMID:16784196 {source="Europe PMC"} xref: PMID:19840837 {source="Europe PMC"} xref: PMID:23880707 {source="Europe PMC"} xref: PMID:24418706 {source="Europe PMC"} xref: PMID:26004250 {source="Europe PMC"} xref: PMID:26730679 {source="Europe PMC"} xref: PMID:27639077 {source="Europe PMC"} xref: PMID:28577407 {source="Europe PMC"} xref: PMID:28580013 {source="Europe PMC"} xref: Reaxys:1912500 {source="Reaxys"} xref: Wikipedia:Diethyl_phthalate is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:35484 ! phthalate ester is_a: CHEBI:51307 ! diester relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin 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 "C12H14O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FLKPEMZONWLCSK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.23716" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.08921" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)c1ccccc1C(=O)OCC" xsd:string [Term] id: CHEBI:34699 name: diethyl sulfate namespace: chebi_ontology def: "The diethyl ester of sulfuric acid." [] subset: 3_STAR synonym: "DES" RELATED [KEGG_COMPOUND] synonym: "Diaethylsulfat" RELATED [ChemIDplus] synonym: "diethyl sulphate" RELATED [ChemIDplus] synonym: "diethyl tetraoxosulfate" RELATED [ChemIDplus] synonym: "diethylsulfate" RELATED [ChemIDplus] synonym: "Et2SO4" RELATED [ChEBI] synonym: "ethyl sulfate" RELATED [ChEBI] synonym: "sulfuric acid diethyl ester" RELATED [ChemIDplus] synonym: "sulphuric acid diethyl ester" RELATED [NIST_Chemistry_WebBook] xref: CAS:64-67-5 {source="ChemIDplus"} xref: CAS:64-67-5 {source="NIST Chemistry WebBook"} xref: CBA:310330 {source="Europe PMC"} xref: CBA:374048 {source="Europe PMC"} xref: CBA:593867 {source="Europe PMC"} xref: Chemspider:5931 xref: HMDB:HMDB0251240 xref: KEGG:C14706 xref: PMID:15323041 {source="Europe PMC"} xref: PMID:17619463 {source="Europe PMC"} xref: PMID:20566339 {source="Europe PMC"} xref: PMID:21089860 {source="Europe PMC"} xref: PMID:21852824 {source="Europe PMC"} xref: PMID:23830811 {source="Europe PMC"} xref: PMID:24681631 {source="Europe PMC"} xref: PMID:24686557 {source="Europe PMC"} xref: PMID:25484124 {source="Europe PMC"} xref: PMID:26591512 {source="Europe PMC"} xref: PMID:2797029 {source="Europe PMC"} xref: PMID:2927429 {source="Europe PMC"} xref: PMID:29397772 {source="Europe PMC"} xref: PMID:29615826 {source="Europe PMC"} xref: PMID:30417660 {source="Europe PMC"} xref: PMID:3312952 {source="Europe PMC"} xref: Wikipedia:Diethyl_sulfate is_a: CHEBI:29281 ! alkyl sulfate relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:68495 ! apoptosis inducer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DENRZWYUOJLTMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.02998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOS(=O)(=O)OCC" xsd:string [Term] id: CHEBI:34703 name: diflubenzuron namespace: chebi_ontology def: "A benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group." [] subset: 3_STAR synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus] synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus] synonym: "Diflubenzuron" EXACT [KEGG_COMPOUND] synonym: "difluron" RELATED [NIST_Chemistry_WebBook] synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" RELATED [KEGG_COMPOUND] synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [ChEBI] xref: Beilstein:2162461 {source="ChemIDplus"} xref: CAS:35367-38-5 {source="NIST Chemistry WebBook"} xref: CAS:35367-38-5 {source="ChemIDplus"} xref: CAS:35367-38-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031778 xref: KEGG:C14427 xref: KEGG:D07829 xref: PMID:19835689 {source="Europe PMC"} xref: PMID:20954045 {source="Europe PMC"} xref: PMID:22782793 {source="Europe PMC"} xref: PMID:8510122 {source="Europe PMC"} xref: PPDB:234 xref: Wikipedia:Diflubenzuron is_a: CHEBI:38494 ! benzoylurea insecticide is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene relationship: has_role CHEBI:67105 ! insect sterilant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H9ClF2N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQQYTWIFVNKMRW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "310.68305" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.03206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:34714 name: dimethoate namespace: chebi_ontology def: "A monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group." [] subset: 3_STAR synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" RELATED [ChemIDplus] synonym: "Dimethoate" EXACT [KEGG_COMPOUND] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" RELATED [IUPAC] synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphamide" RELATED [ChemIDplus] synonym: "Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" RELATED [ChemIDplus] xref: CAS:60-51-5 {source="NIST Chemistry WebBook"} xref: CAS:60-51-5 {source="ChemIDplus"} xref: CAS:60-51-5 {source="KEGG COMPOUND"} xref: KEGG:C14326 xref: LINCS:LSM-24992 xref: Pesticides:dimethoate {source="Alan Wood's Pesticides"} xref: PMID:11054639 {source="Europe PMC"} xref: PMID:15803959 {source="Europe PMC"} xref: PPDB:244 xref: Reaxys:1785339 {source="Reaxys"} xref: Wikipedia:Dimethoate is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38731 ! N-methyl-2-sulfanylacetamide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C5H12NO3PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MCWXGJITAZMZEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.25948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.99962" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)CSP(=S)(OC)OC" xsd:string [Term] id: CHEBI:34719 name: dinoseb namespace: chebi_ontology def: "A racemate composed of equimolar amounts of (R)- and (S)-dinoseb." [] subset: 3_STAR synonym: "(+-)-2-(1-Methylpropyl)-4,6-dinitrophenol" RELATED [HMDB] synonym: "(RS)-2-sec-butyl-4,6-dinitrophenol" RELATED [Alan_Wood's_Pesticides] synonym: "2,4-Dinitro-6-(1-methylpropyl)phenol" RELATED [KEGG_COMPOUND] synonym: "4,6-dinitro-o-sec-butylphenol" RELATED [NIST_Chemistry_WebBook] synonym: "rac-2-(butan-2-yl)-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC] xref: CAS:88-85-7 {source="KEGG COMPOUND"} xref: CAS:88-85-7 {source="ChemIDplus"} xref: HMDB:HMDB0032559 xref: KEGG:C14302 xref: Pesticides:dinoseb {source="Alan Wood's Pesticides"} xref: PMID:22536127 {source="Europe PMC"} xref: PMID:23470868 {source="Europe PMC"} xref: PMID:24034831 {source="Europe PMC"} xref: Reaxys:2058234 {source="Reaxys"} xref: Wikipedia:Dinoseb is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:83633 ! (R)-dinoseb relationship: has_part CHEBI:83636 ! (S)-dinoseb 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 "C10H12N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.213" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.07462" xsd:string [Term] id: CHEBI:34733 name: EPN namespace: chebi_ontology subset: 3_STAR synonym: "EPN" EXACT [KEGG_COMPOUND] synonym: "ethyl p-nitrophenyl benzenethionophosphonate" RELATED [ChemIDplus] synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O-ethyl O-(4-nitrophenyl)phenylphosphonothioate" RELATED [NIST_Chemistry_WebBook] synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" RELATED [ChemIDplus] synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" RELATED [KEGG_COMPOUND] synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" RELATED [ChemIDplus] xref: Beilstein:2542580 {source="Beilstein"} xref: CAS:2104-64-5 {source="NIST Chemistry WebBook"} xref: CAS:2104-64-5 {source="ChemIDplus"} xref: CAS:2104-64-5 {source="KEGG COMPOUND"} xref: KEGG:C14434 xref: PPDB:1186 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H14NO4PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AIGRXSNSLVJMEA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.30400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.03812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1" xsd:string [Term] id: CHEBI:347401 name: pentolinium ion namespace: chebi_ontology def: "A dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension." [] subset: 3_STAR synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)" EXACT IUPAC_NAME [IUPAC] synonym: "pentolineum" RELATED [ChEBI] synonym: "Pentolonium" RELATED [ChemIDplus] synonym: "Pentolonum" RELATED [ChemIDplus] xref: Beilstein:3905671 {source="Beilstein"} xref: CAS:144-44-5 {source="ChemIDplus"} xref: Drug_Central:2096 {source="DrugCentral"} xref: DrugBank:DB01090 xref: LINCS:LSM-5561 xref: Wikipedia:Pentolinium is_a: CHEBI:25697 ! organic cation relationship: has_part CHEBI:52145 ! pyrrolidinium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H32N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSBSKEQEUFOSDD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.42800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.25545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" xsd:string [Term] id: CHEBI:34741 name: equol name: equol namespace: chebi_ontology subset: 2_STAR synonym: "(-)-(S)-Equol" RELATED [] synonym: "(-)-Equol" RELATED [] synonym: "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol" EXACT [] synonym: "(S)-(-)-4',7-Isoflavandiol" RELATED [] synonym: "(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol" RELATED [] synonym: "(S)-Equol" RELATED [] synonym: "4',7-Dihydroxyisoflavan" RELATED [] synonym: "4',7-Isoflavandiol" RELATED [] synonym: "Equol" EXACT [] xref: CAS:531-95-3 xref: HMDB:HMDB0002209 xref: KEGG:C14131 xref: KNApSAcK:C00009707 xref: LIPID_MAPS_instance:LMPK12080003 xref: PMID:11410004 xref: PMID:17449595 xref: PMID:17579894 xref: PMID:17579895 xref: Wikipedia:Equol is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ADFCQWZHKCXPAJ-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.26990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.09429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:34750 name: Ethylenethiourea namespace: chebi_ontology subset: 2_STAR synonym: "2-Mercaptoimidazoline" RELATED [KEGG_COMPOUND] synonym: "Ethylenethiourea" EXACT [KEGG_COMPOUND] xref: CAS:96-45-7 {source="KEGG COMPOUND"} xref: KEGG:C14398 is_a: CHEBI:38261 ! imidazolidines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PDQAZBWRQCGBEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.159" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.02517" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S=C1NCCN1" xsd:string [Term] id: CHEBI:34760 name: fensulfothion namespace: chebi_ontology subset: 3_STAR synonym: "Dasanit" RELATED [ChemIDplus] synonym: "Fensulfothion" EXACT [KEGG_COMPOUND] synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" RELATED [IUPAC] synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" RELATED [ChemIDplus] xref: Beilstein:2219515 {source="Beilstein"} xref: CAS:115-90-2 {source="ChemIDplus"} xref: CAS:115-90-2 {source="NIST Chemistry WebBook"} xref: CAS:115-90-2 {source="KEGG COMPOUND"} xref: KEGG:C14510 xref: PPDB:1292 is_a: CHEBI:22063 ! sulfoxide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38688 ! 4-(methylsulfinyl)phenol relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17O4PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDNBJTQLKCIJBV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "308.35604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "308.03059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" xsd:string [Term] id: CHEBI:34761 name: fenthion namespace: chebi_ontology def: "An organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities." [] subset: 3_STAR synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" RELATED [KEGG_COMPOUND] synonym: "Fenthion" EXACT [KEGG_COMPOUND] synonym: "Mercaptophos" RELATED [ChemIDplus] synonym: "MPP" RELATED [KEGG_COMPOUND] synonym: "O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" RELATED [ChemIDplus] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" RELATED [IUPAC] synonym: "O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" RELATED [ChemIDplus] xref: Beilstein:1974129 {source="Beilstein"} xref: CAS:55-38-9 {source="ChemIDplus"} xref: CAS:55-38-9 {source="NIST Chemistry WebBook"} xref: CAS:55-38-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0033209 xref: KEGG:C14420 xref: KEGG:D07950 xref: LINCS:LSM-25615 xref: PMID:11048676 {source="Europe PMC"} xref: PMID:18558709 {source="Europe PMC"} xref: PPDB:310 xref: Reaxys:1974129 {source="Reaxys"} xref: VSDB:310 xref: Wikipedia:Fenthion is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38681 ! 4-(methylsulfanyl)-m-cresol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15O3PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PNVJTZOFSHSLTO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.33006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.02002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)Oc1ccc(SC)c(C)c1" xsd:string [Term] id: CHEBI:34768 name: furfural namespace: chebi_ontology alt_id: CHEBI:42593 def: "An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group." [] subset: 3_STAR synonym: "2-Formylfuran" RELATED [ChemIDplus] synonym: "2-Furaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-Furanaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "2-Furancarbonal" RELATED [ChemIDplus] synonym: "2-Furancarboxaldehyde" RELATED [ChemIDplus] synonym: "2-Furyl-methanal" RELATED [ChemIDplus] synonym: "2-Furylcarboxaldehyde" RELATED [ChemIDplus] synonym: "Furaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "furan-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC] xref: CAS:98-01-1 {source="KEGG COMPOUND"} xref: CAS:98-01-1 {source="NIST Chemistry WebBook"} xref: CAS:98-01-1 {source="ChemIDplus"} xref: KEGG:C14279 xref: KNApSAcK:C00030331 xref: MetaCyc:CPD0-2357 xref: PDBeChem:FU2 xref: PMID:17439666 {source="Europe PMC"} xref: PMID:21925629 {source="Europe PMC"} xref: PMID:22081946 {source="Europe PMC"} xref: PMID:22133603 {source="Europe PMC"} xref: PMID:22213717 {source="Europe PMC"} xref: PMID:22277539 {source="Europe PMC"} xref: PMID:22315196 {source="Europe PMC"} xref: PMID:22504824 {source="Europe PMC"} xref: PMID:22512171 {source="Europe PMC"} xref: PMID:22592554 {source="Europe PMC"} xref: PMID:22639140 {source="Europe PMC"} xref: PMID:22648683 {source="Europe PMC"} xref: PMID:22703600 {source="Europe PMC"} xref: PPDB:368 xref: Reaxys:105755 {source="Reaxys"} xref: Wikipedia:Furfural xref: YMDB:YMDB01459 is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:24129 ! furans relationship: has_functional_parent CHEBI:35559 ! furan relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:77523 ! Maillard reaction product property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYBBIBNJHNGZAN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.08410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "96.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=Cc1ccco1" xsd:string [Term] id: CHEBI:34785 name: heptachlor namespace: chebi_ontology def: "A cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations." [] subset: 3_STAR synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC] synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" RELATED [ChemIDplus] synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" RELATED [IUPAC] synonym: "3-chlorochlordene" RELATED [ChemIDplus] synonym: "Heptachlor" EXACT [KEGG_COMPOUND] synonym: "Heptachlorane" RELATED [KEGG_COMPOUND] synonym: "Heptamul" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2058523 {source="Beilstein"} xref: CAS:76-44-8 {source="ChemIDplus"} xref: CAS:76-44-8 {source="NIST Chemistry WebBook"} xref: CAS:76-44-8 {source="KEGG COMPOUND"} xref: KEGG:C14185 xref: PMID:24177859 {source="Europe PMC"} xref: PMID:24577234 {source="Europe PMC"} xref: PPDB:378 xref: Reaxys:2058523 {source="Reaxys"} xref: Wikipedia:Heptachlor is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide relationship: has_parent_hydride CHEBI:41921 ! 1H-indene relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist 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 "C10H5Cl7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FRCCEHPWNOQAEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "373.31560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "369.82109" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:34786 name: Heptachlor epoxide namespace: chebi_ontology subset: 2_STAR synonym: "Heptachlor epoxide" EXACT [KEGG_COMPOUND] xref: CAS:1024-57-3 {source="KEGG COMPOUND"} xref: KEGG:C14327 is_a: CHEBI:46942 ! oxanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H5Cl7O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXFXBSWRVIQKOD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "389.317" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "385.81601" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:34800 name: isophorone namespace: chebi_ontology def: "A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5." [] subset: 3_STAR synonym: "1,1,3-Trimethyl-3-cyclohexene-5-one" RELATED [KEGG_COMPOUND] synonym: "3,5,5-Trimethyl-2-cyclohexen-1-on" RELATED [ChemIDplus] synonym: "3,5,5-trimethylcyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "Isoacetophorone" RELATED [ChemIDplus] synonym: "Isoforone" RELATED [ChemIDplus] synonym: "Isooctopherone" RELATED [ChemIDplus] synonym: "Isophorone" EXACT [KEGG_COMPOUND] synonym: "Izoforon" RELATED [ChemIDplus] xref: Beilstein:1280721 {source="ChemIDplus"} xref: CAS:78-59-1 {source="NIST Chemistry WebBook"} xref: CAS:78-59-1 {source="ChemIDplus"} xref: CAS:78-59-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031195 xref: KEGG:C14743 xref: KNApSAcK:C00030540 xref: PMID:23183344 {source="Europe PMC"} xref: PMID:23472460 {source="Europe PMC"} xref: PMID:23506080 {source="Europe PMC"} xref: PMID:23923622 {source="Europe PMC"} xref: PPDB:1351 xref: Reaxys:1280721 {source="Reaxys"} xref: Wikipedia:Isophorone is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:51689 ! enone relationship: has_role CHEBI:46787 ! solvent 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 "C9H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HJOVHMDZYOCNQW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.20690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CC(=O)CC(C)(C)C1" xsd:string [Term] id: CHEBI:34833 name: 1,3,5-trimethylbenzene namespace: chebi_ontology def: "A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5." [] subset: 3_STAR synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG_COMPOUND] synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-dimethyltoluene" RELATED [ChemIDplus] synonym: "Mesitylene" RELATED [KEGG_COMPOUND] synonym: "s-trimethylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "sym-trimethylbenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:906806 {source="Beilstein"} xref: CAS:108-67-8 {source="ChemIDplus"} xref: CAS:108-67-8 {source="KEGG COMPOUND"} xref: CAS:108-67-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2956 {source="Gmelin"} xref: HMDB:HMDB0041924 xref: KEGG:C14508 xref: PMID:16549407 {source="Europe PMC"} xref: Reaxys:906806 {source="Reaxys"} xref: Wikipedia:Mesitylene is_a: CHEBI:38641 ! trimethylbenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AUHZEENZYGFFBQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.19158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(C)cc(C)c1" xsd:string [Term] id: CHEBI:34840 name: methyl methacrylate namespace: chebi_ontology def: "An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component." [] subset: 3_STAR synonym: "2-(Methoxycarbonyl)-1-propene" RELATED [ChemIDplus] synonym: "2-Methyl-2-propenoic acid methyl ester" RELATED [ChemIDplus] synonym: "2-Methylacrylic acid methyl ester" RELATED [ChemIDplus] synonym: "Methacrylate de methyle" RELATED [ChemIDplus] synonym: "Methacrylic acid methyl ester" RELATED [ChemIDplus] synonym: "Methacrylsaeuremethyl ester" RELATED [ChemIDplus] synonym: "Methyl 2-methyl-2-propenoate" RELATED [ChemIDplus] synonym: "Methyl 2-methylacrylate" RELATED [NIST_Chemistry_WebBook] synonym: "Methyl 2-methylpropenoate" RELATED [KEGG_COMPOUND] synonym: "Methyl alpha-methylacrylate" RELATED [NIST_Chemistry_WebBook] synonym: "Methyl methacrylate" EXACT [KEGG_COMPOUND] synonym: "Methyl methylacrylate" RELATED [ChemIDplus] synonym: "Methyl-methacrylat" RELATED [ChemIDplus] synonym: "Methylmethacrylate" RELATED [ChemIDplus] synonym: "MMA" RELATED [KEGG_COMPOUND] xref: Beilstein:605459 {source="Beilstein"} xref: CAS:80-62-6 {source="ChemIDplus"} xref: CAS:80-62-6 {source="NIST Chemistry WebBook"} xref: CAS:80-62-6 {source="KEGG COMPOUND"} xref: Gmelin:2691 {source="Gmelin"} xref: HMDB:HMDB0032385 xref: KEGG:C14527 xref: PMID:10444249 {source="Europe PMC"} xref: PMID:11714252 {source="Europe PMC"} xref: PMID:16020090 {source="Europe PMC"} xref: PMID:22566411 {source="Europe PMC"} xref: PMID:23242048 {source="Europe PMC"} xref: PMID:23306624 {source="Europe PMC"} xref: PMID:23342990 {source="Europe PMC"} xref: PMID:23432523 {source="Europe PMC"} xref: PMID:23450227 {source="Europe PMC"} xref: PMID:23508285 {source="Europe PMC"} xref: PMID:23583434 {source="Europe PMC"} xref: PMID:23584430 {source="Europe PMC"} xref: PMID:23719017 {source="Europe PMC"} xref: PMID:9036138 {source="Europe PMC"} xref: Reaxys:605459 {source="Reaxys"} xref: Wikipedia:Methyl_methacrylate is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:25219 ! methacrylic acid relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:74236 ! polymerisation monomer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VVQNEPGJFQJSBK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.117" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(C(C)=C)=O" xsd:string [Term] id: CHEBI:34846 name: metribuzin namespace: chebi_ontology def: "A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3." [] subset: 3_STAR synonym: "4-amino-6-tert-butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "4-amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one" RELATED [ChEBI] xref: CAS:21087-64-9 {source="NIST Chemistry WebBook"} xref: CAS:21087-64-9 {source="ChemIDplus"} xref: CAS:21087-64-9 {source="KEGG COMPOUND"} xref: KEGG:C14332 xref: Pesticides:metribuzin {source="Alan Wood's Pesticides"} xref: PMID:23139237 {source="Europe PMC"} xref: PMID:24328539 {source="Europe PMC"} xref: PMID:24631619 {source="Europe PMC"} xref: PPDB:469 xref: Reaxys:746650 {source="Reaxys"} xref: Wikipedia:Metribuzin is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:39410 ! 1,2,4-triazines is_a: CHEBI:3992 ! cyclic ketone relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C8H14N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FOXFZRUHNHCZPX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.28800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.08883" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1nnc(c(=O)n1N)C(C)(C)C" xsd:string [Term] id: CHEBI:34848 name: mevastatin namespace: chebi_ontology def: "A carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals." [] subset: 3_STAR synonym: "(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "antibiotic ML 236B" RELATED [ChemIDplus] synonym: "Compactin" RELATED [KEGG_COMPOUND] synonym: "CS 500" RELATED [ChemIDplus] synonym: "Mevastatin" EXACT [KEGG_COMPOUND] synonym: "mevastatin" EXACT [UniProt] synonym: "mevastatin" RELATED INN [WHO_MedNet] synonym: "mevastatina" RELATED INN [WHO_MedNet] synonym: "mevastatine" RELATED INN [WHO_MedNet] synonym: "mevastatinum" RELATED INN [WHO_MedNet] synonym: "ML 236 B" RELATED [ChemIDplus] synonym: "ML-236B" RELATED [KEGG_COMPOUND] xref: CAS:73573-88-3 {source="KEGG COMPOUND"} xref: CAS:73573-88-3 {source="ChemIDplus"} xref: DrugBank:DB06693 xref: KEGG:C13963 xref: KNApSAcK:C00000564 xref: LINCS:LSM-4123 xref: Patent:DE2524355 xref: Patent:US3983140 xref: PMID:11283400 {source="Europe PMC"} xref: PMID:12403272 {source="Europe PMC"} xref: PMID:15274361 {source="Europe PMC"} xref: PMID:15531285 {source="Europe PMC"} xref: PMID:15786722 {source="Europe PMC"} xref: PMID:18672387 {source="Europe PMC"} xref: PMID:18936176 {source="Europe PMC"} xref: PMID:20629200 {source="Europe PMC"} xref: PMID:23918904 {source="Europe PMC"} xref: PMID:24462564 {source="Europe PMC"} xref: PMID:3170348 {source="Europe PMC"} xref: PMID:3719857 {source="Europe PMC"} xref: Reaxys:3630717 {source="Reaxys"} xref: Wikipedia:Mevastatin is_a: CHEBI:142348 ! hexahydronaphthalenes is_a: CHEBI:26188 ! polyketide is_a: CHEBI:75885 ! 2-pyranones is_a: CHEBI:87632 ! statin (naturally occurring) relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:76964 ! Penicillium metabolite relationship: has_role CHEBI:77255 ! EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H34O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AJLFOPYRIVGYMJ-INTXDZFKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "390.51310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "390.24062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12" xsd:string [Term] id: CHEBI:34852 name: mirex namespace: chebi_ontology subset: 3_STAR synonym: "1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane" RELATED [IUPAC] synonym: "CG-1283" RELATED [ChemIDplus] synonym: "Dechlorane" RELATED BRAND_NAME [ChemIDplus] synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" RELATED [NIST_Chemistry_WebBook] synonym: "Mirex" EXACT [KEGG_COMPOUND] synonym: "perchlorodihomocubane" RELATED [ChemIDplus] synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" RELATED [NIST_Chemistry_WebBook] synonym: "perchloropentacyclodecane" RELATED [ChemIDplus] xref: Beilstein:2010845 {source="Beilstein"} xref: CAS:2385-85-5 {source="ChemIDplus"} xref: CAS:2385-85-5 {source="KEGG COMPOUND"} xref: CAS:2385-85-5 {source="NIST Chemistry WebBook"} xref: Gmelin:1789502 {source="Gmelin"} xref: HMDB:HMDB0059573 xref: KEGG:C14184 xref: Patent:US2702305 xref: Patent:US2724730 xref: PPDB:1294 xref: Reaxys:2010845 {source="Reaxys"} xref: Wikipedia:Mirex is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:39226 ! chlorocarbon 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 "C10Cl12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GVYLCNUFSHDAAW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "545.53940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "539.62623" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl" xsd:string [Term] id: CHEBI:34856 name: morpholine namespace: chebi_ontology def: "An organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family." [] subset: 3_STAR synonym: "1,4-oxazinane" RELATED [ChEBI] synonym: "1-oxa-4-azacyclohexane" RELATED [ChemIDplus] synonym: "diethylene imidoxide" RELATED [ChemIDplus] synonym: "diethylene oximide" RELATED [ChemIDplus] synonym: "diethylenimide oxide" RELATED [ChemIDplus] synonym: "Morpholine" EXACT [KEGG_COMPOUND] synonym: "morpholine" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydro-1,4-oxazine" RELATED [KEGG_COMPOUND] synonym: "tetrahydro-p-oxazine" RELATED [ChemIDplus] xref: Beilstein:102549 {source="Beilstein"} xref: CAS:110-91-8 {source="ChemIDplus"} xref: CAS:110-91-8 {source="NIST Chemistry WebBook"} xref: CAS:110-91-8 {source="KEGG COMPOUND"} xref: Chemspider:13837537 xref: DrugBank:DB13669 xref: FooDB:FDB008207 xref: Gmelin:1803 {source="Gmelin"} xref: HMDB:HMDB0031581 xref: KEGG:C14452 xref: PDBeChem:6LR xref: PMID:15017096 {source="Europe PMC"} xref: PMID:2699898 {source="Europe PMC"} xref: PMID:31512284 {source="Europe PMC"} xref: PMID:31978684 {source="Europe PMC"} xref: PMID:32017384 {source="Europe PMC"} xref: PMID:33459557 {source="Europe PMC"} xref: Wikipedia:Morpholine is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:38785 ! morpholines relationship: is_conjugate_base_of CHEBI:167868 ! morpholinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H9NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNAVUWVOSKDBBP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.122" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.06841" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1COCCN1" xsd:string [Term] id: CHEBI:34873 name: N-nitrosodiethylamine namespace: chebi_ontology def: "A nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom." [] subset: 3_STAR synonym: "1,1-diethyl-2-oxohydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "DANA" RELATED [NIST_Chemistry_WebBook] synonym: "DEN" RELATED [NIST_Chemistry_WebBook] synonym: "Diethylnitrosamine" RELATED [KEGG_COMPOUND] synonym: "diethylnitrosoamine" RELATED [ChemIDplus] synonym: "N,N-diethylnitrosamine" RELATED [ChemIDplus] synonym: "N,N-diethylnitrosoamine" RELATED [ChemIDplus] synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "N-Nitrosodiethylamine" EXACT [KEGG_COMPOUND] synonym: "NDEA" RELATED [KEGG_COMPOUND] xref: Beilstein:1744991 {source="Beilstein"} xref: CAS:55-18-5 {source="NIST Chemistry WebBook"} xref: CAS:55-18-5 {source="ChemIDplus"} xref: CAS:55-18-5 {source="KEGG COMPOUND"} xref: KEGG:C14422 xref: PMID:24696076 {source="Europe PMC"} xref: PMID:24755254 {source="Europe PMC"} xref: Reaxys:1744991 {source="Reaxys"} is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:25435 ! mutagen 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 "C4H10N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WBNQDOYYEUMPFS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.135" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.07931" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)N=O" xsd:string [Term] id: CHEBI:34875 name: N-Nitrosodiphenylamine namespace: chebi_ontology subset: 2_STAR synonym: "N-Nitrosodiphenylamine" EXACT [KEGG_COMPOUND] xref: CAS:86-30-6 {source="KEGG COMPOUND"} xref: KEGG:C14742 is_a: CHEBI:25996 ! phenylhydrazines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UBUCNCOMADRQHX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.221" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.07931" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=NN(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:34877 name: N-Phenyl-2-naphthylamine namespace: chebi_ontology subset: 2_STAR synonym: "2-Phenylaminonaphthalene" RELATED [KEGG_COMPOUND] synonym: "N-Phenyl-2-naphthylamine" EXACT [KEGG_COMPOUND] synonym: "Neozone" RELATED [KEGG_COMPOUND] xref: CAS:135-88-6 {source="KEGG COMPOUND"} xref: HMDB:HMDB0032865 xref: KEGG:C14694 is_a: CHEBI:25477 ! naphthalenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H13N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KEQFTVQCIQJIQW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "219.282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.10480" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(c1ccccc1)c1ccc2ccccc2c1" xsd:string [Term] id: CHEBI:34892 name: nocodazole namespace: chebi_ontology def: "A member of the class of benzimidazoles that is benzimidalole which is substituted at position 2 by a (methoxycarbonyl)amino group and at position 5 by a 2-thienoyl group. It is an antineoplastic agent that exerts its effect by depolymerising microtubules." [] subset: 3_STAR synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester" RELATED [ChemIDplus] synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" RELATED [ChemIDplus] synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl N-(5-thenoyl-2-benzimidazolyl)carbamate" RELATED [NIST_Chemistry_WebBook] synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [ChemIDplus] synonym: "N-(5-(2-thienoyl)-2-benzimidazolyl)carbamic acid methyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "nocodazol" RELATED INN [ChemIDplus] synonym: "nocodazole" RELATED INN [WHO_MedNet] synonym: "nocodazole" RELATED INN [KEGG_DRUG] synonym: "nocodazolum" RELATED INN [ChemIDplus] synonym: "oncodazole" RELATED [ChemIDplus] synonym: "R 17934" RELATED [ChemIDplus] synonym: "R-17934" RELATED [ChEBI] synonym: "R17,934" RELATED [ChemIDplus] xref: Beilstein:1085978 {source="Beilstein"} xref: CAS:31430-18-9 {source="ChemIDplus"} xref: CAS:31430-18-9 {source="NIST Chemistry WebBook"} xref: CAS:31430-18-9 {source="KEGG COMPOUND"} xref: DrugBank:DB08313 xref: KEGG:C13719 xref: KEGG:D05197 xref: LINCS:LSM-2260 xref: PDBeChem:NZO xref: PMID:11679255 {source="Europe PMC"} xref: PMID:20399776 {source="Europe PMC"} xref: PMID:22002881 {source="Europe PMC"} xref: PMID:23869451 {source="Europe PMC"} xref: PMID:518692 {source="Europe PMC"} xref: PMID:6384770 {source="Europe PMC"} xref: PMID:7199049 {source="Europe PMC"} xref: PMID:7284368 {source="Europe PMC"} xref: PMID:7344613 {source="Europe PMC"} xref: Reaxys:1085978 {source="Reaxys"} xref: Wikipedia:Nocodazole is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:61951 ! microtubule-destabilising agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H11N3O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KYRVNWMVYQXFEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "301.32000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.05211" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1" xsd:string [Term] id: CHEBI:34905 name: paraquat namespace: chebi_ontology def: "An organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions." [] subset: 3_STAR synonym: "1,1'-Dimethyl-4,4'-bipyridinium" RELATED [KEGG_COMPOUND] synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" RELATED [ChemIDplus] synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl viologen" RELATED [ChemIDplus] synonym: "methyl viologen ion(2+)" RELATED [ChemIDplus] synonym: "N,N'-dimethyl-4,4'-bipyridinium" RELATED [ChemIDplus] synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" RELATED [ChemIDplus] synonym: "Paraquat" EXACT [KEGG_COMPOUND] synonym: "paraquat dication" RELATED [ChemIDplus] synonym: "paraquat ion" RELATED [ChemIDplus] xref: Beilstein:3590305 {source="Beilstein"} xref: CAS:4685-14-7 {source="ChemIDplus"} xref: CAS:4685-14-7 {source="NIST Chemistry WebBook"} xref: CAS:4685-14-7 {source="KEGG COMPOUND"} xref: Chemspider:15147 xref: FooDB:FDB011120 xref: Gmelin:51125 {source="Gmelin"} xref: KEGG:C14701 xref: Pesticides:paraquat {source="Alan Wood's Pesticides"} xref: PMID:11349957 {source="Europe PMC"} xref: PMID:18620719 {source="Europe PMC"} xref: PMID:20377249 {source="Europe PMC"} xref: PMID:20582739 {source="Europe PMC"} xref: PMID:21151885 {source="Europe PMC"} xref: PMID:21236547 {source="Europe PMC"} xref: PMID:21300143 {source="Europe PMC"} xref: PMID:21318114 {source="Europe PMC"} xref: PMID:21429624 {source="Europe PMC"} xref: PMID:21493003 {source="Europe PMC"} xref: PMID:21598522 {source="Europe PMC"} xref: PMID:21616728 {source="Europe PMC"} xref: PMID:21619794 {source="Europe PMC"} xref: PMID:21619822 {source="Europe PMC"} xref: PMID:21750730 {source="Europe PMC"} xref: PMID:21777615 {source="Europe PMC"} xref: PMID:21787677 {source="Europe PMC"} xref: PMID:21802509 {source="Europe PMC"} xref: PPDB:505 xref: Reaxys:3590305 {source="Reaxys"} is_a: CHEBI:25697 ! organic cation relationship: has_parent_hydride CHEBI:30985 ! 4,4'-bipyridine relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:24527 ! herbicide property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H14N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INFDPOAKFNIJBF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.25304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.11460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[n+]1ccc(cc1)-c1cc[n+](C)cc1" xsd:string [Term] id: CHEBI:34908 name: pentachloronitrobenzene namespace: chebi_ontology def: "A C-nitro compound that is nitrobenzene in which every hydrogen has been replaced by a chlorine. A fungicide used on a variety of crops, including cotton, rice and seed grains, it is no longer approved for use within the European Union." [] subset: 3_STAR synonym: "1,2,3,4,5-pentachloro-6-nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,4,5,6-pentachloronitrobenzene" RELATED [ChEBI] synonym: "Avicol" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Batrilex" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Botrilex" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Brassicol" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Earthcide" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Fartox" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Folosan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Fungiclor" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "nitropentachlorobenzene" RELATED [ChemIDplus] synonym: "PCNB" RELATED [KEGG_COMPOUND] synonym: "Pentachlornitrobenzol" RELATED [ChemIDplus] synonym: "pentachlornitrobenzol" RELATED [NIST_Chemistry_WebBook] synonym: "Pentachloronitrobenzene" EXACT [KEGG_COMPOUND] synonym: "Pentagen" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Phomasan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "PKhNC" RELATED [ChEBI] synonym: "Quintozene" RELATED [KEGG_COMPOUND] synonym: "Terrachlor" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Terraclor" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Terrafun" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Tilcarex" RELATED BRAND_NAME [NIST_Chemistry_WebBook] xref: AGR:IND86085618 {source="Europe PMC"} xref: CAS:82-68-8 {source="KEGG COMPOUND"} xref: CAS:82-68-8 {source="ChemIDplus"} xref: CAS:82-68-8 {source="NIST Chemistry WebBook"} xref: KEGG:C14338 xref: Patent:US7629159 xref: Pesticides:quintozene {source="Alan Wood's Pesticides"} xref: PMID:18294675 {source="Europe PMC"} xref: PMID:19298997 {source="Europe PMC"} xref: PMID:19429557 {source="Europe PMC"} xref: PMID:19959285 {source="Europe PMC"} xref: PMID:20022079 {source="Europe PMC"} xref: PMID:20131084 {source="Europe PMC"} xref: PMID:20560598 {source="Europe PMC"} xref: PMID:22074892 {source="Europe PMC"} xref: PMID:22112041 {source="Europe PMC"} xref: PMID:23454455 {source="Europe PMC"} xref: PMID:23474338 {source="Europe PMC"} xref: PMID:3311683 {source="Europe PMC"} xref: PMID:7027636 {source="Europe PMC"} xref: PMID:7445521 {source="Europe PMC"} xref: PPDB:581 xref: Reaxys:1914324 {source="Reaxys"} xref: Wikipedia:Pentachloronitrobenzene is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:83390 ! pentachlorobenzenes is_a: CHEBI:87034 ! aromatic fungicide 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 "C6Cl5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKPLKUMXSAEKID-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "295.33500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.83717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:34911 name: permethrin namespace: chebi_ontology def: "A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups." [] subset: 3_STAR synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus] synonym: "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester" RELATED [ChemIDplus] synonym: "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Permethrin" EXACT [KEGG_COMPOUND] synonym: "permethrin" RELATED INN [ChemIDplus] xref: CAS:52645-53-1 {source="ChemIDplus"} xref: CAS:52645-53-1 {source="KEGG COMPOUND"} xref: Drug_Central:4152 {source="DrugCentral"} xref: DrugBank:DB04930 xref: KEGG:C14388 xref: KEGG:D05443 xref: PMID:11082455 {source="Europe PMC"} xref: PMID:12419701 {source="Europe PMC"} xref: PMID:14617103 {source="Europe PMC"} xref: PMID:15599112 {source="Europe PMC"} xref: PMID:15663293 {source="Europe PMC"} xref: PMID:15966049 {source="Europe PMC"} xref: PMID:16423402 {source="Europe PMC"} xref: PMID:16481707 {source="Europe PMC"} xref: PMID:16599165 {source="Europe PMC"} xref: PMID:17140720 {source="Europe PMC"} xref: PMID:17220085 {source="Europe PMC"} xref: PMID:17451859 {source="Europe PMC"} xref: PMID:17597311 {source="Europe PMC"} xref: PMID:17980950 {source="Europe PMC"} xref: PMID:18274958 {source="Europe PMC"} xref: PMID:18570364 {source="Europe PMC"} xref: PMID:18692543 {source="Europe PMC"} xref: PMID:18723882 {source="Europe PMC"} xref: PMID:19079720 {source="Europe PMC"} xref: PMID:19090765 {source="Europe PMC"} xref: PMID:19278716 {source="Europe PMC"} xref: PMID:19343362 {source="Europe PMC"} xref: PMID:19835699 {source="Europe PMC"} xref: PMID:19962303 {source="Europe PMC"} xref: PMID:20960224 {source="Europe PMC"} xref: PMID:21069313 {source="Europe PMC"} xref: PMID:21133424 {source="Europe PMC"} xref: PMID:21235202 {source="Europe PMC"} xref: PMID:21240732 {source="Europe PMC"} xref: PMID:21251955 {source="Europe PMC"} xref: PMID:21352824 {source="Europe PMC"} xref: PMID:21485369 {source="Europe PMC"} xref: PMID:21756140 {source="Europe PMC"} xref: PMID:21809414 {source="Europe PMC"} xref: PMID:21812972 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PPDB:515 xref: Reaxys:5765325 {source="Reaxys"} xref: VSDB:515 xref: Wikipedia:Permethrin is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38956 ! ectoparasiticide relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide relationship: has_role CHEBI:73333 ! scabicide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RLLPVAHGXHCWKJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "391.28710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "390.07895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" xsd:string [Term] id: CHEBI:34914 name: phenolphthalein namespace: chebi_ontology subset: 2_STAR synonym: "3,3-Bis(4-hydroxyphenyl)phthalide" RELATED [KEGG_COMPOUND] synonym: "euchessina" RELATED [DrugCentral] synonym: "Phenolphthalein" EXACT [KEGG_COMPOUND] synonym: "phthalimetten" RELATED [DrugCentral] synonym: "phthalin" RELATED [DrugCentral] xref: CAS:77-09-8 {source="KEGG COMPOUND"} xref: Drug_Central:2135 {source="DrugCentral"} xref: KEGG:C14286 xref: KEGG:D05456 xref: LINCS:LSM-2432 is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:38085 ! 2-benzofuran-1(3H)-one property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H14O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KJFMBFZCATUALV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "318.324" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "318.08921" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:34916 name: phenothrin namespace: chebi_ontology subset: 3_STAR synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus] synonym: "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Phenothrin" EXACT [KEGG_COMPOUND] synonym: "Sumithrin" RELATED [KEGG_COMPOUND] xref: Beilstein:2160930 {source="Beilstein"} xref: CAS:26002-80-2 {source="KEGG COMPOUND"} xref: CAS:26002-80-2 {source="ChemIDplus"} xref: Drug_Central:4686 {source="DrugCentral"} xref: KEGG:C14387 xref: KEGG:D08357 xref: LINCS:LSM-4363 xref: PPDB:517 xref: VSDB:517 is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H26O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SBNFWQZLDJGRLK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "350.45074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "350.18819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" xsd:string [Term] id: CHEBI:34922 name: picloram namespace: chebi_ontology def: "A pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops." [] subset: 3_STAR synonym: "3,5,6-trichloro-4-amino-2-pyridinecarboxylic acid" RELATED [ChEBI] synonym: "3,5,6-trichloro-4-aminopicolinic acid" RELATED [ChemIDplus] synonym: "4-amino-3,5,6-trichloro-2-picolinic acid" RELATED [ChemIDplus] synonym: "4-amino-3,5,6-trichloro-2-pyridinecarboxylic acid" RELATED [Alan_Wood's_Pesticides] synonym: "4-amino-3,5,6-trichloropicolinic acid" RELATED [Alan_Wood's_Pesticides] synonym: "4-amino-3,5,6-trichloropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Access" RELATED BRAND_NAME [ChEBI] synonym: "Amdon" RELATED BRAND_NAME [ChemIDplus] synonym: "Borolin" RELATED BRAND_NAME [ChemIDplus] synonym: "Grazon" RELATED BRAND_NAME [ChEBI] synonym: "K-Pin" RELATED BRAND_NAME [ChemIDplus] synonym: "Pathway" RELATED BRAND_NAME [ChEBI] synonym: "picloram acid" RELATED [PPDB] synonym: "piclorame" RELATED [PPDB] synonym: "Tordon" RELATED BRAND_NAME [ChemIDplus] xref: AGR:IND606190450 {source="Europe PMC"} xref: Beilstein:0479075 {source="Beilstein"} xref: CAS:1918-02-1 {source="NIST Chemistry WebBook"} xref: CAS:1918-02-1 {source="ChemIDplus"} xref: KEGG:C14310 xref: Pesticides:picloram {source="Alan Wood's Pesticides"} xref: PMID:11319026 {source="Europe PMC"} xref: PMID:11368227 {source="Europe PMC"} xref: PMID:12128102 {source="Europe PMC"} xref: PMID:16920877 {source="Europe PMC"} xref: PMID:24737019 {source="Europe PMC"} xref: PMID:28281061 {source="Europe PMC"} xref: PMID:28819832 {source="Europe PMC"} xref: PMID:29948674 {source="Europe PMC"} xref: PMID:31055199 {source="Europe PMC"} xref: PMID:31254607 {source="Europe PMC"} xref: PMID:31382345 {source="Europe PMC"} xref: PMID:31414816 {source="Europe PMC"} xref: PMID:3567404 {source="Europe PMC"} xref: PMID:5153743 {source="Europe PMC"} xref: PPDB:525 xref: Wikipedia:Picloram is_a: CHEBI:26420 ! pyridinemonocarboxylic acid is_a: CHEBI:38207 ! aminopyridine is_a: CHEBI:38656 ! organochlorine pesticide is_a: CHEBI:39173 ! chloropyridine relationship: has_functional_parent CHEBI:28747 ! picolinic acid relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:26841 ! synthetic auxin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3Cl3N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQQVFXUMIDALNH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.92601" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N" xsd:string [Term] id: CHEBI:34934 name: prometon namespace: chebi_ontology def: "A methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group." [] subset: 3_STAR synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" RELATED [KEGG_COMPOUND] synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "4,6-bis(isopropylamino)-2-methoxy-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Gesafram" RELATED [NIST_Chemistry_WebBook] synonym: "methoxypropazine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST_Chemistry_WebBook] synonym: "Pramitol" RELATED [NIST_Chemistry_WebBook] synonym: "Prometon" EXACT [KEGG_COMPOUND] synonym: "prometone" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:613574 {source="Beilstein"} xref: CAS:1610-18-0 {source="NIST Chemistry WebBook"} xref: CAS:1610-18-0 {source="ChemIDplus"} xref: CAS:1610-18-0 {source="KEGG COMPOUND"} xref: Gmelin:1044586 {source="Gmelin"} xref: KEGG:C14186 xref: LINCS:LSM-4231 xref: Pesticides:prometon {source="Alan Wood's Pesticides"} xref: PMID:19673294 {source="Europe PMC"} xref: PMID:22720575 {source="Europe PMC"} xref: PMID:24597577 {source="Europe PMC"} xref: PPDB:541 xref: Reaxys:613574 {source="Reaxys"} xref: Wikipedia:Prometon is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38177 ! methoxy-1,3,5-triazine relationship: has_functional_parent CHEBI:38930 ! 6-methoxy-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 "C10H19N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISEUFVQQFVOBCY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "225.29096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "225.15896" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1nc(NC(C)C)nc(NC(C)C)n1" xsd:string [Term] id: CHEBI:34935 name: propyzamide namespace: chebi_ontology def: "A member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops." [] subset: 3_STAR synonym: "3,5-dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide" RELATED [Alan_Wood's_Pesticides] synonym: "3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide" RELATED [Alan_Wood's_Pesticides] synonym: "3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Cohort" RELATED BRAND_NAME [ChEBI] synonym: "Kerb" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Kerb Flo" RELATED BRAND_NAME [ChEBI] synonym: "Pronamide" RELATED [KEGG_COMPOUND] synonym: "Rustler" RELATED BRAND_NAME [ChEBI] xref: CAS:23950-58-5 {source="ChemIDplus"} xref: CAS:23950-58-5 {source="Alan Wood's Pesticides"} xref: CAS:23950-58-5 {source="NIST Chemistry WebBook"} xref: CAS:23950-58-5 {source="KEGG COMPOUND"} xref: KEGG:C14333 xref: Patent:US3534908 xref: Patent:US3640699 xref: Pesticides:propyzamide {source="Alan Wood's Pesticides"} xref: PMID:25092647 {source="Europe PMC"} xref: PMID:25541381 {source="Europe PMC"} xref: PMID:25707858 {source="Europe PMC"} xref: PMID:25846364 {source="Europe PMC"} xref: PMID:25846366 {source="Europe PMC"} xref: PPDB:556 xref: Reaxys:882391 {source="Reaxys"} is_a: CHEBI:22702 ! benzamides is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:73477 ! terminal acetylenic compound 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 "C12H11Cl2NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PHNUZKMIPFFYSO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.02177" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C" xsd:string [Term] id: CHEBI:34938 name: propoxur namespace: chebi_ontology def: "A carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group." [] subset: 3_STAR synonym: "2-(1-methylethoxy)phenyl methylcarbamate" RELATED [IUPAC] synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "2-Isopropoxyphenyl methylcarbamate" RELATED [ChemIDplus] synonym: "2-Isopropoxyphenyl N-methylcarbamate" RELATED [KEGG_COMPOUND] synonym: "Aprocarb" RELATED [KEGG_COMPOUND] synonym: "Baygon" RELATED [ChemIDplus] synonym: "Propoxur" EXACT [KEGG_COMPOUND] synonym: "propoxur" EXACT [UniProt] xref: CAS:114-26-1 {source="ChemIDplus"} xref: CAS:114-26-1 {source="NIST Chemistry WebBook"} xref: CAS:114-26-1 {source="KEGG COMPOUND"} xref: KEGG:C14334 xref: KEGG:D08442 xref: Pesticides:propoxur {source="Alan Wood's Pesticides"} xref: PMID:19019354 {source="Europe PMC"} xref: PMID:23201499 {source="Europe PMC"} xref: PMID:24733834 {source="Europe PMC"} xref: PMID:25016118 {source="Europe PMC"} xref: PPDB:553 xref: Reaxys:1879891 {source="Reaxys"} xref: VSDB:553 xref: Wikipedia:Propoxur is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:38547 ! 2-isopropoxyphenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H15NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISRUGXGCCGIOQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.24170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.10519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1ccccc1OC(C)C" xsd:string [Term] id: CHEBI:34956 name: ruthenium red namespace: chebi_ontology subset: 3_STAR synonym: "[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6" RELATED [ChEBI] synonym: "Ruthenium red" EXACT [KEGG_COMPOUND] synonym: "tetradecaammine dioxotriruthenium hexachloride" RELATED [ChemIDplus] synonym: "tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride" EXACT IUPAC_NAME [IUPAC] xref: CAS:25125-46-6 {source="ChemIDplus"} xref: CAS:25125-46-6 {source="KEGG COMPOUND"} xref: Gmelin:53071 {source="Gmelin"} xref: KEGG:C13932 xref: Reaxys:14328304 {source="Reaxys"} xref: Reaxys:14404389 {source="Reaxys"} xref: Reaxys:15563844 {source="Reaxys"} is_a: CHEBI:35733 ! ruthenium coordination entity relationship: has_role CHEBI:139361 ! TRP channel blocker relationship: has_role CHEBI:38809 ! ryanodine receptor modulator property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl6H42N14O2Ru3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H42N14O2Ru3.6Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXYSDUPLHOJIOR-UHFFFAOYSA-H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "786.35000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "785.88766" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]" xsd:string [Term] id: CHEBI:35005 name: tetrachlorvinphos namespace: chebi_ontology subset: 3_STAR synonym: "(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [ChemIDplus] synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" RELATED [KEGG_COMPOUND] synonym: "Gardona" RELATED [ChemIDplus] synonym: "Stirofos" RELATED [ChemIDplus] synonym: "Stirophos" RELATED [ChemIDplus] synonym: "Tetrachlorvinphos" EXACT [KEGG_COMPOUND] xref: Beilstein:1890909 {source="Beilstein"} xref: CAS:22248-79-9 {source="KEGG COMPOUND"} xref: CAS:22248-79-9 {source="ChemIDplus"} xref: KEGG:C14513 xref: KEGG:D05929 xref: PPDB:625 xref: VSDB:625 is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:37494 ! alkenyl phosphate relationship: has_functional_parent CHEBI:38961 ! 1-phenylethenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9Cl4O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UBCKGWBNUIFUST-YHYXMXQVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "365.96062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "363.89926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl" xsd:string [Term] id: CHEBI:35006 name: Tetracycline hydrochloride namespace: chebi_ontology subset: 2_STAR synonym: "Tetracycline hydrochloride" EXACT [KEGG_COMPOUND] xref: CAS:64-75-5 {source="KEGG COMPOUND"} xref: KEGG:D02122 is_a: CHEBI:50860 ! organic molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H24N2O8.HCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "480.896" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "480.12994" xsd:string [Term] id: CHEBI:35008 name: tetralin namespace: chebi_ontology def: "An ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene." [] subset: 3_STAR synonym: "1,2,3,4-Tetrahydronaphthalene" RELATED [KEGG_COMPOUND] synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "benzocyclohexane" RELATED [NIST_Chemistry_WebBook] synonym: "naphthalene 1,2,3,4-tetrahydride" RELATED [ChemIDplus] synonym: "tetralene" RELATED [NIST_Chemistry_WebBook] synonym: "Tetralin" EXACT [KEGG_COMPOUND] xref: Beilstein:1446407 {source="Beilstein"} xref: CAS:119-64-2 {source="ChemIDplus"} xref: CAS:119-64-2 {source="KEGG COMPOUND"} xref: CAS:119-64-2 {source="NIST Chemistry WebBook"} xref: Gmelin:3348 {source="Gmelin"} xref: KEGG:C14114 xref: PMID:23732916 {source="Europe PMC"} xref: PMID:24325207 {source="Europe PMC"} xref: Reaxys:1446407 {source="Reaxys"} xref: Wikipedia:Tetralin is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon is_a: CHEBI:36786 ! tetralins relationship: has_parent_hydride CHEBI:16482 ! naphthalene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXWXQJXEFPUFDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.20228" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCc2ccccc2C1" xsd:string [Term] id: CHEBI:35011 name: Thiobencarb namespace: chebi_ontology subset: 2_STAR synonym: "Benthiocarb" RELATED [KEGG_COMPOUND] synonym: "S-4-Chlorobenzyl diethylthiocarbamate" RELATED [KEGG_COMPOUND] synonym: "Thiobencarb" EXACT [KEGG_COMPOUND] xref: CAS:28249-77-6 {source="KEGG COMPOUND"} xref: KEGG:C14428 xref: PPDB:636 is_a: CHEBI:38128 ! monothiocarbamic ester is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H16ClNOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHTQREMOGMZHJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.781" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.06411" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)C(=O)SCc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:35019 name: tributyl phosphate namespace: chebi_ontology def: "A trialkyl phosphate that is the tributyl ester of phosphoric acid." [] subset: 3_STAR synonym: "Butyl phosphate" RELATED [ChemIDplus] synonym: "Phosphoric acid tri-n-butyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphoric acid, tributyl ester" RELATED [ChemIDplus] synonym: "TBP" RELATED [KEGG_COMPOUND] synonym: "Tri-n-butyl phosphate" RELATED [ChemIDplus] synonym: "Tributyl phosphate" EXACT [KEGG_COMPOUND] synonym: "Tributyle (phosphate de)" RELATED [ChemIDplus] synonym: "Tributylphosphat" RELATED [ChemIDplus] synonym: "Tributylphosphate" RELATED [ChemIDplus] xref: Beilstein:1710584 {source="Beilstein"} xref: CAS:126-73-8 {source="ChemIDplus"} xref: CAS:126-73-8 {source="KEGG COMPOUND"} xref: KEGG:C14439 xref: PMID:23644771 {source="Europe PMC"} xref: PMID:23963271 {source="Europe PMC"} xref: Wikipedia:Tributyl_phosphate is_a: CHEBI:37562 ! trialkyl phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H27O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "STCOOQWBFONSKY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.31414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.16470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOP(=O)(OCCCC)OCCCC" xsd:string [Term] id: CHEBI:35026 name: triethylamine namespace: chebi_ontology def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group." [] subset: 3_STAR synonym: "(C2H5)3N" RELATED [NIST_Chemistry_WebBook] synonym: "(diethylamino)ethane" RELATED [NIST_Chemistry_WebBook] synonym: "N,N,N-triethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Diethylethanamine" RELATED [KEGG_COMPOUND] synonym: "N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "NEt3" RELATED [IUPAC] synonym: "TEA" RELATED [ChemIDplus] synonym: "TEN" RELATED [ChemIDplus] synonym: "Triaethylamin" RELATED [ChEBI] synonym: "Triethylamin" RELATED [ChEBI] synonym: "Triethylamine" EXACT [KEGG_COMPOUND] xref: Beilstein:605283 {source="Beilstein"} xref: CAS:121-44-8 {source="ChemIDplus"} xref: CAS:121-44-8 {source="NIST Chemistry WebBook"} xref: CAS:121-44-8 {source="KEGG COMPOUND"} xref: Gmelin:2455 {source="Gmelin"} xref: HMDB:HMDB0032539 xref: KEGG:C14691 xref: MetaCyc:TRIETHYLAMINE xref: PDBeChem:TEA xref: PMID:24359525 {source="Europe PMC"} xref: Reaxys:605283 {source="Reaxys"} xref: Wikipedia:Triethylamine 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 "C6H15N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMANZCXQSJIPKH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.19004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CC" xsd:string [Term] id: CHEBI:35027 name: trifluralin namespace: chebi_ontology def: "A substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide." [] subset: 3_STAR synonym: "2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine" RELATED [NIST_Chemistry_WebBook] xref: CAS:1582-09-8 {source="KEGG COMPOUND"} xref: CAS:1582-09-8 {source="NIST Chemistry WebBook"} xref: CAS:1582-09-8 {source="ChemIDplus"} xref: KEGG:C14343 xref: Pesticides:trifluralin {source="Alan Wood's Pesticides"} xref: PMID:21544921 {source="Europe PMC"} xref: PMID:24584589 {source="Europe PMC"} xref: PMID:24984475 {source="Europe PMC"} xref: PMID:25277710 {source="Europe PMC"} xref: PPDB:667 xref: Reaxys:1893555 {source="Reaxys"} xref: Wikipedia:Trifluralin is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C13H16F3N3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSDSQXJSNMTJDA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "335.27900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.10929" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O" xsd:string [Term] id: CHEBI:35033 name: triphenyl phosphate namespace: chebi_ontology def: "An aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol." [] subset: 3_STAR synonym: "Phosphoric acid, triphenyl ester" RELATED [ChEBI] synonym: "TPP" RELATED [ChemIDplus] synonym: "Triphenoxyphosphine oxide" RELATED [ChemIDplus] synonym: "Triphenyl phosphate" EXACT [KEGG_COMPOUND] synonym: "triphenyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Triphenylphosphate" RELATED [ChemIDplus] xref: Beilstein:1888236 {source="Beilstein"} xref: CAS:115-86-6 {source="ChemIDplus"} xref: CAS:115-86-6 {source="NIST Chemistry WebBook"} xref: CAS:115-86-6 {source="KEGG COMPOUND"} xref: KEGG:C14235 xref: PMID:24316320 {source="Europe PMC"} xref: PMID:24395120 {source="Europe PMC"} xref: Reaxys:1888236 {source="Reaxys"} xref: Wikipedia:Triphenyl_phosphate is_a: CHEBI:36943 ! aryl phosphate relationship: has_functional_parent CHEBI:15882 ! phenol relationship: has_role CHEBI:79056 ! plasticiser 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 "C18H15O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XZZNDPSIHUTMOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.28306" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.07080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1" xsd:string [Term] id: CHEBI:35036 name: fentin chloride namespace: chebi_ontology def: "An organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a chloro group. A fungicide used to control blights on potatoes, leaf spot diseases on sugar beet and anthracnose on beans." [] subset: 3_STAR synonym: "Chlorotriphenylstannane" RELATED [ChemIDplus] synonym: "Chlorotriphenyltin" RELATED [ChemIDplus] synonym: "TPTC" RELATED [NIST_Chemistry_WebBook] synonym: "Triphenylchlorostannane" RELATED [ChemIDplus] synonym: "Triphenylchlorotin" RELATED [NIST_Chemistry_WebBook] synonym: "triphenylstannylium chloride" RELATED [Alan_Wood's_Pesticides] synonym: "Triphenyltin chloride" RELATED [ChemIDplus] synonym: "Triphenyltin chloride" RELATED [KEGG_COMPOUND] xref: CAS:639-58-7 {source="NIST Chemistry WebBook"} xref: CAS:639-58-7 {source="ChemIDplus"} xref: CAS:639-58-7 {source="KEGG COMPOUND"} xref: KEGG:C14413 xref: LINCS:LSM-37196 xref: PMID:1280083 {source="Europe PMC"} xref: PMID:1677872 {source="Europe PMC"} xref: PMID:19882143 {source="Europe PMC"} xref: PMID:20591183 {source="Europe PMC"} xref: PMID:20708649 {source="Europe PMC"} xref: PMID:2084225 {source="Europe PMC"} xref: PMID:22002760 {source="Europe PMC"} xref: PMID:23128992 {source="Europe PMC"} xref: PMID:23981671 {source="Europe PMC"} xref: PMID:25045140 {source="Europe PMC"} xref: PMID:7679203 {source="Europe PMC"} xref: PPDB:1477 xref: Reaxys:524762 {source="Reaxys"} is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:25717 ! organotin compound relationship: has_functional_parent CHEBI:30537 ! triphenylstannane relationship: has_role CHEBI:35705 ! immunosuppressive agent 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 "C18H15ClSn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NJVOZLGKTAPUTQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "385.47000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "385.98843" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:35038 name: tris(2-butoxyethyl) phosphate namespace: chebi_ontology def: "A trialkyl phosphate in which the alkyl group specified is 2-butoxyethyl." [] subset: 3_STAR synonym: "Phosphoric acid, tri-(2-butoxyethyl) ester" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphoric acid, tris(2-butoxyethyl) ester" RELATED [ChemIDplus] synonym: "TBEP" RELATED [ChemIDplus] synonym: "Tri(2-butoxyethyl) phosphate" RELATED [ChemIDplus] synonym: "Tris(2-butoxyethyl) phosphate" EXACT [KEGG_COMPOUND] synonym: "tris(2-butoxyethyl) phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Tris(butoxyethyl)phosphate" RELATED [KEGG_COMPOUND] xref: Beilstein:1716010 {source="Beilstein"} xref: CAS:78-51-3 {source="ChemIDplus"} xref: CAS:78-51-3 {source="NIST Chemistry WebBook"} xref: CAS:78-51-3 {source="KEGG COMPOUND"} xref: KEGG:C14446 xref: PMID:24685621 {source="Europe PMC"} xref: PMID:24729049 {source="Europe PMC"} xref: Reaxys:1716010 {source="Reaxys"} is_a: CHEBI:37562 ! trialkyl phosphate relationship: has_role CHEBI:78298 ! environmental contaminant 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 "C18H39O7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTLBZVNBAKMVDP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "398.47182" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "398.24334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" xsd:string [Term] id: CHEBI:350546 name: serotonin(1+) namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3." [] subset: 3_STAR synonym: "2-(5-hydroxy-1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "serotonin" RELATED [UniProt] synonym: "serotonin cation" RELATED [ChEBI] is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:28790 ! serotonin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZAYGJVTTNCVMB-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "177.22250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "177.10224" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1c[nH]c2ccc(O)cc12" xsd:string [Term] id: CHEBI:35060 name: alpha-Methylstyrene namespace: chebi_ontology subset: 2_STAR synonym: "1-Methyl-1-phenylethylene" RELATED [KEGG_COMPOUND] synonym: "2-Phenylpropene" RELATED [KEGG_COMPOUND] synonym: "alpha-Methylstyrene" EXACT [KEGG_COMPOUND] xref: CAS:98-83-9 {source="KEGG COMPOUND"} xref: HMDB:HMDB0059899 xref: KEGG:C14395 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 "C9H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XYLMUPLGERFSHI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.176" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)c1ccccc1" xsd:string [Term] id: CHEBI:35106 name: nitrogen hydride namespace: chebi_ontology subset: 3_STAR synonym: "nitrogen hydrides" RELATED [ChEBI] is_a: CHEBI:35881 ! pnictogen hydride is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35107 name: azane namespace: chebi_ontology def: "Saturated acyclic nitrogen hydrides having the general formula NnHn+2." [] subset: 3_STAR synonym: "azanes" RELATED [ChEBI] is_a: CHEBI:35106 ! nitrogen hydride [Term] id: CHEBI:35113 name: elemental mercury namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25196 ! mercury molecular entity [Term] id: CHEBI:35115 name: elemental manganese namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25154 ! manganese molecular entity is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:35117 name: manganese coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "manganese coordination compounds" RELATED [ChEBI] synonym: "manganese coordination entities" RELATED [ChEBI] synonym: "manganese coordination entity" EXACT [ChEBI] is_a: CHEBI:25154 ! manganese molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35131 name: aldose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aldose phosphates" RELATED [ChEBI] is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:35149 name: magnesium hydroxide namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, colour retention agent. subset: 3_STAR synonym: "magnesium hydroxides" RELATED [] xref: Codex:\:528 xref: Europe:\:528 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3139 is_a: CHEBI:190297 ! inorganic magnesium salt is_a: CHEBI:25108 ! magnesium molecular entity is_a: CHEBI:33989 ! alkaline earth hydroxide is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "magnesium hydroxide" 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:35150 name: calcium hydroxide namespace: chebi_ontology comment: LanguaL term definition: Food additive; technological purpose(s): acidity regulator, firming agent. subset: 3_STAR synonym: "calcium hydroxides" RELATED [ChEBI] xref: Codex:\:526 xref: Europe:\:526 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3042 is_a: CHEBI:190295 ! inorganic calcium salt is_a: CHEBI:22985 ! calcium molecular entity is_a: CHEBI:33989 ! alkaline earth hydroxide is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "calcium hydroxide" 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:35155 name: elemental calcium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22985 ! calcium molecular entity [Term] id: CHEBI:35156 name: calcium salt namespace: chebi_ontology subset: 3_STAR synonym: "calcium salts" RELATED [ChEBI] synonym: "Kalziumsalz" RELATED [ChEBI] synonym: "Kalziumsalze" RELATED [ChEBI] is_a: CHEBI:22985 ! calcium molecular entity is_a: CHEBI:36364 ! alkaline earth salt relationship: has_part CHEBI:29108 ! calcium(2+) property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35162 name: acyclic carotene is_a: CHEBI:23042 ! carotene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35163 name: cyclic carotene namespace: chebi_ontology subset: 3_STAR synonym: "cyclic carotene" EXACT [ChEBI] synonym: "cyclic carotenes" RELATED [ChEBI] is_a: CHEBI:23042 ! carotene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35166 name: vanadium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "vanadium coordination compounds" RELATED [ChEBI] synonym: "vanadium coordination entities" RELATED [ChEBI] synonym: "vanadium coordination entity" EXACT [ChEBI] is_a: CHEBI:27275 ! vanadium molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35168 name: hydrogenvanadate namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of two protons from vanadic acid." [] subset: 3_STAR synonym: "[V(OH)O3](2-)" RELATED [MolBase] synonym: "[VO3(OH)](2-)" RELATED [IUPAC] synonym: "HVO4(2-)" RELATED [IUPAC] synonym: "hydrogen vanadate(V)" RELATED [ChEBI] synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:2108 {source="Gmelin"} xref: MolBase:50 is_a: CHEBI:30528 ! vanadium oxoanion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_acid_of CHEBI:46442 ! vanadate(3-) relationship: is_conjugate_base_of CHEBI:35169 ! dihydrogenvanadate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO4V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFDNVQLJBWZOME-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.94704" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.93254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[V]([O-])([O-])=O" xsd:string [Term] id: CHEBI:35169 name: dihydrogenvanadate namespace: chebi_ontology def: "A monovalent inorganic anion that consists of vanadic acid where one of the three OH groups has been deprotonated." [] subset: 3_STAR synonym: "[V(OH)2O2](-)" RELATED [MolBase] synonym: "[VO2(OH)2](-)" RELATED [IUPAC] synonym: "dihydrogen(tetraoxidovanadate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidovanadate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2VO4(-)" RELATED [IUPAC] synonym: "vanadate" RELATED [UniProt] xref: Gmelin:2109 {source="Gmelin"} xref: MolBase:53 is_a: CHEBI:30528 ! vanadium oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: has_role CHEBI:23357 ! cofactor relationship: is_conjugate_acid_of CHEBI:35168 ! hydrogenvanadate relationship: is_conjugate_base_of CHEBI:27273 ! vanadic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GFEYTWVSRDLPLE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.95498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.93981" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]O[V]([O-])(=O)O[H]" xsd:string [Term] id: CHEBI:35174 name: vanadium oxide namespace: chebi_ontology subset: 3_STAR synonym: "vanadium oxides" RELATED [ChEBI] is_a: CHEBI:133331 ! metal oxide is_a: CHEBI:27275 ! vanadium molecular entity [Term] id: CHEBI:35175 name: sulfate salt is_a: CHEBI:24866 ! salt is_a: CHEBI:26820 ! sulfates property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35179 name: 2-oxo monocarboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:70795 def: "An oxo monocarboxylic acid anion in which the oxo group is located at the 2-position." [] subset: 3_STAR synonym: "2-oxo monocarboxylate" RELATED [ChEBI] synonym: "2-oxo monocarboxylic acid anions" RELATED [ChEBI] synonym: "a 2-oxocarboxylate" RELATED [UniProt] xref: MetaCyc:2-Oxo-carboxylates {source="SUBMITTER"} xref: PMID:10850983 {source="SUBMITTER"} is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35910 ! 2-oxo monocarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.98474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C([*])=O" xsd:string [Term] id: CHEBI:35186 name: terpene namespace: chebi_ontology def: "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2]." [] subset: 3_STAR synonym: "Terpen" RELATED [ChEBI] synonym: "terpene" EXACT [IUPAC] synonym: "terpenes" EXACT IUPAC_NAME [IUPAC] synonym: "terpenes" RELATED [IUPAC] synonym: "terpeno" RELATED [IUPAC] synonym: "terpenos" RELATED [IUPAC] is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:24913 ! isoprenoid 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:35187 name: monoterpene namespace: chebi_ontology def: "A C10 terpene." [] subset: 3_STAR synonym: "Monoterpen" RELATED [ChEBI] synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "monoterpenes" RELATED [IUPAC] synonym: "monoterpeno" RELATED [IUPAC] synonym: "monoterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35188 name: hemiterpene namespace: chebi_ontology def: "A C5 terpene." [] subset: 3_STAR synonym: "Hemiterpen" RELATED [ChEBI] synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "hemiterpenes" RELATED [IUPAC] synonym: "hemiterpeno" RELATED [IUPAC] synonym: "hemiterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35189 name: sesquiterpene namespace: chebi_ontology def: "A C15 terpene." [] subset: 3_STAR synonym: "Sesquiterpen" RELATED [ChEBI] synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "sesquiterpenes" RELATED [IUPAC] synonym: "sesquiterpeno" RELATED [IUPAC] synonym: "sesquiterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35190 name: diterpene namespace: chebi_ontology def: "A C20 terpene." [] subset: 3_STAR synonym: "Diterpen" RELATED [ChEBI] synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "diterpenes" RELATED [IUPAC] synonym: "diterpeno" RELATED [IUPAC] synonym: "diterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35191 name: triterpene namespace: chebi_ontology def: "A C30 terpene." [] subset: 3_STAR synonym: "Triterpen" RELATED [ChEBI] synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "triterpenes" RELATED [IUPAC] synonym: "triterpeno" RELATED [IUPAC] synonym: "triterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene [Term] id: CHEBI:35193 name: tetraterpene namespace: chebi_ontology def: "A C40 terpene." [] subset: 3_STAR synonym: "tetraterpenes" EXACT IUPAC_NAME [IUPAC] synonym: "tetraterpenes" RELATED [IUPAC] synonym: "tetraterpeno" RELATED [IUPAC] synonym: "tetraterpenos" RELATED [IUPAC] is_a: CHEBI:35186 ! terpene 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:35194 name: isoprene namespace: chebi_ontology def: "A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds." [] subset: 3_STAR synonym: "2-Methyl-1,3-butadiene" RELATED [KEGG_COMPOUND] synonym: "2-methyl-1,3-butadiene" RELATED [ChemIDplus] synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylbutadiene" RELATED [NIST_Chemistry_WebBook] synonym: "2-methyldivinyl" RELATED [ChemIDplus] synonym: "beta-methylbivinyl" RELATED [NIST_Chemistry_WebBook] synonym: "CH2=C(CH3)CH=CH2" RELATED [IUPAC] synonym: "isopentadiene" RELATED [NIST_Chemistry_WebBook] synonym: "Isopren" RELATED [ChEBI] synonym: "isoprene" EXACT [UniProt] synonym: "isoprene" EXACT [IUPAC] synonym: "isopreno" RELATED [IUPAC] synonym: "isoterpene" RELATED [ChEBI] xref: Beilstein:969158 {source="Beilstein"} xref: CAS:78-79-5 {source="KEGG COMPOUND"} xref: CAS:78-79-5 {source="ChemIDplus"} xref: CAS:78-79-5 {source="NIST Chemistry WebBook"} xref: Gmelin:1768 {source="Gmelin"} xref: KEGG:C16521 xref: MetaCyc:CPD-9436 xref: PMID:17921528 {source="Europe PMC"} xref: PMID:19011917 {source="Europe PMC"} xref: PMID:8690002 {source="Europe PMC"} xref: Reaxys:969158 {source="Reaxys"} xref: Wikipedia:Isoprene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:33646 ! alkadiene is_a: CHEBI:35188 ! hemiterpene 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 "C5H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRHGJUQNOFWUDK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.11702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=C)C=C" xsd:string [Term] id: CHEBI:35195 name: surfactant namespace: chebi_ontology def: "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces." [] subset: 3_STAR synonym: "surface active agent" RELATED [IUPAC] synonym: "surfactant" EXACT IUPAC_NAME [IUPAC] synonym: "surfactants" RELATED [ChEBI] is_a: CHEBI:63046 ! emulsifier [Term] id: CHEBI:35196 name: nitrogen oxide namespace: chebi_ontology subset: 3_STAR synonym: "nitrogen oxides" RELATED [ChEBI] synonym: "oxides of nitrogen" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:51143 ! nitrogen molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35202 name: molybdenum coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "molybdenum coordination compounds" RELATED [ChEBI] synonym: "molybdenum coordination entities" RELATED [ChEBI] is_a: CHEBI:25370 ! molybdenum molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35204 name: tracer namespace: chebi_ontology def: "A role played by a foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently." [] subset: 3_STAR synonym: "tracer" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33232 ! application relationship: has_part CHEBI:35209 ! label [Term] id: CHEBI:35208 name: physical tracer namespace: chebi_ontology def: "A physical tracer is one that is attached by physical means to the object being traced." [] subset: 3_STAR synonym: "physical tracer" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35204 ! tracer [Term] id: CHEBI:35209 name: label namespace: chebi_ontology def: "A role played by a part of a molecular entity distinguishable by the observer but not by the system and used to identify a tracer." [] subset: 3_STAR synonym: "label" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33232 ! application [Term] id: CHEBI:35219 name: plant growth retardant namespace: chebi_ontology alt_id: CHEBI:26154 alt_id: CHEBI:26156 subset: 3_STAR synonym: "plant growth inhibitor" RELATED [ChEBI] synonym: "plant growth inhibitors" RELATED [ChEBI] synonym: "plant growth retardants" RELATED [ChEBI] is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:35221 name: antimetabolite namespace: chebi_ontology def: "A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization." [] subset: 3_STAR synonym: "antimetabolite" EXACT IUPAC_NAME [IUPAC] synonym: "antimetabolites" RELATED [ChEBI] xref: Wikipedia:Antimetabolite is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:35222 name: inhibitor namespace: chebi_ontology def: "A substance that diminishes the rate of a chemical reaction." [] subset: 3_STAR synonym: "inhibidor" RELATED [ChEBI] synonym: "inhibiteur" RELATED [ChEBI] synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC] synonym: "inhibitors" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:35223 name: catalyst namespace: chebi_ontology def: "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction." [] subset: 3_STAR synonym: "catalizador" RELATED [ChEBI] synonym: "catalyseur" RELATED [ChEBI] synonym: "catalyst" EXACT IUPAC_NAME [IUPAC] synonym: "Katalysator" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:35224 name: effector namespace: chebi_ontology def: "A small molecule which increases (activator) or decreases (inhibitor) the activity of an (allosteric) enzyme by binding to the enzyme at the regulatory site (which is different from the substrate-binding catalytic site)." [] subset: 3_STAR synonym: "effector" EXACT IUPAC_NAME [IUPAC] synonym: "enzyme modulator" RELATED [ChEBI] xref: Wikipedia:Effector_(biology) is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:35227 name: 4-nitrotoluene namespace: chebi_ontology alt_id: CHEBI:20461 alt_id: CHEBI:33097 alt_id: CHEBI:34431 def: "A mononitrotoluene that consists of toluene bearing a nitro substituent at the 4-position." [] subset: 3_STAR synonym: "1-Methyl-4-nitrobenzene" RELATED [KEGG_COMPOUND] synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "4-methylnitrobenzene" RELATED [ChemIDplus] synonym: "4-Nitrotoluene" EXACT [KEGG_COMPOUND] synonym: "4-nitrotoluene" EXACT [UniProt] synonym: "4-Nitrotoluol" RELATED [ChemIDplus] synonym: "p-methylnitrobenzene" RELATED [ChemIDplus] synonym: "p-nitrotoluene" RELATED [ChemIDplus] synonym: "para-Nitrotoluol" RELATED [ChemIDplus] synonym: "PNT" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1906911 {source="Beilstein"} xref: CAS:99-99-0 {source="KEGG COMPOUND"} xref: CAS:99-99-0 {source="NIST Chemistry WebBook"} xref: CAS:99-99-0 {source="ChemIDplus"} xref: Gmelin:26926 {source="Gmelin"} xref: KEGG:C14394 xref: PMID:21895789 {source="Europe PMC"} xref: PMID:23389716 {source="Europe PMC"} xref: PMID:9139924 {source="Europe PMC"} xref: Reaxys:1906911 {source="Reaxys"} is_a: CHEBI:63171 ! mononitrotoluene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZPTVNYMJQHSSEA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.13600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:35230 name: fossil fuel namespace: chebi_ontology def: "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth." [] subset: 3_STAR synonym: "fossil fuel" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33292 ! fuel [Term] id: CHEBI:35235 name: L-cysteine zwitterion namespace: chebi_ontology subset: 3_STAR synonym: "(2R)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI] synonym: "(2R)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-cysteine" RELATED [UniProt] synonym: "L-cysteine zwitterion" EXACT [IUPAC] xref: Gmelin:49993 {source="Gmelin"} is_a: CHEBI:35237 ! cysteine zwitterion relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:35236 ! D-cysteine zwitterion relationship: is_tautomer_of CHEBI:17561 ! L-cysteine 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 "121.15922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.01975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CS)C([O-])=O" xsd:string [Term] id: CHEBI:35236 name: D-cysteine zwitterion namespace: chebi_ontology subset: 3_STAR synonym: "(2S)-2-ammonio-3-mercaptopropanoate" RELATED [ChEBI] synonym: "(2S)-2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-cysteine" RELATED [UniProt] synonym: "D-cysteine zwitterion" EXACT [IUPAC] xref: Gmelin:2352354 {source="Gmelin"} is_a: CHEBI:35237 ! cysteine zwitterion relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:35235 ! L-cysteine zwitterion relationship: is_tautomer_of CHEBI:16375 ! D-cysteine 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 "[NH3+][C@H](CS)C([O-])=O" xsd:string [Term] id: CHEBI:35237 name: cysteine zwitterion namespace: chebi_ontology subset: 3_STAR synonym: "(+)H3N-CH(CH2SH)-COO(-)" RELATED [ChEBI] synonym: "2-ammonio-3-mercaptopropanoate" RELATED [ChEBI] synonym: "2-ammonio-3-sulfanylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "cysteine zwitterion" EXACT [IUPAC] xref: Gmelin:49992 {source="Gmelin"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:15356 ! cysteine 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 "[NH3+]C(CS)C([O-])=O" xsd:string [Term] id: CHEBI:35238 name: amino acid zwitterion namespace: chebi_ontology def: "The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group." [] subset: 3_STAR synonym: "amino acid zwitterion" EXACT [ChEBI] is_a: CHEBI:27369 ! zwitterion [Term] id: CHEBI:35255 name: chloroform namespace: chebi_ontology alt_id: CHEBI:23143 alt_id: CHEBI:34628 def: "A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines." [] subset: 3_STAR synonym: "1,1,1-trichloromethane" RELATED [ChemIDplus] synonym: "CHCl3" RELATED [IUPAC] synonym: "Chloroform" EXACT [KEGG_COMPOUND] synonym: "chloroform" EXACT IUPAC_NAME [IUPAC] synonym: "chloroforme" RELATED [ChemIDplus] synonym: "chloroformium pro narcosi" RELATED [ChEBI] synonym: "Trichlormethan" RELATED [NIST_Chemistry_WebBook] synonym: "trichloromethane" RELATED [ChEBI] synonym: "trichloromethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1731042 {source="ChemIDplus"} xref: CAS:67-66-3 {source="KEGG COMPOUND"} xref: CAS:67-66-3 {source="ChemIDplus"} xref: CAS:67-66-3 {source="NIST Chemistry WebBook"} xref: Drug_Central:4363 {source="DrugCentral"} xref: Gmelin:1837 {source="Gmelin"} xref: HMDB:HMDB0029596 xref: KEGG:C13827 xref: LINCS:LSM-37229 xref: MetaCyc:CPD-843 xref: PDBeChem:MCH xref: PMID:10379014 {source="Europe PMC"} xref: PMID:15583552 {source="Europe PMC"} xref: PMID:20051454 {source="Europe PMC"} xref: PMID:21850127 {source="Europe PMC"} xref: PMID:23093177 {source="Europe PMC"} xref: PMID:8476536 {source="Europe PMC"} xref: PMID:8625290 {source="Europe PMC"} xref: Reaxys:1731042 {source="Reaxys"} xref: UM-BBD_compID:c0595 {source="UM-BBD"} xref: Wikipedia:Chloroform is_a: CHEBI:23148 ! chloromethanes relationship: has_role CHEBI:35470 ! central nervous system drug relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:48355 ! non-polar 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 "CHCl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHCl3/c2-1(3)4/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEDRZPFGACZZDS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.37674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.91438" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:35259 name: benzofurans namespace: chebi_ontology alt_id: CHEBI:22721 subset: 3_STAR is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:35267 name: quaternary ammonium ion namespace: chebi_ontology alt_id: CHEBI:26470 alt_id: CHEBI:8693 def: "A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups." [] subset: 3_STAR synonym: "a quaternary ammonium" RELATED [UniProt] synonym: "Quaternary amine" RELATED [KEGG_COMPOUND] synonym: "quaternary ammonium" RELATED [UniProt] synonym: "quaternary ammonium ion" EXACT IUPAC_NAME [IUPAC] synonym: "quaternary ammonium ions" RELATED [ChEBI] xref: KEGG:C06703 is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.00670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*][N+]([*])([*])[*]" xsd:string [Term] id: CHEBI:35273 name: quaternary ammonium salt namespace: chebi_ontology alt_id: CHEBI:26468 alt_id: CHEBI:35268 def: "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups." [] subset: 3_STAR synonym: "quaternary ammonium compound" RELATED [ChEBI] synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC] synonym: "quaternary ammonium salt" EXACT [ChEBI] synonym: "quaternary ammonium salts" RELATED [ChEBI] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:46850 ! organoammonium salt [Term] id: CHEBI:35274 name: ammonium ion derivative namespace: chebi_ontology def: "A derivative of ammonium, NH4(+), in which one (or more) of the hydrogens bonded to the nitrogen have been replaced with univalent organyl groups. The substituting carbon of the organyl group must not itself be directly attached to a heteroatom (thereby excluding protonated amides, hemiaminals, etc)." [] subset: 3_STAR synonym: "ammonium ion derivatives" RELATED [ChEBI] synonym: "ammonium ions" RELATED [ChEBI] synonym: "azanium ion derivative" RELATED [ChEBI] synonym: "azanium ion derivatives" RELATED [ChEBI] synonym: "azanium ions" RELATED [ChEBI] is_a: CHEBI:33702 ! polyatomic cation is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_parent_hydride CHEBI:28938 ! ammonium property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35275 name: S-glycosyl compound namespace: chebi_ontology alt_id: CHEBI:22048 alt_id: CHEBI:33577 def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and a S atom bound to a carbon atom, thus creating a C-S bond." [] subset: 3_STAR synonym: "S-glycoside" RELATED [ChEBI] synonym: "S-glycosides" RELATED [ChEBI] synonym: "S-glycosyl compound" EXACT [ChEBI] synonym: "S-glycosyl compounds" RELATED [ChEBI] synonym: "thioglycoside" RELATED [JCBN] synonym: "thioglycosides" RELATED [JCBN] is_a: CHEBI:59793 ! monothioacetal is_a: CHEBI:63161 ! glycosyl compound is_a: CHEBI:73754 ! thiosugar [Term] id: CHEBI:35276 name: ammonium compound namespace: chebi_ontology def: "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups." [] subset: 3_STAR synonym: "ammonium compounds" RELATED [ChEBI] synonym: "ammonium compounds" RELATED [IUPAC] synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:35274 ! ammonium ion derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35281 name: onium betaine namespace: chebi_ontology def: "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] subset: 3_STAR synonym: "betaines" EXACT IUPAC_NAME [IUPAC] synonym: "onium betaines" RELATED [ChEBI] is_a: CHEBI:27369 ! zwitterion [Term] id: CHEBI:35284 name: ammonium betaine namespace: chebi_ontology def: "Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." [] subset: 3_STAR synonym: "ammonium betaines" RELATED [ChEBI] is_a: CHEBI:26469 ! quaternary nitrogen compound is_a: CHEBI:35281 ! onium betaine [Term] id: CHEBI:35286 name: iminium ion namespace: chebi_ontology def: "Cations of structure R2C=N(+)R2." [] subset: 3_STAR synonym: "iminium cations" RELATED [ChEBI] synonym: "iminium ion" EXACT [ChEBI] synonym: "iminium ions" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:35287 name: acylcholine namespace: chebi_ontology alt_id: CHEBI:13245 alt_id: CHEBI:22227 alt_id: CHEBI:2463 def: "A choline ester formed from choline and a carboxylic acid." [] subset: 3_STAR synonym: "acylcholines" RELATED [ChEBI] synonym: "an acylcholine" RELATED [UniProt] xref: KEGG:C01777 is_a: CHEBI:35267 ! quaternary ammonium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H13NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.17290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.09463" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOC([*])=O" xsd:string [Term] id: CHEBI:35290 name: 1,2-dichlorobenzene namespace: chebi_ontology alt_id: CHEBI:32498 alt_id: CHEBI:34045 def: "A dichlorobenzene carrying chloro substituents at positions 1 and 2." [] subset: 3_STAR synonym: "1,2-dichlorbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,2-Dichlorobenzene" EXACT [KEGG_COMPOUND] synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "2-dichlorobenzene" RELATED [ChemIDplus] synonym: "o-dichlorbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "o-dichlorbenzol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Dichlorobenzene" RELATED [KEGG_COMPOUND] synonym: "o-dichlorobenzol" RELATED [NIST_Chemistry_WebBook] synonym: "ODB" RELATED [NIST_Chemistry_WebBook] synonym: "ODCB" RELATED [NIST_Chemistry_WebBook] synonym: "ortho-dichlorobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "orthodichlorobenzol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:606078 {source="Beilstein"} xref: CAS:95-50-1 {source="NIST Chemistry WebBook"} xref: CAS:95-50-1 {source="ChemIDplus"} xref: CAS:95-50-1 {source="KEGG COMPOUND"} xref: Gmelin:82493 {source="Gmelin"} xref: KEGG:C14328 xref: MetaCyc:O-DICHLOROBENZENE xref: PDBeChem:YAN xref: PMID:10048141 {source="Europe PMC"} xref: PMID:10698672 {source="Europe PMC"} xref: PMID:14168435 {source="Europe PMC"} xref: PMID:15792297 {source="Europe PMC"} xref: PMID:22165224 {source="Europe PMC"} xref: Reaxys:606078 {source="Reaxys"} xref: Wikipedia:1\,2-Dichlorobenzene is_a: CHEBI:23697 ! dichlorobenzene 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 "C6H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFFLAFLAYFXFSW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.00136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccccc1Cl" xsd:string [Term] id: CHEBI:35291 name: all-trans-retinoate namespace: chebi_ontology alt_id: CHEBI:26535 def: "A retinoate that is the conjugate base of all-trans-retinoic acid." [] 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-tetraenoate" EXACT IUPAC_NAME [IUPAC] synonym: "all-trans-Retinoate" EXACT [KEGG_COMPOUND] synonym: "all-trans-retinoate" EXACT [UniProt] synonym: "Retinoate" RELATED [KEGG_COMPOUND] xref: MetaCyc:RETINOATE is_a: CHEBI:15036 ! retinoate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15367 ! all-trans-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/b9-6+,12-11+,15-8+,16-14+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SHGAZHPCJJPHSC-YCNIQYBTSA-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=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O" xsd:string [Term] id: CHEBI:35293 name: fused compound namespace: chebi_ontology subset: 3_STAR synonym: "fused compounds" RELATED [ChEBI] synonym: "fused polycyclic compounds" RELATED [ChEBI] synonym: "fused-ring polycyclic compound" RELATED [ChEBI] synonym: "fused-ring polycyclic compounds" RELATED [ChEBI] synonym: "polycyclic fused-ring compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:35294 name: carbopolycyclic compound namespace: chebi_ontology def: "A polyclic compound in which all of the ring members are carbon atoms." [] subset: 3_STAR synonym: "carbopolycyclic compounds" RELATED [ChEBI] is_a: CHEBI:33598 ! carbocyclic compound is_a: CHEBI:35295 ! homopolycyclic compound [Term] id: CHEBI:35295 name: homopolycyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "homopolycyclic compounds" RELATED [ChEBI] is_a: CHEBI:33597 ! homocyclic compound is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:35296 name: ortho-fused polycyclic arene namespace: chebi_ontology subset: 3_STAR synonym: "ortho-fused polycyclic arenes" RELATED [ChEBI] is_a: CHEBI:33848 ! polycyclic arene is_a: CHEBI:35427 ! ortho-fused polycyclic hydrocarbon [Term] id: CHEBI:35297 name: acene namespace: chebi_ontology def: "A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement." [] subset: 3_STAR synonym: "Acen" RELATED [ChEBI] synonym: "acene" EXACT [IUPAC] synonym: "acenes" EXACT IUPAC_NAME [IUPAC] synonym: "Azen" RELATED [ChEBI] synonym: "polyacenes" RELATED [ChEBI] xref: Wikipedia:Acene is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:51269 ! acenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8.(C4H2)n" xsd:string [Term] id: CHEBI:35298 name: anthracene namespace: chebi_ontology alt_id: CHEBI:29862 alt_id: CHEBI:34538 alt_id: CHEBI:40737 def: "An ortho-fused tricyclic hydrocarbon comprising three fused benzene rings." [] subset: 3_STAR synonym: "ANTHRACENE" EXACT [PDBeChem] synonym: "Anthracene" EXACT [KEGG_COMPOUND] synonym: "anthracene" EXACT IUPAC_NAME [IUPAC] synonym: "Anthrazen" RELATED [ChEBI] xref: Beilstein:1905429 {source="Beilstein"} xref: CAS:120-12-7 {source="ChemIDplus"} xref: CAS:120-12-7 {source="NIST Chemistry WebBook"} xref: CAS:120-12-7 {source="KEGG COMPOUND"} xref: DrugBank:DB07372 xref: Gmelin:67837 {source="Gmelin"} xref: KEGG:C14315 xref: PDBeChem:AN3 xref: PMID:17257678 {source="Europe PMC"} xref: PMID:18565569 {source="Europe PMC"} xref: PMID:19162536 {source="Europe PMC"} xref: PMID:7561049 {source="Europe PMC"} xref: PPDB:40 xref: Reaxys:1905429 {source="Reaxys"} xref: Wikipedia:Anthracene is_a: CHEBI:35297 ! acene is_a: CHEBI:37089 ! ortho-fused tricyclic hydrocarbon is_a: CHEBI:46955 ! anthracenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWPLVEDNUUSJAV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.22920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2cc3ccccc3cc2c1" xsd:string [Term] id: CHEBI:35300 name: ortho- and peri-fused polycyclic arene namespace: chebi_ontology subset: 3_STAR synonym: "ortho- and peri-fused polycyclic arenes" RELATED [ChEBI] is_a: CHEBI:33639 ! ortho- and peri-fused compound is_a: CHEBI:33848 ! polycyclic arene [Term] id: CHEBI:35312 name: pentoside namespace: chebi_ontology subset: 3_STAR synonym: "pentoside" EXACT [ChEBI] synonym: "pentosides" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35313 name: hexoside namespace: chebi_ontology subset: 3_STAR synonym: "hexoside" EXACT [ChEBI] synonym: "hexosides" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35315 name: deoxy hexoside namespace: chebi_ontology subset: 3_STAR synonym: "deoxy hexoside" EXACT [ChEBI] synonym: "deoxy hexosides" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:35324 name: hydrazinium(1+) namespace: chebi_ontology subset: 3_STAR synonym: "diazanium" EXACT IUPAC_NAME [IUPAC] synonym: "H2NNH3(+)" RELATED [IUPAC] synonym: "hydrazinium" EXACT IUPAC_NAME [IUPAC] synonym: "N2H5(+)" RELATED [IUPAC] xref: Gmelin:183 {source="Gmelin"} is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:15571 ! hydrazine relationship: is_conjugate_base_of CHEBI:35325 ! hydrazinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H5N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4N2/c1-2/h1-2H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAKJQQAXSVQMHS-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.05318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.04472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[NH3+]" xsd:string [Term] id: CHEBI:35325 name: hydrazinium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC] synonym: "H3NNH3(2+)" RELATED [IUPAC] synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:186 {source="Gmelin"} is_a: CHEBI:35106 ! nitrogen hydride relationship: is_conjugate_acid_of CHEBI:35324 ! hydrazinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H6N2/c1-2/h1-2H3/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIDREYHESYMPRP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.06112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.05200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][NH3+]" xsd:string [Term] id: CHEBI:35337 name: central nervous system stimulant namespace: chebi_ontology def: "Any drug that enhances the activity of the central nervous system." [] subset: 3_STAR synonym: "analeptic" RELATED [ChEBI] synonym: "analeptic agent" RELATED [ChEBI] synonym: "analeptic drug" RELATED [ChEBI] synonym: "analeptics" RELATED [ChEBI] synonym: "central nervous system stimulant" EXACT [ChEBI] synonym: "central stimulant" RELATED [ChEBI] synonym: "CNS stimulant" RELATED [ChEBI] xref: Wikipedia:Central_nervous_system_stimulants is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35338 name: amphetamines namespace: chebi_ontology def: "Amines that constitute a class of central nervous system stimulants based on the structure of the parent amphetamine 1-phenylpropan-2-amine." [] subset: 3_STAR synonym: "amphetamine drug" RELATED [ChEBI] is_a: CHEBI:32952 ! amine relationship: has_role CHEBI:35337 ! central nervous system stimulant [Term] id: CHEBI:35340 name: methamphetamine hydrochloride namespace: chebi_ontology def: "A hydrochloride having methamphetamine as the base component." [] subset: 3_STAR synonym: "(+)-methamphetamine hydrochloride" RELATED [ChEBI] synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" RELATED [ChemIDplus] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-methamphetamine hydrochloride" RELATED [ChEBI] synonym: "d-methaphetamine hydrochloride" RELATED [ChemIDplus] synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus] synonym: "methamphetamine hydrogen chloride" RELATED [ChEBI] synonym: "methamphetaminium chloride" RELATED [ChemIDplus] xref: Beilstein:5125268 {source="Beilstein"} xref: CAS:51-57-0 {source="ChemIDplus"} xref: Reaxys:5125268 {source="Reaxys"} is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:132297 ! methamphetamine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16ClN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWXDDNPPQUTEOV-FVGYRXGTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "185.69400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "185.09713" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl.CN[C@@H](C)Cc1ccccc1" xsd:string [Term] id: CHEBI:35341 name: steroid namespace: chebi_ontology alt_id: CHEBI:13687 alt_id: CHEBI:26768 alt_id: CHEBI:9263 def: "Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from squalene which is a triterpene." [] subset: 3_STAR synonym: "a steroid" RELATED [UniProt] synonym: "Steroid" EXACT [KEGG_COMPOUND] synonym: "steroids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00377 xref: MetaCyc:Steroids is_a: CHEBI:18059 ! lipid is_a: CHEBI:51958 ! organic polycyclic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H31R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "259.450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.24258" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35342 name: 17alpha-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:13585 alt_id: CHEBI:19174 alt_id: CHEBI:782 def: "The alpha-stereoisomer of 17-hydroxy steroid." [] subset: 3_STAR synonym: "17-alpha-Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "17alpha-hydroxy steroids" RELATED [ChEBI] xref: KEGG:C03336 is_a: CHEBI:36838 ! 17-hydroxy steroid [Term] id: CHEBI:35343 name: 17beta-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:19176 alt_id: CHEBI:794 def: "A 17-hydroxy steroid in which the hydroxy group at position 17 has a beta-configuration." [] subset: 3_STAR synonym: "17beta-hydroxy steroids" RELATED [ChEBI] synonym: "17beta-hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "17beta-hydroxysteroids" RELATED [ChEBI] synonym: "a 17beta-hydroxy steroid" RELATED [UniProt] xref: KEGG:C03051 xref: MetaCyc:17-beta-Hydroxysteroids is_a: CHEBI:36838 ! 17-hydroxy steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H29OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "261.423" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.22184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC12CCC3C(CCC4CCCCC34[*])C1CC[C@@H]2O" xsd:string [Term] id: CHEBI:35344 name: 21-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:1300 alt_id: CHEBI:13596 alt_id: CHEBI:19803 subset: 3_STAR synonym: "21-hydroxy steroids" RELATED [ChEBI] synonym: "21-Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "21-hydroxysteroids" RELATED [ChEBI] xref: KEGG:C02506 is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:35346 name: 11beta-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:13774 alt_id: CHEBI:19134 alt_id: CHEBI:738 def: "Any 11-hydroxy steroid in which the hydroxy group at position 11 has beta- configuration." [] subset: 3_STAR synonym: "11beta-hydroxy steroids" RELATED [ChEBI] synonym: "11beta-Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "11beta-hydroxysteroids" RELATED [ChEBI] synonym: "an 11beta-hydroxysteroid" RELATED [UniProt] xref: KEGG:C01058 is_a: CHEBI:36841 ! 11-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 "C12(CCCCC1CCC3C2[C@H](CC4(C3CCC4*)C)O)C" xsd:string [Term] id: CHEBI:35348 name: 3beta-sterol namespace: chebi_ontology alt_id: CHEBI:13609 alt_id: CHEBI:1725 alt_id: CHEBI:1726 alt_id: CHEBI:20248 def: "A sterol in which the hydroxy group at position 3 has beta- configuration." [] subset: 3_STAR synonym: "3beta-hydroxysteroids" RELATED [ChEBI] synonym: "3beta-sterols" RELATED [ChEBI] is_a: CHEBI:15889 ! sterol 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 "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(CC[C@@H](C4)O)C" xsd:string [Term] id: CHEBI:35350 name: hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:24748 alt_id: CHEBI:5814 subset: 3_STAR synonym: "hydroxy steroids" RELATED [ChEBI] synonym: "Hydroxysteroid" RELATED [KEGG_COMPOUND] synonym: "hydroxysteroids" RELATED [ChEBI] xref: KEGG:C02159 is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:35341 ! steroid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35352 name: organonitrogen compound namespace: chebi_ontology def: "Any heteroorganic entity containing at least one carbon-nitrogen bond." [] subset: 3_STAR synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC] synonym: "organonitrogens" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:51143 ! nitrogen molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35356 name: dicarboximide namespace: chebi_ontology def: "An imide in which the two acyl substituents on nitrogen are carboacyl groups." [] subset: 3_STAR synonym: "dicarboximides" RELATED [ChEBI] is_a: CHEBI:24782 ! imide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2NO2R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "70.027" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.99290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N(C([*])=O)C([*])=O" xsd:string [Term] id: CHEBI:35358 name: sulfonamide namespace: chebi_ontology def: "An amide of a sulfonic acid RS(=O)2NR'2." [] subset: 3_STAR synonym: "sulfonamides" EXACT IUPAC_NAME [IUPAC] synonym: "sulfonamides" RELATED [ChEBI] xref: PMID:11498380 {source="Europe PMC"} xref: PMID:2434548 {source="Europe PMC"} xref: PMID:26811268 {source="Europe PMC"} xref: PMID:26832216 {source="Europe PMC"} xref: Wikipedia:Sulfonamide is_a: CHEBI:33256 ! primary amide is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:33552 ! sulfonic acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO2SR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.07100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.96497" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]S(=O)(=O)N([*])[*]" xsd:string [Term] id: CHEBI:35359 name: carboxamidine namespace: chebi_ontology def: "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom." [] subset: 3_STAR synonym: "Amidines" RELATED [KEGG_COMPOUND] synonym: "carboxamidines" EXACT IUPAC_NAME [IUPAC] synonym: "carboxamidines" RELATED [ChEBI] xref: KEGG:C06060 is_a: CHEBI:2634 ! amidine is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:35362 name: hydrazide namespace: chebi_ontology def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H). (IUPAC)." [] subset: 3_STAR synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC] synonym: "hydrazides" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:35363 name: carbohydrazide namespace: chebi_ontology def: "A hydrazide consisting of hydrazine carrying one or more carboacyl groups." [] subset: 3_STAR synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrazides" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:35362 ! hydrazide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN2OR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "56.024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "56.00106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N(C(*)=O)(N(*)*)*" xsd:string [Term] id: CHEBI:35366 name: fatty acid namespace: chebi_ontology alt_id: CHEBI:13633 alt_id: CHEBI:24024 alt_id: CHEBI:4984 def: "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids." [] comment: LanguaL term definition: Food additive; technological purpose(s): antifoaming agent. foam stabilizer, glazing agent. subset: 3_STAR synonym: "acide gras" RELATED [ChEBI] synonym: "acides gras" RELATED [ChemIDplus] synonym: "acido graso" RELATED [ChEBI] synonym: "acidos grasos" RELATED [ChEBI] synonym: "Fatty acid" EXACT [KEGG_COMPOUND] synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC] synonym: "fatty acids" RELATED [ChEBI] synonym: "Fettsaeure" RELATED [ChEBI] synonym: "Fettsaeuren" RELATED [ChEBI] xref: Codex:\:570 xref: Europe:\:570 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3098 xref: KEGG:C00162 xref: PMID:14287444 {source="Europe PMC"} xref: PMID:14300208 {source="Europe PMC"} xref: PMID:14328676 {source="Europe PMC"} xref: Wikipedia:Fatty_acid is_a: CHEBI:18059 ! lipid is_a: CHEBI:25384 ! monocarboxylic acid is_a: FOODON:03412972 ! food additive relationship: is_conjugate_acid_of CHEBI:28868 ! 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 "45.01740" 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 property_value: IAO:0000118 "fatty acids" 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:35367 name: thiocarboxylic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "thiocarboxylates" RELATED [ChEBI] synonym: "thiocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:35381 name: monosaccharide namespace: chebi_ontology alt_id: CHEBI:25407 alt_id: CHEBI:6984 def: "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group." [] subset: 3_STAR synonym: "monosacarido" RELATED [ChEBI] synonym: "monosacaridos" RELATED [IUPAC] synonym: "Monosaccharid" RELATED [ChEBI] synonym: "Monosaccharide" EXACT [KEGG_COMPOUND] synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC] synonym: "Monosacharid" RELATED [ChEBI] xref: KEGG:C06698 is_a: CHEBI:16646 ! carbohydrate 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:35401 name: chromium oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "chromium oxoacid" EXACT [ChEBI] synonym: "chromium oxoacids" RELATED [ChEBI] synonym: "oxoacids of chromium" RELATED [ChEBI] is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:36265 ! transition element oxoacid [Term] id: CHEBI:35402 name: chromium oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "chromium oxoanion" EXACT [ChEBI] synonym: "chromium oxoanions" RELATED [ChEBI] synonym: "oxoanions of chromium" RELATED [ChEBI] is_a: CHEBI:35403 ! chromium coordination entity is_a: CHEBI:35405 ! transition element oxoanion [Term] id: CHEBI:35403 name: chromium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "chromium coordination compounds" RELATED [ChEBI] synonym: "chromium coordination entities" RELATED [ChEBI] is_a: CHEBI:23237 ! chromium molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:35404 name: chromate(2-) namespace: chebi_ontology alt_id: CHEBI:23231 alt_id: CHEBI:29393 def: "A chromium oxoanion resulting from the removal of two protons from chromic acid." [] subset: 3_STAR synonym: "[CrO4](2-)" RELATED [MolBase] synonym: "chromate" EXACT IUPAC_NAME [IUPAC] synonym: "chromate" RELATED [UniProt] synonym: "chromate(VI)" RELATED [ChemIDplus] synonym: "CrO4(2-)" RELATED [IUPAC] synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxochromate(2-)" RELATED [IUPAC] synonym: "tetraoxochromate(VI)" RELATED [IUPAC] xref: CAS:11104-59-9 {source="ChemIDplus"} xref: CAS:13907-45-4 {source="ChemIDplus"} xref: Gmelin:2047 {source="Gmelin"} xref: MetaCyc:CPD-4422 xref: MolBase:125 xref: PMID:21804974 {source="Europe PMC"} xref: PMID:22805940 {source="Europe PMC"} xref: PMID:23430150 {source="Europe PMC"} xref: UM-BBD_compID:c0803 {source="UM-BBD"} xref: Wikipedia:Chromate_and_dichromate is_a: CHEBI:35402 ! chromium oxoanion is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:63248 ! oxidising agent relationship: is_conjugate_base_of CHEBI:33144 ! hydrogenchromate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CrO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cr.4O/q;;;2*-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCDOYSPFYFSLEW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.99370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.92126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][Cr]([O-])(=O)=O" xsd:string [Term] id: CHEBI:35405 name: transition element oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "transition element oxoanions" RELATED [ChEBI] synonym: "transition metal oxoanion" RELATED [ChEBI] synonym: "transition metal oxoanions" RELATED [ChEBI] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35406 ! oxoanion [Term] id: CHEBI:35406 name: oxoanion namespace: chebi_ontology alt_id: CHEBI:33274 alt_id: CHEBI:33436 def: "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen." [] subset: 3_STAR synonym: "oxoacid anions" RELATED [ChEBI] synonym: "oxoanion" EXACT [ChEBI] synonym: "oxoanions" RELATED [ChEBI] is_a: CHEBI:25741 ! oxide is_a: CHEBI:33273 ! polyatomic anion [Term] id: CHEBI:35410 name: primary diamine namespace: chebi_ontology alt_id: CHEBI:26264 alt_id: CHEBI:8408 def: "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups." [] subset: 3_STAR synonym: "Primary diamine" EXACT [KEGG_COMPOUND] synonym: "primary diamines" EXACT IUPAC_NAME [IUPAC] synonym: "primary diamines" RELATED [ChEBI] xref: KEGG:C02311 is_a: CHEBI:23666 ! diamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.03745" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[*]N" xsd:string [Term] id: CHEBI:35411 name: alkane-alpha,omega-diamine namespace: chebi_ontology alt_id: CHEBI:10204 alt_id: CHEBI:13775 alt_id: CHEBI:13808 alt_id: CHEBI:22316 alt_id: CHEBI:2577 def: "A primary diamine that is ethane or a higher alkane in which a hydrogen of each of the terminal methyl groups has been replaced by an amino group. H2NCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc." [] subset: 3_STAR synonym: "Alkane-alpha,omega-diamine" EXACT [KEGG_COMPOUND] synonym: "alkane-alpha,omega-diamines" RELATED [ChEBI] synonym: "alpha,omega-Diamine" RELATED [KEGG_COMPOUND] xref: KEGG:C02896 xref: KEGG:C03687 is_a: CHEBI:35410 ! primary diamine is_a: CHEBI:46687 ! diazaalkane relationship: is_conjugate_base_of CHEBI:70977 ! alkane-alpha,omega-diammonium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2)n.C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4N2(CH2)n" xsd:string [Term] id: CHEBI:35426 name: ortho-fused bicyclic arene namespace: chebi_ontology subset: 3_STAR synonym: "ortho-fused bicyclic arene" EXACT [ChEBI] synonym: "ortho-fused bicyclic arenes" RELATED [ChEBI] is_a: CHEBI:35296 ! ortho-fused polycyclic arene is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon [Term] id: CHEBI:35427 name: ortho-fused polycyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "ortho-fused polycyclic hydrocarbon" EXACT [ChEBI] synonym: "ortho-fused polycyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:33637 ! ortho-fused compound [Term] id: CHEBI:35428 name: ortho-fused bicyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "ortho-fused bicyclic hydrocarbon" EXACT [ChEBI] synonym: "ortho-fused bicyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:35436 name: D-glucoside namespace: chebi_ontology alt_id: CHEBI:21009 alt_id: CHEBI:4173 def: "Any glucoside in which the glycoside group is derived from D-glucose." [] subset: 3_STAR synonym: "a D-glucoside" RELATED [UniProt] synonym: "D-Glucoside" EXACT [KEGG_COMPOUND] synonym: "D-glucosides" RELATED [ChEBI] xref: KEGG:C01798 is_a: CHEBI:24278 ! glucoside property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H11O6R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "179.148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.05556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(OC([C@H](O)[C@H]([C@@H]1O)O)O*)CO" xsd:string [Term] id: CHEBI:35438 name: nickel coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "nickel coordination compounds" RELATED [ChEBI] synonym: "nickel coordination entities" RELATED [ChEBI] synonym: "nickel coordination entity" EXACT [ChEBI] is_a: CHEBI:33748 ! nickel molecular entity [Term] id: CHEBI:35441 name: antiinfective agent namespace: chebi_ontology def: "A substance used in the prophylaxis or therapy of infectious diseases." [] subset: 3_STAR synonym: "anti-infective agents" RELATED [ChEBI] synonym: "anti-infective drugs" RELATED [ChEBI] synonym: "antiinfective agents" RELATED [ChEBI] synonym: "antiinfective drug" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35442 name: antiparasitic agent namespace: chebi_ontology def: "A substance used to treat or prevent parasitic infections." [] subset: 3_STAR synonym: "antiparasitic drugs" RELATED [ChEBI] synonym: "antiparasitics" RELATED [ChEBI] synonym: "parasiticides" RELATED [ChEBI] xref: Wikipedia:Antiparasitic is_a: CHEBI:35441 ! antiinfective agent [Term] id: CHEBI:35443 name: anthelminthic drug namespace: chebi_ontology def: "Substance intended to kill parasitic worms (helminths)." [] subset: 3_STAR synonym: "anthelminthic" EXACT IUPAC_NAME [IUPAC] synonym: "anthelminthics" RELATED [ChEBI] synonym: "anthelmintic" RELATED [IUPAC] synonym: "anthelmintics" RELATED [ChEBI] synonym: "antihelminth" RELATED [ChEBI] synonym: "antihelmintico" RELATED [ChEBI] synonym: "vermifuge" RELATED [ChEBI] is_a: CHEBI:35442 ! antiparasitic agent [Term] id: CHEBI:35444 name: antinematodal drug namespace: chebi_ontology def: "A substance used in the treatment or control of nematode infestations." [] subset: 3_STAR synonym: "antinematodal agent" RELATED [ChEBI] synonym: "antinematodal drugs" RELATED [ChEBI] synonym: "antinematodals" RELATED [ChEBI] is_a: CHEBI:25491 ! nematicide is_a: CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:35445 name: 3,3',5,5'-tetrachlorobiphenyl namespace: chebi_ontology def: "A tetrachlorobiphenyl that is biphenyl in which both phenyl groups are substituted by chlorines at positions 3 and 5." [] subset: 3_STAR synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" RELATED [NIST_Chemistry_WebBook] synonym: "3,3',5,5'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus] synonym: "3,3',5,5'-tetrachlorodiphenyl" RELATED [ChemIDplus] synonym: "3,5,3',5'-tetrachlorobiphenyl" RELATED [ChemIDplus] xref: Beilstein:1964690 {source="Beilstein"} xref: CAS:33284-52-5 {source="ChemIDplus"} xref: CAS:33284-52-5 {source="NIST Chemistry WebBook"} 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/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UTMWFJSRHLYRPY-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 "Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1" xsd:string [Term] id: CHEBI:35446 name: chlorobiphenyl namespace: chebi_ontology def: "A chloroarene that consists of a biphenyl skeleton substituted by one or more chloro groups." [] subset: 3_STAR synonym: "chlorobiphenyls" RELATED [ChEBI] is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:36686 ! chloroarene [Term] id: CHEBI:35457 name: EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor namespace: chebi_ontology def: "An EC 3.4.15.* (peptidyl-dipeptidase) inhibitor that interferes with the action of peptidyl-dipeptidase A (EC 3.4.15.1)." [] subset: 3_STAR synonym: "ACE inhibitor" RELATED [ChEBI] synonym: "ACE inhibitors" RELATED [ChEBI] synonym: "angiotensin I-converting enzyme inhibitor" RELATED [ChEBI] synonym: "angiotensin I-converting enzyme inhibitors" RELATED [ChEBI] synonym: "angiotensin-converting enzyme inhibitor" RELATED [ChEBI] synonym: "angiotensin-converting enzyme inhibitors" RELATED [ChEBI] synonym: "carboxycathepsin inhibitor" RELATED [ChEBI] synonym: "carboxycathepsin inhibitors" RELATED [ChEBI] synonym: "DCP inhibitor" RELATED [ChEBI] synonym: "DCP inhibitors" RELATED [ChEBI] synonym: "dipeptidase inhibitor" RELATED [ChEBI] synonym: "dipeptidase inhibitors" RELATED [ChEBI] synonym: "dipeptide hydrolase inhibitor" RELATED [ChEBI] synonym: "dipeptide hydrolase inhibitors" RELATED [ChEBI] synonym: "dipeptidyl carboxypeptidase I inhibitor" RELATED [ChEBI] synonym: "dipeptidyl carboxypeptidase I inhibitors" RELATED [ChEBI] synonym: "dipeptidyl carboxypeptidase inhibitor" RELATED [ChEBI] synonym: "dipeptidyl carboxypeptidase inhibitors" RELATED [ChEBI] synonym: "EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.15.1 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.15.1 inhibitors" RELATED [ChEBI] synonym: "endothelial cell peptidyl dipeptidase inhibitor" RELATED [ChEBI] synonym: "endothelial cell peptidyl dipeptidase inhibitors" RELATED [ChEBI] synonym: "kininase II inhibitor" RELATED [ChEBI] synonym: "kininase II inhibitors" RELATED [ChEBI] synonym: "PDH inhibitor" RELATED [ChEBI] synonym: "PDH inhibitors" RELATED [ChEBI] synonym: "peptidase P inhibitor" RELATED [ChEBI] synonym: "peptidase P inhibitors" RELATED [ChEBI] synonym: "peptidyl dipeptidase A inhibitor" RELATED [ChEBI] synonym: "peptidyl dipeptidase A inhibitors" RELATED [ChEBI] synonym: "peptidyl dipeptidase I inhibitor" RELATED [ChEBI] synonym: "peptidyl dipeptidase I inhibitors" RELATED [ChEBI] synonym: "peptidyl dipeptidase-4 inhibitor" RELATED [ChEBI] synonym: "peptidyl dipeptidase-4 inhibitors" RELATED [ChEBI] synonym: "peptidyl dipeptide hydrolase inhibitor" RELATED [ChEBI] synonym: "peptidyl dipeptide hydrolase inhibitors" RELATED [ChEBI] synonym: "peptidyl-dipeptidase A (EC 3.4.15.1) inhibitor" RELATED [ChEBI] synonym: "peptidyl-dipeptidase A (EC 3.4.15.1) inhibitors" RELATED [ChEBI] synonym: "peptidyl-dipeptidase A inhibitor" RELATED [ChEBI] synonym: "peptidyl-dipeptidase A inhibitors" RELATED [ChEBI] synonym: "peptidyl-dipeptide hydrolase inhibitor" RELATED [ChEBI] synonym: "peptidyl-dipeptide hydrolase inhibitors" RELATED [ChEBI] synonym: "peptidyldipeptide hydrolase inhibitor" RELATED [ChEBI] synonym: "peptidyldipeptide hydrolase inhibitors" RELATED [ChEBI] xref: Wikipedia:ACE_inhibitor is_a: CHEBI:35674 ! antihypertensive agent is_a: CHEBI:76782 ! EC 3.4.15.* (peptidyl-dipeptidase) inhibitor [Term] id: CHEBI:35467 name: phosphorodiamide namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:17102 ! phosphoramide [Term] id: CHEBI:35468 name: triazene namespace: chebi_ontology subset: 3_STAR synonym: "1-triazene" RELATED [ChemIDplus] synonym: "triaz-1-ene" EXACT IUPAC_NAME [IUPAC] synonym: "triazene" EXACT [NIST_Chemistry_WebBook] xref: CAS:15056-34-5 {source="NIST Chemistry WebBook"} xref: CAS:15056-34-5 {source="ChemIDplus"} xref: Gmelin:49028 {source="Gmelin"} is_a: CHEBI:35106 ! nitrogen hydride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3N3/c1-3-2/h(H3,1,2)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AYNNSCRYTDRFCP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.04404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NN=N" xsd:string [Term] id: CHEBI:35469 name: antidepressant namespace: chebi_ontology def: "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions." [] subset: 3_STAR synonym: "antidepressant drugs" RELATED [ChEBI] synonym: "antidepressants" RELATED [ChEBI] synonym: "thymoanaleptics" RELATED [ChEBI] synonym: "thymoleptic drugs" RELATED [ChEBI] synonym: "thymoleptics" RELATED [ChEBI] is_a: CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:35470 name: central nervous system drug namespace: chebi_ontology def: "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system." [] subset: 3_STAR synonym: "central nervous system agents" RELATED [ChEBI] synonym: "CNS agent" RELATED [ChEBI] synonym: "CNS drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35471 name: psychotropic drug namespace: chebi_ontology def: "A loosely defined grouping of drugs that have effects on psychological function." [] subset: 3_STAR synonym: "psychoactive agent" RELATED [ChEBI] synonym: "psychoactive drugs" RELATED [ChEBI] synonym: "psychopharmaceuticals" RELATED [ChEBI] synonym: "psychotropic drugs" RELATED [ChEBI] xref: Wikipedia:Psychotropic_drug is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35472 name: anti-inflammatory drug namespace: chebi_ontology def: "A substance that reduces or suppresses inflammation." [] subset: 3_STAR synonym: "anti-inflammatory drugs" RELATED [ChEBI] synonym: "antiinflammatory agent" RELATED [ChEBI] synonym: "antiinflammatory drug" RELATED [ChEBI] synonym: "antiinflammatory drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug is_a: CHEBI:67079 ! anti-inflammatory agent [Term] id: CHEBI:35473 name: tranquilizing drug namespace: chebi_ontology def: "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour." [] subset: 3_STAR synonym: "ataractics" RELATED [ChEBI] synonym: "tranquilising drug" RELATED [ChEBI] synonym: "tranquilizing drugs" RELATED [ChEBI] synonym: "tranquillising agent" RELATED [ChEBI] synonym: "tranquillizing agents" RELATED [ChEBI] is_a: CHEBI:35471 ! psychotropic drug is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35474 name: anxiolytic drug namespace: chebi_ontology def: "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions." [] subset: 3_STAR synonym: "anti-anxiety agents" RELATED [ChEBI] synonym: "anti-anxiety drugs" RELATED [ChEBI] synonym: "anxiolytic agents" RELATED [ChEBI] synonym: "anxiolytics" RELATED [ChEBI] synonym: "minor tranquilisers" RELATED [ChEBI] synonym: "minor tranquilizers" RELATED [ChEBI] synonym: "minor tranquilizing agents" RELATED [ChEBI] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35475 name: non-steroidal anti-inflammatory drug namespace: chebi_ontology def: "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins." [] subset: 3_STAR synonym: "non-steroidal anti-inflammatory agent" RELATED [ChEBI] synonym: "non-steroidal anti-inflammatory drugs" RELATED [ChEBI] synonym: "NSAID" RELATED [ChEBI] synonym: "NSAIDs" RELATED [ChEBI] xref: Wikipedia:Non-steroidal_anti-inflammatory_drug is_a: CHEBI:35472 ! anti-inflammatory drug is_a: CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:35476 name: antipsychotic agent namespace: chebi_ontology def: "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect." [] subset: 3_STAR synonym: "antipsychotic agents" RELATED [ChEBI] synonym: "antipsychotic drug" RELATED [ChEBI] synonym: "antipsychotic drugs" RELATED [ChEBI] synonym: "antipsychotics" RELATED [ChEBI] synonym: "antipsychotiques" RELATED [ChEBI] synonym: "grosser Tranquilizer" RELATED [ChEBI] synonym: "major tranquilizers" RELATED [ChEBI] synonym: "major tranquilizing agents" RELATED [ChEBI] synonym: "neuroleptic" RELATED [ChEBI] synonym: "neuroleptic agents" RELATED [ChEBI] synonym: "neuroleptics" RELATED [ChEBI] synonym: "Neuroleptikum" RELATED [ChEBI] synonym: "neuroleptique" RELATED [ChEBI] synonym: "neuroleptiques" RELATED [ChEBI] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35477 name: antimanic drug namespace: chebi_ontology def: "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders." [] subset: 3_STAR synonym: "antimanic agent" RELATED [ChEBI] synonym: "antimanic drugs" RELATED [ChEBI] synonym: "antimanics" RELATED [ChEBI] is_a: CHEBI:35473 ! tranquilizing drug [Term] id: CHEBI:35478 name: lithium salt namespace: chebi_ontology subset: 3_STAR synonym: "lithium salts" RELATED [ChEBI] synonym: "Lithiumsalz" RELATED [ChEBI] synonym: "Lithiumsalze" RELATED [ChEBI] is_a: CHEBI:33298 ! lithium molecular entity is_a: CHEBI:35479 ! alkali metal salt [Term] id: CHEBI:35479 name: alkali metal salt namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal salts" RELATED [ChEBI] is_a: CHEBI:24866 ! salt is_a: CHEBI:33296 ! alkali metal molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35480 name: analgesic namespace: chebi_ontology def: "An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms." [] subset: 3_STAR is_a: CHEBI:23888 ! drug is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:35481 name: non-narcotic analgesic namespace: chebi_ontology def: "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors." [] subset: 3_STAR is_a: CHEBI:35480 ! analgesic [Term] id: CHEBI:35482 name: opioid analgesic namespace: chebi_ontology def: "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood." [] subset: 3_STAR synonym: "narcotic" RELATED [ChEBI] synonym: "narcotic analgesic" RELATED [ChEBI] synonym: "narcotic analgesics" RELATED [ChEBI] synonym: "narcotics" RELATED [ChEBI] synonym: "opioid analgesics" RELATED [ChEBI] is_a: CHEBI:35480 ! analgesic [Term] id: CHEBI:35484 name: phthalate ester namespace: chebi_ontology subset: 3_STAR synonym: "phthalate esters" RELATED [ChEBI] is_a: CHEBI:131927 ! dicarboxylic acids and O-substituted derivatives is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:62732 ! aromatic ester relationship: has_functional_parent CHEBI:29069 ! phthalic acid relationship: has_role CHEBI:138015 ! endocrine disruptor [Term] id: CHEBI:35486 name: maleate ester namespace: chebi_ontology def: "Compounds of the general formula ROOC-CH=CH-COOR' where R and R' are organyl groups" [] subset: 3_STAR synonym: "maleate esters" RELATED [ChEBI] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:18300 ! maleic acid [Term] id: CHEBI:35487 name: EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor namespace: chebi_ontology def: "An EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of aldehyde dehydrogenase (NAD(+)), EC 1.2.1.3." [] subset: 3_STAR synonym: "aldehyde dehydrogenase (NAD(+)) (EC 1.2.1.3) inhibitor" RELATED [ChEBI] synonym: "aldehyde dehydrogenase (NAD(+)) (EC 1.2.1.3) inhibitors" RELATED [ChEBI] synonym: "aldehyde dehydrogenase (NAD(+)) inhibitor" RELATED [ChEBI] synonym: "aldehyde dehydrogenase (NAD(+)) inhibitors" RELATED [ChEBI] synonym: "aldehyde dehydrogenase (NAD) inhibitor" RELATED [ChEBI] synonym: "aldehyde dehydrogenase (NAD) inhibitors" RELATED [ChEBI] synonym: "aldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "aldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "CoA-independent aldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "CoA-independent aldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.3 (aldehyde dehydrogenase (NAD(+))) inhibitor" RELATED [ChEBI] synonym: "EC 1.2.1.3 (aldehyde dehydrogenase (NAD(+))) inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.3 inhibitor" RELATED [ChEBI] synonym: "EC 1.2.1.3 inhibitors" RELATED [ChEBI] synonym: "m-methylbenzaldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "m-methylbenzaldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD-aldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD-aldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD-dependent 4-hydroxynonenal dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD-dependent 4-hydroxynonenal dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD-dependent aldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD-dependent aldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD-linked aldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD-linked aldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "propionaldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "propionaldehyde dehydrogenase inhibitors" RELATED [ChEBI] xref: Wikipedia:Aldehyde_dehydrogenase is_a: CHEBI:76852 ! EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor [Term] id: CHEBI:35488 name: central nervous system depressant namespace: chebi_ontology def: "A loosely defined group of drugs that tend to reduce the activity of the central nervous system." [] subset: 3_STAR synonym: "central nervous system depressants" RELATED [ChEBI] synonym: "CNS depressants" RELATED [ChEBI] is_a: CHEBI:35470 ! central nervous system drug [Term] id: CHEBI:35489 name: organic disulfide namespace: chebi_ontology def: "Compounds of structure RSSR in which R and R' are organic groups." [] subset: 3_STAR synonym: "an organic disulfide" RELATED [UniProt] synonym: "disulfides" EXACT IUPAC_NAME [IUPAC] synonym: "organic disulfides" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:48343 ! disulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "64.13000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.94414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]SS[*]" xsd:string [Term] id: CHEBI:35493 name: antipyretic namespace: chebi_ontology def: "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever." [] subset: 3_STAR synonym: "anti-pyretic" RELATED [ChEBI] xref: Wikipedia:Antipyretic is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35496 name: fluorobenzenes namespace: chebi_ontology def: "Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:35497 name: androgen antagonist namespace: chebi_ontology def: "A compound which inhibits or antagonises the biosynthesis or actions of androgens." [] subset: 3_STAR synonym: "antiandrogen" RELATED [ChEBI] xref: Wikipedia:Antiandrogen is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:35498 name: diuretic namespace: chebi_ontology def: "An agent that promotes the excretion of urine through its effects on kidney function." [] subset: 3_STAR synonym: "diuretics" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35499 name: hallucinogen namespace: chebi_ontology def: "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking." [] subset: 3_STAR synonym: "hallucinogenic agents" RELATED [ChEBI] synonym: "hallucinogenic drugs" RELATED [ChEBI] synonym: "hallucinogens" RELATED [ChEBI] synonym: "psychedelic agents" RELATED [ChEBI] synonym: "psychedelics" RELATED [ChEBI] is_a: CHEBI:35471 ! psychotropic drug [Term] id: CHEBI:35500 name: 1,4-benzodiazepinone namespace: chebi_ontology subset: 3_STAR synonym: "1,4-benzodiazepinones" RELATED [ChEBI] is_a: CHEBI:22720 ! benzodiazepine [Term] id: CHEBI:35504 name: addition compound namespace: chebi_ontology def: "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds." [] subset: 3_STAR synonym: "addition compounds" RELATED [ChEBI] is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:35505 name: hydrate namespace: chebi_ontology def: "An addition compound that contains water in weak chemical combination with another compound." [] subset: 3_STAR synonym: "hidrato" RELATED [ChEBI] synonym: "hidratos" RELATED [ChEBI] synonym: "Hydrat" RELATED [ChEBI] synonym: "hydrates" RELATED [ChEBI] is_a: CHEBI:35504 ! addition compound relationship: has_part CHEBI:15377 ! water [Term] id: CHEBI:35506 name: alkaloid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "alkaloid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35507 name: natural product fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "natural product fundamental parents" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:35508 name: steroid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "steroid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35509 name: androstane namespace: chebi_ontology subset: 3_STAR synonym: "androstane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5247532 {source="Beilstein"} xref: CAS:24887-75-0 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMST02020000 {source="LIPID MAPS"} is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H32" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZLYKIGBANMMBK-FZFXZXLVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "260.45738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.25040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]" xsd:string [Term] id: CHEBI:35510 name: aluminium salt namespace: chebi_ontology subset: 3_STAR synonym: "aluminium salt" EXACT [ChEBI] synonym: "aluminium salts" RELATED [ChEBI] is_a: CHEBI:33620 ! aluminium molecular entity [Term] id: CHEBI:35516 name: cholestane namespace: chebi_ontology subset: 3_STAR synonym: "cholestane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5334741 {source="Beilstein"} xref: CAS:14982-53-7 {source="NIST Chemistry WebBook"} xref: CAS:14982-53-7 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMST01010000 {source="LIPID MAPS"} xref: Wikipedia:Cholestane is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H48" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XIIAYQZJNBULGD-LDHZKLTISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.67002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.37560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C" xsd:string [Term] id: CHEBI:35517 name: 5beta-cholestane namespace: chebi_ontology subset: 3_STAR synonym: "(5beta)-cholestane" RELATED [ChEBI] synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC] synonym: "beta-cholestane" RELATED [NIST_Chemistry_WebBook] synonym: "coprostane" RELATED [NIST_Chemistry_WebBook] synonym: "pseudocholestane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2051807 {source="Beilstein"} xref: CAS:481-20-9 {source="NIST Chemistry WebBook"} xref: LIPID_MAPS_instance:LMST01010085 {source="LIPID MAPS"} is_a: CHEBI:35516 ! cholestane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H48" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XIIAYQZJNBULGD-CJPSHIORSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "372.67002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "372.37560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C" xsd:string [Term] id: CHEBI:35519 name: cholane namespace: chebi_ontology subset: 3_STAR synonym: "cholane" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H42" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QSHQKIURKJITMZ-BRPMRXRMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.59028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.32865" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC" xsd:string [Term] id: CHEBI:35522 is_a: CHEBI:37886 ! adrenergic agonist is_a: CHEBI:48540 ! beta-adrenergic drug [Term] id: CHEBI:35523 name: bronchodilator agent namespace: chebi_ontology def: "An agent that causes an increase in the expansion of a bronchus or bronchial tubes." [] subset: 3_STAR synonym: "bronchodilator" RELATED [ChEBI] synonym: "bronchodilator agents" RELATED [ChEBI] synonym: "broncholytic agent" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35524 name: sympathomimetic agent namespace: chebi_ontology def: "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters." [] subset: 3_STAR synonym: "sympathomimetic" RELATED [ChEBI] synonym: "sympathomimetics" RELATED [ChEBI] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:35526 name: hypoglycemic agent namespace: chebi_ontology def: "A drug which lowers the blood glucose level." [] subset: 3_STAR synonym: "antidiabetic" RELATED [ChEBI] synonym: "antihyperglycemic" RELATED [ChEBI] synonym: "antihyperglycemic agent" RELATED [ChEBI] synonym: "antihyperglycemic agents" RELATED [ChEBI] synonym: "antihyperglycemic drug" RELATED [ChEBI] synonym: "antihyperglycemic drugs" RELATED [ChEBI] synonym: "antihyperglycemics" RELATED [ChEBI] synonym: "hypoglycemic agents" RELATED [ChEBI] synonym: "hypoglycemic drug" RELATED [ChEBI] synonym: "hypoglycemic drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35530 name: beta-adrenergic antagonist namespace: chebi_ontology def: "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety." [] subset: 3_STAR synonym: "beta-adrenergic antagonists" RELATED [ChEBI] synonym: "beta-adrenergic blocker" RELATED [ChEBI] synonym: "beta-adrenergic blockers" RELATED [ChEBI] synonym: "beta-adrenergic receptor blockaders" RELATED [ChEBI] synonym: "beta-adrenoceptor antagonists" RELATED [IUPHAR] synonym: "beta-blocker" RELATED [ChEBI] synonym: "beta-blockers" RELATED [ChEBI] is_a: CHEBI:37887 ! adrenergic antagonist is_a: CHEBI:48540 ! beta-adrenergic drug [Term] id: CHEBI:35533 name: propanolamine namespace: chebi_ontology subset: 3_STAR synonym: "propanolamine" EXACT [ChEBI] synonym: "propanolamines" RELATED [ChEBI] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI:35542 name: 5beta-cardanolide namespace: chebi_ontology subset: 3_STAR synonym: "5beta-cardanolide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35543 ! cardanolide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AQARKTASOBROAE-KPSWSRIPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.53074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" xsd:string [Term] id: CHEBI:35543 name: cardanolide namespace: chebi_ontology subset: 3_STAR synonym: "cardanolide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:35508 ! steroid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H36O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AQARKTASOBROAE-OCYOQFCJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.53074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.27153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C" xsd:string [Term] id: CHEBI:35544 name: EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor namespace: chebi_ontology def: "A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes." [] subset: 3_STAR synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "(PG)H synthase inhibitor" RELATED [ChEBI] synonym: "(PG)H synthase inhibitors" RELATED [ChEBI] synonym: "COX inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase (EC 1.14.99.1) inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase (EC 1.14.99.1) inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase inhibitors" RELATED [ChEBI] synonym: "EC 1.14.99.1 (cyclooxygenase) inhibitor" RELATED [ChEBI] synonym: "EC 1.14.99.1 (cyclooxygenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.99.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.14.99.1 inhibitors" RELATED [ChEBI] synonym: "fatty acid cyclooxygenase inhibitor" RELATED [ChEBI] synonym: "fatty acid cyclooxygenase inhibitors" RELATED [ChEBI] synonym: "PG synthetase inhibitor" RELATED [ChEBI] synonym: "PG synthetase inhibitors" RELATED [ChEBI] synonym: "prostaglandin endoperoxide synthetase inhibitor" RELATED [ChEBI] synonym: "prostaglandin endoperoxide synthetase inhibitors" RELATED [ChEBI] synonym: "prostaglandin G/H synthase inhibitor" RELATED [ChEBI] synonym: "prostaglandin G/H synthase inhibitors" RELATED [ChEBI] synonym: "prostaglandin synthase inhibitor" RELATED [ChEBI] synonym: "prostaglandin synthase inhibitors" RELATED [ChEBI] synonym: "prostaglandin synthetase inhibitor" RELATED [ChEBI] synonym: "prostaglandin synthetase inhibitors" RELATED [ChEBI] is_a: CHEBI:76840 ! EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor [Term] id: CHEBI:35545 name: bipyridine namespace: chebi_ontology subset: 3_STAR synonym: "Bipyridin" RELATED [ChEBI] synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC] synonym: "bipyridyl" RELATED [IUPAC] is_a: CHEBI:50511 ! bipyridines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.06875" xsd:string [Term] id: CHEBI:35546 name: perfluorodecanoic acid namespace: chebi_ontology def: "A fluoroalkanoic acid that is perfluorinated decanoic acid." [] subset: 3_STAR synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Ndfda" RELATED [ChemIDplus] synonym: "nonadecafluoro-n-decanoic acid" RELATED [ChemIDplus] synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "perfluoro-n-decanoic acid" RELATED [ChemIDplus] synonym: "perfluorodecanoic acid" EXACT [ChemIDplus] synonym: "PFDA" RELATED [ChemIDplus] xref: Beilstein:1810811 {source="ChemIDplus"} xref: CAS:335-76-2 {source="ChemIDplus"} xref: CAS:335-76-2 {source="NIST Chemistry WebBook"} xref: Gmelin:35659 {source="Gmelin"} xref: PMID:24367824 {source="Europe PMC"} xref: PMID:24582365 {source="Europe PMC"} xref: PMID:24630253 {source="Europe PMC"} xref: Reaxys:1810811 {source="Reaxys"} is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:30813 ! decanoic acid 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 "C10HF19O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCIUEQPBYFRTEM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "514.08340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "513.96731" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:35547 name: perfluoroheptanoic acid namespace: chebi_ontology def: "A fluoroalkanoic acid that is perfluorinated heptanoic acid." [] subset: 3_STAR synonym: "perfluoro-n-heptanoic acid" RELATED [ChemIDplus] synonym: "perfluoroheptanoic acid" EXACT [ChemIDplus] synonym: "tridecafluoro-1-heptanoic acid" RELATED [ChemIDplus] synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1808210 {source="Beilstein"} xref: CAS:375-85-9 {source="ChemIDplus"} xref: Gmelin:589811 {source="Gmelin"} xref: PMID:24316529 {source="Europe PMC"} xref: PMID:24429974 {source="Europe PMC"} xref: PMID:24756670 {source="Europe PMC"} xref: Reaxys:1808210 {source="Reaxys"} is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:38847 ! perfluoroheptane relationship: has_functional_parent CHEBI:45571 ! heptanoic acid 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 "C7HF13O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZWBAMYVPMDSJGQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "364.06090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "363.97690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:35549 name: perfluorooctanoic acid namespace: chebi_ontology def: "A fluoroalkanoic acid that is perfluorinated octanoic acid." [] subset: 3_STAR synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pentadecafluoro-1-octanoic acid" RELATED [ChemIDplus] synonym: "pentadecafluoro-n-octanoic acid" RELATED [ChemIDplus] synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "perfluoro-n-octanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "perfluorocaprylic acid" RELATED [ChemIDplus] synonym: "perfluoroheptanecarboxylic acid" RELATED [ChemIDplus] synonym: "perfluorooctanoic acid" EXACT [ChemIDplus] synonym: "perfluorooctylcarboxylic acid" RELATED [ChEBI] synonym: "PFOA" RELATED [ChemIDplus] xref: Beilstein:1809678 {source="ChemIDplus"} xref: CAS:335-67-1 {source="NIST Chemistry WebBook"} xref: CAS:335-67-1 {source="ChemIDplus"} xref: Gmelin:34320 {source="Gmelin"} xref: PMID:16020091 {source="Europe PMC"} xref: PMID:18467677 {source="Europe PMC"} xref: Reaxys:1809678 {source="Reaxys"} xref: Wikipedia:Perfluorooctanoic_acid is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:28837 ! octanoic acid relationship: has_functional_parent CHEBI:38826 ! perfluorooctane relationship: has_role CHEBI:138015 ! endocrine disruptor relationship: has_role CHEBI:35195 ! surfactant relationship: has_role CHEBI:35703 ! xenobiotic 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 "C8HF15O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNGREZUHAYWORS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.06840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "413.97370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:35550 name: 1H-1,2,4-triazole namespace: chebi_ontology subset: 3_STAR synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC] synonym: "s-Triazole" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:104767 {source="Beilstein"} xref: CAS:288-88-0 {source="NIST Chemistry WebBook"} xref: Gmelin:122679 {source="Gmelin"} is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35561 ! 3H-1,2,4-triazole relationship: is_tautomer_of CHEBI:46077 ! 4H-1,2,4-triazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSPMIYGKQJPBQR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.06544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1nc[nH]n1" xsd:string [Term] id: CHEBI:35551 name: fluoroalkanoic acid namespace: chebi_ontology def: "Any organofluorine compound that is the perfluorinated derivative of any alkanoic acid." [] subset: 3_STAR synonym: "fluoroalkanoic acids" RELATED [ChEBI] is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:35552 name: heterocyclic organic fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "heterocyclic fundamental parent" RELATED [ChEBI] synonym: "heterocyclic organic fundamental parents" RELATED [ChEBI] synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC] synonym: "organic heterocyclic fundamental parents" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:35554 name: cardiovascular drug namespace: chebi_ontology def: "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume." [] subset: 3_STAR synonym: "cardiovascular agent" RELATED [ChEBI] synonym: "cardiovascular drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35555 name: mancude organic heteromonocyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "mancude organic heteromonocyclic parents" RELATED [ChEBI] synonym: "mancude-ring organic heteromonocyclic parents" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:35559 name: furan namespace: chebi_ontology alt_id: CHEBI:30855 alt_id: CHEBI:34767 def: "A monocyclic heteroarene with a structure consisting of a 5-membered ring containing four carbons and one oxygen, with formula C4H4O. It is a toxic, flammable, low-boiling (31degreeC) colourless liquid." [] subset: 3_STAR synonym: "1,4-epoxy-1,3-butadiene" RELATED [ChemIDplus] synonym: "divinylene oxide" RELATED [ChemIDplus] synonym: "Furan" EXACT [KEGG_COMPOUND] synonym: "furan" EXACT IUPAC_NAME [IUPAC] synonym: "furane" RELATED [NIST_Chemistry_WebBook] synonym: "oxacyclopentadiene" RELATED [ChemIDplus] synonym: "oxole" RELATED [NIST_Chemistry_WebBook] synonym: "tetrole" RELATED [ChemIDplus] xref: Beilstein:103221 {source="Beilstein"} xref: CAS:110-00-9 {source="ChemIDplus"} xref: CAS:110-00-9 {source="NIST Chemistry WebBook"} xref: CAS:110-00-9 {source="KEGG COMPOUND"} xref: Gmelin:25716 {source="Gmelin"} xref: HMDB:HMDB0013785 xref: KEGG:C14275 xref: LINCS:LSM-37156 xref: PMID:16006568 {source="Europe PMC"} xref: PMID:17224250 {source="Europe PMC"} xref: PMID:22079235 {source="Europe PMC"} xref: PMID:22542513 {source="Europe PMC"} xref: PMID:22641279 {source="Europe PMC"} xref: PMID:22865590 {source="Europe PMC"} xref: PMID:9169064 {source="Europe PMC"} xref: Reaxys:103221 {source="Reaxys"} xref: Wikipedia:Furan is_a: CHEBI:24129 ! furans is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38179 ! monocyclic heteroarene relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50908 ! hepatotoxic agent relationship: has_role CHEBI:77523 ! Maillard reaction product property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YLQBMQCUIZJEEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.07400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccoc1" xsd:string [Term] id: CHEBI:35560 name: 1,2,4-triazole namespace: chebi_ontology subset: 3_STAR synonym: "1,2,4-triazole" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB03594 is_a: CHEBI:38597 ! triazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.065" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.03270" xsd:string [Term] id: CHEBI:35561 name: 3H-1,2,4-triazole namespace: chebi_ontology subset: 3_STAR synonym: "3H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506536 {source="Beilstein"} xref: Gmelin:362238 {source="Gmelin"} is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35550 ! 1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:46077 ! 4H-1,2,4-triazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FFGRBWANQMLTQI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.06544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1N=CN=N1" xsd:string [Term] id: CHEBI:35568 name: mancude ring namespace: chebi_ontology def: "Any molecular entity that consists of a ring having (formally) the maximum number of noncumulative double bonds." [] subset: 3_STAR synonym: "mancude rings" RELATED [ChEBI] synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC] synonym: "mancunide-ring systems" RELATED [IUPAC] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:35569 name: alpha-adrenergic agonist namespace: chebi_ontology def: "An agent that selectively binds to and activates alpha-adrenergic receptors." [] subset: 3_STAR synonym: "alpha-adrenergic agonists" RELATED [ChEBI] synonym: "alpha-adrenergic receptor agonist" RELATED [ChEBI] synonym: "alpha-adrenoceptor agonists" RELATED [IUPHAR] is_a: CHEBI:37886 ! adrenergic agonist is_a: CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:35570 name: mancude organic heterobicyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "mancude organic heterobicyclic parents" RELATED [ChEBI] synonym: "mancude-ring organic heterobicyclic parents" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:35571 name: mancude organic heterocyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "mancude organic heterocyclic parents" RELATED [ChEBI] synonym: "mancude-ring organic heterocyclic parents" RELATED [ChEBI] is_a: CHEBI:35552 ! heterocyclic organic fundamental parent is_a: CHEBI:35573 ! organic mancude parent [Term] id: CHEBI:35573 name: organic mancude parent namespace: chebi_ontology subset: 3_STAR synonym: "organic mancude parents" RELATED [ChEBI] synonym: "organic mancude-ring parents" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent is_a: CHEBI:35568 ! mancude ring [Term] id: CHEBI:35580 name: N-oxide namespace: chebi_ontology subset: 3_STAR synonym: "N-oxide" EXACT [ChEBI] synonym: "N-oxides" RELATED [ChEBI] is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:35584 name: purine namespace: chebi_ontology def: "A heterobicyclic aromatic organic compound comprising a pyrimidine ring fused to an imidazole ring; the parent compound of the purines." [] subset: 3_STAR synonym: "purine" EXACT IUPAC_NAME [IUPAC] xref: HMDB:HMDB0001366 xref: KEGG:C15587 xref: MetaCyc:PURINE xref: PMID:12865945 {source="Europe PMC"} xref: PMID:24088627 {source="Europe PMC"} is_a: CHEBI:26401 ! purines is_a: CHEBI:35570 ! mancude organic heterobicyclic parent 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 "C5H4N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04360" xsd:string [Term] id: CHEBI:35586 name: 1H-purine namespace: chebi_ontology def: "The 1H-tautomer of purine." [] subset: 3_STAR synonym: "1H-purine" EXACT [ChEBI] xref: Gmelin:2379911 {source="Gmelin"} is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-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 "120.11210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.04360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1nc2c[nH]cnc2n1" xsd:string [Term] id: CHEBI:35588 name: 3H-purine namespace: chebi_ontology def: "The 3H-tautomer of purine." [] subset: 3_STAR synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC] xref: PMID:6149478 {source="Europe PMC"} xref: PMID:7178185 {source="Europe PMC"} xref: PMID:7296170 {source="Europe PMC"} xref: Reaxys:1210196 {source="Reaxys"} is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:35586 ! 1H-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 "c1nc2cnc[nH]c2n1" xsd:string [Term] id: CHEBI:35589 name: 9H-purine namespace: chebi_ontology def: "The 9H-tautomer of purine." [] subset: 3_STAR synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC] synonym: "9H-purine" EXACT [UniProt] xref: Beilstein:606899 {source="Beilstein"} xref: CAS:120-73-0 {source="NIST Chemistry WebBook"} xref: Gmelin:3120 {source="Gmelin"} xref: Wikipedia:Purine is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:17258 ! 7H-purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-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 "c1ncc2nc[nH]c2n1" xsd:string [Term] id: CHEBI:35604 name: carbon oxoanion namespace: chebi_ontology def: "A negative ion consisting solely of carbon and oxygen atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n." [] subset: 3_STAR synonym: "carbon oxoanion" EXACT [ChEBI] synonym: "carbon oxoanions" RELATED [ChEBI] synonym: "oxocarbon anion" RELATED [ChEBI] synonym: "oxocarbon anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:35605 name: carbon oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "carbon oxoacids" RELATED [ChEBI] synonym: "oxoacids of carbon" RELATED [ChEBI] is_a: CHEBI:24833 ! oxoacid is_a: CHEBI:36963 ! organooxygen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35608 name: EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor namespace: chebi_ontology def: "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor which interferes with the activity of the enzyme protein tyrosine phosphatases (PTPs), EC 3.1.3.48, involved in the removal of phosphate groups from phosphorylated tyrosine residues on proteins." [] subset: 3_STAR synonym: "[phosphotyrosine]protein phosphatase inhibitor" RELATED [ChEBI] synonym: "[phosphotyrosine]protein phosphatase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.48 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.3.48 inhibitors" RELATED [ChEBI] synonym: "phosphoprotein phosphatase (phosphotyrosine) inhibitor" RELATED [ChEBI] synonym: "phosphoprotein phosphatase (phosphotyrosine) inhibitors" RELATED [ChEBI] synonym: "phosphotyrosine histone phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphotyrosine histone phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphotyrosine phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphotyrosine phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphotyrosine protein phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphotyrosine protein phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphotyrosylprotein phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphotyrosylprotein phosphatase inhibitors" RELATED [ChEBI] synonym: "PPT-phosphatase inhibitor" RELATED [ChEBI] synonym: "PPT-phosphatase inhibitors" RELATED [ChEBI] synonym: "protein phosphotyrosine phosphatase inhibitor" RELATED [ChEBI] synonym: "protein phosphotyrosine phosphatase inhibitors" RELATED [ChEBI] synonym: "protein tyrosine phosphatase inhibitor" RELATED [ChEBI] synonym: "protein tyrosine phosphatase inhibitors" RELATED [ChEBI] synonym: "protein-tyrosine-phosphatase (EC 3.1.3.48) inhibitor" RELATED [ChEBI] synonym: "protein-tyrosine-phosphatase (EC 3.1.3.48) inhibitors" RELATED [ChEBI] synonym: "protein-tyrosine-phosphatase inhibitor" RELATED [ChEBI] synonym: "protein-tyrosine-phosphatase inhibitors" RELATED [ChEBI] synonym: "protein-tyrosine-phosphate phosphohydrolase inhibitor" RELATED [ChEBI] synonym: "protein-tyrosine-phosphate phosphohydrolase inhibitors" RELATED [ChEBI] synonym: "PTP-phosphatase inhibitor" RELATED [ChEBI] synonym: "PTP-phosphatase inhibitors" RELATED [ChEBI] synonym: "PTPase inhibitor" RELATED [ChEBI] synonym: "PTPase inhibitors" RELATED [ChEBI] synonym: "tyrosine O-phosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "tyrosine O-phosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "tyrosylprotein phosphatase inhibitor" RELATED [ChEBI] synonym: "tyrosylprotein phosphatase inhibitors" RELATED [ChEBI] xref: Wikipedia:Protein-tyrosine-phosphatase is_a: CHEBI:76775 ! EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor [Term] id: CHEBI:3561 name: cetirizine namespace: chebi_ontology def: "A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively." [] subset: 3_STAR synonym: "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cetirizin" RELATED [ChEBI] synonym: "cetirizina" RELATED INN [ChemIDplus] synonym: "cetirizine" RELATED INN [ChEBI] synonym: "cetirizine" RELATED INN [KEGG_DRUG] synonym: "cetirizinum" RELATED INN [ChemIDplus] xref: CAS:83881-51-0 {source="ChemIDplus"} xref: CAS:83881-51-0 {source="KEGG COMPOUND"} xref: Drug_Central:581 {source="DrugCentral"} xref: DrugBank:DB00341 xref: HMDB:HMDB0005032 xref: KEGG:C07778 xref: KEGG:D07662 xref: LINCS:LSM-1544 xref: PMID:15850951 {source="Europe PMC"} xref: PMID:20455340 {source="Europe PMC"} xref: PMID:8103703 {source="Europe PMC"} xref: Reaxys:7227333 {source="Reaxys"} xref: Wikipedia:Cetirizine is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25698 ! ether is_a: CHEBI:26144 ! piperazines is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:50857 ! anti-allergic 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 "C21H25ClN2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKLPARSLTMPFCP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.88800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "388.15537" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:35610 name: antineoplastic agent namespace: chebi_ontology def: "A substance that inhibits or prevents the proliferation of neoplasms." [] subset: 3_STAR synonym: "anticancer agent" RELATED [ChEBI] synonym: "anticancer agents" RELATED [ChEBI] synonym: "antineoplastic" RELATED [ChEBI] synonym: "antineoplastic agents" RELATED [ChEBI] synonym: "cytostatic" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35615 name: tropane namespace: chebi_ontology subset: 3_STAR synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane" RELATED [IUPAC] synonym: "1alphaH,5alphaH-tropane" RELATED [NIST_Chemistry_WebBook] synonym: "2,3-dihydro-8-methylnortropidine" RELATED [NIST_Chemistry_WebBook] synonym: "N-methyl-8-azabicyclo[3.2.1]octane" RELATED [NIST_Chemistry_WebBook] synonym: "tropane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6379695 {source="Beilstein"} xref: CAS:529-17-9 {source="ChemIDplus"} xref: CAS:529-17-9 {source="NIST Chemistry WebBook"} is_a: CHEBI:35506 ! alkaloid fundamental parent is_a: CHEBI:37332 ! tropane alkaloid is_a: CHEBI:38419 ! saturated organic heterobicyclic parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLRPYZSEQKXZAA-OCAPTIKFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "125.21144" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1[C@H]2CCC[C@@H]1CC2" xsd:string [Term] id: CHEBI:35617 name: flavouring agent namespace: chebi_ontology def: "A food additive that is used to added improve the taste or odour of a food." [] subset: 3_STAR synonym: "flavoring agent" RELATED [ChEBI] synonym: "flavoring agents" RELATED [ChEBI] synonym: "flavour enhancer" RELATED [ChEBI] synonym: "flavour enhancers" RELATED [ChEBI] synonym: "flavouring agents" RELATED [ChEBI] is_a: CHEBI:64047 ! food additive [Term] id: CHEBI:35618 name: aromatic ether namespace: chebi_ontology def: "Any ether in which the oxygen is attached to at least one aryl substituent." [] subset: 3_STAR is_a: CHEBI:25698 ! ether is_a: CHEBI:33659 ! organic aromatic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35620 name: vasodilator agent namespace: chebi_ontology def: "A drug used to cause dilation of the blood vessels." [] subset: 3_STAR synonym: "vasodilator" RELATED [ChEBI] synonym: "vasodilator agents" RELATED [ChEBI] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:35622 name: thiazolidines namespace: chebi_ontology subset: 3_STAR synonym: "thiazolidine" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:35623 name: anticonvulsant namespace: chebi_ontology def: "A drug used to prevent seizures or reduce their severity." [] subset: 3_STAR synonym: "anti-convulsant" RELATED [ChEBI] synonym: "anti-convulsants" RELATED [ChEBI] synonym: "anti-convulsive agent" RELATED [ChEBI] synonym: "anti-convulsive agents" RELATED [ChEBI] synonym: "anticonvulsants" RELATED [ChEBI] synonym: "anticonvulsive agent" RELATED [ChEBI] synonym: "anticonvulsive agents" RELATED [ChEBI] synonym: "antiepileptic" RELATED [ChEBI] synonym: "antiepileptics" RELATED [ChEBI] synonym: "Antiepileptika" RELATED [ChEBI] synonym: "Antiepileptikum" RELATED [ChEBI] synonym: "antiepileptique" RELATED [ChEBI] synonym: "antiepileptiques" RELATED [ChEBI] synonym: "Antikonvulsiva" RELATED [ChEBI] synonym: "Antikonvulsivum" RELATED [ChEBI] is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35624 name: azaspiro compound namespace: chebi_ontology def: "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle." [] subset: 3_STAR synonym: "azaspiro compound" EXACT [ChEBI] synonym: "azaspiro compounds" RELATED [ChEBI] is_a: CHEBI:33599 ! spiro compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35625 name: EC 3.5.2.6 (beta-lactamase) inhibitor namespace: chebi_ontology def: "An EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitor that interferes with the action of beta-lactamase (EC 3.5.2.6)." [] subset: 3_STAR synonym: "ampicillinase inhibitor" RELATED [ChEBI] synonym: "ampicillinase inhibitors" RELATED [ChEBI] synonym: "beta-lactam hydrolase inhibitor" RELATED [ChEBI] synonym: "beta-lactam hydrolase inhibitors" RELATED [ChEBI] synonym: "beta-lactamase (EC 3.5.2.6) inhibitor" RELATED [ChEBI] synonym: "beta-lactamase (EC 3.5.2.6) inhibitors" RELATED [ChEBI] synonym: "beta-lactamase A, B, C inhibitor" RELATED [ChEBI] synonym: "beta-lactamase A, B, C inhibitors" RELATED [ChEBI] synonym: "beta-lactamase AME I inhibitor" RELATED [ChEBI] synonym: "beta-lactamase AME I inhibitors" RELATED [ChEBI] synonym: "beta-lactamase I-III inhibitor" RELATED [ChEBI] synonym: "beta-lactamase I-III inhibitors" RELATED [ChEBI] synonym: "beta-lactamase inhibitor" RELATED [ChEBI] synonym: "beta-lactamase inhibitors" RELATED [ChEBI] synonym: "cephalosporin-beta-lactamase inhibitor" RELATED [ChEBI] synonym: "cephalosporin-beta-lactamase inhibitors" RELATED [ChEBI] synonym: "cephalosporinase inhibitor" RELATED [ChEBI] synonym: "cephalosporinase inhibitors" RELATED [ChEBI] synonym: "EC 3.5.2.6 (beta-lactamase) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.2.6 inhibitor" RELATED [ChEBI] synonym: "EC 3.5.2.6 inhibitors" RELATED [ChEBI] synonym: "exopenicillinase inhibitor" RELATED [ChEBI] synonym: "exopenicillinase inhibitors" RELATED [ChEBI] synonym: "neutrapen inhibitor" RELATED [ChEBI] synonym: "neutrapen inhibitors" RELATED [ChEBI] synonym: "penicillin amido-beta-lactamhydrolase inhibitor" RELATED [ChEBI] synonym: "penicillin amido-beta-lactamhydrolase inhibitors" RELATED [ChEBI] synonym: "penicillin beta-lactamase inhibitor" RELATED [ChEBI] synonym: "penicillin beta-lactamase inhibitors" RELATED [ChEBI] synonym: "penicillinase I, II inhibitor" RELATED [ChEBI] synonym: "penicillinase I, II inhibitors" RELATED [ChEBI] synonym: "penicillinase inhibitor" RELATED [ChEBI] synonym: "penicillinase inhibitors" RELATED [ChEBI] is_a: CHEBI:76808 ! EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitor [Term] id: CHEBI:35627 name: beta-lactam namespace: chebi_ontology alt_id: CHEBI:10426 alt_id: CHEBI:13203 alt_id: CHEBI:22845 def: "A lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] subset: 3_STAR synonym: "a beta-lactam" RELATED [UniProt] synonym: "beta-Lactam" EXACT [KEGG_COMPOUND] synonym: "beta-lactams" RELATED [ChEBI] xref: KEGG:C01866 xref: Wikipedia:Beta-lactam is_a: CHEBI:24995 ! lactam property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2NOR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.054" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(N(*)C1*)=O)*" xsd:string [Term] id: CHEBI:35640 name: adrenergic uptake inhibitor namespace: chebi_ontology def: "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin." [] subset: 3_STAR synonym: "adrenergic reuptake inhibitor" RELATED [ChEBI] synonym: "adrenergic reuptake inhibitors" RELATED [ChEBI] synonym: "adrenergic uptake inhibitors" RELATED [ChEBI] synonym: "ARI" RELATED [ChEBI] synonym: "NERI" RELATED [ChEBI] synonym: "norepinephrine reuptake inhibitor" RELATED [ChEBI] synonym: "norepinephrine reuptake inhibitors" RELATED [ChEBI] synonym: "NRI" RELATED [ChEBI] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:35641 name: dibenzannulene namespace: chebi_ontology subset: 3_STAR synonym: "dibenzannulene" EXACT [ChEBI] synonym: "dibenzannulenes" RELATED [ChEBI] is_a: CHEBI:35296 ! ortho-fused polycyclic arene [Term] id: CHEBI:35642 name: dibenzo[a,d][7]annulene namespace: chebi_ontology subset: 3_STAR synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC] synonym: "5H-dibenzo[a,d]cycloheptene" RELATED [ChEBI] is_a: CHEBI:35641 ! dibenzannulene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPJORFLSOJAUNL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "192.25578" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "192.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1c2ccccc2C=Cc2ccccc12" xsd:string [Term] id: CHEBI:35649 name: morphinan namespace: chebi_ontology subset: 3_STAR synonym: "morphinan" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1375527 "Beilstein" xref: Beilstein:1375527 {source="Beilstein"} is_a: CHEBI:25418 ! morphinane alkaloid is_a: CHEBI:38515 ! isoquinoline alkaloid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H21N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INAXVFBXDYWQFN-XHSDSOJGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.34468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.16740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12" xsd:string [Term] id: CHEBI:35660 name: HIV protease inhibitor namespace: chebi_ontology def: "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly." [] subset: 3_STAR synonym: "HIV protease inhibitors" RELATED [ChEBI] xref: Wikipedia:Protease_inhibitor_(pharmacology) is_a: CHEBI:37670 ! protease inhibitor is_a: CHEBI:64946 ! anti-HIV agent [Term] id: CHEBI:35662 name: terpenoid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "terpenoid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35507 ! natural product fundamental parent [Term] id: CHEBI:35664 name: EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor namespace: chebi_ontology def: "Any EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis. The Enzyme Commission designation is EC 1.1.1.34 for the NADPH-dependent enzyme and EC 1.1.1.88 for an NADH-dependent enzyme." [] subset: 3_STAR synonym: "HMG-CoA reductase inhibitor" RELATED [ChEBI] synonym: "HMG-CoA reductase inhibitors" RELATED [ChEBI] synonym: "hydroxymethylglutaryl-CoA reductase inhibitor" RELATED [ChEBI] synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" RELATED [ChEBI] xref: PMID:1464741 {source="Europe PMC"} xref: PMID:15531285 {source="Europe PMC"} xref: PMID:20467214 {source="Europe PMC"} xref: Wikipedia:HMG-CoA_reductase is_a: CHEBI:76835 ! EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor [Term] id: CHEBI:35674 name: antihypertensive agent namespace: chebi_ontology def: "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism." [] subset: 3_STAR synonym: "antihypertensive" RELATED [ChEBI] synonym: "antihypertensive agents" RELATED [ChEBI] synonym: "antihypertensive drug" RELATED [ChEBI] synonym: "antihypertensive drugs" RELATED [ChEBI] xref: Wikipedia:Antihypertensive_drug is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:35676 name: benzazepine namespace: chebi_ontology def: "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring." [] subset: 3_STAR synonym: "benzazepine" EXACT [ChEBI] synonym: "benzazepines" RELATED [ChEBI] synonym: "benzoazepines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:35678 name: histamine agonist namespace: chebi_ontology def: "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically." [] subset: 3_STAR synonym: "histamine agonists" RELATED [ChEBI] is_a: CHEBI:37957 ! histaminergic drug [Term] id: CHEBI:35679 name: antilipemic drug namespace: chebi_ontology def: "A substance used to treat hyperlipidemia (an excess of lipids in the blood)." [] subset: 3_STAR synonym: "antihyperlipemic" RELATED [ChEBI] synonym: "antihyperlipemics" RELATED [ChEBI] synonym: "antihyperlipidaemic agent" RELATED [ChEBI] synonym: "antihyperlipidaemic agents" RELATED [ChEBI] synonym: "antihyperlipidaemic drug" RELATED [ChEBI] synonym: "antihyperlipidaemic drugs" RELATED [ChEBI] synonym: "antihyperlipidemic" RELATED [ChEBI] synonym: "antihyperlipidemic agent" RELATED [ChEBI] synonym: "antihyperlipidemic agents" RELATED [ChEBI] synonym: "antihyperlipidemic drug" RELATED [ChEBI] synonym: "antihyperlipidemic drugs" RELATED [ChEBI] synonym: "antihyperlipidemics" RELATED [ChEBI] synonym: "antilipemic" RELATED [ChEBI] synonym: "antilipemic drugs" RELATED [ChEBI] synonym: "antilipemics" RELATED [ChEBI] synonym: "hypolipidemic agent" RELATED [ChEBI] synonym: "hypolipidemic agents" RELATED [ChEBI] synonym: "lipid-lowering agent" RELATED [ChEBI] synonym: "lipid-lowering agents" RELATED [ChEBI] synonym: "lipid-lowering drug" RELATED [ChEBI] synonym: "lipid-lowering drugs" RELATED [ChEBI] xref: Wikipedia:Hypolipidemic_agent is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35681 name: secondary alcohol namespace: chebi_ontology alt_id: CHEBI:13425 alt_id: CHEBI:13686 alt_id: CHEBI:26617 alt_id: CHEBI:58662 alt_id: CHEBI:8741 alt_id: CHEBI:9077 def: "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it." [] subset: 3_STAR synonym: "a secondary alcohol" RELATED [UniProt] synonym: "R-CHOH-R'" RELATED [KEGG_COMPOUND] synonym: "Secondary alcohol" EXACT [KEGG_COMPOUND] synonym: "secondary alcohols" RELATED [ChEBI] xref: KEGG:C00432 xref: KEGG:C01612 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 "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:35682 name: naphthol namespace: chebi_ontology def: "A member of the class of naphthols carrying a single hydroxy substituent at C-1 or C-2. A closed class." [] subset: 3_STAR synonym: "hydroxynaphthalene" RELATED [ChEBI] synonym: "naphthalenol" EXACT IUPAC_NAME [IUPAC] synonym: "naphthol" EXACT [IUPAC] xref: CAS:1321-67-1 {source="ChemIDplus"} is_a: CHEBI:25392 ! naphthols relationship: has_parent_hydride CHEBI:16482 ! naphthalene 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/mass "144.170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.05751" xsd:string [Term] id: CHEBI:35683 name: aryl sulfide namespace: chebi_ontology def: "Any organic sulfide in which the sulfur is attached to at least one aromatic group." [] subset: 3_STAR synonym: "aryl sulfide" EXACT [ChEBI] synonym: "aryl sulfides" RELATED [ChEBI] is_a: CHEBI:16385 ! organic sulfide [Term] id: CHEBI:35684 name: antiplatyhelmintic drug namespace: chebi_ontology def: "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals." [] subset: 3_STAR synonym: "antiplatyhelmintic agent" RELATED [ChEBI] synonym: "antiplatyhelmintic drugs" RELATED [ChEBI] is_a: CHEBI:35443 ! anthelminthic drug [Term] id: CHEBI:35687 name: butan-2-ol namespace: chebi_ontology def: "A secondary alcohol that is butane substituted by a hydroxy group at position 2." [] subset: 3_STAR synonym: "1-methyl-1-propanol" RELATED [ChemIDplus] synonym: "1-methylpropyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "2-butanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-butyl alcohol" RELATED [ChemIDplus] synonym: "2-hydroxybutane" RELATED [ChemIDplus] synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "butan-2-ol" EXACT [UniProt] synonym: "butanol-2" RELATED [NIST_Chemistry_WebBook] synonym: "methylethylcarbinol" RELATED [ChemIDplus] synonym: "s-butyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "s-Butylalkohol" RELATED [ChEBI] synonym: "sec-butanol" RELATED [NIST_Chemistry_WebBook] synonym: "sec-butyl alcohol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:773649 {source="Beilstein"} xref: CAS:78-92-2 {source="ChemIDplus"} xref: CAS:78-92-2 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02606 xref: Gmelin:1686 {source="Gmelin"} xref: HMDB:HMDB0011469 xref: MetaCyc:CPD-326 xref: PMID:18214490 {source="Europe PMC"} xref: PMID:24078128 {source="Europe PMC"} xref: Reaxys:773649 {source="Reaxys"} xref: Wikipedia:2-butanol is_a: CHEBI:35681 ! secondary alcohol relationship: has_parent_hydride CHEBI:37808 ! butane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTANRVKWQNVYAZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)O" xsd:string [Term] id: CHEBI:35688 name: benzimidazolecarboxylic acid namespace: chebi_ontology def: "A member of the class of benzimidazoles carrying a carboxy group at unspecified position." [] subset: 3_STAR synonym: "benzimidazolecarboxylic acid" EXACT [ChEBI] synonym: "benzimidazolecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:25384 ! monocarboxylic acid [Term] id: CHEBI:35689 name: tetrazoles namespace: chebi_ontology def: "An azole in which the five-membered heterocyclic aromatic skeleton contains four N atoms and one C atom." [] subset: 3_STAR is_a: CHEBI:68452 ! azole [Term] id: CHEBI:35690 name: cyclobutane-1,1-dicarboxylate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "cbdca" RELATED [IUPAC] synonym: "cbdca(2-)" RELATED [ChEBI] synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:405673 {source="Gmelin"} is_a: CHEBI:36205 ! cyclobutanedicarboxylate relationship: is_conjugate_base_of CHEBI:35694 ! cyclobutane-1,1-dicarboxylate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CCQPAEQGAVNNIA-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.10944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "142.02771" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1(CCC1)C([O-])=O" xsd:string [Term] id: CHEBI:35691 name: cyclobutane-1,1-dicarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "1,1-cyclobutanedicarboxylic acid" RELATED [ChemIDplus] synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "H2cbdca" RELATED [IUPAC] xref: Beilstein:2046031 {source="Beilstein"} xref: CAS:5445-51-2 {source="ChemIDplus"} xref: CAS:5445-51-2 {source="NIST Chemistry WebBook"} xref: Gmelin:82590 {source="Gmelin"} is_a: CHEBI:36186 ! cyclobutanedicarboxylic acid relationship: is_conjugate_acid_of CHEBI:35694 ! cyclobutane-1,1-dicarboxylate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CCQPAEQGAVNNIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.12532" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.04226" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1(CCC1)C(O)=O" xsd:string [Term] id: CHEBI:35692 name: dicarboxylic acid namespace: chebi_ontology alt_id: CHEBI:23692 alt_id: CHEBI:36172 alt_id: CHEBI:4501 def: "Any carboxylic acid containing two carboxy groups." [] subset: 3_STAR synonym: "Dicarboxylic acid" EXACT [KEGG_COMPOUND] synonym: "dicarboxylic acids" RELATED [ChEBI] xref: KEGG:C02028 is_a: CHEBI:131927 ! dicarboxylic acids and O-substituted derivatives is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:35693 name: dicarboxylic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "dicarboxylic acid anion" EXACT [ChEBI] synonym: "dicarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:35694 name: cyclobutane-1,1-dicarboxylate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "1-carboxycyclobutanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Hcbdca" RELATED [IUPAC] synonym: "Hcbdca(-)" RELATED [ChEBI] synonym: "hydrogen cyclobutane-1,1-dicarboxylate" RELATED [ChEBI] xref: Gmelin:486356 {source="Gmelin"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:35690 ! cyclobutane-1,1-dicarboxylate(2-) relationship: is_conjugate_base_of CHEBI:35691 ! cyclobutane-1,1-dicarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CCQPAEQGAVNNIA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.11738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.03498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1(CCC1)C([O-])=O" xsd:string [Term] id: CHEBI:35695 name: dicarboxylic acid monoanion namespace: chebi_ontology def: "Any dicarboxylic acid anion that is a monoanion obtained by the deprotonation of only one of the carboxy groups of the dicarboxylic acid." [] subset: 3_STAR synonym: "dicarboxylic acid monoanions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:35701 name: ester namespace: chebi_ontology alt_id: CHEBI:23960 alt_id: CHEBI:4859 def: "A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter." [] subset: 3_STAR synonym: "Ester" EXACT [KEGG_COMPOUND] synonym: "esters" RELATED [ChEBI] xref: KEGG:C00287 xref: Wikipedia:Ester is_a: CHEBI:36963 ! organooxygen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35702 name: diethyl ether namespace: chebi_ontology alt_id: CHEBI:23991 alt_id: CHEBI:31565 def: "An ether in which the oxygen atom is linked to two ethyl groups." [] subset: 3_STAR synonym: "1,1'-oxybisethane" RELATED [ChemIDplus] synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC] synonym: "3-oxapentane" RELATED [ChemIDplus] synonym: "Aether" RELATED [ChEBI] synonym: "aether" RELATED [NIST_Chemistry_WebBook] synonym: "aether pro narcosi" RELATED [ChEBI] synonym: "Anesthetic ether" RELATED [KEGG_COMPOUND] synonym: "Diethyl ether" EXACT [KEGG_COMPOUND] synonym: "diethyl oxide" RELATED [ChemIDplus] synonym: "Diethylaether" RELATED [ChEBI] synonym: "Ether" RELATED [KEGG_COMPOUND] synonym: "ethoxyethane" RELATED [ChemIDplus] synonym: "ethyl ether" RELATED [ChemIDplus] synonym: "ethyl oxide" RELATED [ChemIDplus] synonym: "Pronarcol" RELATED [NIST_Chemistry_WebBook] synonym: "R-610" RELATED [ChEBI] xref: Beilstein:1696894 {source="Beilstein"} xref: CAS:60-29-7 {source="NIST Chemistry WebBook"} xref: CAS:60-29-7 {source="ChemIDplus"} xref: CAS:60-29-7 {source="KEGG COMPOUND"} xref: Drug_Central:4417 {source="DrugCentral"} xref: Gmelin:25444 {source="Gmelin"} xref: KEGG:C13240 xref: KEGG:D01772 xref: PMID:24443836 {source="Europe PMC"} xref: Reaxys:1696894 {source="Reaxys"} xref: Wikipedia:Diethyl_ether is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:25698 ! ether relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:48355 ! non-polar solvent 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 "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTZKZFJDLAIYFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOCC" xsd:string [Term] id: CHEBI:35703 name: xenobiotic namespace: chebi_ontology alt_id: CHEBI:10074 alt_id: CHEBI:27333 def: "A xenobiotic (Greek, xenos \"foreign\"; bios \"life\") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means." [] subset: 3_STAR synonym: "Xenobiotic" EXACT [KEGG_COMPOUND] synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC] synonym: "xenobiotic compounds" RELATED [ChEBI] synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C06708 xref: Wikipedia:Xenobiotic is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:35705 name: immunosuppressive agent namespace: chebi_ontology def: "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response." [] subset: 3_STAR synonym: "immunosuppressant" RELATED [ChEBI] synonym: "immunosuppressive agents" RELATED [ChEBI] synonym: "inmunosupresor" RELATED [ChEBI] is_a: CHEBI:50846 ! immunomodulator [Term] id: CHEBI:35710 name: pinane namespace: chebi_ontology def: "A monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6." [] subset: 3_STAR synonym: "2,6,6-trimethylbicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC] synonym: "dihydropinene" RELATED [NIST_Chemistry_WebBook] synonym: "pinane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1847301 {source="Beilstein"} xref: CAS:473-55-2 {source="NIST Chemistry WebBook"} xref: CAS:473-55-2 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMPR0102120026 {source="LIPID MAPS"} xref: Reaxys:1847301 {source="Reaxys"} is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent is_a: CHEBI:36785 ! carbobicyclic compound 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 "C10H18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOKSLPVRUOBDEW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.24992" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.14085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1CCC2CC1C2(C)C" xsd:string [Term] id: CHEBI:35715 name: nitro compound namespace: chebi_ontology def: "A compound having a nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)." [] subset: 3_STAR synonym: "nitro compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:29785 ! nitro group [Term] id: CHEBI:35716 name: C-nitro compound namespace: chebi_ontology def: "A nitro compound having the nitro group (-NO2) attached to a carbon atom." [] subset: 3_STAR synonym: "C-nitro compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35715 ! nitro compound is_a: CHEBI:72695 ! organic molecule relationship: is_tautomer_of CHEBI:136622 ! aci-nitro compound [Term] id: CHEBI:35717 name: sedative namespace: chebi_ontology def: "A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety." [] subset: 3_STAR synonym: "hypnotics" RELATED [ChEBI] synonym: "hypnotics and sedatives" RELATED [ChEBI] synonym: "sedative drug" RELATED [ChEBI] synonym: "sedatives" RELATED [ChEBI] synonym: "sedatives and hypnotics" RELATED [ChEBI] is_a: CHEBI:35488 ! central nervous system depressant [Term] id: CHEBI:35718 name: antifungal agent namespace: chebi_ontology def: "An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce." [] subset: 3_STAR synonym: "antifungal" RELATED [ChEBI] synonym: "antifungal agents" RELATED [ChEBI] synonym: "antifungal drug" RELATED [ChEBI] synonym: "antifungal drugs" RELATED [ChEBI] synonym: "antifungals" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:35719 name: sulfamic acids namespace: chebi_ontology def: "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives." [] subset: 3_STAR synonym: "sulfamic acids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01614 is_a: CHEBI:33552 ! sulfonic acid derivative relationship: is_conjugate_acid_of CHEBI:131822 ! sulfamate [Term] id: CHEBI:35722 name: sulfated glycosaminoglycan namespace: chebi_ontology subset: 3_STAR synonym: "glycosaminoglycan sulfate" RELATED [ChEBI] synonym: "glycosaminoglycan sulfates" RELATED [ChEBI] synonym: "sulfated glycosaminoglycans" RELATED [ChEBI] is_a: CHEBI:18085 ! glycosaminoglycan is_a: CHEBI:35724 ! carbohydrate sulfate [Term] id: CHEBI:35724 name: carbohydrate sulfate namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate sulfates" RELATED [ChEBI] synonym: "carbohydrate sulphates" RELATED [ChEBI] is_a: CHEBI:25704 ! organic sulfate is_a: CHEBI:26819 ! sulfuric ester is_a: CHEBI:63299 ! carbohydrate derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35725 name: isopropyl ester namespace: chebi_ontology def: "Any carboxylic ester resulting from the formal condensation of a carboxylic acid with the hydroxy group of propan-2-ol." [] subset: 3_STAR synonym: "propan-2-yl ester" RELATED [ChEBI] synonym: "propan-2-yl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17824 ! propan-2-ol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.097" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.04460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(OC(C)C)(*)=O" xsd:string [Term] id: CHEBI:35727 name: triazoles namespace: chebi_ontology def: "An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms." [] subset: 3_STAR synonym: "triazole compounds" RELATED [ChEBI] is_a: CHEBI:68452 ! azole [Term] id: CHEBI:35731 name: osmium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "osmium coordination compounds" RELATED [ChEBI] synonym: "osmium coordination entities" RELATED [ChEBI] synonym: "osmium coordination entity" EXACT [ChEBI] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35732 ! osmium molecular entity [Term] id: CHEBI:35732 name: osmium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "osmium compounds" RELATED [ChEBI] synonym: "osmium molecular entities" RELATED [ChEBI] synonym: "osmium molecular entitiy" RELATED [ChEBI] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:30687 ! osmium atom [Term] id: CHEBI:35733 name: ruthenium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "ruthenium coordination compound" RELATED [ChEBI] synonym: "ruthenium coordination compounds" RELATED [ChEBI] synonym: "ruthenium coordination entities" RELATED [ChEBI] is_a: CHEBI:33861 ! transition element coordination entity is_a: CHEBI:35734 ! ruthenium molecular entity [Term] id: CHEBI:35734 name: ruthenium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "ruthenium compounds" RELATED [ChEBI] synonym: "ruthenium molecular entities" RELATED [ChEBI] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:30682 ! ruthenium atom [Term] id: CHEBI:35735 name: dicarboxylic acid monoamide namespace: chebi_ontology alt_id: CHEBI:13210 alt_id: CHEBI:23691 alt_id: CHEBI:6976 subset: 3_STAR synonym: "dicarboxylic acid monoamides" RELATED [ChEBI] xref: KEGG:C04131 is_a: CHEBI:23690 ! dicarboxylic acid amide relationship: is_conjugate_acid_of CHEBI:77450 ! dicarboxylic acid monoamide(1-) [Term] id: CHEBI:35737 name: monothiocarboxylic acid namespace: chebi_ontology def: "Compounds in which one oxygen of a carboxy group has been replaced by divalent sulfur; RC(=O)SH or RC(=S)OH." [] subset: 3_STAR synonym: "monothiocarboxylic acid" EXACT [ChEBI] synonym: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "monothiocarboxylic acids" RELATED [ChEBI] synonym: "thio acid" RELATED [ChEBI] is_a: CHEBI:33307 ! thiocarboxylic acid [Term] id: CHEBI:35740 name: liposaccharide namespace: chebi_ontology subset: 3_STAR synonym: "liposaccharides" RELATED [ChEBI] is_a: CHEBI:18059 ! lipid is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:35741 name: glycerolipid namespace: chebi_ontology def: "Any member of the group of lipids containing a common glycerol backbone to which at least one fatty acid-derived group is attached." [] subset: 3_STAR synonym: "glycerolipids" RELATED [ChEBI] xref: PMID:18606873 {source="Europe PMC"} is_a: CHEBI:18059 ! lipid relationship: has_functional_parent CHEBI:17754 ! glycerol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35742 name: tetracarboxylic acid namespace: chebi_ontology def: "An oxoacid containing four carboxy groups." [] subset: 3_STAR synonym: "tetracarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H4O8R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "179.99062" xsd:string [Term] id: CHEBI:35744 name: carbocyclic fatty acid namespace: chebi_ontology def: "Any fatty acid containing a ring composed of carbon atoms." [] subset: 3_STAR synonym: "carbocyclic fatty acids" RELATED [ChEBI] is_a: CHEBI:59238 ! cyclic fatty acid relationship: is_conjugate_acid_of CHEBI:157668 ! carbocyclic fatty acid anion [Term] id: CHEBI:35746 name: fatty aldehyde namespace: chebi_ontology def: "An aldehyde formally arising from reduction of the carboxylic acid group of its corresponding fatty acid, having a carbonyl group at one end of the carbon chain." [] subset: 3_STAR synonym: "a fatty aldehyde" RELATED [UniProt] synonym: "fatty aldehydes" RELATED [ChEBI] xref: PMID:15210368 {source="Europe PMC"} xref: PMID:21341652 {source="Europe PMC"} xref: PMID:21347727 {source="Europe PMC"} is_a: CHEBI:59768 ! aliphatic aldehyde 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 "[*]C=O" xsd:string [Term] id: CHEBI:35748 name: fatty acid ester namespace: chebi_ontology alt_id: CHEBI:27315 alt_id: CHEBI:35747 alt_id: CHEBI:78205 def: "A carboxylic ester in which the carboxylic acid component can be any fatty acid." [] subset: 3_STAR synonym: "a fatty acid ester" RELATED [UniProt] synonym: "FAEE" RELATED [SUBMITTER] synonym: "fatty acid esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:61697 ! fatty acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.00950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OC([*])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35753 name: tricarboxylic acid anion namespace: chebi_ontology def: "Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group." [] subset: 3_STAR synonym: "tricarboxylic acid anion" EXACT [ChEBI] synonym: "tricarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:27093 ! tricarboxylic acid [Term] id: CHEBI:35754 name: tetracarboxylic acid anion namespace: chebi_ontology def: "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups." [] subset: 3_STAR synonym: "tetracarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:35757 name: monocarboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:13657 alt_id: CHEBI:25382 alt_id: CHEBI:3407 def: "A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated." [] subset: 3_STAR synonym: "a monocarboxylate" RELATED [UniProt] synonym: "Carboxylate" RELATED [KEGG_COMPOUND] synonym: "Monocarboxylate" RELATED [KEGG_COMPOUND] synonym: "monocarboxylates" RELATED [ChEBI] synonym: "monocarboxylic acid anions" RELATED [ChEBI] xref: KEGG:C00060 is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:25384 ! monocarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.01000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:35776 name: arsenic oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "arsenic oxoanion" EXACT [ChEBI] synonym: "arsenic oxoanions" RELATED [ChEBI] synonym: "oxoanions of arsenic" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33459 ! pnictogen oxoanion [Term] id: CHEBI:35777 name: boron oxide namespace: chebi_ontology subset: 3_STAR synonym: "boron oxides" RELATED [ChEBI] synonym: "oxides of boron" RELATED [ChEBI] is_a: CHEBI:22916 ! boron molecular entity is_a: CHEBI:24836 ! inorganic oxide [Term] id: CHEBI:35779 name: dicarboxylic acid diamide namespace: chebi_ontology subset: 3_STAR synonym: "dicarboxylic acid diamide" EXACT [ChEBI] synonym: "dicarboxylic acid diamides" RELATED [ChEBI] is_a: CHEBI:23690 ! dicarboxylic acid amide [Term] id: CHEBI:35780 name: phosphate ion namespace: chebi_ontology def: "A phosphorus oxoanion that is the conjugate base of phosphoric acid." [] subset: 3_STAR synonym: "phosphate" RELATED [ChEBI] synonym: "phosphate ions" RELATED [ChEBI] synonym: "Pi" RELATED [ChEBI] is_a: CHEBI:33461 ! phosphorus oxoanion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:35782 name: diphosphate ion namespace: chebi_ontology alt_id: CHEBI:14177 alt_id: CHEBI:35781 subset: 3_STAR synonym: "diphosphate ions" RELATED [ChEBI] synonym: "PPi" RELATED [ChEBI] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:35783 name: bornane namespace: chebi_ontology subset: 3_STAR synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC] synonym: "bornane" EXACT IUPAC_NAME [IUPAC] synonym: "bornylane" RELATED [NIST_Chemistry_WebBook] synonym: "camphane" RELATED [ChemIDplus] xref: Beilstein:1900804 {source="Beilstein"} xref: CAS:464-15-3 {source="NIST Chemistry WebBook"} xref: CAS:464-15-3 {source="ChemIDplus"} xref: DrugBank:DB04501 xref: LIPID_MAPS_instance:LMPR0102120000 {source="LIPID MAPS"} xref: LIPID_MAPS_instance:LMPR0102120026 {source="LIPID MAPS"} is_a: CHEBI:35187 ! monoterpene is_a: CHEBI:35662 ! terpenoid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BEWYHVAWEKZDPP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.24992" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.14085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC1(C)CC2" xsd:string [Term] id: CHEBI:35788 name: seco-steroid namespace: chebi_ontology subset: 3_STAR synonym: "seco-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35789 name: oxo steroid namespace: chebi_ontology alt_id: CHEBI:24979 alt_id: CHEBI:25804 subset: 3_STAR synonym: "keto steroids" RELATED [ChEBI] synonym: "ketosteroids" RELATED [ChEBI] synonym: "oxo steroids" RELATED [ChEBI] synonym: "oxosteroids" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:35790 name: oxazole namespace: chebi_ontology def: "An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom." [] subset: 3_STAR synonym: "oxazole" EXACT [ChEBI] synonym: "oxazoles" RELATED [ChEBI] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:68452 ! azole [Term] id: CHEBI:35800 name: nitroso compound namespace: chebi_ontology def: "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen." [] subset: 3_STAR synonym: "nitroso compounds" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_part CHEBI:35801 ! nitroso group [Term] id: CHEBI:35801 name: nitroso group namespace: chebi_ontology subset: 3_STAR synonym: "-N=O" RELATED [IUPAC] synonym: "nitroso" EXACT IUPAC_NAME [IUPAC] synonym: "O=N-" RELATED [IUPAC] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group 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/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 "O=N*" xsd:string [Term] id: CHEBI:35803 name: nitrosamine namespace: chebi_ontology def: "N-Nitroso amines, compounds of the structure R2NNO. Compounds RNHNO are not ordinarily isolable, but they, too, are nitrosamines. The name is a contraction of N-nitrosoamine and, as such, does not require the N locant." [] subset: 3_STAR synonym: "N-Nitroso amines" RELATED [IUPAC] synonym: "nitrosamines" RELATED [ChEBI] xref: Wikipedia:Nitrosamine is_a: CHEBI:35800 ! nitroso compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N2OR2" 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 "[*]N([*])N=O" xsd:string [Term] id: CHEBI:35807 name: N-nitrosodimethylamine namespace: chebi_ontology alt_id: CHEBI:21778 alt_id: CHEBI:34874 subset: 3_STAR synonym: "1,1-Dimethyl-2-oxohydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "Dimethylnitrosamine" RELATED [KEGG_COMPOUND] synonym: "Dimethylnitrosoamine" RELATED [ChemIDplus] synonym: "DMN" RELATED [ChemIDplus] synonym: "N,N-Dimethylnitrosamine" RELATED [ChemIDplus] synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus] synonym: "N-Nitrosodimethylamine" EXACT [KEGG_COMPOUND] xref: CAS:62-75-9 {source="KEGG COMPOUND"} xref: CAS:62-75-9 {source="ChemIDplus"} xref: CAS:62-75-9 {source="NIST Chemistry WebBook"} xref: FooDB:FDB003496 xref: HMDB:HMDB0031419 xref: KEGG:C14704 xref: MetaCyc:CPD-18996 xref: PMID:10688537 {source="Europe PMC"} xref: PMID:15647563 {source="Europe PMC"} xref: PMID:15672376 {source="Europe PMC"} xref: PMID:16640298 {source="Europe PMC"} xref: PMID:25556763 {source="Europe PMC"} xref: PMID:32836149 {source="Europe PMC"} xref: PMID:33849366 {source="Europe PMC"} xref: PMID:34247699 {source="Europe PMC"} xref: PMID:34546846 {source="Europe PMC"} xref: PMID:8318659 {source="Europe PMC"} xref: PMID:8951235 {source="Europe PMC"} xref: PPDB:1645 xref: Wikipedia:N-Nitrosodimethylamine is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25435 ! mutagen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UMFJAHHVKNCGLG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.08192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)N=O" xsd:string [Term] id: CHEBI:35818 name: coccidiostat namespace: chebi_ontology def: "An agent useful in the treatment or prevention of coccidiosis in man or animals." [] subset: 3_STAR synonym: "anticoccidial agent" RELATED [ChEBI] synonym: "coccidiostats" RELATED [ChEBI] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:35819 name: branched-chain fatty acid namespace: chebi_ontology alt_id: CHEBI:22919 alt_id: CHEBI:3166 def: "Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids." [] subset: 3_STAR synonym: "BCFA" RELATED [ChEBI] synonym: "BCFAs" RELATED [ChEBI] synonym: "Branched chain fatty acid" RELATED [KEGG_COMPOUND] synonym: "branched fatty acid" RELATED [ChEBI] synonym: "branched fatty acids" RELATED [ChEBI] synonym: "branched-chain fatty acids" RELATED [ChEBI] xref: KEGG:C05996 xref: PMID:18318842 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58955 ! branched-chain fatty acid anion [Term] id: CHEBI:35820 name: antiprotozoal drug namespace: chebi_ontology def: "Any antimicrobial drug which is used to treat or prevent protozoal infections." [] subset: 3_STAR synonym: "antiprotozoal agent" RELATED [ChEBI] synonym: "antiprotozoal agents" RELATED [ChEBI] synonym: "antiprotozoal drugs" RELATED [ChEBI] xref: Wikipedia:Antiprotozoal_agent is_a: CHEBI:35442 ! antiparasitic agent is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:35821 name: anticholesteremic drug namespace: chebi_ontology alt_id: CHEBI:64906 def: "A substance used to lower plasma cholesterol levels." [] subset: 3_STAR synonym: "anticholesteremic" RELATED [ChEBI] synonym: "anticholesteremic agent" RELATED [ChEBI] synonym: "anticholesteremic drugs" RELATED [ChEBI] synonym: "antihypercholesterolemic" RELATED [ChEBI] synonym: "antihypercholesterolemic agent" RELATED [ChEBI] synonym: "antihypercholesterolemic agents" RELATED [ChEBI] synonym: "antihypercholesterolemic drug" RELATED [ChEBI] synonym: "antihypercholesterolemic drugs" RELATED [ChEBI] synonym: "antihypercholesterolemics" RELATED [ChEBI] synonym: "cholesterol inhibitor" RELATED [ChEBI] synonym: "cholesterol-lowering agent" RELATED [ChEBI] synonym: "cholesterol-lowering agents" RELATED [ChEBI] synonym: "cholesterol-lowering drug" RELATED [ChEBI] synonym: "cholesterol-lowering drugs" RELATED [ChEBI] synonym: "hypocholesteremic agent" RELATED [ChEBI] is_a: CHEBI:35679 ! antilipemic drug [Term] id: CHEBI:35822 name: arsenic hydride namespace: chebi_ontology subset: 3_STAR synonym: "arsenic hydrides" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:35881 ! pnictogen hydride [Term] id: CHEBI:35823 name: arsanes namespace: chebi_ontology def: "The saturated hydrides of tervalent arsenic, having the general formula AsnHn+2." [] subset: 3_STAR synonym: "arsanes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35822 ! arsenic hydride [Term] id: CHEBI:35842 name: antirheumatic drug namespace: chebi_ontology def: "A drug used to treat rheumatoid arthritis." [] subset: 3_STAR synonym: "anti-rheumatic drugs" RELATED [ChEBI] synonym: "antirheumatic agent" RELATED [ChEBI] synonym: "antirheumatic drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:35843 name: arsine oxides namespace: chebi_ontology def: "H3As=O and its hydrocarbyl derivatives." [] subset: 3_STAR synonym: "arsine oxides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:22632 ! arsenic molecular entity [Term] id: CHEBI:35845 name: gout suppressant namespace: chebi_ontology def: "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout." [] subset: 3_STAR synonym: "gout suppressants" RELATED [ChEBI] is_a: CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:35850 name: sulfone namespace: chebi_ontology def: "An organosulfur compound having the structure RS(=O)2R (R =/= H)." [] subset: 3_STAR synonym: "sulfone" EXACT [ChEBI] synonym: "sulfones" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:35856 name: lipoxygenase inhibitor namespace: chebi_ontology def: "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes." [] subset: 3_STAR synonym: "lipooxygenase inhibitor" RELATED [ChEBI] synonym: "lipoxygenase inhibitors" RELATED [ChEBI] is_a: CHEBI:76837 ! EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor [Term] id: CHEBI:35868 name: hydroxy monocarboxylic acid namespace: chebi_ontology def: "Any monocarboxylic acid which also contains a separate (alcoholic or phenolic) hydroxy substituent." [] subset: 3_STAR synonym: "hydroxy acid" RELATED [ChEBI] synonym: "hydroxy monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:24669 ! hydroxy carboxylic acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:36059 ! hydroxy monocarboxylic acid anion [Term] id: CHEBI:35871 name: oxo monocarboxylic acid namespace: chebi_ontology def: "Any monocarboxylic acid having at least one additional oxo functional group." [] subset: 3_STAR synonym: "oxo monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:25754 ! oxo carboxylic acid relationship: is_conjugate_acid_of CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35873 name: carboxylic anhydride namespace: chebi_ontology def: "Anhydrides derived from carboxylic acids." [] subset: 3_STAR synonym: "carboxylic anhydride" EXACT [ChEBI] synonym: "carboxylic anhydrides" EXACT IUPAC_NAME [IUPAC] synonym: "carboxylic anhydrides" RELATED [ChEBI] is_a: CHEBI:36586 ! carbonyl compound is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:35875 name: imidazopyrimidine namespace: chebi_ontology subset: 3_STAR synonym: "imidazopyrimidines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:35878 name: phosphanes namespace: chebi_ontology def: "The saturated hydrides of tervalent phosphorus having the general formula PnHn+2." [] subset: 3_STAR synonym: "phosphanes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35879 ! phosphorus hydride [Term] id: CHEBI:35879 name: phosphorus hydride namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus hydrides" RELATED [ChEBI] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:35881 ! pnictogen hydride [Term] id: CHEBI:35881 name: pnictogen hydride namespace: chebi_ontology subset: 3_STAR synonym: "pnictogen hydride" EXACT [ChEBI] synonym: "pnictogen hydrides" RELATED [ChEBI] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:35883 name: phosphine namespace: chebi_ontology def: "Phosphane (PH3) and compounds derived from it by substituting one, two or three hydrogen atoms by hydrocarbyl groups: RPH2, R2PH, R3P (R =/= H) are called primary, secondary and tertiary phosphines, respectively. A specific phosphine is preferably named as a substituted phosphane." [] subset: 3_STAR synonym: "fosfinas" RELATED [IUPAC] synonym: "phosphines" EXACT IUPAC_NAME [IUPAC] synonym: "phosphines" RELATED [ChEBI] xref: PMID:14629181 {source="Europe PMC"} xref: PMID:21241104 {source="Europe PMC"} xref: PMID:21399776 {source="Europe PMC"} xref: PMID:21699183 {source="Europe PMC"} xref: PMID:21714575 {source="Europe PMC"} xref: PMID:21854058 {source="Europe PMC"} xref: PMID:21957974 {source="Europe PMC"} is_a: CHEBI:26082 ! phosphorus molecular entity relationship: has_role CHEBI:35223 ! catalyst [Term] id: CHEBI:35902 name: oxo monocarboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:35178 alt_id: CHEBI:35901 subset: 3_STAR synonym: "oxo monocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:35903 ! oxo carboxylic acid anion relationship: is_conjugate_base_of CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35903 name: oxo carboxylic acid anion namespace: chebi_ontology def: "Any carboxylic acid anion containing at least one oxo group." [] subset: 3_STAR synonym: "oxo carboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:25754 ! oxo carboxylic acid [Term] id: CHEBI:35910 name: 2-oxo monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:11634 alt_id: CHEBI:1238 alt_id: CHEBI:13195 alt_id: CHEBI:13594 alt_id: CHEBI:19736 alt_id: CHEBI:35909 def: "Any monocarboxylic acid having a 2-oxo substituent." [] subset: 3_STAR synonym: "2-Oxo acid" RELATED [KEGG_COMPOUND] synonym: "2-oxo acid" RELATED [UniProt] synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxo monocarboxylic acids" RELATED [ChEBI] synonym: "2-Oxocarboxylate" RELATED [KEGG_COMPOUND] xref: KEGG:C00161 is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:35179 ! 2-oxo monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HO3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.02750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C([*])=O" xsd:string [Term] id: CHEBI:35923 name: hydroperoxide namespace: chebi_ontology def: "A monosubstitution product of hydrogen peroxide, HOOH." [] subset: 3_STAR synonym: "hydroperoxide" EXACT [ChEBI] synonym: "hydroperoxides" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides relationship: has_part CHEBI:29792 ! hydroperoxy group [Term] id: CHEBI:35924 name: peroxol namespace: chebi_ontology def: "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group." [] subset: 3_STAR synonym: "a hydroperoxide" RELATED [UniProt] synonym: "hydroperoxides" RELATED [IUPAC] synonym: "organic hydroperoxides" RELATED [ChEBI] synonym: "peroxols" EXACT IUPAC_NAME [IUPAC] synonym: "peroxols" RELATED [ChEBI] is_a: CHEBI:35923 ! hydroperoxide is_a: CHEBI:36963 ! organooxygen compound is_a: CHEBI:37863 ! chalcoperoxol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.00670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OO[*]" xsd:string [Term] id: CHEBI:35941 name: serotonergic agonist namespace: chebi_ontology def: "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders." [] subset: 3_STAR synonym: "5-HT agonist" RELATED [ChEBI] synonym: "5-hydroxytryptamine agonist" RELATED [ChEBI] synonym: "serotonergic agonists" RELATED [ChEBI] synonym: "serotonin agonist" RELATED [ChEBI] synonym: "serotonin agonists" RELATED [ChEBI] is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:35942 name: neurotransmitter agent namespace: chebi_ontology def: "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function." [] subset: 3_STAR synonym: "neurotransmitter agents" RELATED [ChEBI] is_a: CHEBI:23888 ! drug is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:35969 name: 3-hydroxy monocarboxylic acid namespace: chebi_ontology def: "A hydroxy monocarboxylic acid that has a hydroxy group beta to the carboxy group." [] subset: 3_STAR synonym: "3-hydroxy acid" RELATED [ChEBI] synonym: "3-hydroxy monocarboxylic acids" RELATED [ChEBI] synonym: "beta-hydroxy acid" RELATED [ChEBI] synonym: "beta-hydroxy acids" RELATED [ChEBI] synonym: "beta-hydroxy carboxylic acid" RELATED [ChEBI] synonym: "beta-hydroxy carboxylic acids" RELATED [ChEBI] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:61355 ! 3-hydroxy carboxylic acid [Term] id: CHEBI:35972 name: dihydroxy monocarboxylic acid namespace: chebi_ontology def: "Any hydroxy monocarboxylic acid carrying at least two hydroxy groups." [] subset: 3_STAR synonym: "dihydroxy monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:35973 name: 3-oxo monocarboxylic acid anion namespace: chebi_ontology def: "An oxo monocarboxylic acid anion having the oxo group located at the 3-position (R = H or organyl group)." [] subset: 3_STAR synonym: "3-oxo monocarboxylic acid anions" RELATED [ChEBI] synonym: "a 3-oxo acid" RELATED [UniProt] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:47881 ! 3-oxo monocarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.046" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C([O-])=O)C(*)=O" xsd:string [Term] id: CHEBI:35975 name: 5-oxo monocarboxylic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "5-oxo monocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35902 ! oxo monocarboxylic acid anion [Term] id: CHEBI:35983 name: 7-oxo monocarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "7-oxo monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:35871 ! oxo monocarboxylic acid [Term] id: CHEBI:35987 name: diamino acid namespace: chebi_ontology def: "Any amino acid carrying two amino groups." [] subset: 3_STAR is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:59561 ! diamino acid anion [Term] id: CHEBI:35990 name: bridged compound namespace: chebi_ontology def: "A polycyclic compound in which two rings have two or more atoms in common." [] subset: 3_STAR synonym: "bridged compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound [Term] id: CHEBI:36009 name: omega-6 fatty acid name: ω−6 fatty acid namespace: chebi_ontology def: "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid." [] subset: 3_STAR synonym: "omega-6 fatty acid" EXACT [] synonym: "omega-6 fatty acid" EXACT [ChEBI] synonym: "omega-6 fatty acids" RELATED [ChEBI] xref: PMID:19035453 {source="Europe PMC"} xref: PMID:19136835 {source="Europe PMC"} is_a: CHEBI:59549 ! essential fatty acid 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:36014 name: chloromethane namespace: chebi_ontology alt_id: CHEBI:25247 alt_id: CHEBI:33185 def: "A one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group." [] subset: 3_STAR synonym: "CH3Cl" RELATED [IUPAC] synonym: "chloromethane" EXACT [UniProt] synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC] synonym: "MeCl" RELATED [IUPAC] synonym: "methyl chloride" RELATED [ChemIDplus] synonym: "Methylchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "methylchloride" RELATED [ChemIDplus] synonym: "monochloromethane" RELATED [ChemIDplus] synonym: "R-40" RELATED [ChEBI] xref: Beilstein:1696839 {source="Beilstein"} xref: CAS:74-87-3 {source="ChemIDplus"} xref: CAS:74-87-3 {source="NIST Chemistry WebBook"} xref: CAS:74-87-3 {source="KEGG COMPOUND"} xref: Gmelin:24898 {source="Gmelin"} xref: KEGG:C19446 xref: MetaCyc:CPD-845 xref: PMID:12738255 {source="Europe PMC"} xref: PMID:7679475 {source="Europe PMC"} xref: Reaxys:1696839 {source="Reaxys"} xref: UM-BBD_compID:c0599 {source="UM-BBD"} xref: Wikipedia:Chloromethane is_a: CHEBI:23148 ! chloromethanes is_a: CHEBI:25253 ! methyl halides relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:76507 ! marine metabolite 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 "CH3Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3Cl/c1-2/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NEHMKBQYUWJMIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "50.48722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "49.99233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])([H])Cl" xsd:string [Term] id: CHEBI:36015 name: 1,1,1-trichloroethane namespace: chebi_ontology def: "A member of the class of chloroethanes carrying three chloro substituents at position 1." [] subset: 3_STAR synonym: "1,1,1-TCE" RELATED [ChemIDplus] synonym: "1,1,1-Trichloraethan" RELATED [ChEBI] synonym: "1,1,1-trichlorethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-T" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-trichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "Methylchloroform" RELATED [KEGG_COMPOUND] synonym: "methylchloroform" RELATED [NIST_Chemistry_WebBook] synonym: "methyltrichloromethane" RELATED [ChemIDplus] synonym: "trichloro-1,1,1-ethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1731614 {source="ChemIDplus"} xref: CAS:71-55-6 {source="ChemIDplus"} xref: CAS:71-55-6 {source="NIST Chemistry WebBook"} xref: CAS:71-55-6 {source="KEGG COMPOUND"} xref: Gmelin:82076 {source="Gmelin"} xref: HMDB:HMDB0041791 xref: KEGG:C18246 xref: PMID:16541244 {source="Europe PMC"} xref: PMID:20536226 {source="Europe PMC"} xref: PMID:23102696 {source="Europe PMC"} xref: PPDB:1511 xref: Reaxys:1731614 {source="Reaxys"} xref: Wikipedia:1\,1\,1-Trichloroethane is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:48354 ! polar solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UOCLXMDMGBRAIB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.40332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.93003" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:36016 name: chloroethanes namespace: chebi_ontology def: "A chloroalkane that is ethane in which one or more of the hydrogens is replaced by chlorine." [] subset: 3_STAR is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:23128 ! chloroalkane relationship: has_parent_hydride CHEBI:42266 ! ethane [Term] id: CHEBI:36018 name: 1,1,2-trichloroethane namespace: chebi_ontology def: "A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1 and 2." [] subset: 3_STAR synonym: "1,1,2-Trichloraethan" RELATED [ChEBI] synonym: "1,1,2-trichlorethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "1,2,2-trichloroethane" RELATED [ChemIDplus] synonym: "beta-T" RELATED [NIST_Chemistry_WebBook] synonym: "beta-trichloroethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1731726 {source="ChemIDplus"} xref: CAS:79-00-5 {source="ChemIDplus"} xref: CAS:79-00-5 {source="NIST Chemistry WebBook"} xref: CAS:79-00-5 {source="KEGG COMPOUND"} xref: Gmelin:239897 {source="Gmelin"} xref: KEGG:C19536 xref: PMID:20665324 {source="Europe PMC"} xref: PMID:22375547 {source="Europe PMC"} xref: PMID:23046725 {source="Europe PMC"} xref: PMID:23990262 {source="Europe PMC"} xref: Reaxys:1731726 {source="Reaxys"} xref: Wikipedia:1\,1\,2-Trichloroethane is_a: CHEBI:36016 ! chloroethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UBOXGVDOUJQMTN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.40332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.93003" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC(Cl)Cl" xsd:string [Term] id: CHEBI:36021 name: octadec-9-enoic acid namespace: chebi_ontology def: "An octadecenoic acid with a double bond at C-9." [] subset: 3_STAR synonym: "18:1, n-9" RELATED [ChEBI] synonym: "9-octadecenoic acid" RELATED [ChEBI] synonym: "C18:1, n-9" RELATED [ChEBI] synonym: "Delta(9)-octadecenoic acid" RELATED [ChemIDplus] synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1726541 {source="Beilstein"} xref: CAS:2027-47-6 {source="ChemIDplus"} xref: CAS:2027-47-6 {source="NIST Chemistry WebBook"} xref: PMID:20110887 {source="Europe PMC"} xref: PMID:22908585 {source="Europe PMC"} xref: PMID:23578483 {source="Europe PMC"} xref: PMID:24478215 {source="Europe PMC"} xref: Reaxys:1726541 {source="Reaxys"} is_a: CHEBI:25634 ! octadecenoic acid relationship: has_parent_hydride CHEBI:37605 ! octadec-9-ene relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:132944 ! octadec-9-enoate 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQPPMHVWECSIRJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "282.46136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.25588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" xsd:string [Term] id: CHEBI:36026 name: 1,1,2,2-tetrachloroethane namespace: chebi_ontology def: "A member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2." [] subset: 3_STAR synonym: "1,1,2,2-Tetrachloraethan" RELATED [ChEBI] synonym: "1,1,2,2-tetrachlorethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "1,1-dichloro-2,2-dichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "acetylene tetrachloride" RELATED [ChemIDplus] synonym: "s-Tetrachloroethane" RELATED [ChemIDplus] synonym: "sym-Tetrachloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "Tetrachloroethane" RELATED [KEGG_COMPOUND] xref: Beilstein:969206 {source="Beilstein"} xref: CAS:79-34-5 {source="ChemIDplus"} xref: CAS:79-34-5 {source="NIST Chemistry WebBook"} xref: CAS:79-34-5 {source="KEGG COMPOUND"} xref: Gmelin:184809 {source="Gmelin"} xref: KEGG:C19534 xref: MetaCyc:1122-TETRACHLOROETHANE xref: PMID:18830144 {source="Europe PMC"} xref: PMID:6767185 {source="Europe PMC"} xref: Reaxys:969206 {source="Reaxys"} xref: Wikipedia:1\,1\,2\,2-Tetrachloroethane is_a: CHEBI:36016 ! chloroethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPFMBZIOSGYJDE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.84808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.89106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)C(Cl)Cl" xsd:string [Term] id: CHEBI:36027 name: stilbenol name: stilbenol namespace: chebi_ontology def: "Any stilbenoid with at least one phenolic group." [] subset: 3_STAR synonym: "stilbenol" EXACT [ChEBI] is_a: CHEBI:26776 ! stilbenoid is_a: CHEBI:33853 ! phenols 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:36029 name: butenoate namespace: chebi_ontology subset: 3_STAR synonym: "butenoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:58951 ! short-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.081" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.02895" xsd:string [Term] id: CHEBI:36033 name: icosatetraenoic acid namespace: chebi_ontology def: "A 20-carbon, polyunsaturated fatty acid having four double bonds at unspecified positions." [] subset: 3_STAR synonym: "20:4" RELATED [ChEBI] synonym: "C20:4" RELATED [ChEBI] synonym: "eicosatetraenoic acid" RELATED [ChEBI] synonym: "eicosatetraenoic acids" RELATED [ChEBI] synonym: "icosatetraenoic acid" EXACT [ChEBI] synonym: "icosatetraenoic acids" RELATED [ChEBI] xref: PMID:23475189 {source="Europe PMC"} is_a: CHEBI:132539 ! fatty acid 20:4 is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:53339 ! olefinic fatty acid relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78804 ! Caenorhabditis elegans metabolite relationship: is_conjugate_acid_of CHEBI:62920 ! icosatetraenoate 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 "OC([*])=O" xsd:string [Term] id: CHEBI:36043 name: antimicrobial drug namespace: chebi_ontology def: "A drug used to treat or prevent microbial infections." [] subset: 3_STAR synonym: "antimicrobial drugs" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent is_a: CHEBI:35441 ! antiinfective agent [Term] id: CHEBI:36044 name: antiviral drug namespace: chebi_ontology def: "A substance used in the prophylaxis or therapy of virus diseases." [] subset: 3_STAR synonym: "anti-viral drug" RELATED [ChEBI] synonym: "anti-virus drug" RELATED [ChEBI] synonym: "antiviral drugs" RELATED [ChEBI] is_a: CHEBI:22587 ! antiviral agent is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:36047 name: antibacterial drug namespace: chebi_ontology def: "A drug used to treat or prevent bacterial infections." [] subset: 3_STAR synonym: "antibacterial drugs" RELATED [ChEBI] xref: Wikipedia:Antibacterial is_a: CHEBI:33282 ! antibacterial agent is_a: CHEBI:36043 ! antimicrobial drug [Term] id: CHEBI:36053 name: acaricide drug namespace: chebi_ontology def: "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks)." [] subset: 3_STAR synonym: "acaricide drugs" RELATED [ChEBI] xref: Wikipedia:Acaricide is_a: CHEBI:22153 ! acaricide is_a: CHEBI:35442 ! antiparasitic agent [Term] id: CHEBI:36054 name: benzoate ester namespace: chebi_ontology def: "Esters of benzoic acid or substituted benzoic acids." [] subset: 3_STAR synonym: "benzoate ester" EXACT [ChEBI] synonym: "benzoate esters" RELATED [ChEBI] synonym: "benzoic acid esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:62732 ! aromatic ester relationship: has_functional_parent CHEBI:22723 ! benzoic acids property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36059 name: hydroxy monocarboxylic acid anion namespace: chebi_ontology def: "Any monocarboxylic acid anion carrying at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxy monocarboxylic acid anions" RELATED [ChEBI] synonym: "hydroxymonocarboxylic acid anion" RELATED [ChEBI] synonym: "hydroxymonocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:36063 name: oxytocic namespace: chebi_ontology def: "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients)." [] subset: 3_STAR synonym: "oxytocic" EXACT [ChEBI] synonym: "oxytocic agents" RELATED [ChEBI] synonym: "oxytocic drugs" RELATED [ChEBI] synonym: "uterine stimulants" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:36064 name: taxane namespace: chebi_ontology subset: 3_STAR synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus] synonym: "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" RELATED [ChemIDplus] synonym: "taxane" EXACT IUPAC_NAME [IUPAC] xref: CAS:1605-68-1 {source="ChemIDplus"} is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKPFODGZWDEEBT-QFIAKTPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "276.49984" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "276.28170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C" xsd:string [Term] id: CHEBI:36078 name: cholanoid namespace: chebi_ontology alt_id: CHEBI:22867 alt_id: CHEBI:50419 subset: 3_STAR synonym: "bile acids and derivatives" RELATED [LIPID_MAPS] synonym: "cholanoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMST04 {source="LIPID MAPS"} is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35519 ! cholane [Term] id: CHEBI:36080 name: protein namespace: chebi_ontology alt_id: CHEBI:13677 alt_id: CHEBI:14911 def: "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome." [] subset: 3_STAR synonym: "proteins" EXACT IUPAC_NAME [IUPAC] is_a: PR:000000001 ! protein equivalent_to: PR:000000001 ! protein 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:36084 name: dihydroxybenzoate namespace: chebi_ontology def: "A hydroxybenzoate that is the conjugate base of dihydroxybenzoic acid." [] subset: 3_STAR synonym: "dihydroxybenzoate" EXACT [ChEBI] synonym: "dihydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:24675 ! hydroxybenzoate relationship: is_conjugate_base_of CHEBI:23778 ! dihydroxybenzoic acid [Term] id: CHEBI:36093 name: inorganic chloride namespace: chebi_ontology subset: 3_STAR synonym: "inorganic chloride salt" RELATED [ChEBI] synonym: "inorganic chloride salts" RELATED [ChEBI] synonym: "inorganic chlorides" RELATED [ChEBI] is_a: CHEBI:17996 ! chloride is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:24839 ! inorganic salt 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:36094 name: organic chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "organic chloride salts" RELATED [ChEBI] is_a: CHEBI:17996 ! chloride is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:51069 ! organic halide salt 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:36128 name: cyclopropanecarboxylate namespace: chebi_ontology subset: 3_STAR xref: Beilstein:3537480 {source="Beilstein"} xref: Gmelin:745858 {source="Gmelin"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:23500 ! cyclopropanecarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMGUBTXCNDTFJI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.08130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C1CC1" xsd:string [Term] id: CHEBI:36130 name: cyclic terpene ketone namespace: chebi_ontology def: "An alicyclic ketone in which the carbocyclic ring structure forms part of a terpene skeleton." [] subset: 3_STAR synonym: "cyclic terpene ketone" EXACT [ChEBI] is_a: CHEBI:26872 ! terpene ketone is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:36132 name: alicyclic ketone namespace: chebi_ontology def: "A cyclic ketone in which the carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system." [] subset: 3_STAR synonym: "alicyclic ketone" EXACT [IUPAC] synonym: "alicyclic ketones" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:3992 ! cyclic ketone relationship: has_parent_hydride CHEBI:33654 ! alicyclic compound [Term] id: CHEBI:36140 name: cyclopentanones namespace: chebi_ontology def: "Any alicyclic ketone that consists of a cyclopentane skeleton substituted by at least one oxo group." [] subset: 3_STAR is_a: CHEBI:36132 ! alicyclic ketone [Term] id: CHEBI:36141 name: quinone namespace: chebi_ontology alt_id: CHEBI:13684 alt_id: CHEBI:26517 def: "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)." [] subset: 3_STAR synonym: "Chinon" RELATED [ChEBI] synonym: "quinone" EXACT [IUPAC] synonym: "quinones" EXACT IUPAC_NAME [IUPAC] synonym: "quinones" RELATED [ChEBI] xref: Wikipedia:Quinone is_a: CHEBI:3992 ! cyclic ketone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36151 name: heptenoic acid namespace: chebi_ontology def: "A C7, medium-chain fatty acid carrying a double bond at any position along the main chain." [] subset: 3_STAR synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "heptenoic acids" RELATED [ChEBI] xref: CAS:25377-46-2 {source="ChemIDplus"} is_a: CHEBI:25413 ! monounsaturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.08373" xsd:string [Term] id: CHEBI:36180 name: butenedioate namespace: chebi_ontology alt_id: CHEBI:22956 alt_id: CHEBI:22957 subset: 3_STAR synonym: "but-2-enedioate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:874013 {source="Gmelin"} is_a: CHEBI:61336 ! C4-dicarboxylate relationship: is_conjugate_base_of CHEBI:37155 ! hydrogen butenedioate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.05628" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.99641" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])C([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:36186 name: cyclobutanedicarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "cyclobutanedicarboxylic acids" RELATED [ChEBI] is_a: CHEBI:156473 ! cyclobutanes is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:36205 name: cyclobutanedicarboxylate namespace: chebi_ontology subset: 3_STAR synonym: "cyclobutanedicarboxylates" RELATED [ChEBI] is_a: CHEBI:156473 ! cyclobutanes is_a: CHEBI:28965 ! dicarboxylic acid dianion [Term] id: CHEBI:36219 name: alpha-lactose namespace: chebi_ontology alt_id: CHEBI:35461 alt_id: CHEBI:43627 alt_id: CHEBI:6353 def: "The alpha-anomer of lactose." [] subset: 3_STAR synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose" RELATED [IUPAC] synonym: "alpha-Lactose" EXACT [KEGG_COMPOUND] synonym: "alpha-lactose" EXACT [UniProt] synonym: "Anhydrous lactose" RELATED [KEGG_COMPOUND] synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" RELATED [IUPAC] synonym: "LACTOSE" RELATED [PDBeChem] synonym: "Lactose" RELATED [KEGG_COMPOUND] synonym: "Milk sugar" RELATED [KEGG_COMPOUND] synonym: "WURCS=2.0/2,2,1/[a2122h-1a_1-5][a2112h-1b_1-5]/1-2/a4-b1" RELATED [GlyTouCan] xref: Beilstein:90842 {source="Beilstein"} xref: CAS:14641-93-1 {source="ChemIDplus"} xref: Drug_Central:1535 {source="DrugCentral"} xref: DrugBank:DB04465 xref: GlyGen:G88362QR xref: GlyTouCan:G88362QR xref: MetaCyc:LACTOSE xref: PDBeChem:LBT xref: PMID:2432147 {source="Europe PMC"} xref: Reaxys:90842 {source="Reaxys"} is_a: CHEBI:17716 ! lactose 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-XLOQQCSPSA-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)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:36233 name: disaccharide namespace: chebi_ontology alt_id: CHEBI:23844 alt_id: CHEBI:4654 def: "A compound in which two monosaccharides are joined by a glycosidic bond." [] subset: 3_STAR synonym: "disacarido" RELATED [ChEBI] synonym: "disacaridos" RELATED [IUPAC] synonym: "Disaccharid" RELATED [ChEBI] synonym: "Disaccharide" EXACT [KEGG_COMPOUND] synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC] synonym: "Disacharid" RELATED [ChEBI] xref: KEGG:C01911 is_a: CHEBI:50699 ! oligosaccharide 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:36237 name: cholanic acid namespace: chebi_ontology def: "A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24." [] subset: 3_STAR synonym: "cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:25312-65-6 {source="ChemIDplus"} xref: Patent:JP2008069152 xref: Reaxys:13246008 {source="Reaxys"} is_a: CHEBI:36278 ! cholanic acids property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H40O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPKLZQLYODPWTM-KBMWBBLPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.57320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.30283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O" xsd:string [Term] id: CHEBI:36238 name: 5beta-cholanic acid namespace: chebi_ontology subset: 3_STAR synonym: "(5beta)-cholan-24-oic acid" RELATED [ChemIDplus] synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" RELATED [ChemIDplus] synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5beta-cholanic acid" EXACT [ChemIDplus] synonym: "5beta-cholanoic acid" RELATED [ChemIDplus] synonym: "ursocholanic acid" RELATED [ChemIDplus] xref: Beilstein:3214794 {source="Beilstein"} xref: CAS:546-18-9 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMST04010441 {source="LIPID MAPS"} is_a: CHEBI:36237 ! cholanic acid is_a: CHEBI:36248 ! 5beta-cholanic acids property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H40O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RPKLZQLYODPWTM-LVVAJZGHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.57320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.30283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O" xsd:string [Term] id: CHEBI:36248 name: 5beta-cholanic acids namespace: chebi_ontology def: "Members of the class of cholanic acids based on a 5beta-cholane skeleton." [] subset: 3_STAR is_a: CHEBI:136889 ! 5beta steroid is_a: CHEBI:36278 ! cholanic acids relationship: has_parent_hydride CHEBI:20664 ! 5beta-cholane [Term] id: CHEBI:36258 name: but-2-enoate namespace: chebi_ontology alt_id: CHEBI:11530 alt_id: CHEBI:19482 alt_id: CHEBI:36251 def: "The conjugate base of but-2-enoic acid." [] subset: 3_STAR synonym: "2-butenoate" RELATED [ChEBI] synonym: "but-2-enoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587578 {source="Beilstein"} xref: Gmelin:324282 {source="Gmelin"} is_a: CHEBI:36029 ! butenoate relationship: is_conjugate_base_of CHEBI:17217 ! 2-butenoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5O2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LDHQCZJRKDOVOX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "85.08130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "85.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C)=CC([O-])=O" xsd:string [Term] id: CHEBI:36265 name: transition element oxoacid namespace: chebi_ontology subset: 3_STAR synonym: "transition element oxoacids" RELATED [ChEBI] synonym: "transition metal oxoacid" RELATED [ChEBI] synonym: "transition metal oxoacids" RELATED [ChEBI] is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:36278 name: cholanic acids namespace: chebi_ontology alt_id: CHEBI:23166 alt_id: CHEBI:23211 subset: 1_STAR is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:47891 ! steroid acid [Term] id: CHEBI:36299 name: tricarboxylic acid monoanion namespace: chebi_ontology subset: 3_STAR synonym: "tricarboxylic acid monoanions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion [Term] id: CHEBI:36300 name: tricarboxylic acid dianion namespace: chebi_ontology subset: 3_STAR synonym: "tricarboxylic acid dianions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion [Term] id: CHEBI:36306 name: icosa-5,8,11,14-tetraenoic acid namespace: chebi_ontology def: "Any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14." [] subset: 3_STAR synonym: "5,8,11,14-20:4" RELATED [ChEBI] synonym: "5,8,11,14-eicosatetraenoic acid" RELATED [ChEBI] synonym: "5,8,11,14-eicosatetraenoic acids" RELATED [ChEBI] synonym: "5,8,11,14-icosatetraenoic acid" RELATED [ChEBI] synonym: "5,8,11,14-icosatetraenoic acids" RELATED [ChEBI] synonym: "C20:4, n-6,9,12,15" RELATED [ChEBI] synonym: "eicosa-5,8,11,14-tetraenoic acid" RELATED [ChEBI] synonym: "eicosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI] synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "icosa-5,8,11,14-tetraenoic acids" RELATED [ChEBI] xref: LINCS:LSM-6527 is_a: CHEBI:36033 ! icosatetraenoic 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/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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZXBAPSDXZZRGB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.46688" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.24023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" xsd:string [Term] id: CHEBI:36309 name: cyclic tetrapyrrole namespace: chebi_ontology subset: 3_STAR synonym: "cyclic tetrapyrroles" RELATED [ChEBI] synonym: "macrocyclic tetrapyrrole" RELATED [ChEBI] synonym: "macrocyclic tetrapyrroles" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26932 ! tetrapyrrole is_a: CHEBI:47882 ! cyclic polypyrrole [Term] id: CHEBI:36313 name: glycerophosphocholine namespace: chebi_ontology alt_id: CHEBI:26698 alt_id: CHEBI:35763 def: "The glycerol phosphate ester of a phosphocholine. A nutrient with many different roles in human health." [] subset: 3_STAR synonym: "glycerophosphocholines" RELATED [ChEBI] xref: PMID:8467564 {source="Europe PMC"} is_a: CHEBI:36700 ! phosphocholines is_a: CHEBI:37739 ! glycerophospholipid [Term] id: CHEBI:36326 name: octadecanoid namespace: chebi_ontology def: "Unsaturated C18 fatty acids and skeletally related compounds." [] subset: 3_STAR synonym: "octadecanoids" RELATED [ChEBI] is_a: CHEBI:15904 ! long-chain fatty acid is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:131860 ! octadecanoid anion [Term] id: CHEBI:36329 name: HPODE namespace: chebi_ontology def: "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid." [] subset: 3_STAR synonym: "HPODEs" RELATED [ChEBI] xref: PMID:23680403 {source="Europe PMC"} is_a: CHEBI:189832 ! hydroperoxy polyunsaturated fatty acid is_a: CHEBI:36326 ! octadecanoid relationship: has_functional_parent CHEBI:17351 ! linoleic acid relationship: is_conjugate_acid_of CHEBI:131862 ! HPODE(1-) [Term] id: CHEBI:36333 name: local anaesthetic namespace: chebi_ontology def: "Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block." [] subset: 3_STAR synonym: "anesthesique local" RELATED [ChEBI] synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC] synonym: "local anaesthetics" RELATED [ChEBI] synonym: "local anesthetics" RELATED [ChEBI] synonym: "Lokalanaesthetikum" RELATED [ChEBI] is_a: CHEBI:38867 ! anaesthetic [Term] id: CHEBI:36335 name: trypanocidal drug namespace: chebi_ontology def: "A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida." [] subset: 3_STAR synonym: "antitrypanosomal agent" RELATED [ChEBI] synonym: "antitrypanosomal agents" RELATED [ChEBI] synonym: "antitrypanosomal drug" RELATED [ChEBI] synonym: "antitrypanosomal drugs" RELATED [ChEBI] synonym: "trypanocidal drugs" RELATED [ChEBI] synonym: "trypanocide" RELATED [ChEBI] synonym: "trypanosomicidal agents" RELATED [ChEBI] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:36336 name: naphthalenesulfonic acid namespace: chebi_ontology subset: 3_STAR synonym: "naphthalenesulfonic acids" RELATED [ChEBI] is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:36337 name: strychnidine namespace: chebi_ontology subset: 3_STAR synonym: "strychnidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:44534 {source="Beilstein"} is_a: CHEBI:26509 ! quinoline alkaloid is_a: CHEBI:38482 ! indole alkaloid fundamental parent is_a: CHEBI:38514 ! quinoline alkaloid fundamental parent is_a: CHEBI:52157 ! organic heteroheptacyclic compound is_a: CHEBI:65323 ! monoterpenoid indole alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H24N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGRTUYYPROFOFX-ZMUQRAOQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "320.42814" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "320.18886" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]" xsd:string [Term] id: CHEBI:36338 name: lepton namespace: chebi_ontology def: "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin)." [] subset: 3_STAR synonym: "leptons" RELATED [ChEBI] is_a: CHEBI:33233 ! fundamental particle is_a: CHEBI:36340 ! fermion [Term] id: CHEBI:36339 name: baryon namespace: chebi_ontology def: "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy)." [] subset: 3_STAR synonym: "baryons" RELATED [ChEBI] is_a: CHEBI:36340 ! fermion is_a: CHEBI:36344 ! hadron [Term] id: CHEBI:36340 name: fermion namespace: chebi_ontology def: "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi." [] subset: 3_STAR synonym: "fermion" EXACT IUPAC_NAME [IUPAC] synonym: "fermions" RELATED [ChEBI] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36341 name: boson namespace: chebi_ontology def: "Particle of integer spin quantum number following Bose-Einstein statistics. Bosons are named after Satyendra Nath Bose." [] subset: 3_STAR synonym: "boson" EXACT IUPAC_NAME [IUPAC] synonym: "bosons" RELATED [ChEBI] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36342 name: subatomic particle namespace: chebi_ontology def: "A particle smaller than an atom." [] subset: 3_STAR synonym: "subatomic particles" RELATED [ChEBI] xref: Wikipedia:Subatomic_particle is_a: BFO:0000040 ! material entity [Term] id: CHEBI:36343 name: composite particle namespace: chebi_ontology def: "A subatomic particle known to have substructure (i.e. consisting of smaller particles)." [] subset: 3_STAR synonym: "composite particles" RELATED [ChEBI] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36344 name: hadron namespace: chebi_ontology def: "Hadron is a subatomic particle which experiences the strong force." [] subset: 3_STAR synonym: "hadrons" RELATED [ChEBI] is_a: CHEBI:36343 ! composite particle [Term] id: CHEBI:36347 name: nuclear particle namespace: chebi_ontology def: "A nucleus or any of its constituents in any of their energy states." [] subset: 3_STAR synonym: "nuclear particle" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36342 ! subatomic particle [Term] id: CHEBI:36357 name: polyatomic entity namespace: chebi_ontology def: "Any molecular entity consisting of more than one atom." [] subset: 3_STAR synonym: "polyatomic entities" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity relationship: has_part CHEBI:24433 ! group property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36358 name: polyatomic ion namespace: chebi_ontology def: "An ion consisting of more than one atom." [] subset: 3_STAR synonym: "polyatomic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36359 name: phosphorus oxoacid derivative namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus oxoacid derivative" EXACT [ChEBI] is_a: CHEBI:33241 ! oxoacid derivative is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives relationship: has_functional_parent CHEBI:33457 ! phosphorus oxoacid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36360 name: phosphorus oxoacids and derivatives namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26082 ! phosphorus molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36361 name: phosphorous acid namespace: chebi_ontology alt_id: CHEBI:26081 alt_id: CHEBI:29196 subset: 3_STAR synonym: "[P(OH)3]" RELATED [IUPAC] synonym: "H3PO3" RELATED [NIST_Chemistry_WebBook] synonym: "H3PO3" RELATED [IUPAC] synonym: "P(OH)3" RELATED [IUPAC] synonym: "phosphite" RELATED [UniProt] synonym: "phosphorige Saeure" RELATED [ChEBI] synonym: "phosphorous acid" EXACT [IUPAC] synonym: "trihydrogen trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:10294-56-1 {source="ChemIDplus"} xref: CAS:10294-56-1 {source="NIST Chemistry WebBook"} xref: Gmelin:164068 {source="Gmelin"} is_a: CHEBI:33457 ! phosphorus oxoacid relationship: is_conjugate_acid_of CHEBI:29258 ! dihydrogenphosphite relationship: is_tautomer_of CHEBI:44976 ! phosphonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O3P/c1-4(2)3/h1-3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OJMIONKXNSYLSR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.99578" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.98198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP(O[H])O[H]" xsd:string [Term] id: CHEBI:36364 name: alkaline earth salt namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth salts" RELATED [ChEBI] is_a: CHEBI:24866 ! salt is_a: CHEBI:33299 ! alkaline earth molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3638 name: chloroquine namespace: chebi_ontology def: "An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis." [] subset: 3_STAR synonym: "Aralen" RELATED BRAND_NAME [DrugBank] synonym: "Artrichin" RELATED BRAND_NAME [DrugBank] synonym: "Bemaphate" RELATED BRAND_NAME [DrugBank] synonym: "Capquin" RELATED BRAND_NAME [DrugBank] synonym: "Chlorochin" RELATED [ChemIDplus] synonym: "Chloroquine" EXACT [KEGG_COMPOUND] synonym: "chloroquine" RELATED INN [WHO_MedNet] synonym: "chloroquine" RELATED INN [ChemIDplus] synonym: "chloroquinum" RELATED INN [ChemIDplus] synonym: "cloroquina" RELATED INN [ChemIDplus] synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" RELATED [NIST_Chemistry_WebBook] synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Nivaquine B" RELATED BRAND_NAME [DrugBank] synonym: "Resoquine" RELATED BRAND_NAME [DrugBank] synonym: "Reumachlor" RELATED BRAND_NAME [DrugBank] synonym: "Sanoquin" RELATED BRAND_NAME [DrugBank] xref: Beilstein:482809 {source="Beilstein"} xref: CAS:54-05-7 {source="NIST Chemistry WebBook"} xref: CAS:54-05-7 {source="ChemIDplus"} xref: CAS:54-05-7 {source="KEGG COMPOUND"} xref: Drug_Central:607 {source="DrugCentral"} xref: DrugBank:DB00608 xref: Gmelin:781126 {source="Gmelin"} xref: HMDB:HMDB0014746 xref: KEGG:C07625 xref: KEGG:D02366 xref: LINCS:LSM-1901 xref: Patent:DE683692 xref: Patent:US2233970 xref: PDBeChem:CLQ xref: PMID:11198399 {source="Europe PMC"} xref: PMID:17594118 {source="Europe PMC"} xref: PMID:18052874 {source="Europe PMC"} xref: PMID:19426658 {source="Europe PMC"} xref: PMID:23288916 {source="Europe PMC"} xref: PMID:23580861 {source="Europe PMC"} xref: PMID:23635029 {source="Europe PMC"} xref: PMID:23644906 {source="Europe PMC"} xref: PMID:23706562 {source="Europe PMC"} xref: PMID:23852712 {source="Europe PMC"} xref: PMID:23891850 {source="Europe PMC"} xref: PMID:25285162 {source="Europe PMC"} xref: Reaxys:482809 {source="Reaxys"} xref: Wikipedia:Chloroquine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:36709 ! aminoquinoline is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:88230 ! autophagy inhibitor relationship: is_conjugate_base_of CHEBI:149484 ! chloroquine(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H26ClN3" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHTVZRBIWZFKQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "319.87200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.18153" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" xsd:string [Term] id: CHEBI:36387 name: chloroalkene namespace: chebi_ontology def: "A compound derived from an alkene by replacing a hydrogen atom with a chlorine atom." [] subset: 3_STAR synonym: "chloroalkenes" RELATED [ChEBI] is_a: CHEBI:39482 ! chloroolefin is_a: CHEBI:5610 ! haloalkene [Term] id: CHEBI:36388 name: saturated organic heterocyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "saturated heterocyclic parent hydride" RELATED [ChEBI] synonym: "saturated heterocyclic parent hydrides" RELATED [ChEBI] synonym: "saturated organic heterocyclic parents" RELATED [ChEBI] is_a: CHEBI:35552 ! heterocyclic organic fundamental parent [Term] id: CHEBI:36389 name: saturated organic heteromonocyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "saturated heteromonocyclic parent hydride" RELATED [ChEBI] synonym: "saturated heteromonocyclic parent hydrides" RELATED [ChEBI] synonym: "saturated organic heteromonocyclic parents" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:36388 ! saturated organic heterocyclic parent [Term] id: CHEBI:3639 name: chlorothalonil namespace: chebi_ontology def: "A dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops." [] subset: 3_STAR synonym: "1,3-Dicyanotetrachlorobenzene" RELATED [ChemIDplus] synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" RELATED [ChemIDplus] synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorothalonil" EXACT [KEGG_COMPOUND] synonym: "chlorothalonil" EXACT [UniProt] synonym: "Daconil" RELATED BRAND_NAME [KEGG_COMPOUND] synonym: "m-TCPN" RELATED [ChemIDplus] synonym: "m-Tetrachlorophthalonitrile" RELATED [ChemIDplus] synonym: "meta-TCPN" RELATED [ChemIDplus] synonym: "meta-Tetrachlorophthalodinitrile" RELATED [ChemIDplus] synonym: "Tetrachloroisophthalonitrile" RELATED [KEGG_COMPOUND] synonym: "TPN" RELATED [KEGG_COMPOUND] xref: Beilstein:1978326 {source="Beilstein"} xref: CAS:1897-45-6 {source="NIST Chemistry WebBook"} xref: CAS:1897-45-6 {source="KEGG COMPOUND"} xref: KEGG:C11037 xref: Patent:US3290353 xref: Patent:US3652637 xref: Pesticides:chlorothalonil {source="Alan Wood's Pesticides"} xref: PMID:11016668 {source="Europe PMC"} xref: PMID:14575671 {source="Europe PMC"} xref: PMID:17482661 {source="Europe PMC"} xref: PMID:23116300 {source="Europe PMC"} xref: PMID:23866729 {source="Europe PMC"} xref: PMID:24455968 {source="Europe PMC"} xref: PMID:24984836 {source="Europe PMC"} xref: PMID:24990551 {source="Europe PMC"} xref: PPDB:150 xref: Reaxys:1978326 {source="Reaxys"} xref: Wikipedia:Chlorothalonil is_a: CHEBI:26888 ! tetrachlorobenzene is_a: CHEBI:51308 ! dinitrile is_a: CHEBI:87034 ! aromatic fungicide relationship: has_functional_parent CHEBI:38218 ! isophthalonitrile 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 "C8Cl4N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CRQQGFGUEAVUIL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.90988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.88156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" xsd:string [Term] id: CHEBI:36401 name: cycloalkadiene namespace: chebi_ontology def: "An unsaturated monocyclic hydrocarbon having two endocyclic double bonds." [] subset: 3_STAR synonym: "cycloalkadiene" EXACT IUPAC_NAME [IUPAC] synonym: "cycloalkadienes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36403 ! monocyclic olefin [Term] id: CHEBI:36403 name: monocyclic olefin namespace: chebi_ontology def: "A monocyclic hydrocarbon having any number of double bonds." [] subset: 3_STAR synonym: "monocyclic olefins" RELATED [ChEBI] is_a: CHEBI:33642 ! cyclic olefin [Term] id: CHEBI:36404 name: cyclohexene namespace: chebi_ontology def: "A cycloalkene that is cylohexane with a single double bond." [] subset: 3_STAR synonym: "1,2,3,4-tetrahydrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1-cyclohexene" RELATED [NIST_Chemistry_WebBook] synonym: "3,4,5,6-tetrahydrobenzene" RELATED [ChemIDplus] synonym: "benzene tetrahydride" RELATED [NIST_Chemistry_WebBook] synonym: "benzenetetrahydride" RELATED [ChemIDplus] synonym: "cyclohex-1-ene" RELATED [NIST_Chemistry_WebBook] synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC] synonym: "tetrahydrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "Zyklohexen" RELATED [ChEBI] xref: Beilstein:906737 {source="Beilstein"} xref: CAS:110-83-8 {source="ChemIDplus"} xref: CAS:110-83-8 {source="NIST Chemistry WebBook"} xref: Gmelin:1659 {source="Gmelin"} xref: PMID:24227283 {source="Europe PMC"} xref: Reaxys:906737 {source="Reaxys"} xref: Wikipedia:Cyclohexene is_a: CHEBI:33643 ! cycloalkene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HGCIXCUEYOPUTN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "82.14360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "82.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCC=CC1" xsd:string [Term] id: CHEBI:36416 name: mancude organic heterotricyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "mancude organic heterotricyclic parents" RELATED [ChEBI] synonym: "mancude-ring organic heterotricyclic parents" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:35571 ! mancude organic heterocyclic parent [Term] id: CHEBI:36505 name: labdane namespace: chebi_ontology subset: 3_STAR synonym: "labdane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6774712 {source="Beilstein"} is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H38" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LEWJAHURGICVRE-AISVETHESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "278.524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "278.29735" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CC[C@@]2([C@@H](CC[C@@H](CC)C)[C@H](CC[C@@]2([H])C1(C)C)C)C" xsd:string [Term] id: CHEBI:36560 name: zinc oxide namespace: chebi_ontology alt_id: CHEBI:30186 alt_id: CHEBI:32311 subset: 3_STAR synonym: "oxido de cinc" RELATED [ChEBI] synonym: "oxyde de zinc" RELATED [ChEBI] synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC] synonym: "Zinkoxid" RELATED [ChEBI] synonym: "ZnO" RELATED [IUPAC] xref: CAS:1314-13-2 {source="ChemIDplus"} xref: CAS:1314-13-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:4240 {source="DrugCentral"} xref: Gmelin:13738 {source="Gmelin"} xref: KEGG:D01170 xref: PPDB:1321 xref: Wikipedia:Zinc_Oxide is_a: CHEBI:27364 ! zinc molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "OZn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O.Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLOMVQKBTHCTTD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.38940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.92406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Zn]" xsd:string [Term] id: CHEBI:36562 name: main-group coordination entity namespace: chebi_ontology def: "A coordination entity in which the central atom to which the ligands are attached comes from groups 1, 2, 13, 14, 15, 16, 17, or 18 of the periodic table." [] subset: 3_STAR synonym: "main group coordination compounds" RELATED [ChEBI] synonym: "main-group coordination entities" RELATED [ChEBI] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33579 ! main group molecular entity [Term] id: CHEBI:36563 name: zinc group coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc group coordination compounds" RELATED [ChEBI] synonym: "zinc group coordination entities" RELATED [ChEBI] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33673 ! zinc group molecular entity [Term] id: CHEBI:36566 name: zinc coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc coordination compounds" RELATED [ChEBI] synonym: "zinc coordination entities" RELATED [ChEBI] is_a: CHEBI:27364 ! zinc molecular entity is_a: CHEBI:36563 ! zinc group coordination entity [Term] id: CHEBI:36586 name: carbonyl compound namespace: chebi_ontology def: "Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives." [] subset: 3_STAR synonym: "carbonyl compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36587 ! organic oxo compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_part CHEBI:23019 ! carbonyl group property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36587 name: organic oxo compound namespace: chebi_ontology def: "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element." [] subset: 3_STAR synonym: "organic oxo compounds" RELATED [ChEBI] synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:72695 ! organic molecule relationship: has_part CHEBI:46629 ! oxo group property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36604 name: metal carbonyl namespace: chebi_ontology def: "A coordination entity that is coordination complex of a metals with one or more carbon monoxide ligands." [] subset: 3_STAR synonym: "metal carbonyls" EXACT IUPAC_NAME [IUPAC] synonym: "metal carbonyls" RELATED [ChEBI] xref: Wikipedia:Metal_carbonyl is_a: CHEBI:33240 ! coordination entity [Term] id: CHEBI:36605 name: phthalic anhydride namespace: chebi_ontology def: "The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid." [] subset: 3_STAR synonym: "1,2-benzenedicarboxylic acid anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-dioxophthalan" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-isobenzofurandione" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-phthalandione" RELATED [ChemIDplus] synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC] synonym: "o-phthalic acid anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "ortho-phthalic acid anhydride" RELATED [ChEBI] synonym: "phthalic anhydride" EXACT [ChemIDplus] synonym: "Phthalsaeureanhydrid" RELATED [ChEBI] xref: Beilstein:118515 {source="Beilstein"} xref: CAS:85-44-9 {source="NIST Chemistry WebBook"} xref: CAS:85-44-9 {source="ChemIDplus"} xref: Gmelin:27200 {source="Gmelin"} xref: PMID:12269934 {source="Europe PMC"} xref: PMID:1447476 {source="Europe PMC"} xref: PMID:21901887 {source="Europe PMC"} xref: PMID:21902644 {source="Europe PMC"} xref: PMID:22222149 {source="Europe PMC"} xref: PMID:22883110 {source="Europe PMC"} xref: PMID:22887795 {source="Europe PMC"} xref: PMID:23549605 {source="Europe PMC"} xref: PMID:23680900 {source="Europe PMC"} xref: Reaxys:118515 {source="Reaxys"} xref: Wikipedia:Phthalic_anhydride is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride is_a: CHEBI:38831 ! 2-benzofurans 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 "C8H4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LGRFSURHDFAFJT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "148.11556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.01604" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1OC(=O)c2ccccc12" xsd:string [Term] id: CHEBI:36606 name: acid anhydride namespace: chebi_ontology def: "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl." [] subset: 3_STAR synonym: "acid anhydride" EXACT [IUPAC] synonym: "acid anhydrides" EXACT IUPAC_NAME [IUPAC] synonym: "acid anhydrides" RELATED [ChEBI] synonym: "anhydride d'acide" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:36607 name: cyclic acid anhydride namespace: chebi_ontology def: "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring." [] subset: 3_STAR synonym: "cyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC] synonym: "cyclic acid anhydrides" RELATED [ChEBI] synonym: "cyclic anhydrides" RELATED [IUPAC] is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:36608 name: acyclic acid anhydride namespace: chebi_ontology subset: 3_STAR synonym: "acyclic acid anhydride" EXACT [ChEBI] synonym: "acyclic acid anhydrides" EXACT IUPAC_NAME [IUPAC] synonym: "acyclic acid anhydrides" RELATED [ChEBI] synonym: "acyclic anhydrides" RELATED [IUPAC] is_a: CHEBI:36606 ! acid anhydride [Term] id: CHEBI:36609 name: cyclic dicarboxylic anhydride namespace: chebi_ontology def: "An acid anhydride derived by loss of water between two carboxylic groups in the same molecule so as to close a ring." [] subset: 3_STAR synonym: "cyclic carboxylic acid anhydrides" RELATED [ChEBI] synonym: "cyclic carboxylic anhydride" RELATED [ChEBI] synonym: "cyclic dicarboxylic anhydrides" RELATED [ChEBI] is_a: CHEBI:35873 ! carboxylic anhydride is_a: CHEBI:36607 ! cyclic acid anhydride [Term] id: CHEBI:36610 name: acetic anhydride namespace: chebi_ontology def: "An acyclic carboxylic anhydride derived from acetic acid." [] subset: 3_STAR synonym: "(CH3CO)2O" RELATED [ChEBI] synonym: "(MeCO)2O" RELATED [ChEBI] synonym: "Ac2O" RELATED [ChEBI] synonym: "acetanhydride" RELATED [NIST_Chemistry_WebBook] synonym: "acetic acid anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC] synonym: "acetyl acetate" RELATED [HMDB] synonym: "acetyl oxide" RELATED [ChemIDplus] synonym: "anhydride acetique" RELATED [ChEBI] synonym: "Essigsaeureanhydrid" RELATED [ChEBI] synonym: "ethanoic anhydrate" RELATED [NIST_Chemistry_WebBook] synonym: "ethanoic anhydride" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:385737 {source="Beilstein"} xref: CAS:108-24-7 {source="ChemIDplus"} xref: CAS:108-24-7 {source="NIST Chemistry WebBook"} xref: Gmelin:26415 {source="Gmelin"} xref: HMDB:HMDB0031646 xref: PMID:25704707 {source="Europe PMC"} xref: PMID:25857991 {source="Europe PMC"} xref: PMID:26139873 {source="Europe PMC"} xref: PMID:26256347 {source="Europe PMC"} xref: Reaxys:385737 {source="Reaxys"} xref: Wikipedia:Acetic_anhydride is_a: CHEBI:36631 ! acyclic carboxylic anhydride relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:33893 ! reagent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WFDIJRYMOXRFFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.08864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)OC(C)=O" xsd:string [Term] id: CHEBI:36615 name: triterpenoid namespace: chebi_ontology alt_id: CHEBI:27151 alt_id: CHEBI:9748 def: "Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups)." [] subset: 3_STAR synonym: "Triterpenoid" EXACT [] synonym: "triterpenoides" RELATED [] synonym: "triterpenoids" RELATED [] xref: KEGG:C06085 is_a: CHEBI:26873 ! terpenoid property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:36616 name: quinoxaline namespace: chebi_ontology def: "A naphthyridine in which the nitrogens are at positions 1 and 4." [] subset: 3_STAR synonym: "1,4-benzodiazine" RELATED [ChemIDplus] synonym: "1,4-diazanaphthalene" RELATED [ChemIDplus] synonym: "1,4-naphthyridine" RELATED [NIST_Chemistry_WebBook] synonym: "benzo[a]pyrazine" RELATED [NIST_Chemistry_WebBook] synonym: "benzoparadiazine" RELATED [ChemIDplus] synonym: "benzopyrazine" RELATED [ChEBI] synonym: "Chinoxalin" RELATED [ChEBI] synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:109351 {source="Beilstein"} xref: CAS:91-19-0 {source="KEGG COMPOUND"} xref: CAS:91-19-0 {source="NIST Chemistry WebBook"} xref: CAS:91-19-0 {source="ChemIDplus"} xref: Gmelin:82755 {source="Gmelin"} xref: KEGG:C18575 xref: PMID:16406213 {source="Europe PMC"} xref: PMID:24328679 {source="Europe PMC"} xref: PMID:24476762 {source="Europe PMC"} xref: PMID:27349448 {source="Europe PMC"} xref: Reaxys:109351 {source="Reaxys"} xref: Wikipedia:Quinoxaline is_a: CHEBI:36624 ! naphthyridine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSCHRSMBECNVNS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.14672" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2nccnc2c1" xsd:string [Term] id: CHEBI:36622 name: benzimidazole namespace: chebi_ontology def: "A mancude organic heterobicyclic parent that is a heterocyclic organic compound comprising fused benzene and imidazole rings." [] subset: 3_STAR synonym: "Benzimidazol" RELATED [ChEBI] synonym: "benzimidazole" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Benzimidazole is_a: CHEBI:22715 ! benzimidazoles is_a: CHEBI:35570 ! mancude organic heterobicyclic parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05310" xsd:string [Term] id: CHEBI:36623 name: 4H-benzimidazole namespace: chebi_ontology subset: 3_STAR synonym: "4H-benzimidazole" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VSTRESXSGAUGKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13602" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=CC=C2N=CN=C12" xsd:string [Term] id: CHEBI:36624 name: naphthyridine namespace: chebi_ontology def: "Any one of eight organic heterobicyclic compounds that have a naphthalene skeleton in which two of the carbons are replaced by nitrogens. A 'closed' class." [] subset: 3_STAR synonym: "naphthyridine" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Naphthyridine 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 "C8H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.147" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.05310" xsd:string [Term] id: CHEBI:36631 name: acyclic carboxylic anhydride namespace: chebi_ontology subset: 3_STAR synonym: "acyclic carboxylic acid anhydrides" EXACT IUPAC_NAME [IUPAC] synonym: "acyclic carboxylic anhydride" EXACT [ChEBI] synonym: "acyclic carboxylic anhydrides" RELATED [ChEBI] is_a: CHEBI:35873 ! carboxylic anhydride is_a: CHEBI:36608 ! acyclic acid anhydride [Term] id: CHEBI:36639 name: 2H-benzimidazole namespace: chebi_ontology subset: 3_STAR synonym: "2H-benzimidazole" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLMVLMCSXDIGSW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13602" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1N=c2ccccc2=N1" xsd:string [Term] id: CHEBI:36641 name: 3aH-benzimidazole namespace: chebi_ontology subset: 3_STAR synonym: "3aH-benzimidazole" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36622 ! benzimidazole relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:41275 ! 1H-benzimidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VRKAZVNMMPXRKG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13602" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC2N=CN=C2C=C1" xsd:string [Term] id: CHEBI:36651 name: tellurium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "tellurium coordination compounds" RELATED [ChEBI] synonym: "tellurium coordination entities" RELATED [ChEBI] synonym: "tellurium coordination entity" EXACT [ChEBI] is_a: CHEBI:33305 ! tellurium molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:36660 name: elemental tellurium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33305 ! tellurium molecular entity [Term] id: CHEBI:36668 name: aluminium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "aluminium coordination compounds" RELATED [ChEBI] synonym: "aluminium coordination entities" RELATED [ChEBI] synonym: "aluminium coordination entity" EXACT [ChEBI] synonym: "aluminum coordination compounds" RELATED [ChEBI] is_a: CHEBI:33620 ! aluminium molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:36682 name: polychlorinated dibenzodioxine namespace: chebi_ontology def: "Any dibenzodioxine in which two or more hydrogens have been replaced by chlorines." [] subset: 3_STAR synonym: "dioxin" RELATED [ChEBI] synonym: "dioxins" RELATED [ChEBI] synonym: "PCDD" RELATED [ChEBI] synonym: "PCDDs" RELATED [ChEBI] synonym: "polychlorinated dibenzodioxines" RELATED [ChEBI] synonym: "polychlorinated dibenzodioxins" RELATED [ChEBI] xref: Wikipedia:Polychlorinated_dibenzodioxins is_a: CHEBI:134045 ! polychlorinated dibenzodioxines and related compounds is_a: CHEBI:23825 ! dibenzodioxine is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36683 name: organochlorine compound namespace: chebi_ontology def: "An organochlorine compound is a compound containing at least one carbon-chlorine bond." [] subset: 3_STAR synonym: "an organochlorine molecule" RELATED [UniProt] synonym: "chloroorganic compounds" RELATED [ChEBI] synonym: "chlororganische Verbindungen" RELATED [ChEBI] synonym: "organochloride" RELATED [ChEBI] synonym: "organochloride compound" RELATED [ChEBI] synonym: "organochloride compounds" RELATED [ChEBI] synonym: "organochlorides" RELATED [ChEBI] synonym: "organochlorine compound" EXACT [ChEBI] synonym: "organochlorine compounds" RELATED [ChEBI] xref: MetaCyc:Chlorides xref: Wikipedia:Organochloride is_a: CHEBI:17792 ! organohalogen compound is_a: CHEBI:17996 ! chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.453" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*Cl" xsd:string 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:36685 name: chlorocarboxylic acid namespace: chebi_ontology def: "A carboxylic acid containing at least one chloro group." [] subset: 3_STAR synonym: "chlorocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:36686 name: chloroarene namespace: chebi_ontology def: "A compound derived from an arene by replacing a hydrogen atom with a chlorine atom." [] subset: 3_STAR synonym: "aryl chloride" RELATED [ChEBI] synonym: "aryl chlorides" RELATED [ChEBI] synonym: "chloroarenes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:36687 name: acyl chloride namespace: chebi_ontology def: "A compound consisting of an acyl group bonded to chlorine." [] subset: 3_STAR synonym: "acid chloride" RELATED [ChEBI] synonym: "acyl chlorides" RELATED [ChEBI] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37579 ! acyl halide [Term] id: CHEBI:36688 name: heterotricyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterotricyclic compound" EXACT [ChEBI] synonym: "heterotricyclic compounds" EXACT IUPAC_NAME [IUPAC] synonym: "heterotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:33671 ! heteropolycyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36693 name: 1,3-dichlorobenzene namespace: chebi_ontology def: "A dichlorobenzene carrying chloro substituents at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "m-dichlorobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "m-phenylene dichloride" RELATED [NIST_Chemistry_WebBook] synonym: "meta-Dichlorobenzene" RELATED [KEGG_COMPOUND] synonym: "meta-dichlorobenzene" RELATED [ChemIDplus] synonym: "metadichlorobenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:956618 {source="Beilstein"} xref: CAS:541-73-1 {source="ChemIDplus"} xref: CAS:541-73-1 {source="NIST Chemistry WebBook"} xref: CAS:541-73-1 {source="KEGG COMPOUND"} xref: Gmelin:142106 {source="Gmelin"} xref: HMDB:HMDB0059855 xref: KEGG:C19397 xref: PMID:1352205 {source="Europe PMC"} xref: PMID:22283148 {source="Europe PMC"} xref: PMID:3952733 {source="Europe PMC"} xref: PMID:4035682 {source="Europe PMC"} xref: PMID:6470924 {source="Europe PMC"} xref: Reaxys:956618 {source="Reaxys"} is_a: CHEBI:23697 ! dichlorobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZPQOPVIELGIULI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.00136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.96901" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cccc(Cl)c1" xsd:string [Term] id: CHEBI:36699 name: corticosteroid hormone namespace: chebi_ontology def: "Any of a class of steroid hormones that are produced in the adrenal cortex." [] subset: 3_STAR synonym: "adrenal cortex hormones" RELATED [ChEBI] synonym: "corticosteroid hormones" RELATED [ChEBI] is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:50858 ! corticosteroid [Term] id: CHEBI:36700 name: phosphocholines namespace: chebi_ontology def: "Any compound having phosphocholine as part of its structure." [] subset: 3_STAR synonym: "choline phosphates" RELATED [ChEBI] synonym: "O-phosphocholines" RELATED [ChEBI] synonym: "phosphorylcholines" RELATED [ChEBI] is_a: CHEBI:23213 ! choline ester is_a: CHEBI:23217 ! cholines is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36702 name: 2-acyl-1-alkyl-sn-glycero-3-phosphocholine namespace: chebi_ontology alt_id: CHEBI:11498 alt_id: CHEBI:19008 alt_id: CHEBI:19436 alt_id: CHEBI:58666 def: "An alkyl,acyl-sn-glycero-3-phosphocholine in which unspecified alkyl and acyl groups are located at positions 1 and 2 respectively." [] subset: 3_STAR synonym: "1-O-alkyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [UniProt] synonym: "1-Organyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "1-Radyl-2-acyl-sn-glycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines" RELATED [ChEBI] synonym: "2-acyl-1-alkyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] xref: KEGG:C05212 is_a: CHEBI:35284 ! ammonium betaine is_a: CHEBI:68489 ! alkyl,acyl-sn-glycero-3-phosphocholine is_a: CHEBI:78186 ! 1-alkyl-2-acyl-glycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H18NO7PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "283.21550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "283.08209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" xsd:string [Term] id: CHEBI:36707 name: 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine namespace: chebi_ontology alt_id: CHEBI:11238 alt_id: CHEBI:11496 alt_id: CHEBI:19004 alt_id: CHEBI:19434 alt_id: CHEBI:595 alt_id: CHEBI:63915 def: "A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl group is specified as acetyl; a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis." [] subset: 3_STAR synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [KEGG_COMPOUND] synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] synonym: "2-acetyl-1-alkyl-sn-glycero-3-phosphocholine zwitterion" RELATED [ChEBI] synonym: "a 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [UniProt] synonym: "platelet-activating factor" RELATED [ChEBI] xref: KEGG:C04598 xref: PMID:7639802 {source="Europe PMC"} is_a: CHEBI:36702 ! 2-acyl-1-alkyl-sn-glycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H21NO7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "298.25000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.10556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C" xsd:string [Term] id: CHEBI:36709 name: aminoquinoline namespace: chebi_ontology def: "Any member of the class of quinolines in which the quinoline skeleton is substituted by one or more amino or substituted-amino groups." [] subset: 3_STAR synonym: "aminoquinoline" EXACT [ChEBI] synonym: "aminoquinolines" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:36718 name: dichlorobiphenyl namespace: chebi_ontology def: "Any polychlorobiphenyl with molecular formula C12H8Cl2." [] subset: 3_STAR synonym: "dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:53156 ! polychlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.09732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.00031" xsd:string [Term] id: CHEBI:36719 name: trichlorobiphenyl namespace: chebi_ontology def: "Any polychlorobiphenyl with molecular formula C12H7Cl3." [] subset: 3_STAR synonym: "trichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "trichlorobiphenyls" RELATED [ChEBI] is_a: CHEBI:53156 ! polychlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.54208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.96133" xsd:string [Term] id: CHEBI:36720 name: tetrachlorobiphenyl namespace: chebi_ontology def: "Any polychlorobiphenyl with molecular formula C12H6Cl4." [] subset: 3_STAR synonym: "tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:53156 ! polychlorobiphenyl 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/mass "291.98684" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "289.92236" xsd:string [Term] id: CHEBI:36721 name: pentachlorobiphenyl namespace: chebi_ontology def: "Any polychlorobiphenyl with molecular formula C12H5Cl5." [] subset: 3_STAR synonym: "pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "pentachlorobiphenyls" RELATED [ChEBI] is_a: CHEBI:53156 ! polychlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H5Cl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.43160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "323.88339" xsd:string [Term] id: CHEBI:36722 name: hexachlorobiphenyl namespace: chebi_ontology def: "Any polychlorobiphenyl with molecular formula C12H4Cl6." [] subset: 3_STAR synonym: "hexachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC] synonym: "hexachlorobiphenyls" RELATED [ChEBI] is_a: CHEBI:53156 ! polychlorobiphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.87636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.84442" xsd:string [Term] id: CHEBI:36740 name: alpha-pinene namespace: chebi_ontology alt_id: CHEBI:10326 alt_id: CHEBI:22467 def: "A pinene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6 respectively." [] subset: 3_STAR synonym: "(+-)-2-pinene" RELATED [UM-BBD] synonym: "(+-)-alpha-pinene" RELATED [UM-BBD] synonym: "2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC] synonym: "2-pinene" RELATED [ChemIDplus] synonym: "acintene A" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Pinene" EXACT [KEGG_COMPOUND] synonym: "alpha-pinene" EXACT [UniProt] synonym: "pin-2(3)-ene" RELATED [UM-BBD] synonym: "pin-2-ene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3194807 {source="ChemIDplus"} xref: BPDB:2017 xref: CAS:2437-95-8 {source="KEGG COMPOUND"} xref: CAS:80-56-8 {source="NIST Chemistry WebBook"} xref: CAS:80-56-8 {source="KEGG COMPOUND"} xref: CAS:80-56-8 {source="ChemIDplus"} xref: KEGG:C09880 xref: KNApSAcK:C00000805 xref: LIPID_MAPS_instance:LMPR0102120017 {source="LIPID MAPS"} xref: MetaCyc:Alpha-pinene xref: PMID:11868675 {source="Europe PMC"} xref: PMID:23513743 {source="Europe PMC"} xref: Reaxys:3194807 {source="Reaxys"} xref: UM-BBD_compID:c0634 {source="UM-BBD"} xref: Wikipedia:Alpha-Pinene is_a: CHEBI:17187 ! pinene 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 "C10H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRWFGVWFFZKLTI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.23404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=CCC2CC1C2(C)C" xsd:string [Term] id: CHEBI:36756 name: farnesane namespace: chebi_ontology def: "A sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10." [] subset: 3_STAR synonym: "2,6,10-trimethyldodecane" EXACT IUPAC_NAME [IUPAC] synonym: "Farnesan" RELATED [NIST_Chemistry_WebBook] synonym: "farnesane" EXACT [NIST_Chemistry_WebBook] xref: Beilstein:1719672 {source="Beilstein"} xref: CAS:3891-98-3 {source="NIST Chemistry WebBook"} xref: CAS:3891-98-3 {source="ChemIDplus"} xref: LIPID_MAPS_instance:LMPR0103010000 {source="LIPID MAPS"} xref: MetaCyc:CPD-8764 xref: Patent:US2008098645 xref: Patent:US7399323 xref: Reaxys:1719672 {source="Reaxys"} is_a: CHEBI:18310 ! alkane is_a: CHEBI:35189 ! sesquiterpene 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 "C15H32" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YFHFHLSMISYUAQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.41458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.25040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CCCC(C)CCCC(C)C" xsd:string [Term] id: CHEBI:36757 name: farnesane sesquiterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "farnesane sesquiterpenoid" EXACT [ChEBI] synonym: "farnesane sesquiterpenoids" RELATED [ChEBI] is_a: CHEBI:26658 ! sesquiterpenoid relationship: has_parent_hydride CHEBI:36756 ! farnesane [Term] id: CHEBI:36758 name: apo carotenoid sesquiterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "apo carotenoid sesquiterpenoids" RELATED [ChEBI] synonym: "apocarotenoid sesquiterpenoid" RELATED [ChEBI] synonym: "apocarotenoid sesquiterpenoids" RELATED [ChEBI] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:53183 ! apo carotenoid [Term] id: CHEBI:36765 name: gibberellane namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:35190 ! diterpene relationship: is_enantiomer_of CHEBI:36766 ! ent-gibberellane [Term] id: CHEBI:36766 name: ent-gibberellane namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:35190 ! diterpene relationship: is_enantiomer_of CHEBI:36765 ! gibberellane [Term] id: CHEBI:36770 name: labdane diterpenoid namespace: chebi_ontology def: "Any diterpenoid with a labdane skeleton." [] subset: 3_STAR synonym: "labdane diterpenoids" RELATED [ChEBI] synonym: "labdanes" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36505 ! labdane [Term] id: CHEBI:36773 name: camphor namespace: chebi_ontology def: "A cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid." [] subset: 3_STAR synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-bornanone" RELATED [NIST_Chemistry_WebBook] synonym: "2-camphanone" RELATED [NIST_Chemistry_WebBook] synonym: "2-keto-1,7,7-trimethylnorcamphane" RELATED [ChemIDplus] synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Camphor" EXACT [KEGG_COMPOUND] synonym: "camphor" EXACT [UniProt] synonym: "camphor" EXACT [ChemIDplus] synonym: "Formosa camphor" RELATED [NIST_Chemistry_WebBook] synonym: "gum camphor" RELATED [ChemIDplus] synonym: "Japan camphor" RELATED [NIST_Chemistry_WebBook] synonym: "Kampfer" RELATED [NIST_Chemistry_WebBook] synonym: "laurel camphor" RELATED [NIST_Chemistry_WebBook] synonym: "root bark oil" RELATED [ChemIDplus] synonym: "spirit of camphor" RELATED [ChemIDplus] xref: Beilstein:1907611 {source="ChemIDplus"} xref: Beilstein:3196099 {source="ChemIDplus"} xref: Beilstein:6475830 {source="Beilstein"} xref: CAS:464-48-2 {source="KEGG COMPOUND"} xref: CAS:76-22-2 {source="ChemIDplus"} xref: CAS:76-22-2 {source="NIST Chemistry WebBook"} xref: CAS:76-22-2 {source="KEGG COMPOUND"} xref: Drug_Central:470 {source="DrugCentral"} xref: DrugBank:DB01744 xref: Gmelin:83275 {source="Gmelin"} xref: KEGG:C00809 xref: KEGG:C18369 xref: KEGG:D00098 xref: KNApSAcK:C00000135 xref: LIPID_MAPS_instance:LMPR0102120001 {source="LIPID MAPS"} xref: MetaCyc:Camphor xref: PMID:17488023 {source="Europe PMC"} xref: PMID:19384733 {source="Europe PMC"} xref: PMID:20950270 {source="Europe PMC"} xref: PMID:21562741 {source="Europe PMC"} xref: PMID:21620923 {source="Europe PMC"} xref: PMID:21777420 {source="Europe PMC"} xref: PMID:21906366 {source="Europe PMC"} xref: Reaxys:3196099 {source="Reaxys"} xref: Wikipedia:Camphor is_a: CHEBI:22912 ! bornane monoterpenoid is_a: CHEBI:23446 ! cyclic monoterpene 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 "C10H16O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DSSYKIVIOFKYAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.23340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.12012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC1(C)C(=O)C2" xsd:string [Term] id: CHEBI:36785 name: carbobicyclic compound namespace: chebi_ontology def: "A bicyclic compound in which all the ring atoms are carbon." [] subset: 3_STAR synonym: "carbobicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33636 ! bicyclic compound is_a: CHEBI:35294 ! carbopolycyclic compound [Term] id: CHEBI:36786 name: tetralins namespace: chebi_ontology def: "Compounds containing a tetralin skeleton." [] subset: 3_STAR synonym: "1,2,3,4-tetrahydronaphthalenes" RELATED [ChEBI] is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:36791 name: escitalopram namespace: chebi_ontology def: "A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram." [] subset: 3_STAR synonym: "(+)-citalopram" RELATED [ChEBI] synonym: "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-citalopram" RELATED [ChemIDplus] synonym: "escitalopram" RELATED INN [WHO_MedNet] synonym: "escitalopramum" RELATED INN [WHO_MedNet] synonym: "Esertia" RELATED BRAND_NAME [KEGG_DRUG] synonym: "S(+)-citalopram" RELATED [ChemIDplus] synonym: "S-(+)-citalopram" RELATED [ChEBI] xref: Beilstein:9001444 {source="Beilstein"} xref: CAS:128196-01-0 {source="ChemIDplus"} xref: Drug_Central:1053 {source="DrugCentral"} xref: DrugBank:DB01175 xref: HMDB:HMDB0005028 xref: KEGG:D07913 xref: LINCS:LSM-3569 xref: PMID:14501259 {source="Europe PMC"} xref: PMID:14594439 {source="Europe PMC"} xref: PMID:14708881 {source="Europe PMC"} xref: PMID:15200745 {source="Europe PMC"} xref: PMID:15609164 {source="Europe PMC"} xref: PMID:16266205 {source="Europe PMC"} xref: PMID:16421462 {source="Europe PMC"} xref: PMID:16937393 {source="Europe PMC"} xref: PMID:16953656 {source="Europe PMC"} xref: PMID:18789789 {source="Europe PMC"} xref: PMID:19710642 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: PMID:24172161 {source="Europe PMC"} xref: PMID:24176515 {source="Europe PMC"} xref: PMID:24289655 {source="Europe PMC"} xref: PMID:24424469 {source="Europe PMC"} xref: PMID:24469525 {source="Europe PMC"} xref: PMID:24528284 {source="Europe PMC"} xref: Wikipedia:Escitalopram is_a: CHEBI:77397 ! 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) inhibitor relationship: is_conjugate_base_of CHEBI:77406 ! escitalopram(1+) relationship: is_enantiomer_of CHEBI:36792 ! (R)-citalopram property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H21FN2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSEQXVZVJXJVFP-FQEVSTJZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.39202" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.16379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" xsd:string [Term] id: CHEBI:36792 name: (R)-citalopram namespace: chebi_ontology def: "A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram." [] subset: 3_STAR synonym: "(-)-citalopram" RELATED [ChEBI] synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" RELATED [ChEBI] synonym: "(R)-(-)-citalopram" RELATED [ChEBI] xref: Beilstein:9001443 {source="Beilstein"} xref: PMID:14501259 {source="Europe PMC"} xref: Reaxys:9001443 {source="Reaxys"} is_a: CHEBI:77397 ! 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile relationship: is_conjugate_base_of CHEBI:77405 ! (R)-citalopram(1+) relationship: is_enantiomer_of CHEBI:36791 ! escitalopram property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H21FN2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSEQXVZVJXJVFP-HXUWFJFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.39202" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.16379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" xsd:string [Term] id: CHEBI:36793 name: (S)-bupropion namespace: chebi_ontology subset: 3_STAR synonym: "(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8684198 {source="Beilstein"} is_a: CHEBI:3219 ! bupropion relationship: is_enantiomer_of CHEBI:36794 ! (R)-bupropion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H18ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNPPWIUOZRMYNY-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.74086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.10769" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" xsd:string [Term] id: CHEBI:36794 name: (R)-bupropion namespace: chebi_ontology subset: 3_STAR synonym: "(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8684199 {source="Beilstein"} is_a: CHEBI:3219 ! bupropion relationship: is_enantiomer_of CHEBI:36793 ! (S)-bupropion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H18ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNPPWIUOZRMYNY-SECBINFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.74086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.10769" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1" xsd:string [Term] id: CHEBI:3680 name: chrysanthemic acid namespace: chebi_ontology def: "A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3." [] subset: 3_STAR synonym: "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chrysanthemic acid" EXACT [KEGG_COMPOUND] synonym: "chrysanthemummonocarboxylic acid" RELATED [ChemIDplus] synonym: "Chrysanthemumsaeure" RELATED [ChEBI] xref: Beilstein:2043418 {source="ChemIDplus"} xref: CAS:10453-89-1 {source="KEGG COMPOUND"} xref: CAS:10453-89-1 {source="ChemIDplus"} xref: KEGG:C09842 xref: LINCS:LSM-21601 xref: Patent:CN101830795 xref: Patent:US2010210721 xref: PMID:13083 {source="Europe PMC"} xref: PMID:16328989 {source="Europe PMC"} xref: PMID:17226179 {source="Europe PMC"} xref: PMID:24253739 {source="Europe PMC"} is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid 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 "C10H16O2" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLOPRKKSAJMMEW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.23284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CC1C(C(O)=O)C1(C)C" xsd:string [Term] id: CHEBI:36807 name: hydrochloride namespace: chebi_ontology def: "A salt formally resulting from the reaction of hydrochloric acid with an organic base." [] subset: 3_STAR synonym: "Hydrochlorid" RELATED [ChEBI] synonym: "hydrochloride salts" RELATED [ChEBI] synonym: "hydrochlorides" RELATED [ChEBI] is_a: CHEBI:36094 ! organic chloride salt property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36810 name: (trifluoromethyl)benzene namespace: chebi_ontology def: "A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group." [] subset: 3_STAR synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,alpha,alpha-trifluorotoluene" RELATED [NIST_Chemistry_WebBook] synonym: "benzotrifluoride" RELATED [ChemIDplus] synonym: "C6H5CF3" RELATED [ChEBI] synonym: "CF3Ph" RELATED [ChEBI] synonym: "omega-trifluorotoluene" RELATED [NIST_Chemistry_WebBook] synonym: "PhCF3" RELATED [ChEBI] synonym: "phenylfluoroform" RELATED [NIST_Chemistry_WebBook] synonym: "trifluoromethylbenzene" RELATED [ChemIDplus] xref: Beilstein:1906908 {source="ChemIDplus"} xref: CAS:98-08-8 {source="NIST Chemistry WebBook"} xref: CAS:98-08-8 {source="ChemIDplus"} xref: Gmelin:3670 {source="Gmelin"} xref: PMID:11671431 {source="Europe PMC"} xref: PMID:20958547 {source="Europe PMC"} xref: PMID:24267073 {source="Europe PMC"} xref: PMID:24669762 {source="Europe PMC"} xref: Reaxys:1906908 {source="Reaxys"} is_a: CHEBI:46695 ! fluorohydrocarbon is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_functional_parent CHEBI:41550 ! fluoroform relationship: has_role CHEBI:46787 ! solvent 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 "C7H5F3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GETTZEONDQJALK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.10980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.03433" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)c1ccccc1" xsd:string [Term] id: CHEBI:36816 name: oxime O-ether namespace: chebi_ontology def: "O-organyl oximes R2C=NOR' (R' =/= H)." [] subset: 3_STAR synonym: "O-substituted oximes" RELATED [ChEBI] synonym: "oxime ether" RELATED [ChEBI] synonym: "oxime ethers" RELATED [ChEBI] synonym: "oxime O-ether" EXACT [IUPAC] synonym: "oxime O-ethers" EXACT IUPAC_NAME [IUPAC] synonym: "oxime O-ethers" RELATED [ChEBI] is_a: CHEBI:25698 ! ether is_a: CHEBI:35352 ! organonitrogen compound 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 "[*]O\\N=C(/[*])[*]" xsd:string [Term] id: CHEBI:36819 name: seco-ergostane is_a: CHEBI:35788 ! seco-steroid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36820 name: ring assembly namespace: chebi_ontology def: "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved." [] subset: 3_STAR synonym: "ring assemblies" EXACT IUPAC_NAME [IUPAC] synonym: "ring assembly" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36823 name: pseudohalo group namespace: chebi_ontology subset: 3_STAR synonym: "halogenoid group" RELATED [ChEBI] synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC] synonym: "pseudohalido group" RELATED [ChEBI] synonym: "pseudohalo groups" RELATED [ChEBI] synonym: "pseudohalogen group" RELATED [IUPAC] is_a: CHEBI:24433 ! group [Term] id: CHEBI:36828 name: pseudohalide anion namespace: chebi_ontology subset: 3_STAR synonym: "pseudohalide anions" RELATED [ChEBI] synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC] synonym: "pseudohalides" RELATED [ChEBI] synonym: "pseudohalogen anion" RELATED [ChEBI] synonym: "pseudohalogen ion" RELATED [ChEBI] is_a: CHEBI:36829 ! polyatomic monoanion [Term] id: CHEBI:36829 name: polyatomic monoanion namespace: chebi_ontology subset: 3_STAR synonym: "polyatomic monoanions" RELATED [ChEBI] is_a: CHEBI:33273 ! polyatomic anion is_a: CHEBI:36830 ! monoanion [Term] id: CHEBI:36830 name: monoanion namespace: chebi_ontology subset: 3_STAR synonym: "monoanions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string [Term] id: CHEBI:36834 name: 3-hydroxy steroid namespace: chebi_ontology def: "Any hydroxy steroid carrying a hydroxy group at position 3." [] subset: 3_STAR synonym: "3-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36836 name: 3beta-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:71195 def: "A 3-hydroxy steroid in which the 3-hydroxy substituent is in the beta-position." [] subset: 3_STAR synonym: "3beta-hydroxy steroids" RELATED [ChEBI] synonym: "a 3beta-hydroxysteroid" RELATED [UniProt] xref: KEGG:C02945 xref: MetaCyc:3-Beta-Hydroxysterols xref: PMID:10535978 {source="SUBMITTER"} xref: PMID:12829805 {source="SUBMITTER"} is_a: CHEBI:35681 ! secondary alcohol 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(CC[C@@H](C4)O)C" xsd:string [Term] id: CHEBI:36838 name: 17-hydroxy steroid namespace: chebi_ontology def: "A hydroxy steroid carrying a hydroxy group at position 17." [] subset: 3_STAR synonym: "17-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36840 name: 16-hydroxy steroid namespace: chebi_ontology def: "Any hydroxy steroid carrying a hydroxy group at position 16." [] subset: 3_STAR synonym: "16-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36841 name: 11-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "11-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36853 name: hydroxy seco-steroid namespace: chebi_ontology subset: 3_STAR synonym: "hydroxy seco-steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid is_a: CHEBI:35788 ! seco-steroid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36856 name: hydrogen isocyanide namespace: chebi_ontology subset: 3_STAR synonym: "CNH" RELATED [ChEBI] synonym: "HN(+)#C(-)" RELATED [IUPAC] synonym: "HNC" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen isocyanide" EXACT [NIST_Chemistry_WebBook] synonym: "hydroisocyanic acid" RELATED [ChEBI] synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2069401 {source="Beilstein"} xref: CAS:6914-07-4 {source="NIST Chemistry WebBook"} xref: Gmelin:113 {source="Gmelin"} is_a: CHEBI:33405 ! hydracid relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:18407 ! hydrogen cyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHN/c1-2/h2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QIUBLANJVAOHHY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "27.02538" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "27.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#[NH+]" xsd:string [Term] id: CHEBI:36857 name: 2-hydroxy steroid namespace: chebi_ontology def: "Any hydroxy steroid carrying a hydroxy group at position 2." [] subset: 3_STAR synonym: "2-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36859 name: 2beta-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "2beta-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:36857 ! 2-hydroxy steroid [Term] id: CHEBI:36860 name: 14-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "14-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36861 name: 14alpha-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "14alpha-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:36860 ! 14-hydroxy steroid [Term] id: CHEBI:36862 name: 14beta-hydroxy steroid namespace: chebi_ontology def: "A 14-hydroxy steroid in which the hydroxy group has a beta-configuration." [] subset: 3_STAR synonym: "14beta-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:36860 ! 14-hydroxy steroid [Term] id: CHEBI:36863 name: 22-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "22-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36864 name: 25-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "25-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:35350 ! hydroxy steroid [Term] id: CHEBI:36867 name: pseudohalogen namespace: chebi_ontology def: "Compounds that resemble the halogen elements, X2, in their chemistry." [] subset: 3_STAR synonym: "pseudohalogen" EXACT [IUPAC] synonym: "pseudohalogens" EXACT IUPAC_NAME [IUPAC] synonym: "pseudohalogens" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:36871 name: inorganic radical namespace: chebi_ontology subset: 3_STAR synonym: "inorganic radicals" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:26519 ! radical [Term] id: CHEBI:36873 name: radical anion namespace: chebi_ontology subset: 3_STAR synonym: "anion radical" RELATED [IUPAC] synonym: "radical anion" EXACT IUPAC_NAME [IUPAC] synonym: "radical anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36875 ! radical ion [Term] id: CHEBI:36875 name: radical ion namespace: chebi_ontology def: "A radical that carries an electric charge." [] subset: 3_STAR synonym: "ion radical" RELATED [IUPAC] synonym: "radical ion" EXACT IUPAC_NAME [IUPAC] synonym: "radical ions" RELATED [IUPAC] is_a: CHEBI:24870 ! ion is_a: CHEBI:26519 ! radical [Term] id: CHEBI:36876 name: inorganic radical anion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic anion radical" RELATED [ChEBI] synonym: "inorganic radical anions" RELATED [ChEBI] is_a: CHEBI:36873 ! radical anion is_a: CHEBI:36878 ! inorganic radical ion [Term] id: CHEBI:36878 name: inorganic radical ion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic ion radical" RELATED [ChEBI] synonym: "inorganic radical ions" RELATED [ChEBI] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:36875 ! radical ion [Term] id: CHEBI:36883 name: 6-oxo steroid namespace: chebi_ontology subset: 3_STAR synonym: "6-oxo steroids" RELATED [ChEBI] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36885 name: 20-oxo steroid namespace: chebi_ontology def: "An oxo steroid carrying an oxo group at position 20." [] subset: 3_STAR synonym: "20-oxo steroids" RELATED [ChEBI] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36887 name: 18-oxo steroid namespace: chebi_ontology subset: 3_STAR synonym: "18-oxo steroids" RELATED [ChEBI] is_a: CHEBI:35789 ! oxo steroid [Term] id: CHEBI:36892 name: elemental fluorine namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:36894 name: elemental bromine namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33434 ! elemental halogen [Term] id: CHEBI:36895 name: monoatomic fluorine namespace: chebi_ontology subset: 3_STAR synonym: "atomic fluorine" RELATED [ChEBI] is_a: CHEBI:36892 ! elemental fluorine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99840" xsd:string [Term] id: CHEBI:36896 name: monoatomic bromine namespace: chebi_ontology subset: 3_STAR synonym: "atomic bromine" RELATED [ChEBI] is_a: CHEBI:36894 ! elemental bromine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91834" xsd:string [Term] id: CHEBI:36902 name: chalcogen hydride namespace: chebi_ontology subset: 3_STAR synonym: "chalcogen hydride" EXACT [ChEBI] synonym: "chalcogen hydrides" RELATED [ChEBI] is_a: CHEBI:33242 ! inorganic hydride is_a: CHEBI:33304 ! chalcogen molecular entity [Term] id: CHEBI:36903 name: selenium hydride namespace: chebi_ontology subset: 3_STAR synonym: "hydrides of selenium" RELATED [ChEBI] synonym: "selenium hydride" EXACT [ChEBI] synonym: "selenium hydrides" RELATED [ChEBI] is_a: CHEBI:26628 ! selenium molecular entity is_a: CHEBI:36902 ! chalcogen hydride [Term] id: CHEBI:36904 name: elemental selenium namespace: chebi_ontology subset: 3_STAR synonym: "elemental selenium" EXACT [NIST_Chemistry_WebBook] xref: CAS:7782-49-2 {source="NIST Chemistry WebBook"} is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:36908 name: argon molecular entity is_a: CHEBI:33583 ! noble gas molecular entity [Term] id: CHEBI:36911 name: radon molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "radon compounds" RELATED [ChEBI] synonym: "radon molecular entities" RELATED [ChEBI] synonym: "radon molecular entity" EXACT [ChEBI] is_a: CHEBI:33583 ! noble gas molecular entity relationship: has_part CHEBI:33314 ! radon atom [Term] id: CHEBI:36914 name: inorganic ion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic ions" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24870 ! ion [Term] id: CHEBI:36915 name: inorganic cation namespace: chebi_ontology subset: 3_STAR synonym: "inorganic cations" RELATED [ChEBI] is_a: CHEBI:36914 ! inorganic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:36916 name: cation namespace: chebi_ontology alt_id: CHEBI:23058 alt_id: CHEBI:3473 def: "A monoatomic or polyatomic species having one or more elementary charges of the proton." [] subset: 3_STAR synonym: "Cation" EXACT [KEGG_COMPOUND] synonym: "cation" EXACT IUPAC_NAME [IUPAC] synonym: "cation" EXACT [ChEBI] synonym: "cationes" RELATED [ChEBI] synonym: "cations" RELATED [ChEBI] synonym: "Kation" RELATED [ChEBI] synonym: "Kationen" RELATED [ChEBI] xref: KEGG:C01373 is_a: CHEBI:24870 ! ion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36918 name: antimony hydride namespace: chebi_ontology subset: 3_STAR synonym: "antimony hydrides" RELATED [ChEBI] is_a: CHEBI:35881 ! pnictogen hydride is_a: CHEBI:36919 ! antimony molecular entity [Term] id: CHEBI:36919 name: antimony molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "antimony compounds" RELATED [ChEBI] synonym: "antimony molecular entities" RELATED [ChEBI] synonym: "antimony molecular entity" EXACT [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:30513 ! antimony atom [Term] id: CHEBI:36922 name: elemental antimony namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:36919 ! antimony molecular entity [Term] id: CHEBI:36943 name: aryl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aryl phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:36946 name: thiourea namespace: chebi_ontology alt_id: CHEBI:29331 alt_id: CHEBI:35015 alt_id: CHEBI:46065 def: "The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur." [] subset: 3_STAR synonym: "2-thiourea" RELATED [ChemIDplus] synonym: "aminothioamide" RELATED [ChEBI] synonym: "aminothiocarboxamide" RELATED [ChEBI] synonym: "carbonothioic diamide" RELATED [IUPAC] synonym: "H2NC(S)NH2" RELATED [ChEBI] synonym: "Thiocarbamid" RELATED [ChEBI] synonym: "thiocarbamide" RELATED [NIST_Chemistry_WebBook] synonym: "thiocarbonic acid diamide" RELATED [ChemIDplus] synonym: "Thioharnstoff" RELATED [ChEBI] synonym: "Thiokarbamid" RELATED [ChEBI] synonym: "THIOUREA" EXACT [PDBeChem] synonym: "Thiourea" EXACT [KEGG_COMPOUND] synonym: "thiourea" EXACT IUPAC_NAME [IUPAC] synonym: "tu" RELATED [IUPAC] xref: Beilstein:605327 {source="Beilstein"} xref: CAS:62-56-6 {source="ChemIDplus"} xref: CAS:62-56-6 {source="KEGG COMPOUND"} xref: CAS:62-56-6 {source="NIST Chemistry WebBook"} xref: Gmelin:1604 {source="Gmelin"} xref: KEGG:C14415 xref: Patent:US2173067 xref: Patent:US2357149 xref: Patent:US2393917 xref: Patent:US2552584 xref: Patent:US2560596 xref: PDBeChem:TOU xref: PMID:12102173 {source="Europe PMC"} xref: PPDB:641 xref: Reaxys:605327 {source="Reaxys"} xref: Wikipedia:Thiourea is_a: CHEBI:47857 ! ureas is_a: CHEBI:51276 ! thioureas is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:36958 ! carbonothioic O,O-acid relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23240 ! chromophore property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UMGDCJDMYOKAJW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.12194" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.00952" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=S" xsd:string [Term] id: CHEBI:36958 name: carbonothioic O,O-acid namespace: chebi_ontology subset: 3_STAR synonym: "[C(OH)2S]" RELATED [ChEBI] synonym: "carbonothioic O,O-acid" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidosulfidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "HO-CS-OH" RELATED [IUPAC] xref: Beilstein:1847283 {source="Beilstein"} xref: Gmelin:100754 {source="Gmelin"} is_a: CHEBI:36960 ! carbonothioic acid is_a: CHEBI:64708 ! one-carbon compound relationship: is_tautomer_of CHEBI:36959 ! carbonothioic O,S-acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRWHFVRDUAQRIQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.09138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.97755" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(O)=S" xsd:string [Term] id: CHEBI:36959 name: carbonothioic O,S-acid namespace: chebi_ontology subset: 3_STAR synonym: "[CO(OH)(SH)]" RELATED [ChEBI] synonym: "carbonothioic O,S-acid" EXACT [IUPAC] synonym: "carbonothioic S-acid" EXACT IUPAC_NAME [IUPAC] synonym: "HO-CO-SH" RELATED [IUPAC] synonym: "hydroxidooxidosulfanidocarbon" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36960 ! carbonothioic acid is_a: CHEBI:64708 ! one-carbon compound relationship: is_tautomer_of CHEBI:36958 ! carbonothioic O,O-acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDFRDWFLWVCOGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.09138" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.97755" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(S)=O" xsd:string [Term] id: CHEBI:36960 name: carbonothioic acid namespace: chebi_ontology subset: 3_STAR synonym: "carbonothioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "H2CO2S" RELATED [IUPAC] synonym: "thiocarbonic acid" RELATED [IUPAC] is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36961 ! chalcocarbonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.97755" xsd:string [Term] id: CHEBI:36961 name: chalcocarbonic acid namespace: chebi_ontology subset: 3_STAR synonym: "chalcocarbonic acid" EXACT [ChEBI] synonym: "chalcocarbonic acids" EXACT IUPAC_NAME [IUPAC] synonym: "chalcocarbonic acids" RELATED [ChEBI] is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:36962 name: organochalcogen compound namespace: chebi_ontology def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." [] subset: 3_STAR synonym: "organochalcogen compound" EXACT [ChEBI] synonym: "organochalcogen compounds" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33304 ! chalcogen molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:36963 name: organooxygen compound namespace: chebi_ontology def: "An organochalcogen compound containing at least one carbon-oxygen bond." [] subset: 3_STAR synonym: "organooxygen compound" EXACT [ChEBI] synonym: "organooxygen compounds" RELATED [ChEBI] xref: PMID:17586126 "Europe PMC" xref: PMID:17586126 {source="Europe PMC"} is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:36962 ! organochalcogen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3697 name: cilastatin namespace: chebi_ontology alt_id: CHEBI:109454 alt_id: CHEBI:143261 alt_id: CHEBI:41538 def: "The thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4." [] subset: 3_STAR synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL] synonym: "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine" RELATED [ChEBI] synonym: "(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid" RELATED [ChEMBL] synonym: "cilastatin" RELATED INN [ChemIDplus] synonym: "cilastatina" RELATED INN [ChemIDplus] synonym: "cilastatine" RELATED INN [ChemIDplus] synonym: "cilastatinum" RELATED INN [ChemIDplus] xref: Beilstein:6895069 {source="Beilstein"} xref: CAS:82009-34-5 {source="ChemIDplus"} xref: CAS:82009-34-5 {source="KEGG COMPOUND"} xref: Drug_Central:640 {source="DrugCentral"} xref: DrugBank:DB01597 xref: KEGG:C01675 xref: KEGG:D07698 xref: Patent:EP48025 xref: Patent:EP48301 xref: Patent:EP72014 xref: PDBeChem:CIL xref: PMID:3495664 {source="ChEMBL"} xref: Reaxys:6895069 {source="Reaxys"} xref: Wikipedia:Cilastatin is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid is_a: CHEBI:83824 ! L-cysteine derivative relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37670 ! protease inhibitor relationship: has_role CHEBI:76926 ! EC 3.4.13.19 (membrane dipeptidase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:59512 ! cilastatin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H26N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHSUYTOATWAVLW-WFVMDLQDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "358.45300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "358.15624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:36976 name: nucleotide namespace: chebi_ontology alt_id: CHEBI:13215 alt_id: CHEBI:13663 alt_id: CHEBI:7656 def: "A nucleotide is a nucleoside phosphate resulting from the condensation of the 3 or 5 hydroxy group of a nucleoside with phosphoric acid." [] subset: 3_STAR synonym: "Nucleotide" EXACT [KEGG_COMPOUND] synonym: "nucleotides" RELATED [ChEBI] xref: KEGG:C00215 xref: Wikipedia:Nucleotide is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:36982 name: cyclic purine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic purine nucleotides" RELATED [ChEBI] is_a: CHEBI:23447 ! cyclic nucleotide is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:36987 name: 3'-deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "3'-deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:37010 name: ribonucleoside 5'-monophosphate namespace: chebi_ontology alt_id: CHEBI:1976 alt_id: CHEBI:1977 alt_id: CHEBI:20500 alt_id: CHEBI:36996 subset: 3_STAR synonym: "ribonucleoside 5'-monophosphates" RELATED [ChEBI] is_a: CHEBI:26558 ! ribonucleoside monophosphate is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37015 name: ribonucleoside 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleoside 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:16701 ! nucleoside 5'-phosphate is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:37021 name: purine ribonucleoside 5'-monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside 5'-monophosphates" RELATED [ChEBI] is_a: CHEBI:26397 ! purine ribonucleoside monophosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37010 ! ribonucleoside 5'-monophosphate [Term] id: CHEBI:37022 name: amino-acid anion namespace: chebi_ontology subset: 3_STAR synonym: "amino acid anions" RELATED [ChEBI] synonym: "amino-acid anion" EXACT [ChEBI] synonym: "amino-acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion is_a: CHEBI:35352 ! organonitrogen compound relationship: is_conjugate_base_of CHEBI:33709 ! amino acid [Term] id: CHEBI:37045 name: purine ribonucleoside 5'-triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside 5'-triphosphates" RELATED [ChEBI] is_a: CHEBI:26398 ! purine ribonucleoside triphosphate is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:37076 ! ribonucleoside 5'-triphosphate [Term] id: CHEBI:37070 name: 2-methylbutyric acid namespace: chebi_ontology def: "A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria." [] subset: 3_STAR synonym: "2-methybutyric acid" RELATED [ChemIDplus] synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methylbutyric acid" EXACT [KEGG_COMPOUND] synonym: "2-methylbutyric acid" EXACT [NIST_Chemistry_WebBook] synonym: "alpha-methyl butyric acid" RELATED [LIPID_MAPS] synonym: "alpha-methylbutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "butane-2-carboxylic acid" RELATED [ChEBI] synonym: "ethylmethylacetic acid" RELATED [ChemIDplus] synonym: "methylethylacetic acid" RELATED [ChemIDplus] xref: Beilstein:1098537 {source="Beilstein"} xref: CAS:116-53-0 {source="KEGG COMPOUND"} xref: CAS:116-53-0 {source="ChemIDplus"} xref: CAS:116-53-0 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03741 xref: HMDB:HMDB0002176 xref: KEGG:C18319 xref: LIPID_MAPS_instance:LMFA01020072 {source="LIPID MAPS"} xref: PMID:15615815 {source="Europe PMC"} xref: PMID:16751541 {source="Europe PMC"} xref: PMID:18828792 {source="Europe PMC"} xref: PMID:22202876 {source="Europe PMC"} xref: PMID:3372640 {source="Europe PMC"} xref: Reaxys:1098537 {source="Reaxys"} is_a: CHEBI:38653 ! methylbutyric acid relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:48946 ! 2-methylbutyrate 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/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-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 "CCC(C)C(O)=O" xsd:string [Term] id: CHEBI:37076 name: ribonucleoside 5'-triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleoside 5'-triphosphates" RELATED [ChEBI] is_a: CHEBI:37015 ! ribonucleoside 5'-phosphate [Term] id: CHEBI:37080 name: acrylate namespace: chebi_ontology alt_id: CHEBI:13721 alt_id: CHEBI:35937 subset: 3_STAR synonym: "2-propenoate" RELATED [ChemIDplus] synonym: "2-propenoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "acrylate" EXACT [UniProt] synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "Propenoate" RELATED [KEGG_COMPOUND] xref: Beilstein:3535778 {source="Beilstein"} xref: Beilstein:3931336 {source="Beilstein"} xref: CAS:10344-93-1 {source="ChemIDplus"} xref: Gmelin:323518 {source="Gmelin"} xref: KEGG:C00511 xref: UM-BBD_compID:c0113 {source="UM-BBD"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:18308 ! acrylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIXOWILDQLNWCW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "71.05472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "71.01385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C=C" xsd:string [Term] id: CHEBI:37089 name: ortho-fused tricyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "ortho-fused tricyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:35427 ! ortho-fused polycyclic hydrocarbon is_a: CHEBI:51119 ! tricyclic hydrocarbon [Term] id: CHEBI:37096 name: adenosine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:22256 ! adenosine phosphate [Term] id: CHEBI:37110 name: thallium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "thallium compounds" RELATED [ChEBI] synonym: "thallium molecular entities" RELATED [ChEBI] synonym: "thallium molecular entity" EXACT [ChEBI] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:30440 ! thallium [Term] id: CHEBI:37112 name: indium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "indium compounds" RELATED [ChEBI] synonym: "indium molecular entities" RELATED [ChEBI] synonym: "indium molecular entity" EXACT [ChEBI] is_a: CHEBI:33581 ! boron group molecular entity relationship: has_part CHEBI:30430 ! indium atom [Term] id: CHEBI:37113 name: elemental thallium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:37110 ! thallium molecular entity [Term] id: CHEBI:37114 name: elemental indium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:37112 ! indium molecular entity [Term] id: CHEBI:37121 name: guanosine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "guanosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:24455 ! guanosine phosphate [Term] id: CHEBI:37128 name: caesium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "caesium compounds" RELATED [ChEBI] synonym: "caesium molecular entities" RELATED [ChEBI] synonym: "caesium molecular entity" EXACT [ChEBI] synonym: "cesium compounds" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:30514 ! caesium atom [Term] id: CHEBI:37131 name: strontium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "strontium compounds" RELATED [ChEBI] synonym: "strontium molecular entities" RELATED [ChEBI] synonym: "strontium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:33324 ! strontium atom [Term] id: CHEBI:37133 name: barium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "barium compounds" RELATED [ChEBI] synonym: "barium molecular entities" RELATED [ChEBI] synonym: "barium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:32594 ! barium atom [Term] id: CHEBI:37134 name: elemental barium is_a: CHEBI:37133 ! barium molecular entity [Term] id: CHEBI:37141 name: organobromine compound namespace: chebi_ontology def: "A compound containing at least one carbon-bromine bond." [] subset: 3_STAR synonym: "an organobromine molecule" RELATED [UniProt] synonym: "bromoorganic compound" RELATED [ChEBI] synonym: "organobromide" RELATED [ChEBI] synonym: "organobromide compound" RELATED [ChEBI] synonym: "organobromide compounds" RELATED [ChEBI] synonym: "organobromides" RELATED [ChEBI] synonym: "organobromine compound" EXACT [ChEBI] synonym: "organobromine compounds" RELATED [ChEBI] xref: MetaCyc:Bromide xref: Wikipedia:Organobromine_compound is_a: CHEBI:17792 ! organohalogen compound is_a: CHEBI:22928 ! bromine molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.91834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*Br" xsd:string [Term] id: CHEBI:37142 name: organoiodine compound namespace: chebi_ontology def: "An organoiodine compound is a compound containing at least one carbon-iodine bond." [] subset: 3_STAR synonym: "organoiodine compound" EXACT [ChEBI] synonym: "organoiodine compounds" RELATED [ChEBI] xref: MetaCyc:Organoiodine-Compounds xref: Wikipedia:Organoiodine_compound is_a: CHEBI:17792 ! organohalogen compound is_a: CHEBI:24860 ! iodine molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "IR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*I" xsd:string [Term] id: CHEBI:37143 name: organofluorine compound namespace: chebi_ontology def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." [] subset: 3_STAR synonym: "fluoroorganic compound" RELATED [ChEBI] synonym: "fluoroorganic compounds" RELATED [ChEBI] synonym: "fluoroorganics" RELATED [ChEBI] synonym: "fluororganische Verbindungen" RELATED [ChEBI] synonym: "organofluorine compound" EXACT [ChEBI] synonym: "organofluorine compounds" RELATED [ChEBI] xref: MetaCyc:Fluorides is_a: CHEBI:17792 ! organohalogen compound is_a: CHEBI:24062 ! fluorine molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "18.998" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "18.99840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*F" xsd:string [Term] id: CHEBI:37144 name: epichlorohydrin namespace: chebi_ontology alt_id: CHEBI:18720 alt_id: CHEBI:34737 def: "An epoxide that is 1,2-epoxypropene in which one of the methyl hydrogens is substituted by chlorine." [] subset: 3_STAR synonym: "(chloromethyl)ethylene oxide" RELATED [ChemIDplus] synonym: "(RS)-3-chloro-1,2-epoxypropane" RELATED [UM-BBD] synonym: "1-Chloro-2,3-epoxypropane" RELATED [KEGG_COMPOUND] synonym: "2,3-epoxypropyl chloride" RELATED [NIST_Chemistry_WebBook] synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC] synonym: "3-chloro-1,2-epoxypropane" RELATED [ChemIDplus] synonym: "alpha-epichlorohydrin" RELATED [NIST_Chemistry_WebBook] synonym: "chloromethyloxirane" RELATED [ChemIDplus] synonym: "Epichlorohydrin" EXACT [KEGG_COMPOUND] synonym: "gamma-chloropropylene oxide" RELATED [UM-BBD] xref: Beilstein:79785 {source="Beilstein"} xref: CAS:106-89-8 {source="ChemIDplus"} xref: CAS:106-89-8 {source="NIST Chemistry WebBook"} xref: CAS:106-89-8 {source="KEGG COMPOUND"} xref: CAS:13403-37-7 {source="ChemIDplus"} xref: CAS:13403-37-7 {source="NIST Chemistry WebBook"} xref: Gmelin:164180 {source="Gmelin"} xref: HMDB:HMDB0034232 xref: KEGG:C14449 xref: Patent:US2011054197 xref: PMID:17441735 {source="Europe PMC"} xref: PMID:20547378 {source="Europe PMC"} xref: PMID:8586023 {source="Europe PMC"} xref: PPDB:1733 xref: Reaxys:79785 {source="Reaxys"} xref: UM-BBD_compID:c0077 {source="UM-BBD"} xref: Wikipedia:Epichlorohydrin is_a: CHEBI:32955 ! epoxide is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:38685 ! 1,2-epoxypropane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BRLQWZUYTZBJKN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "92.52390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "92.00289" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCC1CO1" xsd:string [Term] id: CHEBI:37147 name: dibromobenzene namespace: chebi_ontology def: "Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions." [] subset: 3_STAR synonym: "dibromobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "dibromobenzenes" RELATED [ChEBI] is_a: CHEBI:37149 ! bromobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Br2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.86797" xsd:string [Term] id: CHEBI:37148 name: bromoarene namespace: chebi_ontology def: "A compound derived from an arene by replacing a hydrogen atom with a bromine atom." [] subset: 3_STAR synonym: "aryl bromide" RELATED [ChEBI] synonym: "aryl bromides" RELATED [ChEBI] synonym: "bromoarenes" RELATED [ChEBI] is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:50887 ! haloarene [Term] id: CHEBI:37149 name: bromobenzenes namespace: chebi_ontology def: "A member of the class of benzenes that is benzene substituted by at least one bromo group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:37141 ! organobromine compound [Term] id: CHEBI:37151 name: 1,3-dibromobenzene namespace: chebi_ontology def: "A dibromobenzene carrying bromo groups at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "m-dibromobenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1904538 {source="Beilstein"} xref: CAS:108-36-1 {source="NIST Chemistry WebBook"} xref: CAS:108-36-1 {source="ChemIDplus"} xref: Gmelin:363342 {source="Gmelin"} xref: PMID:15267540 {source="Europe PMC"} xref: PMID:17935095 {source="Europe PMC"} xref: PMID:18624286 {source="Europe PMC"} xref: Reaxys:1904538 {source="Reaxys"} is_a: CHEBI:37147 ! dibromobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Br2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JSRLURSZEMLAFO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.90396" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.86798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Brc1cccc(Br)c1" xsd:string [Term] id: CHEBI:37153 name: EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor namespace: chebi_ontology alt_id: CHEBI:62670 def: "Any EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of phosphoprotein phosphatase (EC 3.1.3.16)." [] subset: 3_STAR synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitor" RELATED [ChEBI] synonym: "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitors" RELATED [ChEBI] synonym: "Aspergillus awamori acid protein phosphatase inhibitor" RELATED [ChEBI] synonym: "Aspergillus awamori acid protein phosphatase inhibitors" RELATED [ChEBI] synonym: "BCKDH phosphatase inhibitor" RELATED [ChEBI] synonym: "BCKDH phosphatase inhibitors" RELATED [ChEBI] synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitor" RELATED [ChEBI] synonym: "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitors" RELATED [ChEBI] synonym: "calcineurin inhibitor" RELATED [ChEBI] synonym: "calcineurin inhibitors" RELATED [ChEBI] synonym: "casein phosphatase inhibitor" RELATED [ChEBI] synonym: "casein phosphatase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.16 (protein serine/threonine phosphatase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.16 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.3.16 inhibitors" RELATED [ChEBI] synonym: "HMG-CoA reductase phosphatase inhibitor" RELATED [ChEBI] synonym: "HMG-CoA reductase phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphatase 2A inhibitor" RELATED [ChEBI] synonym: "phosphatase 2A inhibitors" RELATED [ChEBI] synonym: "phosphatase 2B inhibitor" RELATED [ChEBI] synonym: "phosphatase 2B inhibitors" RELATED [ChEBI] synonym: "phosphatase C-II inhibitor" RELATED [ChEBI] synonym: "phosphatase C-II inhibitors" RELATED [ChEBI] synonym: "phosphatase H-II inhibitor" RELATED [ChEBI] synonym: "phosphatase H-II inhibitors" RELATED [ChEBI] synonym: "phosphatase I inhibitor" RELATED [ChEBI] synonym: "phosphatase I inhibitors" RELATED [ChEBI] synonym: "phosphatase IB inhibitor" RELATED [ChEBI] synonym: "phosphatase IB inhibitors" RELATED [ChEBI] synonym: "phosphatase II inhibitor" RELATED [ChEBI] synonym: "phosphatase II inhibitors" RELATED [ChEBI] synonym: "phosphatase III inhibitor" RELATED [ChEBI] synonym: "phosphatase III inhibitors" RELATED [ChEBI] synonym: "phosphatase IV inhibitor" RELATED [ChEBI] synonym: "phosphatase IV inhibitors" RELATED [ChEBI] synonym: "phosphatase SP inhibitor" RELATED [ChEBI] synonym: "phosphatase SP inhibitors" RELATED [ChEBI] synonym: "phosphoprotein phosphatase (EC 3.1.3.16) inhibitor" RELATED [ChEBI] synonym: "phosphoprotein phosphatase (EC 3.1.3.16) inhibitors" RELATED [ChEBI] synonym: "phosphoprotein phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphoprotein phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphoprotein phosphohydrolase inhibitor" RELATED [ChEBI] synonym: "phosphoprotein phosphohydrolase inhibitors" RELATED [ChEBI] synonym: "phosphopyruvate dehydrogenase phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphopyruvate dehydrogenase phosphatase inhibitors" RELATED [ChEBI] synonym: "phosphospectrin phosphatase inhibitor" RELATED [ChEBI] synonym: "phosphospectrin phosphatase inhibitors" RELATED [ChEBI] synonym: "polycation modulated (PCM-) phosphatase inhibitor" RELATED [ChEBI] synonym: "polycation modulated (PCM-) phosphatase inhibitors" RELATED [ChEBI] synonym: "protein D phosphatase inhibitor" RELATED [ChEBI] synonym: "protein D phosphatase inhibitors" RELATED [ChEBI] synonym: "protein phosphatase inhibitor" RELATED [ChEBI] synonym: "protein phosphatase inhibitors" RELATED [ChEBI] synonym: "protein phosphatase-1 inhibitor" RELATED [ChEBI] synonym: "protein phosphatase-1 inhibitors" RELATED [ChEBI] synonym: "protein phosphatase-2A inhibitor" RELATED [ChEBI] synonym: "protein phosphatase-2A inhibitors" RELATED [ChEBI] synonym: "protein phosphatase-2B inhibitor" RELATED [ChEBI] synonym: "protein phosphatase-2B inhibitors" RELATED [ChEBI] synonym: "protein phosphatase-2C inhibitor" RELATED [ChEBI] synonym: "protein phosphatase-2C inhibitors" RELATED [ChEBI] synonym: "protein serine/threonine phosphatase (EC 3.1.3.16) inhibitors" RELATED [ChEBI] synonym: "protein serine/threonine phosphatase inhibitor" RELATED [ChEBI] synonym: "protein serine/threonine phosphatase inhibitors" RELATED [ChEBI] synonym: "serine/threonine specific protein phosphatase inhibitor" RELATED [ChEBI] synonym: "serine/threonine specific protein phosphatase inhibitors" RELATED [ChEBI] xref: Wikipedia:Phosphoprotein_phosphatase xref: Wikipedia:Protein_serine/threonine_phosphatase is_a: CHEBI:76775 ! EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor [Term] id: CHEBI:37155 name: hydrogen butenedioate namespace: chebi_ontology subset: 3_STAR synonym: "3-carboxyacrylate" RELATED [IUPAC] synonym: "3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5244783 {source="Beilstein"} xref: Gmelin:1342303 {source="Gmelin"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:36180 ! butenedioate relationship: is_conjugate_base_of CHEBI:22958 ! butenedioic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.06422" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.00368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])C([O-])=O)C(O)=O" xsd:string [Term] id: CHEBI:37156 name: maleate(1-) namespace: chebi_ontology def: "A hydrogen butenedioate that is the conjugate base of maleic acid." [] subset: 3_STAR synonym: "(2Z)-3-carboxyacrylate" RELATED [IUPAC] synonym: "(2Z)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "Hmale" RELATED [IUPAC] synonym: "hydrogen maleate" RELATED [ChEBI] xref: Beilstein:3537457 {source="Beilstein"} xref: Gmelin:325289 {source="Gmelin"} xref: Reaxys:3537457 {source="Reaxys"} is_a: CHEBI:132951 ! maleate is_a: CHEBI:37155 ! hydrogen butenedioate relationship: is_conjugate_acid_of CHEBI:30780 ! maleate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZCYOOQTPOCHFL-UPHRSURJSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.06422" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.00368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)\\C=C/C([O-])=O" xsd:string [Term] id: CHEBI:37163 name: glucan namespace: chebi_ontology alt_id: CHEBI:24255 alt_id: CHEBI:5392 def: "A polysaccharide composed of glucose residues." [] subset: 3_STAR synonym: "Glucan" EXACT [] synonym: "glucan" EXACT [] synonym: "glucans" RELATED [] xref: CAS:9037-91-6 xref: KEGG:C01379 is_a: CHEBI:37164 ! homopolysaccharide property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O11(C6H10O5)n" 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:37164 name: homopolysaccharide def: "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'." [] is_a: CHEBI:18154 ! polysaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37172 name: silanes namespace: chebi_ontology def: "Saturated silicon hydrides, analogues of the alkanes; i.e. compounds of the general formula SinH2n+2." [] subset: 3_STAR synonym: "silanes" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33329 ! silicon hydride [Term] id: CHEBI:37175 name: organic hydride namespace: chebi_ontology subset: 3_STAR synonym: "organic hydrides" RELATED [ChEBI] is_a: CHEBI:33692 ! hydrides property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37176 name: mononuclear parent hydride namespace: chebi_ontology subset: 3_STAR synonym: "mononuclear hydride" RELATED [ChEBI] synonym: "mononuclear hydrides" RELATED [IUPAC] synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33692 ! hydrides property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37184 name: lead hydride namespace: chebi_ontology subset: 3_STAR synonym: "hydrides of lead" RELATED [ChEBI] synonym: "lead hydrides" RELATED [ChEBI] is_a: CHEBI:37185 ! lead coordination entity is_a: CHEBI:37761 ! metal hydride [Term] id: CHEBI:37185 name: lead coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "lead coordination compounds" RELATED [ChEBI] synonym: "lead coordination entities" RELATED [ChEBI] synonym: "lead coordination entity" EXACT [ChEBI] is_a: CHEBI:33585 ! lead molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:37190 name: silicon coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "silicon coordination compounds" RELATED [ChEBI] synonym: "silicon coordination entities" RELATED [ChEBI] synonym: "silicon coordination entity" EXACT [ChEBI] is_a: CHEBI:26677 ! silicon molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:37191 name: silicon oxoanion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:35406 ! oxoanion is_a: CHEBI:37190 ! silicon coordination entity [Term] id: CHEBI:37193 name: elemental lead namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33585 ! lead molecular entity [Term] id: CHEBI:37196 name: bismuth molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "bismuth compounds" RELATED [ChEBI] synonym: "bismuth molecular entities" RELATED [ChEBI] synonym: "bismuth molecular entity" EXACT [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:33301 ! bismuth atom [Term] id: CHEBI:37205 name: pentol namespace: chebi_ontology def: "A polyol with five hydroxy groups." [] subset: 3_STAR synonym: "pentol" EXACT IUPAC_NAME [IUPAC] synonym: "pentols" RELATED [ChEBI] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:37206 name: hexol namespace: chebi_ontology def: "A polyol that contains 6 hydroxy groups." [] subset: 3_STAR synonym: "hexol" EXACT IUPAC_NAME [IUPAC] synonym: "hexols" RELATED [ChEBI] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:37217 name: titanium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "titanium compounds" RELATED [ChEBI] synonym: "titanium molecular entities" RELATED [ChEBI] synonym: "titanium molecular entity" EXACT [ChEBI] is_a: CHEBI:33768 ! titanium group molecular entity relationship: has_part CHEBI:33341 ! titanium atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3723 name: citalopram namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)-citalopram and its enantiomer, escitalopram. It is used as an antidepressant, although only escitalopram is active." [] subset: 3_STAR synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" RELATED [ChemIDplus] synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" RELATED [ChemIDplus] synonym: "Cipram" RELATED BRAND_NAME [ChemIDplus] synonym: "Citadur" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Citalopram" EXACT [KEGG_COMPOUND] synonym: "citalopram" RELATED INN [WHO_MedNet] synonym: "citalopram" RELATED INN [ChemIDplus] synonym: "citalopramum" RELATED INN [ChemIDplus] synonym: "Lu 10-171" RELATED [ChemIDplus] synonym: "Nitalapram" RELATED [ChemIDplus] synonym: "rac-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1397373 {source="Beilstein"} xref: CAS:59729-33-8 {source="KEGG COMPOUND"} xref: CAS:59729-33-8 {source="NIST Chemistry WebBook"} xref: CAS:59729-33-8 {source="ChemIDplus"} xref: DrugBank:DB00215 xref: HMDB:HMDB0005038 xref: KEGG:C07572 xref: KEGG:D07704 xref: Patent:DE2657013 xref: Patent:EP0171943 xref: Patent:EP1506963 xref: Patent:US4136193 xref: PMID:11336616 {source="Europe PMC"} xref: PMID:18213744 {source="Europe PMC"} xref: PMID:18219053 {source="Europe PMC"} xref: PMID:19747949 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: Reaxys:1397373 {source="Reaxys"} xref: Wikipedia:Citalopram is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:36791 ! escitalopram relationship: has_part CHEBI:36792 ! (R)-citalopram relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) inhibitor relationship: has_role CHEBI:77402 ! EC 1.8.1.12 (trypanothione-disulfide 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 "C20H21FN2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "324.393" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "324.16379" xsd:string [Term] id: CHEBI:37246 name: elemental sodium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26712 ! sodium molecular entity [Term] id: CHEBI:37247 name: elemental potassium namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26217 ! potassium molecular entity [Term] id: CHEBI:37253 name: elemental zinc namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27364 ! zinc molecular entity [Term] id: CHEBI:37293 name: 1-ribosylimidazole namespace: chebi_ontology subset: 3_STAR synonym: "1-ribosylimidazoles" RELATED [ChEBI] is_a: CHEBI:48117 ! 1-glycosylimidazole [Term] id: CHEBI:37302 name: thorium molecular entity namespace: chebi_ontology def: "An actinoid molecular entity containing at least one atome of thorium." [] subset: 3_STAR synonym: "thorium compounds" RELATED [ChEBI] synonym: "thorium molecular entity" EXACT [ChEBI] is_a: CHEBI:33498 ! actinoid molecular entity relationship: has_part CHEBI:33385 ! thorium [Term] id: CHEBI:3732 name: clarithromycin namespace: chebi_ontology alt_id: CHEBI:41676 alt_id: CHEBI:442148 alt_id: CHEBI:670147 def: "The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis." [] subset: 3_STAR synonym: "6-O-methylerythromycin" RELATED [ChemIDplus] synonym: "6-O-methylerythromycin A" RELATED [ChemIDplus] synonym: "CLA" RELATED [DrugBank] synonym: "CLARITHROMYCIN" EXACT [PDBeChem] synonym: "Clarithromycin" EXACT [KEGG_COMPOUND] synonym: "clarithromycin" RELATED INN [ChemIDplus] synonym: "clarithromycina" RELATED INN [ChemIDplus] synonym: "clarithromycine" RELATED INN [ChemIDplus] synonym: "clarithromycinum" RELATED INN [ChemIDplus] synonym: "O(6)-methylerythromycin" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3581974 {source="Beilstein"} xref: CAS:81103-11-9 {source="ChemIDplus"} xref: CAS:81103-11-9 {source="KEGG COMPOUND"} xref: Drug_Central:668 {source="DrugCentral"} xref: DrugBank:DB01211 xref: KEGG:C06912 xref: KEGG:D00276 xref: LINCS:LSM-5606 xref: LIPID_MAPS_instance:LMPK04000014 {source="LIPID MAPS"} xref: Patent:EP41355 xref: Patent:US4331803 xref: PDBeChem:CTY xref: PMID:16387493 {source="ChEMBL"} xref: Reaxys:3581974 {source="Reaxys"} is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein 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 "C38H69NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AGOYDEPGAOXOCK-KCBOHYOISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "747.95340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "747.47689" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC" xsd:string [Term] id: CHEBI:37323 name: 7,8-dimethylisoalloxazine namespace: chebi_ontology def: "A 7,8-dimethylbenzo[g]pteridine-2,4-dione that is isoalloxazine substituted by methyl groups at positions 7 and 8." [] subset: 3_STAR synonym: "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "dimethylisoalloxazine" RELATED [IUPAC] xref: Beilstein:539579 {source="Beilstein"} xref: PMID:16128574 {source="Europe PMC"} xref: Reaxys:539579 {source="Reaxys"} is_a: CHEBI:37324 ! 7,8-dimethylbenzo[g]pteridine-2,4-dione relationship: has_functional_parent CHEBI:37327 ! isoalloxazine relationship: is_tautomer_of CHEBI:17781 ! lumichrome 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 "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C" xsd:string [Term] id: CHEBI:37324 name: 7,8-dimethylbenzo[g]pteridine-2,4-dione namespace: chebi_ontology subset: 3_STAR synonym: "7,8-dimethylbenzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:38925 ! benzopteridine 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/mass "242.234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.08038" xsd:string [Term] id: CHEBI:37325 name: alloxazine namespace: chebi_ontology subset: 3_STAR synonym: "Alloxazin" RELATED [NIST_Chemistry_WebBook] synonym: "alloxazine" EXACT [NIST_Chemistry_WebBook] synonym: "benzo[g]pteridine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:85819 {source="Beilstein"} xref: CAS:490-59-5 {source="NIST Chemistry WebBook"} xref: LINCS:LSM-2889 is_a: CHEBI:37326 ! benzo[g]pteridine-2,4-dione relationship: is_tautomer_of CHEBI:37327 ! isoalloxazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAUGRYOERYOXHX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.18040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.04908" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1" xsd:string [Term] id: CHEBI:37326 name: benzo[g]pteridine-2,4-dione namespace: chebi_ontology subset: 3_STAR synonym: "benzo[g]pteridine-2,4-dione" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:38925 ! benzopteridine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.181" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.04908" xsd:string [Term] id: CHEBI:37327 name: isoalloxazine namespace: chebi_ontology subset: 3_STAR synonym: "benzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:991206 {source="Beilstein"} is_a: CHEBI:37326 ! benzo[g]pteridine-2,4-dione relationship: is_tautomer_of CHEBI:37325 ! alloxazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAUGRYOERYOXHX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.18040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.04908" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1" xsd:string [Term] id: CHEBI:37332 name: tropane alkaloid namespace: chebi_ontology alt_id: CHEBI:27154 alt_id: CHEBI:27155 subset: 3_STAR synonym: "tropane alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:38295 ! azabicycloalkane [Term] id: CHEBI:37334 name: diagnostic imaging agent namespace: chebi_ontology def: "A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease." [] subset: 3_STAR is_a: CHEBI:33295 ! diagnostic agent [Term] id: CHEBI:37335 name: MRI contrast agent namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37338 name: radioopaque medium namespace: chebi_ontology def: "A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays." [] subset: 3_STAR synonym: "contrast media" RELATED [ChEBI] synonym: "radiocontrast agent" RELATED [ChEBI] synonym: "radiocontrast agents" RELATED [ChEBI] synonym: "radioopaque media" RELATED [ChEBI] synonym: "radiopaque media" RELATED [ChEBI] synonym: "radiopaque medium" RELATED [ChEBI] xref: Wikipedia:Contrast_medium is_a: CHEBI:37334 ! diagnostic imaging agent [Term] id: CHEBI:37339 name: thorium dioxide namespace: chebi_ontology subset: 3_STAR synonym: "ThO2" RELATED [IUPAC] synonym: "thoria" RELATED [ChemIDplus] synonym: "thorium dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "thorium(IV) oxide" EXACT IUPAC_NAME [IUPAC] xref: CAS:1314-20-1 {source="ChemIDplus"} xref: CAS:1314-20-1 {source="NIST Chemistry WebBook"} xref: Gmelin:141638 {source="Gmelin"} is_a: CHEBI:37302 ! thorium molecular entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2Th" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2O.Th" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCUFMDLYAMJYST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.03690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.02789" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Th]=O" xsd:string [Term] id: CHEBI:37378 name: phosphorus halide namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus halide" EXACT [ChEBI] synonym: "phosphorus halides" RELATED [ChEBI] is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:50536 ! phosphorus coordination entity [Term] id: CHEBI:37380 name: pnictogen halide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33302 ! pnictogen molecular entity [Term] id: CHEBI:37381 name: nitrogen halide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:37380 ! pnictogen halide is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:37395 name: mucopolysaccharide namespace: chebi_ontology alt_id: CHEBI:25425 alt_id: CHEBI:7011 def: "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid." [] subset: 3_STAR synonym: "mucopolisacarido" RELATED [ChEBI] synonym: "mucopolisacaridos" RELATED [IUPAC] synonym: "Mucopolysaccharid" RELATED [ChEBI] synonym: "Mucopolysaccharide" EXACT [KEGG_COMPOUND] synonym: "mucopolysaccharides" EXACT IUPAC_NAME [IUPAC] synonym: "Mukopolysaccharid" RELATED [ChEBI] xref: KEGG:C05114 is_a: CHEBI:18085 ! glycosaminoglycan [Term] id: CHEBI:37403 name: copper coordination entity is_a: CHEBI:23377 ! copper molecular entity is_a: CHEBI:33861 ! transition element coordination entity [Term] id: CHEBI:37404 name: elemental copper namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:23377 ! copper molecular entity [Term] id: CHEBI:37407 name: cyclic ether namespace: chebi_ontology alt_id: CHEBI:37406 def: "Any ether in which the oxygen atom forms part of a ring." [] subset: 3_STAR synonym: "cyclic ether" EXACT [IUPAC] synonym: "cyclic ethers" EXACT IUPAC_NAME [IUPAC] synonym: "cyclic ethers" RELATED [ChEBI] synonym: "epoxy compounds" EXACT IUPAC_NAME [IUPAC] synonym: "epoxy compounds" RELATED [ChEBI] is_a: CHEBI:25698 ! ether is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:37445 name: folic acids namespace: chebi_ontology alt_id: CHEBI:24074 alt_id: CHEBI:24076 def: "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid units." [] subset: 3_STAR synonym: "folate" RELATED [ChEBI] synonym: "folates" EXACT IUPAC_NAME [IUPAC] synonym: "folates" RELATED [ChEBI] is_a: CHEBI:176842 ! vitamin B9 is_a: CHEBI:26375 ! pterins is_a: CHEBI:83982 ! L-glutamic acid derivative relationship: is_conjugate_acid_of CHEBI:67011 ! folates property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3745 name: clindamycin namespace: chebi_ontology alt_id: CHEBI:47331 def: "A carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic." [] subset: 3_STAR synonym: "7(S)-Chloro-7-deoxylincomycin" RELATED [ChemIDplus] synonym: "7-CDL" RELATED [ChemIDplus] synonym: "Cleocin (TN)" RELATED [KEGG_DRUG] synonym: "Clindamycin" EXACT [KEGG_COMPOUND] synonym: "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside" RELATED [ChemIDplus] synonym: "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC] xref: CAS:18323-44-9 {source="ChemIDplus"} xref: CAS:18323-44-9 {source="KEGG COMPOUND"} xref: DrugBank:DB01190 xref: HMDB:HMDB0015321 xref: KEGG:C06914 xref: KEGG:C13684 xref: KEGG:D00277 xref: KEGG:D02132 xref: PMID:11691576 {source="Europe PMC"} xref: PMID:18695329 {source="Europe PMC"} xref: PMID:24310902 {source="Europe PMC"} xref: Reaxys:5624049 {source="Reaxys"} xref: Wikipedia:Clindamycin is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:35275 ! S-glycosyl compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_functional_parent CHEBI:6472 ! lincomycin 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 "C18H33ClN2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KDLRVYVGXIQJDK-NOWPCOIGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "424.98380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "424.17987" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:37494 name: alkenyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alkenyl phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:3751 name: clomazone namespace: chebi_ontology def: "A oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4." [] subset: 3_STAR synonym: "2-(2-chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "Dimethazone" RELATED [NIST_Chemistry_WebBook] synonym: "FMC57020" RELATED [KEGG_COMPOUND] xref: CAS:81777-89-1 {source="NIST Chemistry WebBook"} xref: CAS:81777-89-1 {source="KEGG COMPOUND"} xref: KEGG:C11095 xref: Pesticides:clomazone {source="Alan Wood's Pesticides"} xref: PMID:21191867 {source="Europe PMC"} xref: PMID:23538322 {source="Europe PMC"} xref: PMID:24515809 {source="Europe PMC"} xref: PMID:24562457 {source="Europe PMC"} xref: PMID:24792474 {source="Europe PMC"} xref: PMID:25380132 {source="Europe PMC"} xref: PMID:25779373 {source="Europe PMC"} xref: PMID:26370279 {source="Europe PMC"} xref: PMID:27332840 {source="Europe PMC"} xref: PMID:28458150 {source="Europe PMC"} xref: PMID:28719874 {source="Europe PMC"} xref: PPDB:168 xref: Reaxys:7480026 {source="Reaxys"} xref: Wikipedia:Clomazone is_a: CHEBI:55374 ! oxazolidinone is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:138208 ! carotenoid biosynthesis inhibitor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C12H14ClNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KIEDNEWSYUYDSN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.698" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.07131" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1ON(CC=2C=CC=CC2Cl)C(C1(C)C)=O" xsd:string [Term] id: CHEBI:37511 name: thiophosphate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:37512 name: organic thiophosphate namespace: chebi_ontology subset: 3_STAR synonym: "organic thiophosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:25716 ! organothiophosphorus compound is_a: CHEBI:37511 ! thiophosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:37526 name: tigliane namespace: chebi_ontology subset: 3_STAR synonym: "(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene" EXACT IUPAC_NAME [IUPAC] synonym: "Tiglian" RELATED [ChEBI] synonym: "tigliane" EXACT [ChEBI] xref: CAS:67707-87-3 {source="ChemIDplus"} is_a: CHEBI:35190 ! diterpene is_a: CHEBI:35662 ! terpenoid fundamental parent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H34" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CGVXVPQJMYMMIH-HKDZDBKOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "274.485" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.26605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]" xsd:string [Term] id: CHEBI:37527 name: acid namespace: chebi_ontology alt_id: CHEBI:13800 alt_id: CHEBI:13801 alt_id: CHEBI:22209 alt_id: CHEBI:2426 def: "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid)." [] subset: 3_STAR synonym: "Acid" EXACT [KEGG_COMPOUND] synonym: "acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide" RELATED [IUPAC] synonym: "acido" RELATED [ChEBI] synonym: "acids" RELATED [ChEBI] synonym: "Saeure" RELATED [ChEBI] synonym: "Saeuren" RELATED [ChEBI] xref: KEGG:C00174 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:37529 name: cyclohexenecarboxylate ester namespace: chebi_ontology subset: 3_STAR synonym: "cyclohexenecarboxylate esters" RELATED [ChEBI] is_a: CHEBI:51702 ! enoate ester relationship: has_functional_parent CHEBI:23483 ! cyclohexenecarboxylic acid [Term] id: CHEBI:37532 name: phorbol ester namespace: chebi_ontology def: "Esters of phorbol, originally found in croton oil (from Croton tiglium, of the family Euphorbiaceae). A number of phorbol esters possess activity as tumour promoters and activate the mechanisms associated with cell growth. Some of these are used in experiments as activators of protein kinase C." [] subset: 3_STAR synonym: "phorbol ester" EXACT [ChEBI] xref: PMID:17661218 {source="Europe PMC"} xref: PMID:19944127 {source="Europe PMC"} xref: PMID:27007372 {source="Europe PMC"} is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_functional_parent CHEBI:8116 ! phorbol [Term] id: CHEBI:37533 name: azo compound namespace: chebi_ontology def: "Derivatives of diazene with the general structure R-N=N-R'." [] subset: 3_STAR synonym: "azo compounds" EXACT IUPAC_NAME [IUPAC] synonym: "azo compounds" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_parent_hydride CHEBI:30096 ! diazene relationship: has_part CHEBI:30106 ! azo group [Term] id: CHEBI:37537 name: phorbol 13-acetate 12-myristate namespace: chebi_ontology alt_id: CHEBI:745 alt_id: CHEBI:746 def: "A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted into the corresponding acetate and myristate esters. It is a major active constituent of the seed oil of Croton tiglium. It has been used as a tumour promoting agent for skin carcinogenesis in rodents and is associated with increased cell proliferation of malignant cells. However its function is controversial since a decrease in cell proliferation has also been observed in several cancer cell types." [] subset: 3_STAR synonym: "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate" EXACT IUPAC_NAME [IUPAC] synonym: "12-O-tetradecanoylphorbol 13-acetate" RELATED [KEGG_COMPOUND] synonym: "12-tetradecanoylphorbol 13-acetate" RELATED [KEGG_COMPOUND] synonym: "phorbol 12-myristate 13-acetate" RELATED [KEGG_COMPOUND] synonym: "phorbol 12-tetradecanoate 13-acetate" RELATED [ChemIDplus] synonym: "phorbol-12-myristate-13-acetate" RELATED [ChEBI] synonym: "PMA" RELATED [ChemIDplus] synonym: "tetradecanoylphorbol acetate" RELATED [ChemIDplus] synonym: "TPA" RELATED [ChEBI] xref: Beilstein:2407201 {source="ChemIDplus"} xref: CAS:16561-29-8 {source="ChemIDplus"} xref: CAS:16561-29-8 {source="KEGG COMPOUND"} xref: Chemspider:25977 xref: KEGG:C05151 xref: KEGG:C09199 xref: KNApSAcK:C00003491 xref: LINCS:LSM-25630 xref: LIPID_MAPS_instance:LMPR0104330002 {source="LIPID MAPS"} xref: MetaCyc:CPD-19636 xref: PMCID:PMC6898309 {source="Europe PMC"} xref: PMID:12421969 {source="Europe PMC"} xref: PMID:15721302 {source="Europe PMC"} xref: PMID:15822940 {source="Europe PMC"} xref: PMID:16740769 {source="Europe PMC"} xref: PMID:18541361 {source="Europe PMC"} xref: PMID:20333698 {source="Europe PMC"} xref: PMID:22696070 {source="Europe PMC"} xref: PMID:25649981 {source="Europe PMC"} xref: PMID:25918710 {source="Europe PMC"} xref: PMID:26826276 {source="Europe PMC"} xref: PMID:26894087 {source="Europe PMC"} xref: PMID:27315825 {source="Europe PMC"} xref: PMID:27676154 {source="Europe PMC"} xref: PMID:2866623 {source="Europe PMC"} xref: PMID:29291631 {source="Europe PMC"} xref: PMID:29385060 {source="Europe PMC"} xref: PMID:29538403 {source="Europe PMC"} xref: PMID:29872754 {source="Europe PMC"} xref: PMID:29933732 {source="Europe PMC"} xref: PMID:30075941 {source="Europe PMC"} xref: PMID:30248704 {source="Europe PMC"} xref: PMID:30254419 {source="Europe PMC"} xref: PMID:30663866 {source="Europe PMC"} xref: PMID:31019367 {source="Europe PMC"} xref: PMID:31194000 {source="Europe PMC"} xref: PMID:31256364 {source="Europe PMC"} xref: PMID:31437790 {source="Europe PMC"} xref: PMID:31904021 {source="Europe PMC"} xref: PMID:32140039 {source="Europe PMC"} xref: PMID:33254440 {source="Europe PMC"} xref: PMID:33268675 {source="Europe PMC"} xref: PMID:33291656 {source="Europe PMC"} xref: PMID:34234780 {source="Europe PMC"} xref: PMID:3593207 {source="Europe PMC"} xref: Wikipedia:12-O-Tetradecanoylphorbol-13-acetate is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:37532 ! phorbol ester is_a: CHEBI:47622 ! acetate ester is_a: CHEBI:51307 ! diester is_a: CHEBI:87691 ! tetradecanoate ester relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:52290 ! mitogen relationship: has_role CHEBI:64018 ! protein kinase C agonist relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:70982 ! reactive oxygen species generator 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 "C36H56O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PHEDXBVPIONUQT-RGYGYFBISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "616.826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "616.39752" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]" xsd:string [Term] id: CHEBI:37562 name: trialkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "trialkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:37577 name: heteroatomic molecular entity namespace: chebi_ontology def: "A molecular entity consisting of two or more chemical elements." [] subset: 3_STAR synonym: "chemical compound" RELATED [ChEBI] synonym: "heteroatomic molecular entities" RELATED [ChEBI] is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37578 name: halide namespace: chebi_ontology def: "Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements." [] subset: 3_STAR synonym: "halides" RELATED [ChEBI] xref: Wikipedia:Halide is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37579 name: acyl halide namespace: chebi_ontology def: "A compound consisting of an acyl group bonded to halogen." [] subset: 3_STAR synonym: "acid halide" RELATED [ChEBI] synonym: "acyl halide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37578 ! halide [Term] id: CHEBI:37581 name: gamma-lactone namespace: chebi_ontology alt_id: CHEBI:13194 alt_id: CHEBI:18937 alt_id: CHEBI:22971 alt_id: CHEBI:541 def: "A lactone having a five-membered lactone ring." [] subset: 3_STAR synonym: "1,4-Lactone" RELATED [KEGG_COMPOUND] synonym: "1,4-lactones" RELATED [ChEBI] synonym: "a 1,4-lactone" RELATED [UniProt] synonym: "butyrolactones" RELATED [ChEBI] synonym: "gamma-lactona" RELATED [ChEBI] synonym: "gamma-lactonas" RELATED [ChEBI] synonym: "gamma-lactones" RELATED [ChEBI] synonym: "gamma-Laktone" RELATED [ChEBI] xref: PMID:18789684 {source="Europe PMC"} is_a: CHEBI:25000 ! lactone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3O2R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "83.066" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "83.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O1C(C(C(C1=O)*)*)*" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37586 name: sodium phosphate namespace: chebi_ontology comment: LanguaL term definition: Food additive. subset: 3_STAR synonym: "phosphoric acid, sodium salt" RELATED [] synonym: "sodium orthophosphate" RELATED [] synonym: "sodium phosphate" EXACT [] synonym: "sodium phosphates" RELATED [] synonym: "sodium salt of phosphoric acid" RELATED [] xref: CAS:7632-05-5 xref: Codex:\:339 xref: Europe:\:339 xref: http://www.langual.org/langual_thesaurus.asp?termid=B4424 xref: Wikipedia:Sodium_phosphates is_a: CHEBI:190300 ! inorganic phosphate salt is_a: CHEBI:24838 ! inorganic phosphate is_a: CHEBI:38702 ! inorganic sodium salt is_a: FOODON:03412972 ! food additive property_value: IAO:0000118 "sodium phosphates" 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:37588 name: phosphonic acid derivative namespace: chebi_ontology subset: 3_STAR synonym: "phosphonic acid derivatives" RELATED [ChEBI] is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:44976 ! phosphonic acid [Term] id: CHEBI:37592 name: organic phosphonate namespace: chebi_ontology alt_id: CHEBI:25709 alt_id: CHEBI:37591 subset: 3_STAR synonym: "organic phosphonates" RELATED [ChEBI] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26066 ! phosphonate [Term] id: CHEBI:37598 name: nitrogen mustard namespace: chebi_ontology def: "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-CH2-CH2)2NR." [] subset: 3_STAR synonym: "nitrogen mustard compound" RELATED [ChEBI] synonym: "nitrogen mustard compounds" RELATED [ChEBI] synonym: "nitrogen mustards" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen mustards" RELATED [ChEBI] xref: Wikipedia:Nitrogen_mustard is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:37604 name: cis-octadec-9-ene namespace: chebi_ontology subset: 3_STAR synonym: "(9Z)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-9-octadecene" RELATED [NIST_Chemistry_WebBook] synonym: "cis-9-octadecene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1721559 {source="Beilstein"} xref: CAS:1779-13-1 {source="NIST Chemistry WebBook"} is_a: CHEBI:37605 ! octadec-9-ene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSNQNPCNYIJJHT-ZCXUNETKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.47844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.28170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC" xsd:string [Term] id: CHEBI:37605 name: octadec-9-ene namespace: chebi_ontology subset: 3_STAR synonym: "octadec-9-ene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8330440 {source="Beilstein"} is_a: CHEBI:37606 ! octadecene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSNQNPCNYIJJHT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.47844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.28170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(CCCCCCCC)=C([H])CCCCCCCC" xsd:string [Term] id: CHEBI:37606 name: octadecene namespace: chebi_ontology def: "An alkene that is octadecane containing one double bond at unspecified position." [] subset: 3_STAR synonym: "octadecene" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:32878 ! alkene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.479" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.28170" xsd:string [Term] id: CHEBI:37622 name: carboxamide namespace: chebi_ontology alt_id: CHEBI:35354 alt_id: CHEBI:35355 def: "An amide of a carboxylic acid, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom." [] subset: 3_STAR synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC] synonym: "carboxamides" RELATED [ChEBI] synonym: "primary carboxamide" RELATED [ChEBI] is_a: CHEBI:33256 ! primary amide is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_part CHEBI:23004 ! carbamoyl group 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 "42.01680" 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(=O)N([*])[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37624 name: L-glucose namespace: chebi_ontology subset: 3_STAR synonym: "L(-)-glucose" RELATED [ChemIDplus] synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1724626 {source="ChemIDplus"} xref: CAS:921-60-8 {source="ChemIDplus"} is_a: CHEBI:17234 ! 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/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:37627 name: L-glucopyranose namespace: chebi_ontology def: "The L-enantiomer of glucopyranose." [] subset: 3_STAR synonym: "L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "L-glucopyranose" EXACT [UniProt] synonym: "WURCS=2.0/1,1,0/[a1211h-1x_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:2206321 {source="Beilstein"} xref: GlyGen:G16038XU xref: GlyTouCan:G16038XU xref: Reaxys:2206321 {source="Reaxys"} is_a: CHEBI:37624 ! L-glucose is_a: CHEBI:37661 ! glucopyranose 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?/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQZGKKKJIJFFOK-ZZWDRFIYSA-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]1OC(O)[C@@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:37631 name: beta-L-glucose namespace: chebi_ontology def: "A L-glucopyranose with a beta-configuration at the anomeric position." [] subset: 3_STAR synonym: "beta-L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a1211h-1b_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1907373 {source="Beilstein"} xref: GlyGen:G59396XU xref: GlyTouCan:G59396XU xref: Reaxys:1907373 {source="Reaxys"} is_a: CHEBI:37627 ! L-glucopyranose relationship: is_enantiomer_of CHEBI:15903 ! beta-D-glucose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "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-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQZGKKKJIJFFOK-QYESYBIKSA-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:3764 name: clotrimazole namespace: chebi_ontology def: "A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group." [] subset: 3_STAR synonym: "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole" RELATED [ChemIDplus] synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" RELATED [NIST_Chemistry_WebBook] synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" RELATED [NIST_Chemistry_WebBook] synonym: "1-(o-Chlorotrityl)imidazole" RELATED [ChemIDplus] synonym: "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC] synonym: "Clotrimazole" EXACT [KEGG_DRUG] synonym: "Clotrimazole" EXACT [KEGG_COMPOUND] synonym: "Lotrimin (TN)" RELATED [KEGG_DRUG] synonym: "Mycelex (TN)" RELATED [KEGG_DRUG] xref: Beilstein:622318 {source="Beilstein"} xref: CAS:23593-75-1 {source="NIST Chemistry WebBook"} xref: CAS:23593-75-1 {source="ChemIDplus"} xref: CAS:23593-75-1 {source="KEGG COMPOUND"} xref: Drug_Central:719 {source="DrugCentral"} xref: DrugBank:DB00257 xref: HMDB:HMDB0001922 xref: KEGG:C06922 xref: KEGG:D00282 xref: LINCS:LSM-5341 xref: PDBeChem:CL6 xref: PMID:18728240 {source="Europe PMC"} xref: PMID:24892421 {source="Europe PMC"} xref: Reaxys:622318 {source="Reaxys"} xref: Wikipedia:Clotrimazole is_a: CHEBI:83403 ! monochlorobenzenes is_a: CHEBI:87069 ! imidazole antifungal drug is_a: CHEBI:87071 ! conazole antifungal drug 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 "C22H17ClN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VNFPBHJOKIVQEB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.83700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.10803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" xsd:string [Term] id: CHEBI:3766 name: clozapine namespace: chebi_ontology def: "A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia." [] subset: 3_STAR synonym: "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC] synonym: "Clozapin" RELATED [DrugBank] synonym: "clozapina" RELATED INN [ChEBI] synonym: "Clozapine" EXACT [KEGG_COMPOUND] synonym: "clozapine" RELATED INN [ChEBI] synonym: "clozapinum" RELATED INN [ChEBI] xref: Beilstein:0764984 {source="Beilstein"} xref: CAS:5786-21-0 {source="ChemIDplus"} xref: Drug_Central:722 {source="DrugCentral"} xref: DrugBank:DB00363 xref: HMDB:HMDB0014507 xref: KEGG:C06924 xref: KEGG:D00283 xref: Patent:FR1334944 xref: Patent:NL293201 xref: Patent:US3539573 xref: PMID:18690109 {source="Europe PMC"} xref: PMID:18766167 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: PMID:24219174 {source="Europe PMC"} xref: Reaxys:764984 {source="Reaxys"} xref: Wikipedia:Clozapine is_a: CHEBI:22720 ! benzodiazepine is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:46920 ! N-methylpiperazine relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37887 ! adrenergic antagonist 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 relationship: has_role CHEBI:65191 ! second generation antipsychotic relationship: has_role CHEBI:65259 ! GABA antagonist relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) 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 "C18H19ClN4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZUDBNBUXVUHMW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.824" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.12982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C" xsd:string [Term] id: CHEBI:37661 name: glucopyranose namespace: chebi_ontology subset: 3_STAR synonym: "glucopyranose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:17234 ! 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/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:37667 name: sesquiterpene lactone namespace: chebi_ontology def: "Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a lactone ring." [] subset: 3_STAR synonym: "sesquiterpene lactones" RELATED [ChEBI] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:37668 ! terpene lactone [Term] id: CHEBI:37668 name: terpene lactone namespace: chebi_ontology subset: 3_STAR synonym: "terpene lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone is_a: CHEBI:26873 ! terpenoid [Term] id: CHEBI:37670 name: protease inhibitor namespace: chebi_ontology def: "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases)." [] subset: 3_STAR synonym: "protease inhibitors" RELATED [ChEBI] xref: Wikipedia:Protease_inhibitor_(biology) is_a: CHEBI:60258 ! EC 3.4.* (hydrolases acting on peptide bond) inhibitor [Term] id: CHEBI:37697 name: indolocarbazole alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "indolocarbazole alkaloids" RELATED [ChEBI] synonym: "indolocarbazoles" RELATED [ChEBI] is_a: CHEBI:38958 ! indole alkaloid is_a: CHEBI:51915 ! indolocarbazole [Term] id: CHEBI:37699 name: protein kinase inhibitor namespace: chebi_ontology def: "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases." [] subset: 3_STAR synonym: "protein kinase inhibitors" RELATED [ChEBI] is_a: CHEBI:76668 ! EC 2.7.* (P-containing group transferase) inhibitor [Term] id: CHEBI:37700 name: EC 2.7.11.13 (protein kinase C) inhibitor namespace: chebi_ontology def: "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of protein kinase C (EC 2.7.11.13)." [] subset: 3_STAR synonym: "ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitor" RELATED [ChEBI] synonym: "ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitors" RELATED [ChEBI] synonym: "calcium-dependent protein kinase C inhibitor" RELATED [ChEBI] synonym: "calcium-dependent protein kinase C inhibitors" RELATED [ChEBI] synonym: "calcium-independent protein kinase C inhibitor" RELATED [ChEBI] synonym: "calcium-independent protein kinase C inhibitors" RELATED [ChEBI] synonym: "calcium/phospholipid dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "calcium/phospholipid dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "cPKC inhibitor" RELATED [ChEBI] synonym: "cPKC inhibitors" RELATED [ChEBI] synonym: "cPKCalpha inhibitor" RELATED [ChEBI] synonym: "cPKCalpha inhibitors" RELATED [ChEBI] synonym: "cPKCbeta inhibitor" RELATED [ChEBI] synonym: "cPKCbeta inhibitors" RELATED [ChEBI] synonym: "cPKCgamma inhibitor" RELATED [ChEBI] synonym: "cPKCgamma inhibitors" RELATED [ChEBI] synonym: "EC 2.7.11.13 (protein kinase C) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.11.13 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.11.13 inhibitors" RELATED [ChEBI] synonym: "nPKC inhibitor" RELATED [ChEBI] synonym: "nPKC inhibitors" RELATED [ChEBI] synonym: "nPKCdelta inhibitor" RELATED [ChEBI] synonym: "nPKCdelta inhibitors" RELATED [ChEBI] synonym: "nPKCepsilon inhibitor" RELATED [ChEBI] synonym: "nPKCepsilon inhibitors" RELATED [ChEBI] synonym: "nPKCeta inhibitor" RELATED [ChEBI] synonym: "nPKCeta inhibitors" RELATED [ChEBI] synonym: "nPKCtheta inhibitor" RELATED [ChEBI] synonym: "nPKCtheta inhibitors" RELATED [ChEBI] synonym: "PKC inhibitor" RELATED [ChEBI] synonym: "PKC inhibitors" RELATED [ChEBI] synonym: "Pkc1p inhibitor" RELATED [ChEBI] synonym: "Pkc1p inhibitors" RELATED [ChEBI] synonym: "PKCalpha inhibitor" RELATED [ChEBI] synonym: "PKCalpha inhibitors" RELATED [ChEBI] synonym: "PKCbeta inhibitor" RELATED [ChEBI] synonym: "PKCbeta inhibitors" RELATED [ChEBI] synonym: "PKCdelta inhibitor" RELATED [ChEBI] synonym: "PKCdelta inhibitors" RELATED [ChEBI] synonym: "PKCepsilon inhibitor" RELATED [ChEBI] synonym: "PKCepsilon inhibitors" RELATED [ChEBI] synonym: "PKCgamma inhibitor" RELATED [ChEBI] synonym: "PKCgamma inhibitors" RELATED [ChEBI] synonym: "PKCzeta inhibitor" RELATED [ChEBI] synonym: "PKCzeta inhibitors" RELATED [ChEBI] synonym: "PKN3 inhibitor" RELATED [ChEBI] synonym: "PKN3 inhibitors" RELATED [ChEBI] synonym: "protein kinase C (EC 2.7.11.13) inhibitor" RELATED [ChEBI] synonym: "protein kinase C (EC 2.7.11.13) inhibitors" RELATED [ChEBI] synonym: "protein kinase C inhibitor" RELATED [ChEBI] synonym: "protein kinase C inhibitors" RELATED [ChEBI] synonym: "protein kinase Cepsilon inhibitor" RELATED [ChEBI] synonym: "protein kinase Cepsilon inhibitors" RELATED [ChEBI] synonym: "STK24 inhibitor" RELATED [ChEBI] synonym: "STK24 inhibitors" RELATED [ChEBI] is_a: CHEBI:76812 ! EC 2.7.11.* (protein-serine/threonine kinase) inhibitor [Term] id: CHEBI:37716 name: mixed diacylamine namespace: chebi_ontology def: "Any imide in which the acyl substituents are any two from carboacyl, sulfonyl and phosphoryl" [] subset: 3_STAR synonym: "mixed diacylamines" RELATED [ChEBI] is_a: CHEBI:24782 ! imide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37733 name: EC 3.1.1.8 (cholinesterase) inhibitor namespace: chebi_ontology def: "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8)." [] subset: 3_STAR synonym: "anticholineesterase inhibitor" RELATED [ChEBI] synonym: "anticholineesterase inhibitors" RELATED [ChEBI] synonym: "anticholinesterase" RELATED [ChEBI] synonym: "anticholinesterases" RELATED [ChEBI] synonym: "BChE inhibitor" RELATED [ChEBI] synonym: "BChE inhibitors" RELATED [ChEBI] synonym: "benzoylcholinesterase inhibitor" RELATED [ChEBI] synonym: "benzoylcholinesterase inhibitors" RELATED [ChEBI] synonym: "BtChoEase inhibitor" RELATED [ChEBI] synonym: "BtChoEase inhibitors" RELATED [ChEBI] synonym: "butyrylcholine esterase inhibitor" RELATED [ChEBI] synonym: "butyrylcholine esterase inhibitors" RELATED [ChEBI] synonym: "butyrylcholinesterase inhibitor" RELATED [ChEBI] synonym: "butyrylcholinesterase inhibitors" RELATED [ChEBI] synonym: "choline esterase II (unspecific) inhibitor" RELATED [ChEBI] synonym: "choline esterase II (unspecific) inhibitors" RELATED [ChEBI] synonym: "choline esterase inhibitor" RELATED [ChEBI] synonym: "choline esterase inhibitors" RELATED [ChEBI] synonym: "cholinesterase (EC 3.1.1.8) inhibitor" RELATED [ChEBI] synonym: "cholinesterase (EC 3.1.1.8) inhibitors" RELATED [ChEBI] synonym: "cholinesterase inhibitor" RELATED [ChEBI] synonym: "EC 3.1.1.8 (cholinesterase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.8 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.1.8 inhibitors" RELATED [ChEBI] synonym: "non-specific cholinesterase inhibitor" RELATED [ChEBI] synonym: "non-specific cholinesterase inhibitors" RELATED [ChEBI] synonym: "propionylcholinesterase inhibitor" RELATED [ChEBI] synonym: "propionylcholinesterase inhibitors" RELATED [ChEBI] synonym: "pseudocholinesterase inhibitor" RELATED [ChEBI] synonym: "pseudocholinesterase inhibitors" RELATED [ChEBI] is_a: CHEBI:76773 ! EC 3.1.1.* (carboxylic ester hydrolase) inhibitor [Term] id: CHEBI:37734 name: phosphoric ester namespace: chebi_ontology alt_id: CHEBI:26019 subset: 1_STAR is_a: CHEBI:26079 ! phosphoric acid derivative is_a: CHEBI:35701 ! ester [Term] id: CHEBI:37735 name: phosphonic ester namespace: chebi_ontology alt_id: CHEBI:26068 alt_id: CHEBI:4861 def: "A phosphonic acid derivative in which one or both OH groups have been esterified." [] subset: 3_STAR synonym: "phosphonate esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester is_a: CHEBI:37588 ! phosphonic acid derivative [Term] id: CHEBI:37739 name: glycerophospholipid namespace: chebi_ontology alt_id: CHEBI:24362 alt_id: CHEBI:5456 def: "Any glycerolipid having a phosphate group ester-linked to a terminal carbon of the glycerol backbone." [] subset: 3_STAR synonym: "glycerophospholipids" RELATED [ChEBI] synonym: "phosphatide" RELATED [ChEBI] synonym: "phosphatides" RELATED [ChEBI] synonym: "phosphoglyceride" RELATED [ChEBI] synonym: "phosphoglycerides" RELATED [ChEBI] xref: PMID:17393491 {source="Europe PMC"} is_a: CHEBI:16247 ! phospholipid is_a: CHEBI:35741 ! glycerolipid [Term] id: CHEBI:37749 name: halogen oxide namespace: chebi_ontology subset: 3_STAR synonym: "halogen oxide" EXACT [ChEBI] synonym: "halogen oxides" RELATED [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity is_a: CHEBI:24836 ! inorganic oxide [Term] id: CHEBI:37750 name: chlorine oxide namespace: chebi_ontology subset: 3_STAR synonym: "chlorine oxides" RELATED [ChEBI] is_a: CHEBI:37749 ! halogen oxide [Term] id: CHEBI:37757 name: iodoalkane namespace: chebi_ontology def: "Any haloalkane carrying at least one iodo group." [] subset: 3_STAR synonym: "alkyl iodide" RELATED [ChEBI] synonym: "alkyl iodides" RELATED [ChEBI] synonym: "iodoalkane" EXACT [ChEBI] synonym: "iodoalkanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane [Term] id: CHEBI:37758 name: iodoform namespace: chebi_ontology alt_id: CHEBI:29364 alt_id: CHEBI:31706 subset: 3_STAR synonym: "carbon triiodide" RELATED [ChemIDplus] synonym: "CHI3" RELATED [IUPAC] synonym: "iodoform" EXACT IUPAC_NAME [IUPAC] synonym: "Jodoform" RELATED [NIST_Chemistry_WebBook] synonym: "triiodomethane" RELATED [NIST_Chemistry_WebBook] xref: CAS:75-47-8 {source="NIST Chemistry WebBook"} xref: CAS:75-47-8 {source="ChemIDplus"} xref: Drug_Central:4579 {source="DrugCentral"} xref: KEGG:D01910 is_a: CHEBI:39284 ! iodomethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHI3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHI3/c2-1(3)4/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKJPEAGHQZHRQV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "393.73205" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "393.72124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(I)(I)I" xsd:string [Term] id: CHEBI:37761 name: metal hydride namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33242 ! inorganic hydride [Term] id: CHEBI:37765 name: halohalide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24471 ! halogen molecular entity [Term] id: CHEBI:37775 name: molybdenum oxide namespace: chebi_ontology subset: 3_STAR synonym: "molybdenum oxides" RELATED [ChEBI] is_a: CHEBI:35202 ! molybdenum coordination entity [Term] id: CHEBI:37784 name: sulfinic acid derivative namespace: chebi_ontology subset: 3_STAR synonym: "derivatives of sulfinic acid" RELATED [ChEBI] synonym: "sulfinic acid derivative" EXACT [ChEBI] synonym: "sulfinic acid derivatives" RELATED [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:29213 ! sulfinic acid [Term] id: CHEBI:37786 name: acyclic phosphorus acid anhydride namespace: chebi_ontology subset: 3_STAR synonym: "acyclic phosphorus acid anhydrides" RELATED [ChEBI] is_a: CHEBI:36608 ! acyclic acid anhydride [Term] id: CHEBI:37793 name: amino sulfonic acid namespace: chebi_ontology def: "An organosulfonic acid containing one or more amino groups." [] subset: 3_STAR synonym: "amino sulfonic acids" RELATED [ChEBI] synonym: "aminosulfonic acid" RELATED [ChEBI] synonym: "aminosulfonic acids" RELATED [ChEBI] is_a: CHEBI:33551 ! organosulfonic acid is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:37808 name: butane namespace: chebi_ontology alt_id: CHEBI:22945 alt_id: CHEBI:25462 alt_id: CHEBI:44430 def: "A straight chain alkane composed of 4 carbon atoms." [] comment: LanguaL term definition: Food additive; technological purpose(s): propellant. subset: 3_STAR synonym: "butane" EXACT IUPAC_NAME [IUPAC] synonym: "butane" EXACT [UniProt] synonym: "E 943a" RELATED [ChEBI] synonym: "E-943a" RELATED [ChEBI] synonym: "E943a" RELATED [ChEBI] synonym: "n-Butan" RELATED [ChEBI] synonym: "N-BUTANE" RELATED [PDBeChem] synonym: "n-butane" RELATED [NIST_Chemistry_WebBook] synonym: "n-C4H10" RELATED [NIST_Chemistry_WebBook] synonym: "R-600" RELATED [ChEBI] xref: Beilstein:969129 {source="Beilstein"} xref: CAS:106-97-8 {source="ChemIDplus"} xref: CAS:106-97-8 {source="NIST Chemistry WebBook"} xref: Codex:\:943a xref: Europe:\:943a xref: Gmelin:1148 {source="Gmelin"} xref: http://www.langual.org/langual_thesaurus.asp?termid=B4409 xref: PDBeChem:NBU xref: PMID:24179026 {source="Europe PMC"} xref: Reaxys:969129 {source="Reaxys"} xref: Wikipedia:Butane is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18310 ! alkane is_a: FOODON:03412972 ! food additive 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 "C4H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IJDNQMDRQITEOD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.12220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC" xsd:string property_value: IAO:0000118 "butane" 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:37825 name: p-toluidine namespace: chebi_ontology def: "An aminotoluene in which the amino substituent is para to the methyl group." [] subset: 3_STAR synonym: "4-Aminotoluene" RELATED [ChemIDplus] synonym: "4-aminotoluene" RELATED [UniProt] synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC] synonym: "4-Methylbenzenamine" RELATED [ChEBI] synonym: "4-Toluidine" RELATED [ChemIDplus] synonym: "p-Methylbenzenamine" RELATED [ChemIDplus] synonym: "p-Tolylamine" RELATED [ChEBI] xref: Beilstein:471281 {source="Beilstein"} xref: CAS:106-49-0 {source="NIST Chemistry WebBook"} xref: CAS:106-49-0 {source="ChemIDplus"} xref: PMID:24285397 {source="Europe PMC"} xref: PMID:24428433 {source="Europe PMC"} xref: Reaxys:471281 {source="Reaxys"} is_a: CHEBI:22531 ! aminotoluene 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/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RZXMPPFPUUCRFN-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 "Cc1ccc(N)cc1" xsd:string [Term] id: CHEBI:37826 name: sulfuric acid derivative namespace: chebi_ontology subset: 3_STAR synonym: "sulfuric acid derivative" EXACT [ChEBI] synonym: "sulfuric acid derivatives" RELATED [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative relationship: has_functional_parent CHEBI:26836 ! sulfuric acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37830 name: pentane namespace: chebi_ontology alt_id: CHEBI:25888 alt_id: CHEBI:25889 alt_id: CHEBI:43771 def: "A straight chain alkane consisting of 5 carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]3-CH3" RELATED [IUPAC] synonym: "n-pentane" RELATED [NIST_Chemistry_WebBook] synonym: "Pentan" RELATED [NIST_Chemistry_WebBook] synonym: "PENTANE" EXACT [PDBeChem] synonym: "pentane" EXACT IUPAC_NAME [IUPAC] synonym: "R-601" RELATED [ChEBI] xref: Beilstein:969132 {source="Beilstein"} xref: CAS:109-66-0 {source="NIST Chemistry WebBook"} xref: CAS:109-66-0 {source="ChemIDplus"} xref: Gmelin:1766 {source="Gmelin"} xref: HMDB:HMDB0029603 xref: PDBeChem:LNK xref: PMID:14664856 {source="Europe PMC"} xref: PMID:24284369 {source="Europe PMC"} xref: PMID:24702114 {source="Europe PMC"} xref: Wikipedia:Pentane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:48355 ! non-polar solvent 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 "C5H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFBQJSOFQDEBGM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.14878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC" xsd:string [Term] id: CHEBI:37834 name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene namespace: chebi_ontology subset: 3_STAR synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:9499933 {source="Beilstein"} is_a: CHEBI:37835 ! alkatetraene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H34" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GATCEMOYCMSXRC-BSEOOTKBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "274.48396" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.26605" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC" xsd:string [Term] id: CHEBI:37835 name: alkatetraene namespace: chebi_ontology def: "Acyclic branched or unbranched hydrocarbons having four carbon-carbon double bonds." [] subset: 3_STAR synonym: "alkatetraene" EXACT IUPAC_NAME [IUPAC] synonym: "alkatetraenes" EXACT IUPAC_NAME [IUPAC] synonym: "alkatetraenes" RELATED [ChEBI] is_a: CHEBI:33645 ! acyclic olefin [Term] id: CHEBI:37838 name: carboacyl group namespace: chebi_ontology def: "A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid." [] subset: 3_STAR synonym: "carboacyl groups" EXACT IUPAC_NAME [IUPAC] synonym: "carboxylic acyl group" EXACT IUPAC_NAME [IUPAC] synonym: "carboxylic acyl groups" RELATED [IUPAC] is_a: CHEBI:22221 ! acyl group relationship: is_substituent_group_from CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:37848 name: plant hormone namespace: chebi_ontology alt_id: CHEBI:26158 def: "A plant growth regulator that modulates the formation of stems, leaves and flowers, as well as the development and ripening of fruit. The term includes endogenous and non-endogenous compounds (e.g. active compounds produced by bacteria on the leaf surface) as well as semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "phytohormone" RELATED [ChEBI] synonym: "phytohormones" RELATED [ChEBI] synonym: "plant growth factor" RELATED [ChEBI] synonym: "plant growth factors" RELATED [ChEBI] synonym: "plant growth hormone" RELATED [ChEBI] synonym: "plant growth hormones" RELATED [ChEBI] synonym: "plant hormones" RELATED [ChEBI] xref: Wikipedia:Phytohormone is_a: CHEBI:24621 ! hormone is_a: CHEBI:26155 ! plant growth regulator [Term] id: CHEBI:37853 name: phosphate salt is_a: CHEBI:26020 ! phosphate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37863 name: chalcoperoxol namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:36962 ! organochalcogen compound [Term] id: CHEBI:37886 name: adrenergic agonist namespace: chebi_ontology def: "An agent that selectively binds to and activates adrenergic receptors." [] subset: 3_STAR synonym: "adrenergic agonists" RELATED [ChEBI] synonym: "adrenergic receptor agonist" RELATED [ChEBI] synonym: "adrenoceptor agonists" RELATED [IUPHAR] synonym: "adrenomimetic" RELATED [ChEBI] synonym: "adrenomimetics" RELATED [ChEBI] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:37887 name: adrenergic antagonist namespace: chebi_ontology def: "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists." [] subset: 3_STAR synonym: "adrenergic antagonists" RELATED [ChEBI] synonym: "adrenergic blockaders" RELATED [ChEBI] synonym: "adrenergic blocker" RELATED [ChEBI] synonym: "adrenergic blockers" RELATED [ChEBI] synonym: "adrenergic receptor blockaders" RELATED [ChEBI] synonym: "adrenoceptor antagonists" RELATED [IUPHAR] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:37890 name: alpha-adrenergic antagonist namespace: chebi_ontology def: "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma." [] subset: 3_STAR synonym: "alpha-adrenergic antagonists" RELATED [ChEBI] synonym: "alpha-adrenergic blocker" RELATED [ChEBI] synonym: "alpha-adrenergic blockers" RELATED [ChEBI] synonym: "alpha-adrenergic receptor blockaders" RELATED [ChEBI] synonym: "alpha-adrenoceptor antagonists" RELATED [IUPHAR] is_a: CHEBI:37887 ! adrenergic antagonist is_a: CHEBI:48539 ! alpha-adrenergic drug [Term] id: CHEBI:37910 name: indene namespace: chebi_ontology alt_id: CHEBI:24791 alt_id: CHEBI:35303 subset: 3_STAR synonym: "indene" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.06260" xsd:string [Term] id: CHEBI:37912 name: hydroxycoumarin namespace: chebi_ontology alt_id: CHEBI:24691 alt_id: CHEBI:24692 def: "Any coumarin carrying at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxycoumarins" RELATED [ChEBI] is_a: CHEBI:23403 ! coumarins [Term] id: CHEBI:37921 name: pyridazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38313 ! diazines [Term] id: CHEBI:37930 name: phenothiazine antipsychotic drug namespace: chebi_ontology subset: 3_STAR synonym: "phenothiazine antipsychotic drugs" RELATED [ChEBI] synonym: "phenothiazine antipsychotics" RELATED [ChEBI] synonym: "phenothiazine neuroleptics" RELATED [ChEBI] is_a: CHEBI:65190 ! first generation antipsychotic [Term] id: CHEBI:37931 name: 10H-phenothiazine namespace: chebi_ontology def: "The 10H-tautomer of phenothiazine." [] subset: 3_STAR synonym: "10H-Phenothiazin" RELATED [NIST_Chemistry_WebBook] synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC] synonym: "dibenzo-1,4-thiazine" RELATED [ChemIDplus] synonym: "phenothiazine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:143237 {source="Beilstein"} xref: CAS:92-84-2 {source="ChemIDplus"} xref: CAS:92-84-2 {source="NIST Chemistry WebBook"} xref: LINCS:LSM-3324 xref: PMID:25382702 {source="Europe PMC"} xref: PMID:26661932 {source="Europe PMC"} xref: Reaxys:143237 {source="Reaxys"} xref: Wikipedia:Phenothiazine is_a: CHEBI:37932 ! phenothiazine relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WJFKNYWRSNBZNX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.27260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.04557" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1c2ccccc2Sc2ccccc12" xsd:string [Term] id: CHEBI:37932 name: phenothiazine namespace: chebi_ontology subset: 3_STAR synonym: "Phenothiazin" RELATED [ChEBI] synonym: "phenothiazine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:38093 ! phenothiazines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.273" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.04557" xsd:string [Term] id: CHEBI:37933 name: 4aH-phenothiazine namespace: chebi_ontology subset: 3_STAR synonym: "4aH-phenothiazine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1211644 {source="Beilstein"} is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UTOHXUCINHSOMQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.27260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.04557" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S1C2C=CC=CC2=Nc2ccccc12" xsd:string [Term] id: CHEBI:37934 name: 1H-phenothiazine namespace: chebi_ontology subset: 3_STAR synonym: "1H-phenothiazine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37935 ! 3H-phenothiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QWXDTDWOYQPERX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.27260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.04557" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=CC=C2Sc3ccccc3N=C12" xsd:string [Term] id: CHEBI:37935 name: 3H-phenothiazine namespace: chebi_ontology subset: 3_STAR synonym: "3H-phenothiazine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37932 ! phenothiazine relationship: is_tautomer_of CHEBI:37931 ! 10H-phenothiazine relationship: is_tautomer_of CHEBI:37933 ! 4aH-phenothiazine relationship: is_tautomer_of CHEBI:37934 ! 1H-phenothiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H9NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FIICCGOYRVMEPV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "199.27260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.04557" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=CC2=Nc3ccccc3SC2=C1" xsd:string [Term] id: CHEBI:37941 name: clopidogrel namespace: chebi_ontology def: "A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks." [] subset: 3_STAR synonym: "(+)-Clopidogrel" RELATED [ChEBI] synonym: "clopidogrel" RELATED INN [WHO_MedNet] synonym: "clopidogrelum" RELATED INN [ChemIDplus] synonym: "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8151914 {source="Beilstein"} xref: CAS:113665-84-2 {source="ChemIDplus"} xref: Drug_Central:708 {source="DrugCentral"} xref: DrugBank:DB00758 xref: LINCS:LSM-5415 xref: Patent:EP281459 xref: Patent:EP99802 xref: Patent:US4529596 xref: Patent:US4847265 xref: PMID:10983738 {source="Europe PMC"} xref: PMID:11095576 {source="Europe PMC"} xref: PMID:11701941 {source="Europe PMC"} xref: PMID:16802846 {source="Europe PMC"} xref: PMID:18520712 {source="Europe PMC"} xref: PMID:18708826 {source="Europe PMC"} xref: PMID:19573725 {source="Europe PMC"} xref: Wikipedia:Clopidogrel is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:37942 ! thienopyridine is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:9588 ! ticlopidine relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:68563 ! P2Y12 receptor antagonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16ClNO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GKTWGGQPFAXNFI-HNNXBMFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "321.82200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "321.05903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl" xsd:string [Term] id: CHEBI:37942 name: thienopyridine namespace: chebi_ontology def: "Any organic heterobicyclic compound whose skeleton results from the formal ortho-fusion of any bond of a pyridine with any bond of a thiophene." [] subset: 3_STAR synonym: "thienopyridines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:37944 name: polysaccharide sulfate def: "Any carbohydrate sulfate that is a polysaccharide carrying at least one O-sulfo substituent." [] is_a: CHEBI:35724 ! carbohydrate sulfate is_a: CHEBI:65212 ! polysaccharide derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37947 name: benzothiazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:37948 name: oxaspiro compound namespace: chebi_ontology def: "A spiro compound in which at least one of the cyclic components is an oxygen heterocyle." [] subset: 3_STAR synonym: "oxaspiro compounds" RELATED [ChEBI] is_a: CHEBI:33599 ! spiro compound [Term] id: CHEBI:37949 name: azacycloalkane namespace: chebi_ontology subset: 3_STAR synonym: "azacycloalkanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:37955 name: H1-receptor antagonist namespace: chebi_ontology def: "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine." [] subset: 3_STAR synonym: "classical antihistamines" RELATED [ChEBI] synonym: "classical antihistaminics" RELATED [ChEBI] synonym: "H1 antihistaminics" RELATED [ChEBI] synonym: "H1 receptor antagonists" RELATED [IUPHAR] synonym: "H1 receptor blockaders" RELATED [ChEBI] synonym: "H1-receptor antagonists" RELATED [ChEBI] synonym: "H1-receptor blocker" RELATED [ChEBI] synonym: "H1-receptor blockers" RELATED [ChEBI] xref: PMID:22035879 {source="Europe PMC"} is_a: CHEBI:37956 ! histamine antagonist [Term] id: CHEBI:37956 name: histamine antagonist namespace: chebi_ontology def: "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists." [] subset: 3_STAR synonym: "antihistamine" RELATED [ChEBI] synonym: "antihistamines" RELATED [ChEBI] synonym: "antihistaminico" RELATED [ChEBI] synonym: "antihistaminics" RELATED [ChEBI] synonym: "histamine receptor blocker" RELATED [ChEBI] synonym: "histamine receptor blockers" RELATED [ChEBI] xref: PMID:22035879 {source="Europe PMC"} xref: Wikipedia:Antihistamines is_a: CHEBI:37957 ! histaminergic drug is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:37957 name: histaminergic drug namespace: chebi_ontology def: "Drugs used for their actions on histaminergic systems." [] subset: 3_STAR synonym: "histamine agents" RELATED [ChEBI] synonym: "histamine drugs" RELATED [ChEBI] synonym: "histaminergic agent" RELATED [ChEBI] synonym: "histaminergic agents" RELATED [ChEBI] synonym: "histaminergic drugs" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:37958 name: dye namespace: chebi_ontology subset: 3_STAR synonym: "colorante" RELATED [ChEBI] synonym: "colorantes" RELATED [ChEBI] synonym: "dyes" RELATED [ChEBI] synonym: "Farbstoff" RELATED [ChEBI] synonym: "Farbstoffe" RELATED [ChEBI] synonym: "teinture" RELATED [ChEBI] synonym: "teintures" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:37961 name: H2-receptor antagonist namespace: chebi_ontology def: "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine." [] subset: 3_STAR synonym: "H2 receptor antagonists" RELATED [IUPHAR] synonym: "H2 receptor blockaders" RELATED [ChEBI] synonym: "H2-receptor blocker" RELATED [ChEBI] synonym: "H2-receptor blockers" RELATED [ChEBI] synonym: "histamine H2 receptor antagonist" RELATED [ChEBI] synonym: "histamine H2 receptor antagonists" RELATED [ChEBI] is_a: CHEBI:37956 ! histamine antagonist [Term] id: CHEBI:37962 name: adrenergic agent namespace: chebi_ontology def: "Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter." [] subset: 3_STAR synonym: "adrenergic agents" RELATED [ChEBI] synonym: "adrenergic drug" RELATED [ChEBI] synonym: "adrenergic drugs" RELATED [ChEBI] synonym: "adrenergic neuron agents" RELATED [ChEBI] synonym: "adrenergics" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:37963 name: pyranone namespace: chebi_ontology def: "Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and an oxo substituent." [] subset: 3_STAR synonym: "oxopyrans" RELATED [ChEBI] synonym: "pyranone" EXACT [ChEBI] synonym: "pyranones" RELATED [ChEBI] synonym: "pyrone" RELATED [ChEBI] synonym: "pyrones" RELATED [ChEBI] is_a: CHEBI:26407 ! pyrans [Term] id: CHEBI:37997 name: homopolymer macromolecule namespace: chebi_ontology def: "A macromolecule derived from one species of (real, implicit or hypothetical) monomer." [] subset: 3_STAR synonym: "homopolymer" EXACT IUPAC_NAME [IUPAC] synonym: "homopolymer molecule" RELATED [ChEBI] synonym: "homopolymer molecules" RELATED [ChEBI] synonym: "homopolymers" RELATED [ChEBI] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:38001 name: 2,6-diaminopurines namespace: chebi_ontology def: "Any aminopurine that has amino substituents at positions 2 and 6, and their substituted derivatives." [] subset: 3_STAR synonym: "2,6-diaminopurines" EXACT [ChEBI] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:38032 name: carbotricyclic compound namespace: chebi_ontology def: "A carbopolyclic compound comprising of three carbocyclic rings." [] subset: 3_STAR synonym: "carbotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:35294 ! carbopolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound [Term] id: CHEBI:38034 name: aminonaphthalene namespace: chebi_ontology subset: 3_STAR synonym: "aminonaphthalenes" RELATED [ChEBI] is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:38044 name: trioxane namespace: chebi_ontology subset: 3_STAR synonym: "trioxane" EXACT IUPAC_NAME [IUPAC] synonym: "trioxanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound 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 "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string [Term] id: CHEBI:38056 name: triazine namespace: chebi_ontology def: "Any of three isomers generated by replacing three of the carbon atoms of benzene with nitrogen atoms." [] subset: 3_STAR synonym: "Triazin" RELATED [ChEBI] synonym: "triazine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:38102 ! triazines is_a: CHEBI:38179 ! monocyclic heteroarene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.03270" xsd:string [Term] id: CHEBI:38060 name: triazine insecticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38067 name: propazine namespace: chebi_ontology alt_id: CHEBI:26297 alt_id: CHEBI:34937 def: "A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6." [] subset: 3_STAR synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" RELATED [KEGG_COMPOUND] synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" RELATED [IUPAC] synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine" RELATED [NIST_Chemistry_WebBook] synonym: "Propazine" EXACT [KEGG_COMPOUND] synonym: "Prozinex" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:747081 {source="Beilstein"} xref: CAS:139-40-2 {source="ChemIDplus"} xref: CAS:139-40-2 {source="NIST Chemistry WebBook"} xref: CAS:139-40-2 {source="KEGG COMPOUND"} xref: KEGG:C14312 xref: LINCS:LSM-20981 xref: Pesticides:propazine {source="Alan Wood's Pesticides"} xref: PMID:16986790 {source="Europe PMC"} xref: PMID:23875679 {source="Europe PMC"} xref: PPDB:548 xref: Reaxys:747081 {source="Reaxys"} xref: UM-BBD_compID:c0253 {source="UM-BBD"} is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38170 ! diamino-1,3,5-triazine 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 "C9H16ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WJNRPILHGGKWCK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.70974" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.10942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" xsd:string [Term] id: CHEBI:38068 name: antimalarial namespace: chebi_ontology def: "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human." [] subset: 3_STAR synonym: "antimalarials" RELATED [ChEBI] is_a: CHEBI:64915 ! antiplasmodial drug [Term] id: CHEBI:38069 name: cyanazine namespace: chebi_ontology alt_id: CHEBI:23421 alt_id: CHEBI:34658 def: "A chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively." [] subset: 3_STAR synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" RELATED [NIST_Chemistry_WebBook] synonym: "2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile" RELATED [NIST_Chemistry_WebBook] synonym: "2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine" RELATED [ChemIDplus] synonym: "2-chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine" RELATED [ChEBI] synonym: "2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC] synonym: "Bladex" RELATED [NIST_Chemistry_WebBook] synonym: "Cyanazine" EXACT [KEGG_COMPOUND] synonym: "Fortrol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:615509 {source="Beilstein"} xref: CAS:21725-46-2 {source="ChemIDplus"} xref: CAS:21725-46-2 {source="NIST Chemistry WebBook"} xref: CAS:21725-46-2 {source="KEGG COMPOUND"} xref: KEGG:C14299 xref: Pesticides:cyanazine {source="Alan Wood's Pesticides"} xref: PMID:16882534 {source="Europe PMC"} xref: PMID:23762632 {source="Europe PMC"} xref: PMID:24607126 {source="Europe PMC"} xref: PMID:24631619 {source="Europe PMC"} xref: PPDB:185 xref: Reaxys:615509 {source="Reaxys"} xref: UM-BBD_compID:c0176 {source="UM-BBD"} is_a: CHEBI:38168 ! chloro-1,3,5-triazine is_a: CHEBI:38176 ! 1,3,5-triazinylamino nitrile 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 "C9H13ClN6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZZBPDKVEFVLFF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.69266" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.08902" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" xsd:string [Term] id: CHEBI:38070 name: anti-arrhythmia drug namespace: chebi_ontology def: "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres." [] subset: 3_STAR synonym: "anti-arrhythmia agent" RELATED [ChEBI] synonym: "antiarrhythmic agent" RELATED [ChEBI] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:38071 name: 1,3,5-triazine-2,4-diamine namespace: chebi_ontology subset: 3_STAR synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-diamino-s-triazine" RELATED [ChemIDplus] synonym: "2,6-diamino-s-triazine" RELATED [ChemIDplus] synonym: "4,6-diamino-s-triazine" RELATED [ChemIDplus] synonym: "diamino-s-triazine" RELATED [ChemIDplus] synonym: "formoguanamine" RELATED [ChemIDplus] synonym: "guanamine" RELATED [ChemIDplus] xref: Beilstein:113526 {source="Beilstein"} xref: CAS:504-08-5 {source="ChemIDplus"} is_a: CHEBI:38170 ! diamino-1,3,5-triazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VZXTWGWHSMCWGA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "111.10550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "111.05450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc(N)n1" xsd:string [Term] id: CHEBI:38074 name: 2-chloro-1,3,5-triazine namespace: chebi_ontology subset: 3_STAR synonym: "2-chloro-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC] synonym: "chloro-s-triazine" RELATED [ChEBI] is_a: CHEBI:38168 ! chloro-1,3,5-triazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2ClN3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HTSVYUUXJSMGQC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.52090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.99372" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ncncn1" xsd:string [Term] id: CHEBI:38077 name: polypyrrole namespace: chebi_ontology def: "A compound composed of two or more pyrrole units." [] subset: 3_STAR synonym: "poly(pyrrole)s" RELATED [ChEBI] synonym: "polypyrroles" RELATED [ChEBI] synonym: "PPys" RELATED [ChEBI] xref: Beilstein:8538310 {source="Beilstein"} is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38079 name: 1,3-dithiolane namespace: chebi_ontology subset: 3_STAR synonym: "1,3-dithiacyclopentane" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:102455 {source="Beilstein"} xref: CAS:4829-04-3 {source="ChemIDplus"} xref: CAS:4829-04-3 {source="NIST Chemistry WebBook"} xref: Gmelin:82036 {source="Gmelin"} is_a: CHEBI:38335 ! dithiolane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IMLSAISZLJGWPP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.21174" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.99109" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CSCS1" xsd:string [Term] id: CHEBI:38083 name: malonate ester namespace: chebi_ontology def: "An ester of malonic acid; any compound containing a malonate ester skeleton." [] subset: 3_STAR synonym: "malonate" RELATED [ChEBI] synonym: "malonate esters" RELATED [ChEBI] synonym: "malonates" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30794 ! malonic acid [Term] id: CHEBI:38085 name: 2-benzofuran-1(3H)-one namespace: chebi_ontology def: "A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group." [] subset: 3_STAR synonym: "1(3H)-isobenzofuranone" RELATED [NIST_Chemistry_WebBook] synonym: "1-Phthalanone" RELATED [ChemIDplus] synonym: "2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxymethylbenzoic acid, gamma-lactone" RELATED [ChemIDplus] synonym: "3-oxo-1,3-dihydro-isobenzofuran" RELATED [ChEBI] synonym: "isobenzofuranone" RELATED [ChEBI] synonym: "phthalide" RELATED [ChemIDplus] synonym: "Phthalolactone" RELATED [ChemIDplus] xref: CAS:87-41-2 {source="NIST Chemistry WebBook"} xref: CAS:87-41-2 {source="ChemIDplus"} xref: HMDB:HMDB0032469 xref: PMID:23462848 {source="Europe PMC"} xref: Reaxys:114632 {source="Reaxys"} xref: Wikipedia:Phthalide is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:38831 ! 2-benzofurans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNZQDUSMALZDQF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.13200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1OCc2ccccc12" xsd:string [Term] id: CHEBI:38088 name: sultone namespace: chebi_ontology def: "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone." [] subset: 3_STAR synonym: "sultones" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35701 ! ester [Term] id: CHEBI:38092 name: cardenolide glycoside namespace: chebi_ontology alt_id: CHEBI:23035 alt_id: CHEBI:38080 alt_id: CHEBI:38082 def: "Any member of the class of cardenolides with glycosyl residues attached to position 3." [] subset: 3_STAR synonym: "5alpha-cardenolide glycoside" RELATED [ChEBI] synonym: "5beta-cardenolide glycoside" RELATED [ChEBI] is_a: CHEBI:74634 ! cardenolides is_a: CHEBI:83970 ! cardiac glycoside [Term] id: CHEBI:38093 name: phenothiazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26979 ! organic heterotricyclic compound [Term] id: CHEBI:38099 name: thiadiazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound [Term] id: CHEBI:38101 name: organonitrogen heterocyclic compound namespace: chebi_ontology def: "Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms." [] subset: 3_STAR synonym: "heterocyclic organonitrogen compounds" RELATED [ChEBI] synonym: "organonitrogen heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:35352 ! organonitrogen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38102 name: triazines namespace: chebi_ontology def: "Compounds based on a triazine skeleton." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:50893 ! azaarene [Term] id: CHEBI:38104 name: oxacycle namespace: chebi_ontology def: "Any organic heterocyclic compound containing at least one ring oxygen atom." [] subset: 3_STAR synonym: "heterocyclic organooxygen compounds" RELATED [ChEBI] synonym: "organooxygen heterocyclic compounds" RELATED [ChEBI] synonym: "oxacycles" RELATED [ChEBI] xref: PMID:17134300 {source="Europe PMC"} is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:36963 ! organooxygen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38105 name: gitoxigenin namespace: chebi_ontology subset: 3_STAR synonym: "16beta-Hydroxydigitoxigenin" RELATED [ChemIDplus] synonym: "3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:96483 {source="Beilstein"} xref: CAS:545-26-6 {source="ChemIDplus"} is_a: CHEBI:17354 ! 16beta-hydroxy steroid is_a: CHEBI:36836 ! 3beta-hydroxy steroid is_a: CHEBI:36862 ! 14beta-hydroxy steroid relationship: has_parent_hydride CHEBI:35542 ! 5beta-cardanolide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H34O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVAMXWLZJKTXFW-VQMOFDJESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "390.51306" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "390.24062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2" xsd:string [Term] id: CHEBI:38106 name: organosulfur heterocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterocyclic organosulfur compounds" RELATED [ChEBI] synonym: "organosulfur heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33261 ! organosulfur compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38124 name: dialdehyde namespace: chebi_ontology def: "Any aldehyde with two aldehyde groups." [] subset: 3_STAR synonym: "bialdehyde" RELATED [ChEBI] synonym: "bialdehydes" RELATED [ChEBI] synonym: "dialdehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:38127 name: thiocarbamic ester namespace: chebi_ontology def: "Any organonitrogen compound with formula RS-C(=X)NH2 where X = O (monothiocarbamic esters) or S (dithiocarbamic esters), or their N-substituted derivatives." [] subset: 3_STAR synonym: "thiocarbamate" RELATED [ChEBI] synonym: "thiocarbamates" RELATED [ChEBI] synonym: "thiocarbamic ester" EXACT [ChEBI] is_a: CHEBI:26959 ! thiocarboxylic ester is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:38128 name: monothiocarbamic ester namespace: chebi_ontology def: "A thiocarbamic ester formally derived from a monothiocarbamic acid." [] subset: 3_STAR synonym: "carbamothioates" RELATED [ChEBI] synonym: "monothiocarbamic ester" EXACT [ChEBI] synonym: "thiocarbamates" RELATED [ChEBI] is_a: CHEBI:38127 ! thiocarbamic ester [Term] id: CHEBI:38129 name: dithiocarbamic ester namespace: chebi_ontology def: "Any ester derived from a member of the class of dithiocarbamic acids by formal replacement of the -SH group by -SR, where R is an organyl group." [] subset: 3_STAR synonym: "carbamodithioates" RELATED [ChEBI] synonym: "carbamodithioic esters" RELATED [ChEBI] synonym: "dithiocarbamic ester" EXACT [ChEBI] synonym: "dithiocarbamoates" RELATED [ChEBI] is_a: CHEBI:38127 ! thiocarbamic ester [Term] id: CHEBI:38131 name: lactol namespace: chebi_ontology def: "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues." [] subset: 3_STAR synonym: "lactol" EXACT [IUPAC] synonym: "lactols" EXACT IUPAC_NAME [IUPAC] synonym: "lactols" RELATED [ChEBI] xref: Wikipedia:Lactol is_a: CHEBI:5653 ! hemiacetal [Term] id: CHEBI:38147 name: cardiotonic drug namespace: chebi_ontology def: "A drug that has a strengthening effect on the heart or that can increase cardiac output." [] subset: 3_STAR synonym: "cardiotonic drugs" RELATED [ChEBI] is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:38155 name: phytosiderophore namespace: chebi_ontology alt_id: CHEBI:26122 alt_id: CHEBI:38117 def: "Any of low-molecular-mass iron(III)-chelating compounds produced by plants for the purpose of the transport and sequestration of iron." [] subset: 3_STAR synonym: "Phytosiderophor" RELATED [ChEBI] synonym: "phytosiderophores" RELATED [ChEBI] is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:38157 name: iron chelator namespace: chebi_ontology subset: 3_STAR synonym: "iron chelating agents" RELATED [ChEBI] synonym: "iron chelators" RELATED [ChEBI] is_a: CHEBI:38161 ! chelator [Term] id: CHEBI:38161 name: chelator namespace: chebi_ontology alt_id: CHEBI:23090 alt_id: CHEBI:3585 alt_id: CHEBI:6789 def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." [] subset: 3_STAR synonym: "Chelating agent" RELATED [KEGG_COMPOUND] synonym: "chelating agents" RELATED [ChEBI] synonym: "chelators" RELATED [ChEBI] synonym: "complexon" RELATED [ChEBI] synonym: "Metal chelator" RELATED [KEGG_COMPOUND] xref: KEGG:C00917 xref: KEGG:C02169 is_a: CHEBI:52214 ! ligand [Term] id: CHEBI:38163 name: organic heterotetracyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heterotetracyclic compounds" RELATED [ChEBI] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38164 name: organic heteropentacyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heteropentacyclic compounds" RELATED [ChEBI] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38165 name: organic heterooctacyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heterooctacyclic compounds" RELATED [ChEBI] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:38166 name: organic heteropolycyclic compound namespace: chebi_ontology alt_id: CHEBI:25429 alt_id: CHEBI:38075 subset: 3_STAR synonym: "organic heteropolycyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33671 ! heteropolycyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38168 name: chloro-1,3,5-triazine namespace: chebi_ontology def: "A member of the class of 1,3,5-triazines that is 1,3,5-triazine substituted by at least one chloro group at unspecified position." [] subset: 3_STAR synonym: "chloro-1,3,5-triazines" RELATED [ChEBI] is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:38170 name: diamino-1,3,5-triazine namespace: chebi_ontology def: "Any member of the class of 1,3,5-triazines that consists of a 1,3,5-triazine skeleton substituted by two amino groups." [] subset: 3_STAR synonym: "diamino-1,3,5-triazines" RELATED [ChEBI] is_a: CHEBI:23666 ! diamine is_a: CHEBI:26588 ! 1,3,5-triazines [Term] id: CHEBI:38174 name: methylthio-1,3,5-triazine namespace: chebi_ontology subset: 3_STAR synonym: "methylthio-1,3,5-triazines" RELATED [ChEBI] is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:86315 ! methyl sulfide [Term] id: CHEBI:38176 name: 1,3,5-triazinylamino nitrile namespace: chebi_ontology def: "Any diamino-1,3,5-triazine in which the amino group is substituted by at least one cyano group." [] subset: 3_STAR synonym: "1,3,5-triazinylamino nitriles" RELATED [ChEBI] is_a: CHEBI:18379 ! nitrile is_a: CHEBI:38170 ! diamino-1,3,5-triazine [Term] id: CHEBI:38177 name: methoxy-1,3,5-triazine namespace: chebi_ontology def: "Any member of the class of 1,3,5-triazines substituted by at least one methoxy group." [] subset: 3_STAR synonym: "methoxy-1,3,5-triazines" RELATED [ChEBI] is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:38179 name: monocyclic heteroarene namespace: chebi_ontology subset: 3_STAR synonym: "monocyclic heteroarenes" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38180 name: polycyclic heteroarene namespace: chebi_ontology subset: 3_STAR synonym: "polycyclic heteroarenes" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38181 name: pyridinemonocarboxylate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of a pyridinemonocarboxylic acid. A 'closed class'." [] subset: 3_STAR synonym: "pyridinemonocarboxylates" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26420 ! pyridinemonocarboxylic acid [Term] id: CHEBI:38184 name: picolinate namespace: chebi_ontology def: "A pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid." [] subset: 3_STAR synonym: "picolinate" EXACT [UniProt] synonym: "pyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:PICOLINATE is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:28747 ! picolinic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SIOXPEMLGUPBBT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.10150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1ccccn1" xsd:string [Term] id: CHEBI:38193 name: phenylpyridine namespace: chebi_ontology subset: 3_STAR synonym: "phenylpyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:38207 name: aminopyridine namespace: chebi_ontology def: "Compounds containing a pyridine skeleton substituted by one or more amine groups." [] subset: 3_STAR synonym: "aminopyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:38210 name: aminonaphthalenesulfonic acid namespace: chebi_ontology def: "A naphthalenesulfonic acid having at least one amino substituent." [] subset: 3_STAR synonym: "aminonaphthalenesulfonic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36336 ! naphthalenesulfonic acid is_a: CHEBI:37793 ! amino sulfonic acid is_a: CHEBI:38034 ! aminonaphthalene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.03031" xsd:string [Term] id: CHEBI:38211 name: potassium bromate namespace: chebi_ontology subset: 3_STAR synonym: "Bromic acid, potassium salt" RELATED [ChemIDplus] synonym: "E924" RELATED [ChEBI] synonym: "potassium bromate" EXACT IUPAC_NAME [IUPAC] synonym: "potassium trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "potassium trioxobromate" RELATED [NIST_Chemistry_WebBook] xref: CAS:7758-01-2 {source="KEGG COMPOUND"} xref: CAS:7758-01-2 {source="ChemIDplus"} xref: Gmelin:15380 {source="Gmelin"} xref: KEGG:C19295 is_a: CHEBI:22923 ! bromate salt is_a: CHEBI:26218 ! potassium salt relationship: has_role CHEBI:64577 ! flour treatment agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrKO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrO3.K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OCATYIAKPYKMPG-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.00050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.86679" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K+].[O-]Br(=O)=O" xsd:string [Term] id: CHEBI:38214 name: monuron namespace: chebi_ontology def: "A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups." [] subset: 3_STAR synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" RELATED [ChemIDplus] synonym: "3-(4-chlorophenyl)-1,1-dimethylurea" EXACT IUPAC_NAME [IUPAC] synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" RELATED [ChemIDplus] synonym: "CMU" RELATED [NIST_Chemistry_WebBook] synonym: "monuron" EXACT [UniProt] synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" RELATED [ChemIDplus] synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" RELATED [IUPAC] xref: Beilstein:2097922 {source="Beilstein"} xref: CAS:150-68-5 {source="KEGG COMPOUND"} xref: CAS:150-68-5 {source="NIST Chemistry WebBook"} xref: CAS:150-68-5 {source="ChemIDplus"} xref: KEGG:C19087 xref: MetaCyc:CPD-23255 xref: Pesticides:monuron {source="Alan Wood's Pesticides"} xref: PPDB:476 xref: Reaxys:2097922 {source="Reaxys"} is_a: CHEBI:157693 ! 3-(3,4-substituted-phenyl)-1,1-dimethylurea is_a: CHEBI:83403 ! monochlorobenzenes 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 "C9H11ClN2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BMLIZLVNXIYGCK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.64900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.05599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)Nc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:38215 name: calcium channel blocker namespace: chebi_ontology def: "One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools." [] subset: 3_STAR synonym: "calcium channel antagonist" RELATED [ChEBI] synonym: "calcium channel antagonists" RELATED [ChEBI] synonym: "calcium channel blockers" RELATED [ChEBI] is_a: CHEBI:38808 ! calcium channel modulator is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:38218 name: isophthalonitrile namespace: chebi_ontology subset: 3_STAR synonym: "1,3-Benzenedicarbonitrile" RELATED [NIST_Chemistry_WebBook] synonym: "1,3-Dicyanobenzene" RELATED [ChemIDplus] synonym: "3-Cyanobenzonitrile" RELATED [ChemIDplus] synonym: "benzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "IPN" RELATED [NIST_Chemistry_WebBook] synonym: "Isophthalodinitrile" RELATED [NIST_Chemistry_WebBook] synonym: "m-Dicyanobenzene" RELATED [ChemIDplus] xref: Beilstein:2038364 {source="Beilstein"} xref: CAS:626-17-5 {source="ChemIDplus"} xref: CAS:626-17-5 {source="NIST Chemistry WebBook"} is_a: CHEBI:18379 ! nitrile relationship: has_functional_parent CHEBI:30802 ! isophthalic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H4N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LAQPNDIUHRHNCV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.13084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.03745" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#Cc1cccc(c1)C#N" xsd:string [Term] id: CHEBI:38222 name: hydrocarbyl anion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:38231 name: phytotoxin namespace: chebi_ontology def: "Any toxin produced by a plant." [] subset: 3_STAR synonym: "phytotoxins" RELATED [ChEBI] is_a: CHEBI:27026 ! toxin is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:38234 name: DNA polymerase inhibitor namespace: chebi_ontology def: "Any inhibitor of a DNA polymerase." [] subset: 3_STAR is_a: CHEBI:76815 ! EC 2.7.7.* (nucleotidyltransferase) inhibitor [Term] id: CHEBI:38260 name: pyrrolidines namespace: chebi_ontology alt_id: CHEBI:26922 alt_id: CHEBI:38191 def: "Any of a class of heterocyclic amines having a saturated five-membered ring." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38261 name: imidazolidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38304 ! diazolidine [Term] id: CHEBI:38275 name: pyrrolidinone namespace: chebi_ontology subset: 3_STAR synonym: "pyrrolidinones" RELATED [ChEBI] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:38290 name: L-ascorbate namespace: chebi_ontology alt_id: CHEBI:13082 alt_id: CHEBI:13861 def: "The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants." [] subset: 3_STAR synonym: "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate" EXACT IUPAC_NAME [IUPAC] synonym: "Ascorbate" RELATED [KEGG_COMPOUND] synonym: "L-Ascorbate" EXACT [KEGG_COMPOUND] synonym: "L-ascorbate" EXACT [UniProt] synonym: "L-ascorbate(1-)" RELATED [ChEBI] synonym: "L-ascorbic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Vitamin C" RELATED [KEGG_COMPOUND] xref: Beilstein:3549814 {source="Beilstein"} xref: CAS:299-36-5 {source="ChemIDplus"} xref: Chemspider:10239162 xref: Gmelin:506552 {source="Gmelin"} xref: KEGG:C00072 xref: MetaCyc:ASCORBATE xref: PMID:18450228 {source="Europe PMC"} xref: PMID:18678913 {source="Europe PMC"} xref: PMID:19162177 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} is_a: CHEBI:176783 ! vitamin C is_a: CHEBI:22651 ! ascorbate relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_base_of CHEBI:29073 ! L-ascorbic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIWBSHSKHKDKBQ-JLAZNSOCSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.11618" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.02481" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" xsd:string [Term] id: CHEBI:38295 name: azabicycloalkane namespace: chebi_ontology subset: 3_STAR synonym: "azabicycloalkanes" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38297 name: thiabicycloalkane namespace: chebi_ontology subset: 3_STAR synonym: "thiabicycloalkanes" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38298 name: benzodioxoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38304 name: diazolidine namespace: chebi_ontology subset: 3_STAR synonym: "diazolidines" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38311 name: cephem namespace: chebi_ontology subset: 3_STAR synonym: "cephems" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38313 name: diazines namespace: chebi_ontology def: "Any organic heterocyclic compound containing a benzene ring in which two of the C-H fragments have been replaced by isolobal nitrogens (the diazine parent structure)." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38314 name: pyrazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38313 ! diazines [Term] id: CHEBI:38315 name: beta-D-arabinoside namespace: chebi_ontology subset: 3_STAR synonym: "beta-D-arabinosides" RELATED [ChEBI] is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:38317 name: EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor namespace: chebi_ontology alt_id: CHEBI:50380 def: "An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27)." [] subset: 3_STAR synonym: "4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) inhibitor" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) inhibitors" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitor" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate dioxygenase inhibitors" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate hydroxylase inhibitor" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate hydroxylase inhibitors" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating, decarboxylating) inhibitor" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating, decarboxylating) inhibitors" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvic acid dioxygenase inhibitor" RELATED [ChEBI] synonym: "4-hydroxyphenylpyruvic acid dioxygenase inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.27 inhibitor" RELATED [ChEBI] synonym: "EC 1.13.11.27 inhibitors" RELATED [ChEBI] synonym: "HPPD inhibitor" RELATED [ChEBI] synonym: "HPPD inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate dioxygenase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate dioxygenase inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate hydroxylase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate hydroxylase inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate oxidase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvate oxidase inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic acid hydroxylase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic acid hydroxylase inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic hydroxylase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic hydroxylase inhibitors" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic oxidase inhibitor" RELATED [ChEBI] synonym: "p-hydroxyphenylpyruvic oxidase inhibitors" RELATED [ChEBI] is_a: CHEBI:76837 ! EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor [Term] id: CHEBI:38321 name: mesotrione namespace: chebi_ontology def: "An aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group." [] subset: 3_STAR synonym: "(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione" RELATED [ChemIDplus] synonym: "2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione" RELATED [ChEBI] synonym: "2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione" RELATED [ChEBI] synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione" RELATED [ChEBI] synonym: "Tenacity" RELATED BRAND_NAME [ChEBI] xref: CAS:104206-82-8 {source="ChemIDplus"} xref: Patent:WO2011016018 xref: Pesticides:mesotrione {source="Alan Wood's Pesticides"} xref: PMID:11455642 {source="Europe PMC"} xref: PMID:20692682 {source="Europe PMC"} xref: PPDB:442 xref: Reaxys:8999656 {source="Reaxys"} xref: Wikipedia:Mesotrione is_a: CHEBI:140323 ! beta-triketone is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:35850 ! sulfone is_a: CHEBI:76224 ! aromatic ketone relationship: has_functional_parent CHEBI:41308 ! benzophenone relationship: has_role CHEBI:138208 ! carotenoid biosynthesis inhibitor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38317 ! EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) 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 "C14H13NO7S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KPUREKXXPHOJQT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "339.32156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "339.04127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:38323 name: cholinergic drug namespace: chebi_ontology def: "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons." [] subset: 3_STAR synonym: "cholinergic agent" RELATED [ChEBI] synonym: "cholinergic drugs" RELATED [ChEBI] synonym: "cholinomimetic" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:38324 name: cholinergic agonist namespace: chebi_ontology def: "Any drug that binds to and activates cholinergic receptors." [] subset: 3_STAR synonym: "acetylcholine agonist" RELATED [ChEBI] synonym: "acetylcholine agonists" RELATED [ChEBI] synonym: "acetylcholine receptor agonist" RELATED [IUPHAR] synonym: "cholinergic agonists" RELATED [ChEBI] synonym: "cholinomimetic" RELATED [ChEBI] synonym: "cholinomimetics" RELATED [ChEBI] is_a: CHEBI:38323 ! cholinergic drug [Term] id: CHEBI:38325 name: muscarinic agonist namespace: chebi_ontology def: "Any drug that binds to and activates a muscarinic cholinergic receptor." [] subset: 3_STAR synonym: "muscarinic acetylcholine receptor agonist" RELATED [ChEBI] synonym: "muscarinic agonists" RELATED [ChEBI] synonym: "muscarinic cholinergic agonist" RELATED [ChEBI] synonym: "muscarinic cholinergic agonists" RELATED [ChEBI] is_a: CHEBI:38324 ! cholinergic agonist [Term] id: CHEBI:38329 name: oxazolidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38335 name: dithiolane namespace: chebi_ontology alt_id: CHEBI:38078 alt_id: CHEBI:38334 subset: 3_STAR synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:39192 ! dithiolanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.99109" xsd:string [Term] id: CHEBI:38337 name: pyrimidone namespace: chebi_ontology def: "A pyrimidine carrying one or more oxo substituents." [] subset: 3_STAR synonym: "pyrimidones" RELATED [ChEBI] is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:38338 name: aminopyrimidine namespace: chebi_ontology def: "A member of the class of pyrimidines that is pyrimidine substituted by at least one amino group and its derivatives." [] subset: 3_STAR synonym: "aminopyrimidines" RELATED [ChEBI] is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:39447 ! pyrimidines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38340 name: hydroxypyrimidine namespace: chebi_ontology subset: 3_STAR synonym: "hydroxypyrimidines" RELATED [ChEBI] is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:74818 ! heteroaryl hydroxy compound [Term] id: CHEBI:38355 name: hex-4-enoic acid namespace: chebi_ontology def: "A hexenoic acid with the double bond at position 4." [] subset: 3_STAR synonym: "4-hexenoic acid" RELATED [LIPID_MAPS] synonym: "4-hexenoic acids" RELATED [ChEBI] synonym: "gamma-hexenoic acid" RELATED [LIPID_MAPS] synonym: "gamma-hexenoic acids" RELATED [ChEBI] synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hex-4-enoic acids" RELATED [ChEBI] xref: Beilstein:1720995 {source="Beilstein"} xref: LIPID_MAPS_instance:LMFA01030010 {source="LIPID MAPS"} is_a: CHEBI:24580 ! hexenoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIDHFQDUBOVBKZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.14240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C)=CCCC(O)=O" xsd:string [Term] id: CHEBI:38363 name: hept-6-enoic acid namespace: chebi_ontology def: "A heptenoic acid with the double bond at position 6." [] subset: 3_STAR synonym: "6-heptenoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "6-heptenoic acids" RELATED [ChEBI] synonym: "epsilon-heptenoic acid" RELATED [LIPID_MAPS] synonym: "epsilon-heptenoic acids" RELATED [ChEBI] synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hept-6-enoic acids" RELATED [ChEBI] xref: CAS:1119-60-4 {source="ChemIDplus"} xref: CAS:1119-60-4 {source="NIST Chemistry WebBook"} xref: LIPID_MAPS_instance:LMFA01030016 {source="LIPID MAPS"} is_a: CHEBI:36151 ! heptenoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWNJOXUVHRXHSD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.16898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCCC=C" xsd:string [Term] id: CHEBI:38397 name: perfluorononanoic acid namespace: chebi_ontology def: "A fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines." [] subset: 3_STAR synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Heptadecafluornonansaeure" RELATED [ChEBI] synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Heptadekafluornonansaeure" RELATED [ChEBI] synonym: "Perfluornonansaeure" RELATED [ChEBI] synonym: "perfluoro-n-nonanoic acid" RELATED [ChemIDplus] synonym: "perfluorononan-1-oic acid" RELATED [ChemIDplus] synonym: "perfluorononanoic acid" EXACT [NIST_Chemistry_WebBook] synonym: "PFNA" RELATED [ChEBI] xref: Beilstein:1897287 {source="Beilstein"} xref: CAS:375-95-1 {source="ChemIDplus"} xref: CAS:375-95-1 {source="NIST Chemistry WebBook"} xref: Gmelin:317302 {source="Gmelin"} xref: PMID:17093205 {source="Europe PMC"} xref: PMID:23601780 {source="Europe PMC"} xref: PMID:24246240 {source="Europe PMC"} xref: PMID:24295853 {source="Europe PMC"} xref: Reaxys:1897287 {source="Reaxys"} xref: Wikipedia:Perfluorononanoic_acid is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:29019 ! nonanoic acid relationship: has_role CHEBI:35195 ! surfactant relationship: has_role CHEBI:35703 ! xenobiotic 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 "C9HF17O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UZUFPBIDKMEQEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "464.07590" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "463.97051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:38418 name: 1,3-thiazoles namespace: chebi_ontology alt_id: CHEBI:26949 alt_id: CHEBI:38417 subset: 3_STAR synonym: "1,3-thiazoles" EXACT [ChEBI] is_a: CHEBI:48901 ! thiazoles property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38419 name: saturated organic heterobicyclic parent namespace: chebi_ontology subset: 3_STAR synonym: "saturated organic heterobicyclic parents" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:36388 ! saturated organic heterocyclic parent [Term] id: CHEBI:38443 name: 1-benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "1-benzopyrans" RELATED [ChEBI] is_a: CHEBI:22727 ! benzopyran property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38445 name: chromenone namespace: chebi_ontology subset: 3_STAR synonym: "chromenones" RELATED [ChEBI] is_a: CHEBI:23232 ! chromenes [Term] id: CHEBI:38449 name: methoxyfenozide namespace: chebi_ontology def: "A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by 3-methoxy-2-methylbenzoyl, 3,5-dimethylbenzoyl, and tert-butyl groups respectively." [] subset: 3_STAR synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus] synonym: "methoxyfenozide" EXACT [ChemIDplus] synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" RELATED [ChemIDplus] synonym: "N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT IUPAC_NAME [IUPAC] synonym: "N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide" RELATED [ChemIDplus] xref: Beilstein:8435860 {source="Beilstein"} xref: CAS:161050-58-4 {source="ChemIDplus"} xref: CAS:161050-58-4 {source="KEGG COMPOUND"} xref: KEGG:C18525 xref: Pesticides:methoxyfenozide {source="Alan Wood's Pesticides"} xref: PPDB:461 xref: Reaxys:8435860 {source="Reaxys"} is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38457 ! N'-benzoyl-N-(tert-butyl)benzohydrazide relationship: has_role CHEBI:24852 ! insecticide 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 "C22H28N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QCAWEPFNJXQPAN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.46940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.20999" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" xsd:string [Term] id: CHEBI:38452 name: tebufenozide namespace: chebi_ontology def: "A carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars." [] subset: 3_STAR synonym: "3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide" RELATED [ChemIDplus] synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" RELATED [ChemIDplus] synonym: "N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide" EXACT IUPAC_NAME [IUPAC] synonym: "tebufenozide" EXACT [ChemIDplus] xref: Beilstein:7822297 {source="Beilstein"} xref: CAS:112410-23-8 {source="KEGG COMPOUND"} xref: CAS:112410-23-8 {source="ChemIDplus"} xref: KEGG:C18526 xref: Patent:CN103553255 xref: Patent:CN103766364 xref: Pesticides:tebufenozide {source="Alan Wood's Pesticides"} xref: PMID:14745824 {source="Europe PMC"} xref: PMID:15759403 {source="Europe PMC"} xref: PMID:22730139 {source="Europe PMC"} xref: PMID:24121094 {source="Europe PMC"} xref: PPDB:611 xref: Reaxys:7822297 {source="Reaxys"} xref: Wikipedia:Tebufenozide is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38457 ! N'-benzoyl-N-(tert-butyl)benzohydrazide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38456 ! ecdysone agonist 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 "C22H28N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYPNKSZPJQQLRK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "352.47000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "352.21508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C" xsd:string [Term] id: CHEBI:38453 name: 1,2-dibenzoylhydrazine namespace: chebi_ontology subset: 3_STAR synonym: "1,2-dibenzoylhydrazine" EXACT [NIST_Chemistry_WebBook] synonym: "benzoic acid, 2-benzoylhydrazide" RELATED [ChemIDplus] synonym: "C6H5-CO-NH-NH-CO-C6H5" RELATED [IUPAC] synonym: "dibenzoylhydrazine" RELATED [ChemIDplus] synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-dibenzoylhydrazine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:523810 {source="Beilstein"} xref: CAS:787-84-8 {source="ChemIDplus"} xref: CAS:787-84-8 {source="NIST Chemistry WebBook"} xref: Gmelin:281733 {source="Gmelin"} is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:38454 ! benzohydrazide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRRIYLZJLGTQJX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.25736" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(NNC(=O)c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:38454 name: benzohydrazide namespace: chebi_ontology subset: 3_STAR synonym: "benzhydrazide" RELATED [NIST_Chemistry_WebBook] synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC] synonym: "benzoic acid, hydrazide" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic hydrazide" RELATED [NIST_Chemistry_WebBook] synonym: "benzoylhydrazine" RELATED [ChemIDplus] synonym: "C6H5-CO-NH-NH2" RELATED [IUPAC] xref: Beilstein:471797 {source="Beilstein"} xref: CAS:613-94-5 {source="ChemIDplus"} xref: CAS:613-94-5 {source="NIST Chemistry WebBook"} xref: Gmelin:68991 {source="Gmelin"} is_a: CHEBI:35363 ! carbohydrazide relationship: has_functional_parent CHEBI:30746 ! benzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WARCRYXKINZHGQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.15130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.06366" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NNC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:38455 name: bisacylhydrazine insecticide namespace: chebi_ontology subset: 3_STAR synonym: "bisacylhydrazine insecticides" RELATED [ChEBI] synonym: "diacylhydrazine insecticides" RELATED [ChEBI] is_a: CHEBI:35363 ! carbohydrazide relationship: has_role CHEBI:38456 ! ecdysone agonist [Term] id: CHEBI:38456 name: ecdysone agonist namespace: chebi_ontology subset: 3_STAR synonym: "ecdysone agonists" RELATED [ChEBI] synonym: "ecdysone mimetic" RELATED [ChEBI] is_a: CHEBI:24851 ! insect growth regulator [Term] id: CHEBI:38457 name: N'-benzoyl-N-(tert-butyl)benzohydrazide namespace: chebi_ontology subset: 3_STAR synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" RELATED [ChemIDplus] synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC] synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" RELATED [IUPAC] synonym: "RH 5849" RELATED [ChemIDplus] xref: Beilstein:4257030 {source="Beilstein"} xref: CAS:112225-87-3 {source="ChemIDplus"} is_a: CHEBI:38455 ! bisacylhydrazine insecticide relationship: has_functional_parent CHEBI:38453 ! 1,2-dibenzoylhydrazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H20N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NISLLQUWIJASOV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.36368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.15248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1" xsd:string [Term] id: CHEBI:38459 name: oxindoles namespace: chebi_ontology def: "Any member of the class of indolones whose structure is based on an oxindole (2-indolone) skeleton." [] subset: 3_STAR is_a: CHEBI:24829 ! indolones is_a: CHEBI:74222 ! gamma-lactam [Term] id: CHEBI:38461 name: carbamate insecticide namespace: chebi_ontology def: "Derivatives of carbamic acid with insecticidal properties of general formula ROC(=O)NR(1)R(2), where ROH is an alcohol, oxime, or phenol and R(1) is hydrogen or methyl. Like organophosphate insecticides, they are cholinesterase inhibitors, but carbamate insecticides differ in action from the organophosphates in that the inhibitory effect on cholinesterase is generally brief." [] subset: 3_STAR synonym: "carbamate insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide is_a: CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor [Term] id: CHEBI:38462 name: EC 3.1.1.7 (acetylcholinesterase) inhibitor namespace: chebi_ontology def: "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid." [] subset: 3_STAR synonym: "AcCholE inhibitor" RELATED [ChEBI] synonym: "AcCholE inhibitors" RELATED [ChEBI] synonym: "acetyl.beta-methylcholinesterase inhibitor" RELATED [ChEBI] synonym: "acetyl.beta-methylcholinesterase inhibitors" RELATED [ChEBI] synonym: "acetylcholine acetylhydrolase inhibitor" RELATED [ChEBI] synonym: "acetylcholine acetylhydrolase inhibitors" RELATED [ChEBI] synonym: "acetylcholine esterase inhibitor" RELATED [ChEBI] synonym: "acetylcholine hydrolase inhibitor" RELATED [ChEBI] synonym: "acetylcholine hydrolase inhibitors" RELATED [ChEBI] synonym: "acetylcholinesterase (EC 3.1.1.7) inhibitor" RELATED [ChEBI] synonym: "acetylcholinesterase (EC 3.1.1.7) inhibitors" RELATED [ChEBI] synonym: "acetylcholinesterase inhibitor" RELATED [ChEBI] synonym: "acetylcholinesterase inhibitors" RELATED [ChEBI] synonym: "acetylthiocholinesterase inhibitor" RELATED [ChEBI] synonym: "acetylthiocholinesterase inhibitors" RELATED [ChEBI] synonym: "AChEI" RELATED [ChEBI] synonym: "choline esterase I inhibitor" RELATED [ChEBI] synonym: "choline esterase I inhibitors" RELATED [ChEBI] synonym: "cholinesterase inhibitor" RELATED [ChEBI] synonym: "cholinesterase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.7 (acetylcholinesterase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.7 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.1.7 inhibitors" RELATED [ChEBI] synonym: "true cholinesterase inhibitor" RELATED [ChEBI] synonym: "true cholinesterase inhibitors" RELATED [ChEBI] xref: Wikipedia:Acetylcholinesterase_inhibitor is_a: CHEBI:76773 ! EC 3.1.1.* (carboxylic ester hydrolase) inhibitor [Term] id: CHEBI:38467 name: indolyl alcohol namespace: chebi_ontology subset: 3_STAR synonym: "indolyl alcohols" RELATED [ChEBI] is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38468 name: indol-3-yl carboxylic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "indol-3-yl carboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:38472 name: acetonitrile namespace: chebi_ontology alt_id: CHEBI:22185 alt_id: CHEBI:30972 alt_id: CHEBI:41432 def: "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group." [] subset: 3_STAR synonym: "ACETONITRILE" EXACT [PDBeChem] synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "CH3-C#N" RELATED [IUPAC] synonym: "cyanomethane" RELATED [NIST_Chemistry_WebBook] synonym: "ethanenitrile" RELATED [NIST_Chemistry_WebBook] synonym: "MeCN" RELATED [IUPAC] synonym: "methyl cyanide" RELATED [IUPAC] synonym: "NCMe" RELATED [ChEBI] xref: Beilstein:741857 {source="Beilstein"} xref: CAS:75-05-8 {source="ChemIDplus"} xref: CAS:75-05-8 {source="NIST Chemistry WebBook"} xref: Gmelin:895 {source="Gmelin"} xref: PDBeChem:CCN xref: PMID:17347819 {source="Europe PMC"} xref: PMID:19100763 {source="Europe PMC"} xref: PMID:20370615 {source="Europe PMC"} xref: PMID:985423 {source="Europe PMC"} xref: PPDB:1349 xref: Reaxys:741857 {source="Reaxys"} xref: Wikipedia:Acetonitrile is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:80291 ! aliphatic nitrile relationship: has_role CHEBI:48358 ! polar aprotic solvent 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 "C2H3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3N/c1-2-3/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WEVYAHXRMPXWCK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "41.05196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC#N" xsd:string [Term] id: CHEBI:38481 name: alkaloid ester namespace: chebi_ontology subset: 3_STAR synonym: "alkaloid esters" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:38482 name: indole alkaloid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "indole alkaloid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38494 name: benzoylurea insecticide namespace: chebi_ontology subset: 3_STAR synonym: "benzoylurea insecticides" RELATED [ChEBI] is_a: CHEBI:134043 ! phenylureas is_a: CHEBI:74266 ! N-acylurea relationship: has_functional_parent CHEBI:39416 ! N-benzoylurea relationship: has_role CHEBI:39379 ! lepidopteran inhibitor of chitin biosynthesis [Term] id: CHEBI:38495 name: aluminium phosphide namespace: chebi_ontology subset: 3_STAR synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC] synonym: "aluminum monophosphide" RELATED [NIST_Chemistry_WebBook] synonym: "aluminum phosphide" RELATED [ChemIDplus] xref: CAS:20859-73-8 {source="ChemIDplus"} xref: CAS:20859-73-8 {source="NIST Chemistry WebBook"} xref: Gmelin:37808 {source="Gmelin"} is_a: CHEBI:35510 ! aluminium salt relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AlP" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al.P/q+3;-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGCGUUGEUBFBPP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.95530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.95530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Al+3].[P-3]" xsd:string [Term] id: CHEBI:38496 name: electron-transport chain inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:38497 name: respiratory-chain inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38496 ! electron-transport chain inhibitor [Term] id: CHEBI:38498 name: mitochondrial NADH:ubiquinone reductase inhibitor namespace: chebi_ontology subset: 3_STAR synonym: "mitochondrial complex I inhibitor" RELATED [ChEBI] synonym: "mitochondrial complex I inhibitors" RELATED [ChEBI] synonym: "mitochondrial NADH dehydrogenase inhibitor" RELATED [ChEBI] is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:38503 ! EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor [Term] id: CHEBI:38499 name: mitochondrial cytochrome-bc1 complex inhibitor namespace: chebi_ontology subset: 3_STAR synonym: "mitochondrial complex III inhibitor" RELATED [ChEBI] synonym: "mitochondrial complex III inhibitors" RELATED [ChEBI] is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:38502 ! cytochrome-bc1 complex inhibitor [Term] id: CHEBI:38500 name: EC 1.9.3.1 (cytochrome c oxidase) inhibitor namespace: chebi_ontology alt_id: CHEBI:38501 alt_id: CHEBI:62966 def: "An EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor that interferes with the action of cytochrome c oxidase (EC 1.9.3.1)." [] subset: 3_STAR synonym: "CcO inhibitor" RELATED [ChEBI] synonym: "complex IV (mitochondrial electron transport) inhibitor" RELATED [ChEBI] synonym: "complex IV (mitochondrial electron transport) inhibitors" RELATED [ChEBI] synonym: "cytochrome a3 inhibitor" RELATED [ChEBI] synonym: "cytochrome a3 inhibitors" RELATED [ChEBI] synonym: "cytochrome aa3 inhibitor" RELATED [ChEBI] synonym: "cytochrome aa3 inhibitors" RELATED [ChEBI] synonym: "cytochrome c oxidase (EC 1.9.3.1) inhibitor" RELATED [ChEBI] synonym: "cytochrome c oxidase (EC 1.9.3.1) inhibitors" RELATED [ChEBI] synonym: "cytochrome c oxidase inhibitor" RELATED [ChEBI] synonym: "cytochrome c oxidase inhibitors" RELATED [ChEBI] synonym: "cytochrome oxidase inhibitor" RELATED [ChEBI] synonym: "cytochrome oxidase inhibitors" RELATED [ChEBI] synonym: "cytochrome-c oxidase inhibitor" RELATED [ChEBI] synonym: "cytochrome-c oxidase inhibitors" RELATED [ChEBI] synonym: "EC 1.9.3.1 (cytochrome c oxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.9.3.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.9.3.1 inhibitors" RELATED [ChEBI] synonym: "ferrocytochrome c oxidase inhibitor" RELATED [ChEBI] synonym: "ferrocytochrome c oxidase inhibitors" RELATED [ChEBI] synonym: "ferrocytochrome-c:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "ferrocytochrome-c:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "indophenol oxidase inhibitor" RELATED [ChEBI] synonym: "indophenol oxidase inhibitors" RELATED [ChEBI] synonym: "indophenolase inhibitor" RELATED [ChEBI] synonym: "indophenolase inhibitors" RELATED [ChEBI] synonym: "mitochondrial complex IV inhibitor" RELATED [ChEBI] synonym: "mitochondrial complex IV inhibitors" RELATED [ChEBI] synonym: "mitochondrial cytochrome-c oxidase inhibitors" RELATED [ChEBI] synonym: "NADH cytochrome c oxidase inhibitor" RELATED [ChEBI] synonym: "NADH cytochrome c oxidase inhibitors" RELATED [ChEBI] synonym: "Warburg's respiratory enzyme inhibitor" RELATED [ChEBI] synonym: "Warburg's respiratory enzyme inhibitors" RELATED [ChEBI] xref: PMID:12969439 {source="Europe PMC"} xref: Wikipedia:Cytochrome_c_oxidase is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:76870 ! EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor [Term] id: CHEBI:38502 name: cytochrome-bc1 complex inhibitor namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:38503 name: EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor namespace: chebi_ontology def: "A respiratory-chain inhibitor that interferes with the action of the the enzyme NADH:ubiquinone reductase (H(+)-translocating), EC 1.6.5.3." [] subset: 3_STAR synonym: "coenzyme Q reductase" RELATED [ChEBI] synonym: "complex 1 dehydrogenase inhibitor" RELATED [ChEBI] synonym: "complex I (electron transport chain) inhibitors" RELATED [ChEBI] synonym: "complex I (mitochondrial electron transport) inhibitors" RELATED [ChEBI] synonym: "complex I (NADH:Q1 oxidoreductase) inhibitors" RELATED [ChEBI] synonym: "dihydronicotinamide adenine dinucleotide-coenzyme Q reductase inhibitor" RELATED [ChEBI] synonym: "DPNH-coenzyme Q reductase inhibitor" RELATED [ChEBI] synonym: "DPNH-ubiquinone reductase inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.3 (NADH:ubiquinone reductase (H(+)-translocating)) inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.3 (NADH:ubiquinone reductase (H(+)-translocating)) inhibitors" RELATED [ChEBI] synonym: "EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitors" RELATED [ChEBI] synonym: "EC 1.6.5.3 inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.3 inhibitors" RELATED [ChEBI] synonym: "electron transfer complex I inhibitor" RELATED [ChEBI] synonym: "electron transfer complex I inhibitors" RELATED [ChEBI] synonym: "mitochondrial electron transport complex 1 inhibitor" RELATED [ChEBI] synonym: "mitochondrial electron transport complex I inhibitor" RELATED [ChEBI] synonym: "mitochondrial electron transport complex I inhibitors" RELATED [ChEBI] synonym: "NADH coenzyme Q1 reductase inhibitor" RELATED [ChEBI] synonym: "NADH coenzyme Q1 reductase inhibitors" RELATED [ChEBI] synonym: "NADH dehydrogenase (ubiquinone) inhibitor" RELATED [ChEBI] synonym: "NADH dehydrogenase (ubiquinone) inhibitors" RELATED [ChEBI] synonym: "NADH-coenzyme Q oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NADH-coenzyme Q reductase inhibitor" RELATED [ChEBI] synonym: "NADH-coenzyme Q reductase inhibitors" RELATED [ChEBI] synonym: "NADH-CoQ oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NADH-CoQ oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NADH-CoQ reductase inhibitor" RELATED [ChEBI] synonym: "NADH-CoQ reductase inhibitors" RELATED [ChEBI] synonym: "NADH-Q6 oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NADH-ubiquinone oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NADH-ubiquinone oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NADH-ubiquinone reductase inhibitor" RELATED [ChEBI] synonym: "NADH-ubiquinone reductase inhibitors" RELATED [ChEBI] synonym: "NADH-ubiquinone-1 reductase inhibitor" RELATED [ChEBI] synonym: "NADH-ubiquinone-1 reductase inhibitors" RELATED [ChEBI] synonym: "NADH2 dehydrogenase (ubiquinone) inhibitor" RELATED [ChEBI] synonym: "NADH:ubiquinone oxidoreductase complex inhibitor" RELATED [ChEBI] synonym: "NADH:ubiquinone oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NADH:ubiquinone oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NADH:ubiquinone reductase (H(+)-translocating) inhibitor" RELATED [ChEBI] synonym: "NADH:ubiquinone reductase (H(+)-translocating) inhibitors" RELATED [ChEBI] synonym: "NADH:ubiquinone reductase (H+-translocating) inhibitor" RELATED [ChEBI] synonym: "NADH:ubiquinone reductase inhibitor" RELATED [ChEBI] synonym: "reduced nicotinamide adenine dinucleotide-coenzyme Q reductase inhibitor" RELATED [ChEBI] synonym: "reduced nicotinamide adenine dinucleotide-coenzyme Q reductase inhibitors" RELATED [ChEBI] synonym: "type 1 dehydrogenase inhibitor" RELATED [ChEBI] synonym: "type 1 dehydrogenase inhibitors" RELATED [ChEBI] synonym: "ubiquinone reductase inhibitor" RELATED [ChEBI] synonym: "ubiquinone reductase inhibitors" RELATED [ChEBI] xref: Wikipedia:NADH_dehydrogenase_(ubiquinone) is_a: CHEBI:38497 ! respiratory-chain inhibitor is_a: CHEBI:76866 ! EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor [Term] id: CHEBI:38508 name: methiocarb namespace: chebi_ontology def: "A carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid." [] subset: 3_STAR synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" RELATED [ChemIDplus] synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" RELATED [ChemIDplus] synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" RELATED [ChemIDplus] synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" RELATED [ChemIDplus] synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" RELATED [ChemIDplus] synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" RELATED [ChemIDplus] synonym: "4-Methylthio-3,5-xylyl methylcarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "mesurol" RELATED [ChEBI] xref: Beilstein:1881431 {source="Beilstein"} xref: CAS:2032-65-7 {source="NIST Chemistry WebBook"} xref: CAS:2032-65-7 {source="ChemIDplus"} xref: CAS:2032-65-7 {source="KEGG COMPOUND"} xref: KEGG:C18651 xref: Pesticides:methiocarb {source="Alan Wood's Pesticides"} xref: PMID:19270930 {source="Europe PMC"} xref: PMID:22623520 {source="Europe PMC"} xref: PMID:24380738 {source="Europe PMC"} xref: PMID:9197969 {source="Europe PMC"} xref: PPDB:457 xref: Reaxys:1881431 {source="Reaxys"} xref: Wikipedia:Methiocarb is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35683 ! aryl sulfide relationship: has_functional_parent CHEBI:38509 ! 3,5-dimethyl-4-(methylsulfanyl)phenol relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:33904 ! molluscicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C11H15NO2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YFBPRJGDJKVWAH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "225.30834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "225.08235" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cc(C)c(SC)c(C)c1" xsd:string [Term] id: CHEBI:38509 name: 3,5-dimethyl-4-(methylsulfanyl)phenol namespace: chebi_ontology subset: 3_STAR synonym: "3,5-dimethyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-Dimethyl-4-(methylthio)phenol" RELATED [ChemIDplus] synonym: "4-(Methylthio)-3,5-dimethylphenol" RELATED [ChemIDplus] synonym: "4-(Methylthio)-3,5-xylenol" RELATED [ChemIDplus] synonym: "4-Methylthio-3,5-xylenol" RELATED [ChemIDplus] xref: CAS:7379-51-3 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JGFZITGNFAVSKU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.25698" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.06089" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1c(C)cc(O)cc1C" xsd:string [Term] id: CHEBI:38514 name: quinoline alkaloid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "quinoline alkaloid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38515 name: isoquinoline alkaloid fundamental parent namespace: chebi_ontology subset: 3_STAR synonym: "isoquinoline alkaloid fundamental parents" RELATED [ChEBI] is_a: CHEBI:35506 ! alkaloid fundamental parent [Term] id: CHEBI:38530 name: quinazolines namespace: chebi_ontology def: "Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38532 name: hydrazone namespace: chebi_ontology def: "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues)." [] subset: 3_STAR synonym: "hydrazones" EXACT IUPAC_NAME [IUPAC] synonym: "hydrazones" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:38534 name: 1-(methylsulfanyl)acetaldoxime namespace: chebi_ontology subset: 3_STAR synonym: "1-(Methylthio)acetaldehyde oxime" RELATED [ChemIDplus] synonym: "1-(Methylthio)acetaldoxime" RELATED [ChemIDplus] synonym: "Methomyl oxime" RELATED [ChemIDplus] synonym: "Methyl N-hydroxyacetimidothioate" RELATED [ChemIDplus] synonym: "Methyl N-hydroxyethanimidothioate" RELATED [ChemIDplus] synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl thioacetohydroxamate" RELATED [ChemIDplus] xref: Beilstein:1901214 {source="Beilstein"} xref: CAS:13749-94-5 {source="ChemIDplus"} is_a: CHEBI:86315 ! methyl sulfide relationship: has_functional_parent CHEBI:51280 ! S-methyl thioacetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TYEVWCPZVQACAE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.15982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.02484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSC(C)=NO" xsd:string [Term] id: CHEBI:38544 name: dimethylcarbamic acid namespace: chebi_ontology def: "An amino acid consisting of carbamic acid having two methyl substituents both attached to the nitrogen." [] subset: 3_STAR synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N,N-dimethylcarbamic acid" RELATED [ChEBI] xref: Beilstein:1920740 {source="Beilstein"} xref: CAS:7260-94-8 {source="ChemIDplus"} xref: Reaxys:1920740 {source="Reaxys"} is_a: CHEBI:33709 ! amino acid relationship: has_functional_parent CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DWLVWMUCHSLGSU-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 "CN(C)C(O)=O" xsd:string [Term] id: CHEBI:38545 name: rosuvastatin namespace: chebi_ontology def: "A dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer)." [] subset: 3_STAR synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" RELATED [ChemIDplus] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid" RELATED [IUPAC] synonym: "rosuvastatin" RELATED INN [KEGG_DRUG] xref: Beilstein:9670765 {source="Beilstein"} xref: CAS:287714-41-4 {source="ChemIDplus"} xref: Drug_Central:2406 {source="DrugCentral"} xref: DrugBank:DB01098 xref: HMDB:HMDB0015230 xref: KEGG:D08492 xref: Patent:US2013035316 xref: PMID:17970755 {source="Europe PMC"} xref: PMID:18509206 {source="Europe PMC"} xref: PMID:19724024 {source="Europe PMC"} xref: PMID:19956889 {source="Europe PMC"} xref: PMID:23806820 {source="Europe PMC"} xref: PMID:23881596 {source="Europe PMC"} xref: PMID:23944632 {source="Europe PMC"} xref: PMID:24072337 {source="Europe PMC"} xref: PMID:24076283 {source="Europe PMC"} xref: PMID:24076297 {source="Europe PMC"} xref: PMID:24156555 {source="Europe PMC"} xref: PMID:24163149 {source="Europe PMC"} xref: PMID:24230979 {source="Europe PMC"} xref: PMID:24253250 {source="Europe PMC"} xref: PMID:24259612 {source="Europe PMC"} xref: PMID:24304551 {source="Europe PMC"} xref: PMID:24333476 {source="Europe PMC"} xref: PMID:24353409 {source="Europe PMC"} xref: PMID:24410968 {source="Europe PMC"} xref: PMID:24417785 {source="Europe PMC"} xref: PMID:24434545 {source="Europe PMC"} xref: PMID:24440231 {source="Europe PMC"} xref: PMID:24440960 {source="Europe PMC"} xref: PMID:24444439 {source="Europe PMC"} xref: PMID:24452083 {source="Europe PMC"} xref: PMID:24456217 {source="Europe PMC"} xref: PMID:24467235 {source="Europe PMC"} xref: Reaxys:9670765 {source="Reaxys"} xref: Wikipedia:Rosuvastatin is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:83575 ! monofluorobenzenes is_a: CHEBI:87635 ! statin (synthetic) relationship: has_functional_parent CHEBI:38363 ! hept-6-enoic acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:49205 ! CETP inhibitor relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:77307 ! cardioprotective agent relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:77313 ! rosuvastatin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H28FN3O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPRHUIZQVSMCRT-VEUZHWNKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "481.53800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "481.16828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O" xsd:string [Term] id: CHEBI:38547 name: 2-isopropoxyphenol namespace: chebi_ontology subset: 3_STAR synonym: "2-(1-methylethoxy)phenol" RELATED [IUPAC] synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "2-isopropoxyphenol" EXACT [UniProt] synonym: "o-Isopropoxyphenol" RELATED [ChemIDplus] xref: Beilstein:1937063 {source="Beilstein"} xref: CAS:4812-20-8 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:35618 ! aromatic ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNCUUYCDKVNVJH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.19038" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)Oc1ccccc1O" xsd:string [Term] id: CHEBI:38548 name: thiodicarb namespace: chebi_ontology subset: 3_STAR synonym: "Bismethomyl thioether" RELATED [ChemIDplus] synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" RELATED [ChemIDplus] xref: Beilstein:2015026 {source="Beilstein"} xref: CAS:59669-26-0 {source="ChemIDplus"} xref: CAS:59669-26-0 {source="KEGG COMPOUND"} xref: KEGG:C18423 is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:6835 ! methomyl relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33904 ! molluscicide relationship: has_role CHEBI:38461 ! carbamate insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18N4O4S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAKXBZPQTXCKRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.41932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.01772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" xsd:string [Term] id: CHEBI:38560 name: simple protein namespace: chebi_ontology subset: 3_STAR synonym: "simple proteins" RELATED [ChEBI] is_a: CHEBI:36080 ! protein is_a: PR:000000001 ! protein [Term] id: CHEBI:38570 name: 2,3,5-trimethylphenol namespace: chebi_ontology subset: 3_STAR synonym: "1-Hydroxy-2,3,5-trimethylbenzene" RELATED [ChemIDplus] synonym: "2,3,5-trimethylphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Isopseudocumenol" RELATED [ChemIDplus] xref: Beilstein:2042210 {source="Beilstein"} xref: CAS:697-82-5 {source="NIST Chemistry WebBook"} xref: CAS:697-82-5 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:34039 ! 1,2,4-trimethylbenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGRAOKJKVGDSFR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.19098" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.08882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(C)c(C)c(O)c1" xsd:string [Term] id: CHEBI:38582 name: difluorobenzene namespace: chebi_ontology def: "Any member of the class of fluorobenzenes containing a mono- or poly-substituted benzene ring carrying two fluorine atoms." [] subset: 3_STAR synonym: "Difluorbenzol" RELATED [ChEBI] synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "difluorobenzenes" RELATED [ChEBI] is_a: CHEBI:35496 ! fluorobenzenes [Term] id: CHEBI:38584 name: 1,3-difluorobenzene namespace: chebi_ontology def: "A difluorobenzene carrying fluoro groups at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Difluorbenzol" RELATED [ChEBI] synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "m-difluorobenzene" RELATED [ChemIDplus] synonym: "meta-difluorobenzene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1904537 {source="Beilstein"} xref: CAS:372-18-9 {source="ChemIDplus"} xref: CAS:372-18-9 {source="NIST Chemistry WebBook"} xref: Gmelin:200891 {source="Gmelin"} xref: Patent:CN101607874 xref: Patent:CN1634895 xref: Patent:CN1765887 xref: PMID:15535712 {source="Europe PMC"} xref: PMID:22707282 {source="Europe PMC"} xref: Reaxys:1904537 {source="Reaxys"} is_a: CHEBI:38582 ! difluorobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4F2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UEMGWPRHOOEKTA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.09277" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.02811" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Fc1cccc(F)c1" xsd:string [Term] id: CHEBI:38586 name: 1,2,3-benzotriazine namespace: chebi_ontology subset: 3_STAR synonym: "1,2,3-benzotriazine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:606374 {source="Beilstein"} is_a: CHEBI:39097 ! benzotriazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OWQPOVKKUWUEKE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.13482" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.04835" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2nnncc2c1" xsd:string [Term] id: CHEBI:38595 name: 3H-pyrazole namespace: chebi_ontology subset: 3_STAR synonym: "3H-Pyrazol" RELATED [ChEBI] synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:506329 {source="Beilstein"} is_a: CHEBI:14973 ! pyrazole relationship: is_tautomer_of CHEBI:17241 ! 1H-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/h1-2H,3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DEEPVUMBLJVOEL-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 "C1C=CN=N1" xsd:string [Term] id: CHEBI:38596 name: pyrazolide namespace: chebi_ontology def: "An organic anion with formula C3H3N2 resulting from the removal of a proton from 1H, 3H, or 4H-pyrazole." [] subset: 3_STAR synonym: "pyrazolide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:14973 ! pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.069" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.02962" xsd:string [Term] id: CHEBI:38597 name: triazole namespace: chebi_ontology subset: 3_STAR synonym: "triazole" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35555 ! mancude organic heteromonocyclic parent is_a: CHEBI:35727 ! triazoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.065" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.03270" xsd:string [Term] id: CHEBI:38599 name: 4H-pyrazole namespace: chebi_ontology subset: 3_STAR synonym: "4H-Pyrazol" RELATED [ChEBI] synonym: "4H-pyrazole" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5860011 {source="Beilstein"} xref: Gmelin:2355958 {source="Gmelin"} is_a: CHEBI:14973 ! pyrazole relationship: is_conjugate_acid_of CHEBI:38600 ! 4H-pyrazol-4-ide relationship: is_tautomer_of CHEBI:17241 ! 1H-pyrazole relationship: is_tautomer_of CHEBI:38595 ! 3H-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/h2-3H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NILYRCYRBPDITI-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 "C1C=NN=C1" xsd:string [Term] id: CHEBI:38600 name: 4H-pyrazol-4-ide namespace: chebi_ontology subset: 3_STAR synonym: "4H-pyrazol-4-ide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5493743 {source="Beilstein"} is_a: CHEBI:38596 ! pyrazolide relationship: is_conjugate_base_of CHEBI:38599 ! 4H-pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H3N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LBLQPCAYBXWESC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.06940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.03017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1[cH-]cnn1" xsd:string [Term] id: CHEBI:38605 name: phenethylamine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "phenethylamine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid [Term] id: CHEBI:38623 name: EC 1.4.3.4 (monoamine oxidase) inhibitor namespace: chebi_ontology def: "An EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of monoamine oxidase (EC 1.4.3.4)." [] subset: 3_STAR synonym: "adrenalin oxidase inhibitor" RELATED [ChEBI] synonym: "adrenalin oxidase inhibitors" RELATED [ChEBI] synonym: "adrenaline oxidase inhibitor" RELATED [ChEBI] synonym: "adrenaline oxidase inhibitors" RELATED [ChEBI] synonym: "amine oxidase (flavin-containing) inhibitor" RELATED [ChEBI] synonym: "amine oxidase (flavin-containing) inhibitors" RELATED [ChEBI] synonym: "amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitor" RELATED [ChEBI] synonym: "amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitors" RELATED [ChEBI] synonym: "amine:oxygen oxidoreductase (deaminating) inhibitor" RELATED [ChEBI] synonym: "amine:oxygen oxidoreductase (deaminating) inhibitors" RELATED [ChEBI] synonym: "EC 1.4.3.4 (monoamine oxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.4.3.4 inhibitor" RELATED [ChEBI] synonym: "EC 1.4.3.4 inhibitors" RELATED [ChEBI] synonym: "epinephrine oxidase inhibitor" RELATED [ChEBI] synonym: "epinephrine oxidase inhibitors" RELATED [ChEBI] synonym: "MAO A inhibitor" RELATED [ChEBI] synonym: "MAO A inhibitors" RELATED [ChEBI] synonym: "MAO B inhibitor" RELATED [ChEBI] synonym: "MAO B inhibitors" RELATED [ChEBI] synonym: "MAO inhibitor" RELATED [ChEBI] synonym: "MAO inhibitors" RELATED [ChEBI] synonym: "MAO-A inhibitor" RELATED [ChEBI] synonym: "MAO-A inhibitors" RELATED [ChEBI] synonym: "MAO-B inhibitor" RELATED [ChEBI] synonym: "MAO-B inhibitors" RELATED [ChEBI] synonym: "monoamine oxidase (EC 1.4.3.4) inhibitor" RELATED [ChEBI] synonym: "monoamine oxidase (EC 1.4.3.4) inhibitors" RELATED [ChEBI] synonym: "monoamine oxidase A inhibitor" RELATED [ChEBI] synonym: "monoamine oxidase A inhibitors" RELATED [ChEBI] synonym: "monoamine oxidase B inhibitor" RELATED [ChEBI] synonym: "monoamine oxidase B inhibitors" RELATED [ChEBI] synonym: "monoamine oxidase inhibitor" RELATED [ChEBI] synonym: "monoamine oxidase inhibitors" RELATED [ChEBI] synonym: "monoamine:O2 oxidoreductase (deaminating) inhibitor" RELATED [ChEBI] synonym: "monoamine:O2 oxidoreductase (deaminating) inhibitors" RELATED [ChEBI] synonym: "serotonin deaminase inhibitor" RELATED [ChEBI] synonym: "serotonin deaminase inhibitors" RELATED [ChEBI] synonym: "tyraminase inhibitor" RELATED [ChEBI] synonym: "tyraminase inhibitors" RELATED [ChEBI] synonym: "tyramine oxidase inhibitor" RELATED [ChEBI] synonym: "tyramine oxidase inhibitors" RELATED [ChEBI] xref: Wikipedia:Monoamine_oxidase_inhibitor is_a: CHEBI:76861 ! EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor [Term] id: CHEBI:38629 name: 2-isopropyl-6-methylpyrimidin-4-ol namespace: chebi_ontology def: "A hydroxypyrimidine that is pyrimidine substituted by an isopropyl group at position 2, a methyl group at position 6 and a hydroxy group at position 4." [] subset: 3_STAR synonym: "6-methyl-2-(1-methylethyl)pyrimidin-4-ol" RELATED [IUPAC] synonym: "6-methyl-2-(propan-2-yl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:742884 {source="Beilstein"} xref: PMID:16436313 {source="Europe PMC"} xref: Reaxys:742884 {source="Reaxys"} is_a: CHEBI:38340 ! hydroxypyrimidine relationship: is_tautomer_of CHEBI:83445 ! 2-isopropyl-6-methyl-4-pyrimidinone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AJPIUNPJBFBUKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.19376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1nc(C)cc(O)n1" xsd:string [Term] id: CHEBI:38631 name: aminoalkylindole namespace: chebi_ontology alt_id: CHEBI:22503 alt_id: CHEBI:24792 subset: 3_STAR synonym: "aminoalkylindoles" RELATED [ChEBI] is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:38632 name: membrane transport modulator namespace: chebi_ontology def: "Any agent that affects the transport of molecular entities across a biological membrane." [] subset: 3_STAR synonym: "membrane transport modulators" RELATED [ChEBI] is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:38633 name: sodium channel blocker namespace: chebi_ontology def: "An agent that inhibits sodium influx through cell membranes." [] subset: 3_STAR synonym: "Na channel blocker" RELATED [ChEBI] synonym: "sodium channel blockers" RELATED [ChEBI] is_a: CHEBI:39000 ! sodium channel modulator [Term] id: CHEBI:38634 name: voltage-gated sodium channel blocker namespace: chebi_ontology def: "Any sodium channel blocker that interferes with the activity of voltage-gated sodium channels." [] subset: 3_STAR synonym: "Nav channel blocker" RELATED [ChEBI] synonym: "Nav channel blockers" RELATED [ChEBI] synonym: "voltage-dependent sodium channel blockers" RELATED [ChEBI] is_a: CHEBI:38633 ! sodium channel blocker [Term] id: CHEBI:38637 name: tyrosine kinase inhibitor namespace: chebi_ontology def: "Any protein kinase inhibitor that interferes with the action of tyrosine kinase." [] subset: 3_STAR synonym: "protein tyrosine kinase inhibitor" RELATED [ChEBI] synonym: "protein tyrosine kinase inhibitors" RELATED [ChEBI] synonym: "TKI inhibitor" RELATED [ChEBI] synonym: "TKI inhibitors" RELATED [ChEBI] synonym: "tyrosine kinase inhibitors" RELATED [ChEBI] synonym: "tyrphostin" RELATED [ChEBI] synonym: "tyrphostins" RELATED [ChEBI] xref: Wikipedia:Tyrosine-kinase_inhibitor is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:38641 name: trimethylbenzene namespace: chebi_ontology subset: 3_STAR synonym: "methylxylene" RELATED [ChemIDplus] synonym: "trimethyl benzene" RELATED [ChemIDplus] synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "trimethylbenzenes" RELATED [ChemIDplus] xref: CAS:25551-13-7 {source="ChemIDplus"} is_a: CHEBI:38975 ! methylbenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.09390" xsd:string [Term] id: CHEBI:38653 name: methylbutyric acid namespace: chebi_ontology def: "A methyl-branched fatty acid comprising a butyric acid core carrying a single methyl substituent." [] subset: 3_STAR synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] xref: PMID:13105653 {source="Europe PMC"} is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid is_a: CHEBI:62499 ! methyl-branched fatty acid relationship: has_functional_parent CHEBI:30772 ! butyric acid 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/mass "102.132" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.06808" xsd:string [Term] id: CHEBI:38655 name: (S)-2-methylbutyric acid namespace: chebi_ontology def: "The (S)-enantiomer of 2-methylbutanoic acid." [] subset: 3_STAR synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-2-methylbutanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-methylbutanoic acid" RELATED [ChEBI] xref: Beilstein:1720485 {source="Beilstein"} xref: Beilstein:3648078 {source="Beilstein"} xref: CAS:1730-91-2 {source="NIST Chemistry WebBook"} xref: CAS:1730-91-2 {source="ChemIDplus"} xref: Gmelin:532948 {source="Gmelin"} xref: PMID:2026560 {source="Europe PMC"} is_a: CHEBI:37070 ! 2-methylbutyric acid relationship: is_conjugate_acid_of CHEBI:145932 ! (S)-2-methylbutanoate relationship: is_enantiomer_of CHEBI:45525 ! (R)-2-methylbutyric acid 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/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-BYPYZUCNSA-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 "CC[C@H](C)C(O)=O" xsd:string [Term] id: CHEBI:38656 name: organochlorine pesticide namespace: chebi_ontology def: "Any organochlorine compound that has been used as a pesticide." [] subset: 3_STAR synonym: "Chlororganische Pestizide" RELATED [ChEBI] synonym: "organochloride pesticide" RELATED [ChEBI] synonym: "organochloride pesticides" RELATED [ChEBI] synonym: "organochlorine pesticides" RELATED [ChEBI] synonym: "Organochlorpestizid" RELATED [ChEBI] is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:38657 name: organochlorine acaricide namespace: chebi_ontology def: "Any organochlorine pesticide that has been used as an acaricide." [] subset: 3_STAR synonym: "chlororganische Akarizide" RELATED [ChEBI] synonym: "organochloride acaricide" RELATED [ChEBI] synonym: "organochloride acaricides" RELATED [ChEBI] synonym: "organochlorine acaricides" RELATED [ChEBI] is_a: CHEBI:38656 ! organochlorine pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:38658 name: dicrotophos namespace: chebi_ontology subset: 3_STAR synonym: "(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus] synonym: "(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester" RELATED [ChemIDplus] synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" RELATED [ChemIDplus] synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" RELATED [ChemIDplus] synonym: "Bidrin" RELATED [ChemIDplus] synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" RELATED [ChemIDplus] xref: Beilstein:1880084 {source="Beilstein"} xref: CAS:141-66-2 {source="NIST Chemistry WebBook"} xref: CAS:141-66-2 {source="ChemIDplus"} xref: CAS:141-66-2 {source="KEGG COMPOUND"} xref: KEGG:C18656 xref: PPDB:224 is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H16NO5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEENJGZXVHKXNB-VOTSOKGWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.19014" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.07661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" xsd:string [Term] id: CHEBI:38661 name: disulfoton namespace: chebi_ontology def: "An organic thiophosphate that is the diethyl ester of S-[2-(ethylsulfanyl)ethyl] dihydrogen phosphorodithioate." [] subset: 3_STAR synonym: "Ethylthiometon" RELATED [KEGG_COMPOUND] synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" RELATED [ChemIDplus] synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" RELATED [ChemIDplus] synonym: "O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester" RELATED [ChemIDplus] synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC] xref: Beilstein:1709167 {source="Beilstein"} xref: CAS:298-04-4 {source="ChemIDplus"} xref: CAS:298-04-4 {source="NIST Chemistry WebBook"} xref: CAS:298-04-4 {source="KEGG COMPOUND"} xref: KEGG:C18400 xref: PMID:15294458 {source="Europe PMC"} xref: PMID:22818267 {source="Europe PMC"} xref: PMID:22968680 {source="Europe PMC"} xref: PMID:23303564 {source="Europe PMC"} xref: Reaxys:1709167 {source="Reaxys"} xref: Wikipedia:Disulfoton is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H19O2PS3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DOFZAZXDOSGAJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "274.40702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "274.02848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)SCCSCC" xsd:string [Term] id: CHEBI:38663 name: ethion namespace: chebi_ontology def: "An organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7)." [] subset: 3_STAR synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" RELATED [ChemIDplus] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" RELATED [IUPAC] synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)" EXACT IUPAC_NAME [IUPAC] synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" RELATED [ChemIDplus] synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" RELATED [ChemIDplus] xref: Beilstein:1804530 {source="Beilstein"} xref: CAS:563-12-2 {source="KEGG COMPOUND"} xref: CAS:563-12-2 {source="ChemIDplus"} xref: CAS:563-12-2 {source="NIST Chemistry WebBook"} xref: KEGG:C18725 xref: PMID:21366965 {source="Europe PMC"} xref: PMID:21560835 {source="Europe PMC"} xref: PMID:23127602 {source="Europe PMC"} xref: PMID:24398360 {source="Europe PMC"} xref: PMID:24401442 {source="Europe PMC"} xref: PPDB:276 xref: Reaxys:1804530 {source="Reaxys"} xref: Wikipedia:Ethion is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C9H22O4P2S4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RIZMRRKBZQXFOY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "384.48010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.98762" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)SCSP(=S)(OCC)OCC" xsd:string [Term] id: CHEBI:38665 name: ethoprophos namespace: chebi_ontology subset: 3_STAR synonym: "Ethoprop" RELATED [ChemIDplus] synonym: "O-ethyl S,S-dipropyl dithiophosphate" RELATED [IUPAC] synonym: "O-ethyl S,S-dipropyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" RELATED [ChemIDplus] xref: Beilstein:8139788 {source="Beilstein"} xref: CAS:13194-48-4 {source="NIST Chemistry WebBook"} xref: CAS:13194-48-4 {source="ChemIDplus"} xref: CAS:13194-48-4 {source="KEGG COMPOUND"} xref: KEGG:C18687 xref: LINCS:LSM-2169 xref: PPDB:279 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H19O2PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VJYFKVYYMZPMAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.34102" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.05641" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCSP(=O)(OCC)SCCC" xsd:string [Term] id: CHEBI:38672 name: flavans name: flavans namespace: chebi_ontology def: "Any flavonoid with a 3,4-dihydro-2-aryl-2H-1-benzopyran skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:47916 ! flavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15OR14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c(c([*])c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C([*])([*])C1([*])[*]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:38677 name: famphur namespace: chebi_ontology subset: 3_STAR synonym: "Famophos" RELATED [KEGG_COMPOUND] synonym: "Famophos" RELATED [NIST_Chemistry_WebBook] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" RELATED [IUPAC] synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" RELATED [ChemIDplus] xref: CAS:52-85-7 {source="KEGG COMPOUND"} xref: CAS:52-85-7 {source="NIST Chemistry WebBook"} xref: CAS:52-85-7 {source="ChemIDplus"} xref: KEGG:C18658 xref: VSDB:1598 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38678 ! 4-hydroxy-N,N-dimethylbenzenesulfonamide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16NO5PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JISACBWYRJHSMG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "325.34354" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "325.02075" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C" xsd:string [Term] id: CHEBI:38678 name: 4-hydroxy-N,N-dimethylbenzenesulfonamide namespace: chebi_ontology subset: 3_STAR synonym: "4-Dimethylsulfamoylphenol" RELATED [ChemIDplus] synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "p-(N,N-Dimethylsulfamoyl)phenol" RELATED [ChemIDplus] xref: Beilstein:2103901 {source="Beilstein"} xref: CAS:15020-57-2 {source="ChemIDplus"} is_a: CHEBI:35358 ! sulfonamide relationship: has_functional_parent CHEBI:32354 ! 4-hydroxybenzenesulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11NO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYBMFOQKJJJCPY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "201.24388" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.04596" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)S(=O)(=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:38680 name: fenamiphos namespace: chebi_ontology subset: 3_STAR synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" RELATED [IUPAC] synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" RELATED [ChemIDplus] synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" RELATED [ChemIDplus] synonym: "fenamiphos" EXACT [UniProt] synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" RELATED [ChemIDplus] synonym: "methaphenamiphos" RELATED [ChemIDplus] synonym: "Nemacur" RELATED [NIST_Chemistry_WebBook] synonym: "phenamiphos" RELATED [ChemIDplus] xref: Beilstein:4752893 {source="Beilstein"} xref: CAS:22224-92-6 {source="NIST Chemistry WebBook"} xref: CAS:22224-92-6 {source="ChemIDplus"} xref: CAS:22224-92-6 {source="KEGG COMPOUND"} xref: KEGG:C18659 xref: PPDB:290 is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:27577 ! phosphoramidate ester is_a: CHEBI:39094 ! organophosphate nematicide relationship: has_functional_parent CHEBI:38681 ! 4-(methylsulfanyl)-m-cresol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H22NO3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCJPOPBZHLUFHF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.35848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.10580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" xsd:string [Term] id: CHEBI:38681 name: 4-(methylsulfanyl)-m-cresol namespace: chebi_ontology subset: 3_STAR synonym: "3-Methyl-4-(1-methylthio)phenol" RELATED [ChemIDplus] synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "3-methyl-4-(methylsulfanyl)phenol" RELATED [UniProt] synonym: "4-(Methylthio)-m-cresol" RELATED [ChemIDplus] synonym: "Methylthiomethylphenol" RELATED [ChemIDplus] xref: Beilstein:1210322 {source="Beilstein"} xref: CAS:3120-74-9 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide relationship: has_functional_parent CHEBI:17231 ! m-cresol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKALYYFVKBXHTF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.23040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.04524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1ccc(O)cc1C" xsd:string [Term] id: CHEBI:38682 name: bromoform namespace: chebi_ontology alt_id: CHEBI:29363 alt_id: CHEBI:34592 alt_id: CHEBI:49730 subset: 3_STAR synonym: "Bromoform" EXACT [KEGG_COMPOUND] synonym: "bromoform" EXACT IUPAC_NAME [IUPAC] synonym: "CHBr3" RELATED [IUPAC] synonym: "methyl tribromide" RELATED [ChemIDplus] synonym: "Tribrommethan" RELATED [NIST_Chemistry_WebBook] synonym: "TRIBROMOMETHANE" RELATED [PDBeChem] synonym: "Tribromomethane" RELATED [KEGG_COMPOUND] xref: Beilstein:1731048 {source="ChemIDplus"} xref: CAS:75-25-2 {source="ChemIDplus"} xref: CAS:75-25-2 {source="NIST Chemistry WebBook"} xref: CAS:75-25-2 {source="KEGG COMPOUND"} xref: Drug_Central:405 {source="DrugCentral"} xref: Gmelin:49500 {source="Gmelin"} xref: KEGG:C14707 xref: PDBeChem:MBR is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:39278 ! bromomethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHBr3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHBr3/c2-1(3)4/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIKBFYAXUHHXCS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.73064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.76284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Br)(Br)Br" xsd:string [Term] id: CHEBI:38685 name: 1,2-epoxypropane namespace: chebi_ontology alt_id: CHEBI:11158 alt_id: CHEBI:23934 def: "An epoxide that is oxirane substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "1,2-epoxypropane" EXACT [UniProt] synonym: "1,2-Propylene oxide" RELATED [KEGG_COMPOUND] synonym: "1,2-propylene oxide" RELATED [NIST_Chemistry_WebBook] synonym: "2,3-epoxypropane" RELATED [ChemIDplus] synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC] synonym: "epoxypropane" RELATED [ChemIDplus] synonym: "methyloxacyclopropane" RELATED [ChemIDplus] synonym: "methyloxirane" RELATED [NIST_Chemistry_WebBook] synonym: "Propylene oxide" RELATED [KEGG_COMPOUND] synonym: "propylene oxide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:79763 {source="Beilstein"} xref: CAS:75-56-9 {source="NIST Chemistry WebBook"} xref: CAS:75-56-9 {source="ChemIDplus"} xref: CAS:75-56-9 {source="KEGG COMPOUND"} xref: Gmelin:81761 {source="Gmelin"} xref: HMDB:HMDB0031558 xref: KEGG:C15508 xref: MetaCyc:12-EPOXYPROPANE xref: PMID:23803541 {source="Europe PMC"} xref: PMID:24699862 {source="Europe PMC"} xref: Reaxys:79763 {source="Reaxys"} xref: Wikipedia:Propylene_oxide is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:27561 ! oxirane 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/c1-3-2-4-3/h3H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GOOHAUXETOMSMM-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 "[H]C1(C)CO1" xsd:string [Term] id: CHEBI:38688 name: 4-(methylsulfinyl)phenol namespace: chebi_ontology subset: 3_STAR synonym: "4-(methanesulfinyl)phenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1859795 {source="Beilstein"} xref: CAS:14763-64-5 {source="ChemIDplus"} is_a: CHEBI:22063 ! sulfoxide 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 "C7H8O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCQSJUGIZGMDDA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.20322" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.02450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(=O)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:38689 name: fonofos namespace: chebi_ontology subset: 3_STAR synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" RELATED [ChemIDplus] synonym: "Dyphonate" RELATED [KEGG_COMPOUND] synonym: "Dyphonate" RELATED [ChemIDplus] synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" RELATED [ChemIDplus] synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1958949 {source="Beilstein"} xref: CAS:944-22-9 {source="KEGG COMPOUND"} xref: CAS:944-22-9 {source="NIST Chemistry WebBook"} xref: CAS:944-22-9 {source="ChemIDplus"} xref: KEGG:C18987 xref: PPDB:356 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15OPS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVGLBTYUCJYMND-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.33126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.03019" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(CC)Sc1ccccc1" xsd:string [Term] id: CHEBI:38691 name: flavan namespace: chebi_ontology alt_id: CHEBI:24039 alt_id: CHEBI:36097 def: "The simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2." [] subset: 3_STAR synonym: "2-phenyl-3,4-dihydro-2H-chromene" EXACT [] synonym: "2-Phenylchroman" RELATED [] synonym: "2-phenylchromane" RELATED [] synonym: "3,4-dihydro-2-phenyl-2H-1-benzopyran" RELATED [] synonym: "flavan" EXACT [] xref: Beilstein:383899 xref: CAS:494-12-2 xref: MetaCyc:CPD-13729 xref: Reaxys:383899 xref: Wikipedia:Flavan is_a: CHEBI:38672 ! flavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QOLIPNRNLBQTAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.27106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "210.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1Cc2ccccc2OC1c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:38699 name: sodium fluoroacetate namespace: chebi_ontology subset: 3_STAR synonym: "fluoroacetic acid sodium salt" RELATED [ChemIDplus] synonym: "Natriumfluoracetat" RELATED [ChemIDplus] synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium monofluoroacetate" RELATED [KEGG_COMPOUND] synonym: "sodium monofluoroacetate" RELATED [ChemIDplus] xref: Beilstein:3915223 {source="Beilstein"} xref: CAS:62-74-8 {source="KEGG COMPOUND"} xref: CAS:62-74-8 {source="ChemIDplus"} xref: Gmelin:470376 {source="Gmelin"} xref: KEGG:C18588 is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:18172 ! fluoroacetate relationship: has_role CHEBI:33288 ! rodenticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2FNaO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JGFYQVQAXANWJU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.02425" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.99365" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[O-]C(=O)CF" xsd:string [Term] id: CHEBI:38700 name: organic sodium salt namespace: chebi_ontology subset: 3_STAR synonym: "organic sodium salt" EXACT [ChEBI] synonym: "organic sodium salts" RELATED [ChEBI] is_a: CDNO:0000020 ! dietary sodium is_a: CHEBI:24868 ! organic salt is_a: CHEBI:26714 ! sodium salt 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:38702 name: inorganic sodium salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sodium salts" RELATED [ChEBI] is_a: CDNO:0000020 ! dietary sodium is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26714 ! sodium salt 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:38706 name: pediculicide namespace: chebi_ontology def: "Substance used to treat lice (genus Pediculus) infestation." [] subset: 3_STAR synonym: "pediculicides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:38716 name: carboxylic acid dianion namespace: chebi_ontology def: "Any dianion containing at least one carboxy group." [] subset: 3_STAR synonym: "carboxylic acid dianion" EXACT [ChEBI] synonym: "carboxylic acid dianions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:38717 name: carboxylic acid trianion namespace: chebi_ontology def: "A trianion containing at least one carboxy group." [] subset: 3_STAR synonym: "carboxylic acid trianion" EXACT [ChEBI] synonym: "carboxylic acid trianions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:38721 name: methamidophos namespace: chebi_ontology def: "An organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate." [] subset: 3_STAR synonym: "metamidophos" RELATED [ChemIDplus] synonym: "methyl phosphoramidothioate" RELATED [ChemIDplus] synonym: "O,S-dimethyl amidothiophosphate" RELATED [IUPAC] synonym: "O,S-Dimethyl phosphoramidothiolate" RELATED [NIST_Chemistry_WebBook] synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC] synonym: "phosphoramidothioic acid, O,S-dimethyl ester" RELATED [ChemIDplus] synonym: "phosphoramidothioic acid, o,s-dimethyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "thiophosphoramidic acid O,S-dimethyl ester" RELATED [ChEBI] xref: Beilstein:1098870 {source="Beilstein"} xref: CAS:10265-92-6 {source="ChemIDplus"} xref: CAS:10265-92-6 {source="NIST Chemistry WebBook"} xref: CAS:10265-92-6 {source="KEGG COMPOUND"} xref: KEGG:C18667 xref: PMID:27990599 {source="Europe PMC"} xref: PMID:28036051 {source="Europe PMC"} xref: PMID:28540662 {source="Europe PMC"} xref: PPDB:453 xref: Reaxys:8137714 {source="Reaxys"} is_a: CHEBI:17102 ! phosphoramide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8NO2PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NNKVPIKMPCQWCG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.13022" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.00134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(N)(=O)SC" xsd:string [Term] id: CHEBI:38725 name: mevinphos namespace: chebi_ontology subset: 3_STAR synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" RELATED [ChemIDplus] synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" RELATED [ChemIDplus] synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" RELATED [ChemIDplus] synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" RELATED [ChemIDplus] synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" RELATED [ChemIDplus] synonym: "Phosdrin" RELATED [ChemIDplus] xref: Beilstein:1793349 {source="Beilstein"} xref: CAS:7786-34-7 {source="NIST Chemistry WebBook"} xref: CAS:7786-34-7 {source="ChemIDplus"} xref: CAS:7786-34-7 {source="KEGG COMPOUND"} xref: KEGG:C18688 xref: PPDB:471 is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide relationship: has_functional_parent CHEBI:38726 ! methyl 3-hydroxybut-2-enoate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H13O6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GEPDYQSQVLXLEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.14828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.04498" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)C=C(C)OP(=O)(OC)OC" xsd:string [Term] id: CHEBI:38726 name: methyl 3-hydroxybut-2-enoate namespace: chebi_ontology subset: 3_STAR synonym: "methyl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1922453 {source="Beilstein"} is_a: CHEBI:4986 ! fatty acid methyl ester relationship: has_functional_parent CHEBI:17217 ! 2-butenoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHVOJYDALVUWPZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.11522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)C=C(C)O" xsd:string [Term] id: CHEBI:38728 name: monocrotophos namespace: chebi_ontology def: "An alkenyl phosphate that is the 4-(methylamino)-4-oxobut-2-en-2-yl ester of dimethyl phosphate." [] subset: 3_STAR synonym: "(E)-monocrotophos" RELATED [HMDB] synonym: "Azodrin" RELATED [ChemIDplus] synonym: "dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate" RELATED [ChemIDplus] synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" RELATED [ChemIDplus] synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" RELATED [ChemIDplus] xref: Beilstein:2331934 {source="Beilstein"} xref: CAS:6923-22-4 {source="KEGG COMPOUND"} xref: CAS:6923-22-4 {source="NIST Chemistry WebBook"} xref: CAS:6923-22-4 {source="ChemIDplus"} xref: HMDB:HMDB0031805 xref: KEGG:C18663 xref: PMID:23010531 {source="Europe PMC"} xref: PMID:23228476 {source="Europe PMC"} xref: PMID:23948368 {source="Europe PMC"} xref: PMID:24105069 {source="Europe PMC"} xref: PMID:24440807 {source="Europe PMC"} xref: PPDB:1111 xref: Reaxys:8415832 {source="Reaxys"} xref: Wikipedia:Monocrotophos is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:37494 ! alkenyl phosphate relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:33289 ! avicide relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:38623 ! EC 1.4.3.4 (monoamine oxidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14NO5P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRTSDMXIXPKRQR-AATRIKPKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "223.16356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "223.06096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" xsd:string [Term] id: CHEBI:38729 name: naled namespace: chebi_ontology def: "An dialkyl phosphate resulting from the formal condensation of the acidic hydroxy group of dimethyl hydrogen phosphate with the alcoholic hydroxy group of 1,2-dibromo-2,2-dichloroethanol. An organophosphate insecticide, it is no longer approved for use within the European Union." [] subset: 3_STAR synonym: "1,2-dibromo-2,2-dichloroethyl dimethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Bromex" RELATED BRAND_NAME [ChemIDplus] synonym: "Dibrom" RELATED BRAND_NAME [ChemIDplus] synonym: "dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate" RELATED [Patent] synonym: "O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" RELATED [ChemIDplus] synonym: "O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Ortho-Dibrom" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester" RELATED [ChemIDplus] xref: Beilstein:2049930 {source="Beilstein"} xref: CAS:300-76-5 {source="KEGG COMPOUND"} xref: CAS:300-76-5 {source="NIST Chemistry WebBook"} xref: CAS:300-76-5 {source="ChemIDplus"} xref: KEGG:C18749 xref: Patent:GB855157 xref: Patent:US2971882 xref: Pesticides:naled {source="Alan Wood's Pesticides"} xref: PPDB:480 xref: Wikipedia:Naled is_a: CHEBI:16648 ! dialkyl phosphate is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37141 ! organobromine compound relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7Br2Cl2O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUYMVQAILCEWRR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "380.78400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "377.78258" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" xsd:string [Term] id: CHEBI:38731 name: N-methyl-2-sulfanylacetamide namespace: chebi_ontology def: "A monocarboxylic acid amide resulting from formal condensation between mercaptoacetic acid and methylamine." [] subset: 3_STAR synonym: "2-mercapto-N-methylacetamide" RELATED [ChEBI] synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI] xref: Beilstein:1740652 {source="Beilstein"} xref: Reaxys:1740652 {source="Reaxys"} is_a: CHEBI:29347 ! monocarboxylic acid amide relationship: has_functional_parent CHEBI:27856 ! acetamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSJNRJYQQPRCLF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.15982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.02484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)CS" xsd:string [Term] id: CHEBI:38735 name: oxydemeton-methyl namespace: chebi_ontology subset: 3_STAR synonym: "Metasystox-R" RELATED [ChemIDplus] synonym: "Oxydemeton methyl" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester" RELATED [ChemIDplus] synonym: "S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" RELATED [IUPAC] xref: Beilstein:1711268 {source="Beilstein"} xref: CAS:301-12-2 {source="NIST Chemistry WebBook"} xref: CAS:301-12-2 {source="ChemIDplus"} xref: CAS:301-12-2 {source="KEGG COMPOUND"} xref: KEGG:C18664 xref: PPDB:501 xref: Reaxys:1711268 {source="Reaxys"} xref: Wikipedia:Oxydemeton-methyl is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38736 ! 2-(ethanesulfinyl)ethanol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15O4PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMCVMORKVPSKHZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.28500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.01494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCS(=O)CCSP(=O)(OC)OC" xsd:string [Term] id: CHEBI:38736 name: 2-(ethanesulfinyl)ethanol namespace: chebi_ontology subset: 3_STAR synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-(ethylsulfinyl)ethanol" RELATED [ChEBI] synonym: "ethyl 2-hydroxyethyl sulfoxide" RELATED [ChEBI] xref: Beilstein:1743773 {source="Beilstein"} is_a: CHEBI:22063 ! sulfoxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKPCDGKOQNYNOA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.18700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.04015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCS(=O)CCO" xsd:string [Term] id: CHEBI:38737 name: tribufos namespace: chebi_ontology subset: 3_STAR synonym: "Butifos" RELATED [ChemIDplus] synonym: "butyl phosphorotrithioate" RELATED [NIST_Chemistry_WebBook] synonym: "DEF" RELATED [ChemIDplus] synonym: "DEF defoliant" RELATED [ChemIDplus] synonym: "phosphorotrithioic acid, S,S,S-tributyl ester" RELATED [ChemIDplus] synonym: "S,S,S-tributyl phosphorotrithioate" EXACT IUPAC_NAME [IUPAC] synonym: "S,S,S-tributyl trithiophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "tribufos" EXACT [ChemIDplus] synonym: "tributylphosphorotrithioate" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1910992 {source="ChemIDplus"} xref: CAS:78-48-8 {source="NIST Chemistry WebBook"} xref: CAS:78-48-8 {source="ChemIDplus"} xref: PPDB:656 is_a: CHEBI:37512 ! organic thiophosphate relationship: has_role CHEBI:23582 ! defoliant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H27OPS3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOKXUAHZSKEQSS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "314.51394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "314.09617" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCSP(=O)(SCCCC)SCCCC" xsd:string [Term] id: CHEBI:38746 name: parathion-methyl namespace: chebi_ontology def: "A C-nitro compound that is 4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4." [] subset: 3_STAR synonym: "Dimethyl p-nitrophenyl thiophosphate" RELATED [ChemIDplus] synonym: "Dimethyl parathion" RELATED [ChemIDplus] synonym: "Methyl parathion" RELATED [ChemIDplus] synonym: "Methyl parathion" RELATED [KEGG_COMPOUND] synonym: "Methylparathion" RELATED [KEGG_COMPOUND] synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" RELATED [ChemIDplus] synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1914724 {source="Beilstein"} xref: CAS:298-00-0 {source="KEGG COMPOUND"} xref: CAS:298-00-0 {source="ChemIDplus"} xref: CAS:298-00-0 {source="NIST Chemistry WebBook"} xref: KEGG:C14228 xref: Pesticides:parathion-methyl {source="Alan Wood's Pesticides"} xref: PMID:14188063 {source="Europe PMC"} xref: PMID:17852161 {source="Europe PMC"} xref: PMID:24468856 {source="Europe PMC"} xref: PMID:24470377 {source="Europe PMC"} xref: PMID:24657944 {source="Europe PMC"} xref: PPDB:507 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:16836 ! 4-nitrophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:50902 ! genotoxin 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 "C8H10NO5PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RLBIQVVOMOPOHC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.20700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.00173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:38751 name: triamine namespace: chebi_ontology def: "Any polyamine that contained three amino groups." [] subset: 3_STAR synonym: "triamines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:38755 name: hydroxyisoflavone namespace: chebi_ontology def: "Member of the class of isoflavones bearing at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxyisoflavones" RELATED [] is_a: CHEBI:38757 ! isoflavones property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:38757 name: isoflavones namespace: chebi_ontology alt_id: CHEBI:24889 alt_id: CHEBI:24894 def: "Any isoflavonoid with a 3-aryl-1-benzopyran-4-one (3-aryl-4H-chromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "an isoflavone" RELATED [] synonym: "isoflavones" EXACT [] xref: MetaCyc:Isoflavones is_a: CHEBI:50753 ! isoflavonoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15O2R10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12=C(C(=C(C(=C2C(C(=C(O1)*)C=3C(=C(C(=C(C3*)*)*)*)*)=O)*)*)*)*" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:38764 name: phorate namespace: chebi_ontology subset: 3_STAR synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" RELATED [ChemIDplus] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" RELATED [IUPAC] synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" RELATED [ChemIDplus] synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" RELATED [ChemIDplus] synonym: "Thimet" RELATED [ChemIDplus] xref: Beilstein:1708517 {source="Beilstein"} xref: CAS:298-02-2 {source="NIST Chemistry WebBook"} xref: CAS:298-02-2 {source="ChemIDplus"} xref: CAS:298-02-2 {source="KEGG COMPOUND"} xref: KEGG:C18690 xref: PPDB:519 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38829 ! (ethylsulfanyl)methanethiol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H17O2PS3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BULVZWIRKLYCBC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "260.38044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.01283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)SCSCC" xsd:string [Term] id: CHEBI:38771 name: quinoxaline derivative namespace: chebi_ontology def: "Any naphthyridine derivative that is a derivative of quinoxaline (1,4-naphthyridine)." [] subset: 3_STAR synonym: "quinoxaline derivatives" RELATED [ChEBI] synonym: "quinoxalines" RELATED [ChEBI] is_a: CHEBI:73539 ! naphthyridine derivative relationship: has_parent_hydride CHEBI:36616 ! quinoxaline [Term] id: CHEBI:38773 name: quinolinemonocarboxylate namespace: chebi_ontology def: "A monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group attached to the quinoline skeleton" [] subset: 3_STAR synonym: "quinolinemonocarboxylates" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:26512 ! quinolinemonocarboxylic acid [Term] id: CHEBI:38777 name: azetidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38778 name: triazinanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38779 name: 1,3,5-triazinanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38778 ! triazinanes [Term] id: CHEBI:38780 name: N-nitro compound namespace: chebi_ontology def: "A compound having the nitro group (-NO2) attached to a nitrogen atom." [] subset: 3_STAR synonym: "N-nitro compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35715 ! nitro compound [Term] id: CHEBI:38781 name: thiadiazinane namespace: chebi_ontology subset: 3_STAR synonym: "thiadiazinanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38784 name: oxetanes namespace: chebi_ontology def: "Any oxacycle that is oxetane or its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38785 name: morpholines namespace: chebi_ontology def: "Any compound containing morpholine as part of its structure." [] subset: 3_STAR is_a: CHEBI:46952 ! oxazinane [Term] id: CHEBI:38786 name: phosmet namespace: chebi_ontology subset: 3_STAR synonym: "Decemthion" RELATED [ChemIDplus] synonym: "Fosmet" RELATED [ChemIDplus] synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus] synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" RELATED [ChemIDplus] synonym: "O,O-Dimethyl S-phthalimidomethyl phosphorodithioate" RELATED [ChemIDplus] synonym: "PMP" RELATED [NIST_Chemistry_WebBook] synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" RELATED [ChemIDplus] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC] synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:264869 {source="Beilstein"} xref: CAS:732-11-6 {source="NIST Chemistry WebBook"} xref: CAS:732-11-6 {source="ChemIDplus"} xref: CAS:732-11-6 {source="KEGG COMPOUND"} xref: KEGG:C18756 xref: KEGG:D08372 xref: PPDB:521 xref: VSDB:521 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:82851 ! phthalimides relationship: has_functional_parent CHEBI:38816 ! N-(hydroxymethyl)phthalimide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12NO4PS2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LMNZTLDVJIUSHT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "317.32100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "316.99454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" xsd:string [Term] id: CHEBI:38791 name: azocanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38792 name: azocane namespace: chebi_ontology subset: 3_STAR synonym: "azacyclooctane" RELATED [NIST_Chemistry_WebBook] synonym: "azocane" EXACT IUPAC_NAME [IUPAC] synonym: "heptamethyleneimine" RELATED [ChemIDplus] synonym: "heptamethylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "octahydroazocine" RELATED [NIST_Chemistry_WebBook] synonym: "perhydroazocine" RELATED [ChemIDplus] xref: Beilstein:102615 {source="Beilstein"} xref: CAS:1121-92-2 {source="ChemIDplus"} xref: CAS:1121-92-2 {source="NIST Chemistry WebBook"} xref: Gmelin:130714 {source="Gmelin"} is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:38791 ! azocanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H15N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QXNDZONIWRINJR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "113.20074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCNCCC1" xsd:string [Term] id: CHEBI:38793 name: pteroate namespace: chebi_ontology alt_id: CHEBI:37074 subset: 3_STAR is_a: CHEBI:38796 ! pteroates relationship: is_conjugate_base_of CHEBI:38794 ! pteroic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H11N6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "311.276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "311.08926" xsd:string [Term] id: CHEBI:38794 name: pteroic acid namespace: chebi_ontology alt_id: CHEBI:26378 subset: 3_STAR synonym: "Pteroic acid" EXACT [ChemIDplus] synonym: "Pteroinsaeure" RELATED [ChEBI] xref: CAS:119-24-4 {source="ChemIDplus"} xref: DrugBank:DB04196 is_a: CHEBI:38795 ! pteroic acids relationship: is_conjugate_acid_of CHEBI:38793 ! pteroate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12N6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "312.284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "312.09709" xsd:string [Term] id: CHEBI:38795 name: pteroic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26375 ! pterins [Term] id: CHEBI:38796 name: pteroates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22494 ! aminobenzoate [Term] id: CHEBI:38800 name: benzenedicarboxamide namespace: chebi_ontology subset: 3_STAR synonym: "benzenedicarboxamide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35779 ! dicarboxylic acid diamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.162" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.05858" xsd:string [Term] id: CHEBI:38801 name: isophthalamide namespace: chebi_ontology subset: 3_STAR synonym: "1,3-benzenedicarboxamide" RELATED [ChemIDplus] synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "isophthalamide" EXACT [NIST_Chemistry_WebBook] synonym: "isophthaldiamide" RELATED [ChemIDplus] synonym: "isophthalic acid diamide" RELATED [ChemIDplus] synonym: "m-carbamoylbenzamide" RELATED [ChemIDplus] synonym: "m-phthalamide" RELATED [ChemIDplus] xref: Beilstein:2045544 {source="ChemIDplus"} xref: CAS:1740-57-4 {source="ChemIDplus"} xref: CAS:1740-57-4 {source="NIST Chemistry WebBook"} is_a: CHEBI:38800 ! benzenedicarboxamide relationship: has_functional_parent CHEBI:30802 ! isophthalic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZUPTXGVPYNUIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.16140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.05858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1cccc(c1)C(N)=O" xsd:string [Term] id: CHEBI:38804 name: organofluorine insecticide namespace: chebi_ontology subset: 3_STAR synonym: "fluoroorganic insecticide" RELATED [ChEBI] synonym: "fluororganische Insektizide" RELATED [ChEBI] synonym: "organofluorine insecticides" RELATED [ChEBI] is_a: CHEBI:38805 ! organofluorine pesticide [Term] id: CHEBI:38805 name: organofluorine pesticide namespace: chebi_ontology subset: 3_STAR synonym: "fluoroorganic pesticide" RELATED [ChEBI] synonym: "fluororganische Pestizide" RELATED [ChEBI] synonym: "organofluorine pesticides" RELATED [ChEBI] is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:38806 name: organofluorine acaricide namespace: chebi_ontology subset: 3_STAR synonym: "fluoroorganic acaricide" RELATED [ChEBI] synonym: "fluororganische Akarizide" RELATED [ChEBI] synonym: "organofluorine acaricides" RELATED [ChEBI] is_a: CHEBI:38805 ! organofluorine pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:38807 name: calcium channel agonist namespace: chebi_ontology def: "Agents that increase calcium influx into calcium channels of excitable tissues." [] subset: 3_STAR synonym: "calcium channel activator" RELATED [ChEBI] synonym: "calcium channel activators" RELATED [ChEBI] synonym: "calcium channel agonists" RELATED [ChEBI] is_a: CHEBI:38808 ! calcium channel modulator [Term] id: CHEBI:38808 name: calcium channel modulator namespace: chebi_ontology def: "A membrane transport modulator that is able to regulate intracellular calcium levels." [] subset: 3_STAR synonym: "calcium channel modulators" RELATED [ChEBI] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:38809 name: ryanodine receptor modulator namespace: chebi_ontology subset: 3_STAR synonym: "ryanodine receptor modulators" RELATED [ChEBI] synonym: "ryanodine-sensitive calcium channel modulator" RELATED [ChEBI] synonym: "ryanodine-sensitive calcium-release channel modulator" RELATED [ChEBI] synonym: "RyR modulator" RELATED [ChEBI] is_a: CHEBI:38808 ! calcium channel modulator [Term] id: CHEBI:38816 name: N-(hydroxymethyl)phthalimide namespace: chebi_ontology def: "A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent." [] subset: 3_STAR synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC] synonym: "N-Hydroxymethylphthalimide" RELATED [ChemIDplus] synonym: "Phthalimidomethanol" RELATED [NIST_Chemistry_WebBook] synonym: "Phthalimidomethyl alcohol" RELATED [ChemIDplus] synonym: "phthalimidomethyl alcohol" RELATED [ChEBI] xref: Beilstein:140946 {source="Beilstein"} xref: CAS:118-29-6 {source="NIST Chemistry WebBook"} xref: CAS:118-29-6 {source="ChemIDplus"} xref: PMID:11376613 {source="Europe PMC"} xref: PMID:13129307 {source="Europe PMC"} xref: PMID:18272363 {source="Europe PMC"} xref: PMID:19073064 {source="Europe PMC"} xref: PMID:6644601 {source="Europe PMC"} xref: Reaxys:140946 {source="Reaxys"} is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:82851 ! phthalimides relationship: has_functional_parent CHEBI:38817 ! phthalimide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNSGOOCAMMSKGI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "177.15682" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "177.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCN1C(=O)c2ccccc2C1=O" xsd:string [Term] id: CHEBI:38817 name: phthalimide namespace: chebi_ontology def: "A dicarboximide that is 2,3-dihydro-1H-isoindole substituted by oxo groups at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Isoindolinedione" RELATED [ChemIDplus] synonym: "1H-Isoindole-1,3(2H)-dione" RELATED [ChemIDplus] synonym: "1H-isoindole-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2-Diazoindan-1,3-dione" RELATED [NIST_Chemistry_WebBook] synonym: "o-Phthalic imide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:118522 {source="Beilstein"} xref: CAS:85-41-6 {source="NIST Chemistry WebBook"} xref: CAS:85-41-6 {source="ChemIDplus"} xref: PMID:16610900 {source="Europe PMC"} xref: PMID:24171082 {source="Europe PMC"} xref: Reaxys:118522 {source="Reaxys"} xref: Wikipedia:Phthalimide is_a: CHEBI:82851 ! phthalimides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKJCHHZQLQNZHY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.13084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "147.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1NC(=O)c2ccccc12" xsd:string [Term] id: CHEBI:38819 name: quinoxaline antifungal agent namespace: chebi_ontology def: "A compound that has significant antifungal properties whose structure contains a quinoxaline moiety." [] subset: 3_STAR synonym: "quinoxaline antifungal agents" RELATED [ChEBI] synonym: "quinoxaline fungicide" RELATED [ChEBI] synonym: "quinoxaline fungicides" RELATED [ChEBI] is_a: CHEBI:38821 ! quinoxaline pesticide [Term] id: CHEBI:38820 name: quinoxaline acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38821 ! quinoxaline pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:38821 name: quinoxaline pesticide namespace: chebi_ontology def: "A quinoxaline derivative that has pesticidal properties." [] subset: 3_STAR synonym: "quinoxaline pesticides" RELATED [ChEBI] is_a: CHEBI:38771 ! quinoxaline derivative is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:38824 name: fluorocarbon namespace: chebi_ontology def: "Compounds consisting wholly of fluorine and carbon." [] subset: 3_STAR synonym: "fluorocarbon" EXACT [ChEBI] synonym: "fluorocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "fluorocarbons" RELATED [ChEBI] is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:38825 name: tetrafluoromethane namespace: chebi_ontology subset: 3_STAR synonym: "carbon tetrafluoride" RELATED [ChemIDplus] synonym: "CF4" RELATED [IUPAC] synonym: "Freon 14" RELATED [NIST_Chemistry_WebBook] synonym: "Halon 14" RELATED [NIST_Chemistry_WebBook] synonym: "perfluoromethane" RELATED [NIST_Chemistry_WebBook] synonym: "tetrafluoridocarbon" RELATED [IUPAC] synonym: "Tetrafluorkohlenstoff" RELATED [ChEBI] synonym: "Tetrafluormethan" RELATED [ChEBI] synonym: "tetrafluorocarbon" RELATED [ChemIDplus] synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1697288 {source="Beilstein"} xref: CAS:75-73-0 {source="NIST Chemistry WebBook"} xref: CAS:75-73-0 {source="ChemIDplus"} xref: Gmelin:2016 {source="Gmelin"} is_a: CHEBI:38824 ! fluorocarbon is_a: CHEBI:39281 ! fluoromethanes 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 "CF4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CF4/c2-1(3,4)5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TXEYQDLBPFQVAA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.00431" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.99361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)F" xsd:string [Term] id: CHEBI:38826 name: perfluorooctane namespace: chebi_ontology subset: 3_STAR synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" RELATED [NIST_Chemistry_WebBook] synonym: "n-perfluorooctane" RELATED [NIST_Chemistry_WebBook] synonym: "octadecafluorooctane" EXACT IUPAC_NAME [IUPAC] synonym: "Perfluoroctan" RELATED [ChEBI] synonym: "perfluorooctane" EXACT [ChemIDplus] xref: Beilstein:1717142 {source="ChemIDplus"} xref: CAS:307-34-6 {source="NIST Chemistry WebBook"} xref: CAS:307-34-6 {source="ChemIDplus"} xref: Gmelin:614859 {source="Gmelin"} is_a: CHEBI:24067 ! fluoroalkane is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:17590 ! octane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8F18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8F18/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)26" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVBBRRALBYAZBM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "438.05690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "437.97126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:38829 name: (ethylsulfanyl)methanethiol namespace: chebi_ontology subset: 3_STAR synonym: "(ethylsulfanyl)methanethiol" EXACT IUPAC_NAME [IUPAC] synonym: "formaldehyde ethyl dithiohemiacetal" RELATED [ChEBI] xref: Beilstein:1731145 {source="Beilstein"} is_a: CHEBI:22327 ! aliphatic sulfide is_a: CHEBI:47908 ! alkanethiol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VRQFYSHDLYCPRC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.22762" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.00674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCSCS" xsd:string [Term] id: CHEBI:38830 name: 1-benzofurans namespace: chebi_ontology def: "A member of the class of benzofurans consisting of a 1-benzofuran skeleton and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:35259 ! benzofurans [Term] id: CHEBI:38831 name: 2-benzofurans namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:35259 ! benzofurans [Term] id: CHEBI:38843 name: pirimiphos-methyl namespace: chebi_ontology def: "An organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2." [] subset: 3_STAR synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate" RELATED [IUPAC] synonym: "Pirimifosmethyl" RELATED [ChemIDplus] synonym: "Pirimiphos methyl" RELATED [NIST_Chemistry_WebBook] synonym: "Pirimiphosmethyl" RELATED [KEGG_COMPOUND] synonym: "Pyrimiphos methyl" RELATED [ChemIDplus] xref: Beilstein:755726 {source="Beilstein"} xref: CAS:29232-93-7 {source="ChemIDplus"} xref: CAS:29232-93-7 {source="KEGG COMPOUND"} xref: CAS:29232-93-7 {source="NIST Chemistry WebBook"} xref: KEGG:C18403 xref: PMID:23343221 {source="Europe PMC"} xref: PMID:24476070 {source="Europe PMC"} xref: PMID:24685163 {source="Europe PMC"} xref: PMID:24711991 {source="Europe PMC"} xref: PPDB:532 xref: Reaxys:755726 {source="Reaxys"} xref: Wikipedia:Pirimiphos-methyl is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:38338 ! aminopyrimidine relationship: has_functional_parent CHEBI:38844 ! 2-diethylamino-6-methylpyrimidin-4(1H)-one relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C11H20N3O3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHOQHJPRIBSPCY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "305.33400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "305.09630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" xsd:string [Term] id: CHEBI:38844 name: 2-diethylamino-6-methylpyrimidin-4(1H)-one namespace: chebi_ontology subset: 3_STAR synonym: "2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one" RELATED [ChemIDplus] synonym: "2-(diethylamino)-6-methylpyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:642602 {source="Beilstein"} xref: CAS:42487-72-9 {source="ChemIDplus"} is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H15N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQCPECCCWDWTJJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.23502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.12151" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)c1nc(=O)cc(C)[nH]1" xsd:string [Term] id: CHEBI:38845 name: profenofos namespace: chebi_ontology subset: 3_STAR synonym: "Curacron" RELATED [ChemIDplus] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate" EXACT IUPAC_NAME [IUPAC] synonym: "O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate" RELATED [IUPAC] synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" RELATED [ChemIDplus] xref: Beilstein:2150258 {source="Beilstein"} xref: CAS:41198-08-7 {source="KEGG COMPOUND"} xref: CAS:41198-08-7 {source="ChemIDplus"} xref: KEGG:C18404 xref: PPDB:538 is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:38852 ! 4-bromo-2-chlorophenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H15BrClO3PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYMMJNLHFKGANY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "373.63146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "371.93514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" xsd:string [Term] id: CHEBI:38846 name: phenoxyacetate namespace: chebi_ontology def: "A monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid." [] subset: 3_STAR synonym: "phenoxyacetate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3905583 {source="Beilstein"} xref: Gmelin:328350 {source="Gmelin"} xref: Reaxys:3905583 {source="Reaxys"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:8075 ! phenoxyacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCPDWSOZIOUXRV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.13938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.04007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)COc1ccccc1" xsd:string [Term] id: CHEBI:38847 name: perfluoroheptane namespace: chebi_ontology subset: 3_STAR synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" RELATED [NIST_Chemistry_WebBook] synonym: "hexadecafluoroheptane" EXACT IUPAC_NAME [IUPAC] synonym: "perfluoro-n-heptane" RELATED [NIST_Chemistry_WebBook] synonym: "perfluoroheptane" EXACT [ChemIDplus] xref: Beilstein:1716335 {source="ChemIDplus"} xref: CAS:335-57-9 {source="NIST Chemistry WebBook"} xref: CAS:335-57-9 {source="ChemIDplus"} xref: Gmelin:275957 {source="Gmelin"} is_a: CHEBI:38824 ! fluorocarbon relationship: has_parent_hydride CHEBI:43098 ! heptane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7F16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LGUZHRODIJCVOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.04940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "387.97445" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:38852 name: 4-bromo-2-chlorophenol namespace: chebi_ontology def: "A halophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by chlorine and bromine, respectively." [] subset: 3_STAR synonym: "2-Chloro-4-bromophenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-bromo-2-chlorophenol" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2042867 {source="Beilstein"} xref: CAS:3964-56-5 {source="NIST Chemistry WebBook"} xref: CAS:3964-56-5 {source="ChemIDplus"} is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:38856 ! halophenol is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4BrClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VIBJPUXLAKVICD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "207.45206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "205.91341" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(Br)cc1Cl" xsd:string [Term] id: CHEBI:38853 name: decalin namespace: chebi_ontology def: "An ortho-fused bicyclic hydrocarbon that is the decahydro- derivative of naphthalene." [] subset: 3_STAR synonym: "bicyclo[4.4.0]decane" RELATED [NIST_Chemistry_WebBook] synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "Decahydronaphthalin" RELATED [ChEBI] synonym: "decalin" EXACT [ChemIDplus] synonym: "Dekahydronaphthalin" RELATED [ChEBI] synonym: "Dekalin" RELATED [ChemIDplus] synonym: "Naphthan" RELATED [NIST_Chemistry_WebBook] synonym: "naphthane" RELATED [NIST_Chemistry_WebBook] synonym: "perhydronaphthalene" RELATED [ChemIDplus] xref: Beilstein:878165 {source="Beilstein"} xref: CAS:91-17-8 {source="ChemIDplus"} xref: CAS:91-17-8 {source="NIST Chemistry WebBook"} xref: Gmelin:185147 {source="Gmelin"} xref: PMID:23263676 {source="Europe PMC"} xref: PMID:23510204 {source="Europe PMC"} xref: PMID:24689596 {source="Europe PMC"} xref: Reaxys:878165 {source="Reaxys"} xref: Wikipedia:Decalin is_a: CHEBI:35428 ! ortho-fused bicyclic hydrocarbon relationship: has_role CHEBI:46787 ! solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NNBZCPXTIHJBJL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.24992" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.14085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCC2CCCCC2C1" xsd:string [Term] id: CHEBI:38856 name: halophenol namespace: chebi_ontology subset: 3_STAR synonym: "halophenol" EXACT [ChEBI] synonym: "halophenols" RELATED [ChEBI] is_a: CHEBI:17792 ! organohalogen compound is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:38857 name: monochlorophenol namespace: chebi_ontology subset: 3_STAR synonym: "chlorophenol" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:23150 ! chlorophenol is_a: CHEBI:83403 ! monochlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5ClO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "128.00289" xsd:string [Term] id: CHEBI:38862 name: 4-(methylsulfanyl)phenol namespace: chebi_ontology subset: 3_STAR synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-(Methylthio)phenol" RELATED [ChemIDplus] synonym: "4-Hydroxyphenyl methyl sulfide" RELATED [NIST_Chemistry_WebBook] synonym: "4-Methylmercaptophenol" RELATED [ChemIDplus] synonym: "p-(Methylthio)phenol" RELATED [ChemIDplus] synonym: "p-Hydroxyphenyl methyl sulfide" RELATED [NIST_Chemistry_WebBook] synonym: "p-Hydroxythioanisole" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2041507 {source="Beilstein"} xref: CAS:1073-72-9 {source="NIST Chemistry WebBook"} xref: CAS:1073-72-9 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:35683 ! aryl sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QASBCTGZKABPKX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.20382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.02959" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1ccc(O)cc1" xsd:string [Term] id: CHEBI:38864 name: propetamphos namespace: chebi_ontology subset: 3_STAR synonym: "(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus] synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" RELATED [ChemIDplus] synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" RELATED [ChEBI] synonym: "propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1979853 {source="Beilstein"} xref: CAS:31218-83-4 {source="KEGG COMPOUND"} xref: CAS:31218-83-4 {source="ChemIDplus"} xref: KEGG:C18669 xref: PPDB:549 xref: VSDB:549 is_a: CHEBI:25708 ! organophosphate insecticide is_a: CHEBI:27577 ! phosphoramidate ester is_a: CHEBI:35725 ! isopropyl ester relationship: has_functional_parent CHEBI:38868 ! isopropyl 3-hydroxybut-2-enoate relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H20NO4PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BZNDWPRGXNILMS-VQHVLOKHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "281.30990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.08507" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" xsd:string [Term] id: CHEBI:38866 name: tetrafluoroethene namespace: chebi_ontology subset: 3_STAR synonym: "1,1,2,2-tetrafluoroethylene" RELATED [ChemIDplus] synonym: "C2F4" RELATED [IUPAC] synonym: "F2C=CF2" RELATED [IUPAC] synonym: "Perfluoraethylen" RELATED [ChEBI] synonym: "perfluoroethene" RELATED [NIST_Chemistry_WebBook] synonym: "perfluoroethylene" RELATED [ChemIDplus] synonym: "Tetrafluoraethen" RELATED [ChEBI] synonym: "Tetrafluoraethylen" RELATED [ChEBI] synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC] synonym: "tetrafluoroethylene" RELATED [ChemIDplus] synonym: "TFE" RELATED [ChemIDplus] xref: Beilstein:1098492 {source="Beilstein"} xref: Beilstein:1740275 {source="Beilstein"} xref: CAS:116-14-3 {source="ChemIDplus"} xref: CAS:116-14-3 {source="NIST Chemistry WebBook"} xref: CAS:116-14-3 {source="KEGG COMPOUND"} xref: Gmelin:25997 {source="Gmelin"} xref: KEGG:C19299 is_a: CHEBI:38824 ! fluorocarbon property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2F4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2F4/c3-1(4)2(5)6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BFKJFAAPBSQJPD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.01501" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "99.99361" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)=C(F)F" xsd:string [Term] id: CHEBI:38867 name: anaesthetic namespace: chebi_ontology def: "Substance which produces loss of feeling or sensation." [] subset: 3_STAR synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC] synonym: "anaesthetics" RELATED [ChEBI] synonym: "Anaesthetika" RELATED [ChEBI] synonym: "Anaesthetikum" RELATED [ChEBI] synonym: "anesthetic agent" RELATED [ChEBI] synonym: "anesthetic drug" RELATED [ChEBI] synonym: "anesthetics" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:38868 name: isopropyl 3-hydroxybut-2-enoate namespace: chebi_ontology def: "An isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol." [] subset: 3_STAR synonym: "propan-2-yl 3-hydroxybut-2-enoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6122750 {source="Beilstein"} is_a: CHEBI:35725 ! isopropyl ester relationship: has_functional_parent CHEBI:38871 ! 3-hydroxybut-2-enoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNFAKZVVPSSMDA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.16838" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.07864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)OC(=O)C=C(C)O" xsd:string [Term] id: CHEBI:38869 name: general anaesthetic namespace: chebi_ontology def: "Substance that produces loss of consciousness." [] subset: 3_STAR synonym: "Allgemeinanaesthetika" RELATED [ChEBI] synonym: "Allgemeinanaesthetikum" RELATED [ChEBI] synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC] synonym: "general anaesthetics" RELATED [ChEBI] synonym: "general anesthetics" RELATED [ChEBI] is_a: CHEBI:38867 ! anaesthetic [Term] id: CHEBI:38870 name: inhalation anaesthetic namespace: chebi_ontology subset: 3_STAR synonym: "anesthetic gases" RELATED [ChEBI] synonym: "inhalation anesthetics" RELATED [ChEBI] synonym: "Inhalationsanaesthetika" RELATED [ChEBI] synonym: "Inhalationsanaesthetikum" RELATED [ChEBI] synonym: "Inhalationsnarkotika" RELATED [ChEBI] synonym: "Inhalationsnarkotikum" RELATED [ChEBI] is_a: CHEBI:38869 ! general anaesthetic [Term] id: CHEBI:38871 name: 3-hydroxybut-2-enoic acid namespace: chebi_ontology subset: 3_STAR synonym: "3-hydroxybut-2-enoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4653987 {source="Beilstein"} is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NVPCGXUWUBHZBD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.08864" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)=CC(O)=O" xsd:string [Term] id: CHEBI:38877 name: intravenous anaesthetic namespace: chebi_ontology subset: 3_STAR synonym: "i.v.-Anaesthetika" RELATED [ChEBI] synonym: "i.v.-Anaesthetikum" RELATED [ChEBI] synonym: "intravenous anesthetics" RELATED [ChEBI] is_a: CHEBI:38869 ! general anaesthetic [Term] id: CHEBI:38879 name: 1-phenylpyrazole namespace: chebi_ontology def: "A member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1." [] subset: 3_STAR synonym: "1-phenyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2594 {source="Beilstein"} xref: CAS:1126-00-7 {source="ChemIDplus"} xref: PMID:22933047 {source="Europe PMC"} xref: PMID:23168081 {source="Europe PMC"} xref: PMID:23595881 {source="Europe PMC"} xref: Reaxys:2594 {source="Reaxys"} is_a: CHEBI:22712 ! benzenes is_a: CHEBI:26410 ! pyrazoles relationship: has_parent_hydride CHEBI:17241 ! 1H-pyrazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WITMXBRCQWOZPX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.17330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)-n1cccn1" xsd:string [Term] id: CHEBI:38884 name: diphenylmethane namespace: chebi_ontology def: "A diarylmethane that is methane substituted by two phenyl groups." [] subset: 3_STAR synonym: "(phenylmethyl)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-dimethylenebis(benzene)" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-methylenebisbenzene" RELATED [ChemIDplus] synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-phenyltoluene" RELATED [NIST_Chemistry_WebBook] synonym: "benzylbenzene" RELATED [ChemIDplus] synonym: "Diphenylmethan" RELATED [ChEBI] synonym: "diphenylmethane" EXACT [NIST_Chemistry_WebBook] synonym: "ditan" RELATED [ChemIDplus] xref: Beilstein:1904982 {source="Beilstein"} xref: CAS:101-81-5 {source="NIST Chemistry WebBook"} xref: CAS:101-81-5 {source="ChemIDplus"} xref: Gmelin:27805 {source="Gmelin"} xref: PMID:23749969 {source="Europe PMC"} xref: Reaxys:1904982 {source="Reaxys"} xref: Wikipedia:Diphenylmethane is_a: CHEBI:51614 ! diarylmethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CZZYITDELCSZES-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.23438" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:38893 name: 2,3,5-trimethylphenyl methylcarbamate namespace: chebi_ontology def: "A carbamate ester that consists of 2,3,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb." [] subset: 3_STAR synonym: "2,3,5-Trimethylphenol methylcarbamate" RELATED [ChemIDplus] synonym: "2,3,5-trimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "2,3,5-Trimethylphenyl N-methylcarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "methylcarbamic acid 2,3,5-trimethylphenyl ester" RELATED [ChEBI] xref: Beilstein:2331082 {source="Beilstein"} xref: CAS:2655-15-4 {source="ChemIDplus"} xref: CAS:2655-15-4 {source="NIST Chemistry WebBook"} xref: CAS:2655-15-4 {source="KEGG COMPOUND"} xref: KEGG:C18957 xref: PPDB:671 xref: Reaxys:2331082 {source="Reaxys"} is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38570 ! 2,3,5-trimethylphenol relationship: has_role CHEBI:24852 ! insecticide 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 "C11H15NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NYOKZHDTNBDPOB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "193.24234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.11028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)Oc1cc(C)cc(C)c1C" xsd:string [Term] id: CHEBI:38900 name: boron halide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22916 ! boron molecular entity [Term] id: CHEBI:38901 name: boron fluoride namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38900 ! boron halide [Term] id: CHEBI:38919 name: dithioloquinoxaline namespace: chebi_ontology subset: 3_STAR synonym: "dithioloquinoxalines" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:38921 name: pyridoquinoline namespace: chebi_ontology subset: 3_STAR synonym: "pyridoquinolines" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:38922 name: dibenzofurans namespace: chebi_ontology def: "Any organic heterotricyclic compound based on a dibenzofuran skeleton and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:38925 name: benzopteridine namespace: chebi_ontology subset: 3_STAR synonym: "benzopteridines" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:38929 name: 2-methoxy-1,3,5-triazine namespace: chebi_ontology subset: 3_STAR synonym: "2-methoxy-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:113090 {source="Beilstein"} is_a: CHEBI:38177 ! methoxy-1,3,5-triazine 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/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCMONXLWVRSCBP-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 "COc1ncncn1" xsd:string [Term] id: CHEBI:38930 name: 6-methoxy-1,3,5-triazine-2,4-diamine namespace: chebi_ontology subset: 3_STAR synonym: "2,4-diamino-6-methoxy-s-triazine" RELATED [ChemIDplus] synonym: "4,6-diamino-2-methoxy-s-triazine" RELATED [ChemIDplus] synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:136629 {source="Beilstein"} xref: CAS:2827-45-4 {source="ChemIDplus"} is_a: CHEBI:38177 ! methoxy-1,3,5-triazine relationship: has_functional_parent CHEBI:38929 ! 2-methoxy-1,3,5-triazine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XVMFICQRQHBOOT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.13148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.06506" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1nc(N)nc(N)n1" xsd:string [Term] id: CHEBI:38932 name: pyridopyrimidine namespace: chebi_ontology def: "Any organic heterobicyclic compound consisting of a pyridine ring ortho-fused at any position to a pyrimidine ring." [] subset: 3_STAR synonym: "pyridopyrimidine" EXACT [ChEBI] synonym: "pyridopyrimidines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound [Term] id: CHEBI:38934 name: purvalanol namespace: chebi_ontology subset: 3_STAR synonym: "purvalanols" RELATED [ChEBI] is_a: CHEBI:38001 ! 2,6-diaminopurines [Term] id: CHEBI:38941 name: schistosomicide drug namespace: chebi_ontology def: "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma." [] subset: 3_STAR synonym: "antischistosoma" RELATED [ChEBI] synonym: "antischistosomal drug" RELATED [ChEBI] synonym: "schistosomicide" RELATED [ChEBI] synonym: "schistosomicide drugs" RELATED [ChEBI] synonym: "schistosomicides" RELATED [ChEBI] is_a: CHEBI:35684 ! antiplatyhelmintic drug [Term] id: CHEBI:38945 name: sulfotep namespace: chebi_ontology subset: 3_STAR synonym: "Bis(O,O-diethylphosphorothionic) anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "Dithion" RELATED [ChemIDplus] synonym: "Dithiophos" RELATED [ChemIDplus] synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus] synonym: "Sulfotepp" RELATED [ChemIDplus] synonym: "TEDP" RELATED [ChemIDplus] synonym: "TEDTP" RELATED [ChemIDplus] synonym: "Tetraethyl dithiopyrophosphate" RELATED [ChemIDplus] synonym: "Thiodiphosphoric acid, tetraethyl ester" RELATED [ChemIDplus] xref: Beilstein:1714019 {source="Beilstein"} xref: CAS:3689-24-5 {source="ChemIDplus"} xref: CAS:3689-24-5 {source="NIST Chemistry WebBook"} xref: CAS:3689-24-5 {source="KEGG COMPOUND"} xref: KEGG:C18691 xref: PPDB:604 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38947 ! dithiodiphosphoric acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H20O5P2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XIUROWKZWPIAIB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "322.32092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.02274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOP(=S)(OCC)OP(=S)(OCC)OCC" xsd:string [Term] id: CHEBI:38947 name: dithiodiphosphoric acid namespace: chebi_ontology subset: 3_STAR synonym: "bis(thiopyrophosphoric acid)" RELATED [ChemIDplus] synonym: "dithiodiphosphoric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:36558-41-5 {source="ChemIDplus"} is_a: CHEBI:26079 ! phosphoric acid derivative relationship: has_role CHEBI:22587 ! antiviral agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H4O5P2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIFZCCWGXMYJEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "210.10828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.89754" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)(=S)OP(O)(O)=S" xsd:string [Term] id: CHEBI:38949 name: sulprofos namespace: chebi_ontology subset: 3_STAR synonym: "Mercaprofos" RELATED [ChemIDplus] synonym: "Mercaprophos" RELATED [ChemIDplus] synonym: "Merpafos" RELATED [ChemIDplus] synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" RELATED [ChemIDplus] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" RELATED [IUPAC] synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "Sulprophos" RELATED [ChemIDplus] xref: Beilstein:1990231 {source="Beilstein"} xref: CAS:35400-43-2 {source="ChemIDplus"} xref: CAS:35400-43-2 {source="KEGG COMPOUND"} xref: KEGG:C19016 xref: PPDB:607 is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38862 ! 4-(methylsulfanyl)phenol relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H19O2PS3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXHJNEJVUNHLKO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "322.44982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.02848" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" xsd:string [Term] id: CHEBI:38954 name: temephos namespace: chebi_ontology def: "An organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group." [] subset: 3_STAR synonym: "Abate" RELATED [ChemIDplus] synonym: "O,O'-(thiodi-4,1-phenylene) bis(O,O-dimethyl phosphorothioate)" RELATED [Alan_Wood's_Pesticides] synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" RELATED [ChemIDplus] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldi-4,1-phenylene) bis(phosphorothioate)" RELATED [Alan_Wood's_Pesticides] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)" EXACT IUPAC_NAME [IUPAC] synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" RELATED [IUPAC] synonym: "O,O,O',O'-tetramethyl O,O'-thiodi-p-phenylene bis(phosphorothioate)" RELATED [Alan_Wood's_Pesticides] synonym: "O,O,O',O'-tetramethyl O,O'-thiodi-p-phenylene diphosphorothioate" RELATED [Alan_Wood's_Pesticides] synonym: "Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester" RELATED [ChemIDplus] synonym: "temefos" RELATED [Alan_Wood's_Pesticides] synonym: "temephos" EXACT [ChEBI] xref: Beilstein:1896901 {source="Beilstein"} xref: CAS:3383-96-8 {source="ChemIDplus"} xref: CAS:3383-96-8 {source="NIST Chemistry WebBook"} xref: CAS:3383-96-8 {source="KEGG COMPOUND"} xref: CAS:3383-96-8 {source="Alan Wood's Pesticides"} xref: KEGG:C18809 xref: KEGG:D06062 xref: LINCS:LSM-3148 xref: Pesticides:temephos {source="Alan Wood's Pesticides"} xref: PMID:27180726 {source="Europe PMC"} xref: PMID:27419140 {source="Europe PMC"} xref: PPDB:618 xref: VSDB:618 is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:37512 ! organic thiophosphate relationship: has_functional_parent CHEBI:38957 ! 4,4'-thiodiphenol relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:38956 ! ectoparasiticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H20O6P2S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WWJZWCUNLNYYAU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "466.473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "465.98973" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S=P(OC)(OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC)OC" xsd:string [Term] id: CHEBI:38956 name: ectoparasiticide namespace: chebi_ontology subset: 3_STAR synonym: "ectoparasiticides" RELATED [ChEBI] is_a: CHEBI:35442 ! antiparasitic agent [Term] id: CHEBI:38957 name: 4,4'-thiodiphenol namespace: chebi_ontology subset: 3_STAR synonym: "4,4'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus] synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC] synonym: "Bis(4-oxyphenyl)sulfide" RELATED [ChemIDplus] synonym: "p,p'-Dihydroxydiphenyl sulfide" RELATED [ChemIDplus] xref: Beilstein:2050739 {source="Beilstein"} xref: CAS:2664-63-3 {source="NIST Chemistry WebBook"} xref: CAS:2664-63-3 {source="ChemIDplus"} is_a: CHEBI:33853 ! phenols relationship: has_parent_hydride CHEBI:38959 ! diphenyl sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VWGKEVWFBOUAND-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "218.27260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "218.04015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(Sc2ccc(O)cc2)cc1" xsd:string [Term] id: CHEBI:38958 name: indole alkaloid namespace: chebi_ontology alt_id: CHEBI:24795 alt_id: CHEBI:5901 def: "An alkaloid containing an indole skeleton." [] subset: 3_STAR synonym: "Indole alkaloid" EXACT [KEGG_COMPOUND] synonym: "indole alkaloids" RELATED [ChEBI] xref: KEGG:C06073 xref: Wikipedia:Indole_alkaloid is_a: CHEBI:22315 ! alkaloid relationship: has_part CHEBI:73398 ! indole skeleton [Term] id: CHEBI:38959 name: diphenyl sulfide namespace: chebi_ontology def: "An aryl sulfide that consists of two phenyl groups connected by a sulphur atom." [] subset: 3_STAR synonym: "(Phenylsulfanyl)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-Thiobis(benzene)" RELATED [ChemIDplus] synonym: "Diphenyl monosulfide" RELATED [ChemIDplus] synonym: "Diphenyl sulphide" RELATED [ChemIDplus] synonym: "Diphenyl thioether" RELATED [ChemIDplus] synonym: "Diphenylmercaptan" RELATED [ChemIDplus] synonym: "Diphenylthiamethane" RELATED [ChemIDplus] synonym: "Phenyl sulfide" RELATED [ChemIDplus] synonym: "Phenylthiobenzene" RELATED [ChemIDplus] xref: Beilstein:1907932 {source="Beilstein"} xref: CAS:139-66-2 {source="ChemIDplus"} xref: CAS:139-66-2 {source="NIST Chemistry WebBook"} xref: PMID:11408364 {source="Europe PMC"} xref: PMID:19274297 {source="Europe PMC"} xref: Reaxys:1907932 {source="Reaxys"} is_a: CHEBI:35683 ! aryl sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LTYMSROWYAPPGB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.27380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.05032" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:38961 name: 1-phenylethenol namespace: chebi_ontology subset: 3_STAR synonym: "1-phenylethenol" EXACT IUPAC_NAME [IUPAC] xref: CAS:4383-15-7 {source="ChemIDplus"} is_a: CHEBI:33823 ! enol relationship: has_parent_hydride CHEBI:27452 ! styrene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEIIEWOTAHXGKS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.14852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=C)c1ccccc1" xsd:string [Term] id: CHEBI:38975 name: methylbenzene namespace: chebi_ontology def: "Any alkylbenzene that is benzene substituted with one or more methyl groups." [] subset: 3_STAR synonym: "methylbenzenes" RELATED [ChEBI] is_a: CHEBI:38976 ! alkylbenzene [Term] id: CHEBI:38976 name: alkylbenzene namespace: chebi_ontology def: "A monocyclic arene that is benzene substituted with one or more alkyl groups." [] subset: 3_STAR synonym: "alkylbenzene" EXACT [ChEBI] synonym: "alkylbenzenes" RELATED [ChEBI] synonym: "Alkylbenzol" RELATED [ChEBI] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33847 ! monocyclic arene relationship: has_parent_hydride CHEBI:16716 ! benzene [Term] id: CHEBI:38999 name: GABA-gated chloride channel antagonist namespace: chebi_ontology subset: 3_STAR synonym: "GABA-gated chloride channel antagonists" RELATED [ChEBI] is_a: CHEBI:38632 ! membrane transport modulator is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:39000 name: sodium channel modulator namespace: chebi_ontology subset: 3_STAR synonym: "sodium channel modulators" RELATED [ChEBI] is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:39015 name: apolipoprotein namespace: chebi_ontology def: "Protein component on the surface of lipoprotein." [] subset: 3_STAR synonym: "apolipoproteins" RELATED [ChEBI] is_a: CHEBI:13850 ! apoprotein [Term] id: CHEBI:39022 name: inclusion compound namespace: chebi_ontology def: "A complex in which one component (the host) forms a cavity or, in the case of a crystal, a crystal lattice containing spaces in the shape of long tunnels or channels in which molecular entities of a second chemical species (the guest) are located. There is no covalent bonding between guest and host, the attraction being generally due to van der Waals forces." [] subset: 3_STAR synonym: "compose d'inclusion" RELATED [IUPAC] synonym: "compuesto de inclusion" RELATED [IUPAC] synonym: "compuestos de inclusion" RELATED [IUPAC] synonym: "inclusion complex" RELATED [IUPAC] synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC] synonym: "inclusion compounds" RELATED [ChEBI] is_a: CHEBI:50967 ! non-covalently-bound molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39024 name: clathrate compound namespace: chebi_ontology def: "Inclusion compound in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules." [] subset: 3_STAR synonym: "cage compound" RELATED [IUPAC] synonym: "Clathrat" RELATED [ChEBI] synonym: "clathrate" RELATED [IUPAC] synonym: "clathrate compounds" RELATED [ChEBI] synonym: "clathrates" EXACT IUPAC_NAME [IUPAC] synonym: "Clathratverbindung" RELATED [ChEBI] synonym: "clatrato" RELATED [IUPAC] synonym: "clatratos" RELATED [IUPAC] synonym: "compuesto de clatrato" RELATED [ChEBI] synonym: "Klathrat" RELATED [ChEBI] synonym: "Klathratverbindung" RELATED [ChEBI] is_a: CHEBI:39022 ! inclusion compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39025 name: high-density lipoprotein namespace: chebi_ontology def: "A class of lipoproteins of small size (4-13 nm) and dense (greater than 1.063 g/ml) particles. They are synthesized in the liver without a lipid core, accumulate cholesterol esters from peripheral tissues and transport them to the liver for re-utilization or elimination from the body (the reverse cholesterol transport)." [] subset: 3_STAR synonym: "alpha-lipoproteins" RELATED [ChEBI] synonym: "HDL" RELATED [ChEBI] synonym: "high-density lipoproteins" RELATED [ChEBI] is_a: CHEBI:6495 ! lipoprotein relationship: has_part CHEBI:47775 ! high-density lipoprotein cholesterol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39026 name: low-density lipoprotein namespace: chebi_ontology def: "A class of lipoproteins of small size (18-25 nm) and low density (1.019-1.063 g/ml) particles with a core composed mainly of cholesterol esters and smaller amounts of triglycerides. The surface monolayer consists mostly of phospholipids, a single copy of apolipoprotein B-100, and free cholesterol molecules. The main function of LDL is to transport cholesterol and cholesterol esters from the liver. Excessive levels are associated with cardiovascular disease." [] subset: 3_STAR synonym: "beta-lipoproteins" RELATED [ChEBI] synonym: "LDL" RELATED [ChEBI] synonym: "low-density lipoproteins" RELATED [ChEBI] xref: PMID:11082530 {source="Europe PMC"} xref: PMID:15583011 {source="Europe PMC"} xref: PMID:15913955 {source="Europe PMC"} xref: PMID:19349632 {source="Europe PMC"} xref: PMID:28401639 {source="Europe PMC"} xref: PMID:28432662 {source="Europe PMC"} xref: PMID:28792690 {source="Europe PMC"} xref: PMID:28827781 {source="Europe PMC"} xref: PMID:28847800 {source="Europe PMC"} xref: PMID:28859941 {source="Europe PMC"} xref: PMID:28870972 {source="Europe PMC"} xref: Wikipedia:Low-density_lipoprotein is_a: CHEBI:6495 ! lipoprotein relationship: has_part CHEBI:47774 ! low-density lipoprotein cholesterol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39053 name: nitrilotriacetate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "[bis(carboxymethyl)amino]acetate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC] synonym: "H2nta(-)" RELATED [IUPAC] xref: Beilstein:6480945 {source="Beilstein"} is_a: CHEBI:36299 ! tricarboxylic acid monoanion is_a: CHEBI:39054 ! NTA relationship: is_conjugate_acid_of CHEBI:39056 ! nitrilotriacetate(2-) relationship: is_conjugate_base_of CHEBI:44557 ! nitrilotriacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MGFYIUFZLHCRTH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "190.13086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "190.03571" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CN(CC(O)=O)CC([O-])=O" xsd:string [Term] id: CHEBI:39054 name: NTA namespace: chebi_ontology subset: 3_STAR synonym: "nitrilotriacetate" RELATED [ChEBI] is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:35026 ! triethylamine relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:39056 name: nitrilotriacetate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "Hnta(2-)" RELATED [IUPAC] synonym: "hydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36300 ! tricarboxylic acid dianion is_a: CHEBI:39054 ! NTA relationship: is_conjugate_acid_of CHEBI:25548 ! nitrilotriacetate(3-) relationship: is_conjugate_base_of CHEBI:39053 ! nitrilotriacetate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "189.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "189.02734" xsd:string [Term] id: CHEBI:39068 name: cis-chlordane namespace: chebi_ontology subset: 3_STAR synonym: "(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST_Chemistry_WebBook] synonym: "(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC] synonym: "(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Chlordane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2221008 {source="Beilstein"} xref: CAS:5103-71-9 {source="NIST Chemistry WebBook"} is_a: CHEBI:34623 ! chlordane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6Cl8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BIWJNBZANLAXMG-IDTQJTQFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.77624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "405.79777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:39069 name: trans-chlordane namespace: chebi_ontology subset: 3_STAR synonym: "(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene" RELATED [NIST_Chemistry_WebBook] synonym: "(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" RELATED [IUPAC] synonym: "(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Chlordane" RELATED [NIST_Chemistry_WebBook] synonym: "trans-gamma-Chlordane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2221007 {source="Beilstein"} xref: CAS:5103-74-2 {source="NIST Chemistry WebBook"} is_a: CHEBI:34623 ! chlordane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H6Cl8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BIWJNBZANLAXMG-OESJLNMISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "409.77624" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "405.79777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl" xsd:string [Term] id: CHEBI:39087 name: sulfurous acid derivative namespace: chebi_ontology def: "Any sulfur oxoacid derivative derived from sulfurous acid." [] subset: 3_STAR synonym: "sulfurous acid derivative" EXACT [ChEBI] is_a: CHEBI:33424 ! sulfur oxoacid derivative [Term] id: CHEBI:39088 name: sulfite ester namespace: chebi_ontology subset: 3_STAR synonym: "sulfite ester" EXACT [ChEBI] synonym: "sulfite esters" RELATED [ChEBI] is_a: CHEBI:26823 ! sulfites is_a: CHEBI:35701 ! ester [Term] id: CHEBI:39089 name: cyclic sulfite ester namespace: chebi_ontology subset: 3_STAR synonym: "cyclic sulfite ester" EXACT [ChEBI] synonym: "cyclic sulfite esters" RELATED [ChEBI] is_a: CHEBI:39088 ! sulfite ester [Term] id: CHEBI:39090 name: phenylpyrazole insecticide namespace: chebi_ontology subset: 3_STAR synonym: "phenylpyrazole insecticides" RELATED [ChEBI] is_a: CHEBI:26410 ! pyrazoles relationship: has_functional_parent CHEBI:38879 ! 1-phenylpyrazole relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39092 name: organophosphorus nematicide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphorus nematicides" RELATED [ChEBI] is_a: CHEBI:39093 ! organophosphorus pesticide relationship: has_role CHEBI:25491 ! nematicide [Term] id: CHEBI:39093 name: organophosphorus pesticide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphorus pesticides" RELATED [ChEBI] is_a: CHEBI:25710 ! organophosphorus compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39094 name: organophosphate nematicide namespace: chebi_ontology subset: 3_STAR synonym: "organophosphate nematicides" RELATED [ChEBI] is_a: CHEBI:39092 ! organophosphorus nematicide [Term] id: CHEBI:39096 name: alpha-hexachlorocyclohexane namespace: chebi_ontology subset: 3_STAR synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [ChEBI] synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" RELATED [IUPAC] synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane" RELATED [KEGG_COMPOUND] synonym: "alpha-benzene hexachloride" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-BHC" RELATED [ChemIDplus] synonym: "alpha-HCH" RELATED [KEGG_COMPOUND] synonym: "alpha-HCH" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-hexachlorane" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-hexachlorocyclohexane" EXACT [NIST_Chemistry_WebBook] synonym: "alpha-Lindane" RELATED [KEGG_COMPOUND] synonym: "alpha-lindane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1907336 {source="Beilstein"} xref: CAS:319-84-6 {source="KEGG COMPOUND"} xref: CAS:319-84-6 {source="NIST Chemistry WebBook"} xref: CAS:319-84-6 {source="ChemIDplus"} xref: Gmelin:794031 {source="Gmelin"} xref: KEGG:C15214 is_a: CHEBI:24536 ! hexachlorocyclohexane 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 "C6H6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLYXXMFPNIAWKQ-SHFUYGGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.82804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.86007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl" xsd:string [Term] id: CHEBI:39097 name: benzotriazine namespace: chebi_ontology subset: 3_STAR synonym: "benzotriazine" EXACT IUPAC_NAME [IUPAC] xref: CAS:86089-80-7 {source="ChemIDplus"} is_a: CHEBI:35570 ! mancude organic heterobicyclic parent is_a: CHEBI:38180 ! polycyclic heteroarene is_a: CHEBI:50893 ! azaarene is_a: CHEBI:51361 ! benzotriazines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.135" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.04835" xsd:string [Term] id: CHEBI:39100 name: (+)-trans-chrysanthemic acid namespace: chebi_ontology def: "A trans-chrysanthemic acid in which both stereocentres have R configuration." [] subset: 3_STAR synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus] synonym: "(+)-trans-Chrysanthemumsaeure" RELATED [ChEBI] synonym: "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,3R)-chrysanthemic acid" RELATED [ChEBI] synonym: "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "(1R-trans)-chrysanthemic acid" RELATED [ChemIDplus] synonym: "(R,R)-chrysanthemic acid" RELATED [ChEBI] synonym: "chrysanthemic acid d-trans-form" RELATED [ChemIDplus] xref: Beilstein:2043419 {source="ChemIDplus"} xref: Beilstein:4904351 {source="Beilstein"} xref: CAS:10453-89-1 {source="KEGG COMPOUND"} xref: CAS:4638-92-0 {source="ChemIDplus"} xref: KEGG:C09842 xref: KNApSAcK:C00003031 xref: LIPID_MAPS_instance:LMPR0102060001 {source="LIPID MAPS"} xref: PMID:16535302 {source="Europe PMC"} xref: PMID:19778353 {source="Europe PMC"} xref: PMID:22025062 {source="Europe PMC"} xref: PMID:7574629 {source="Europe PMC"} is_a: CHEBI:39101 ! trans-chrysanthemic acid relationship: has_functional_parent CHEBI:143899 ! (R,R)-chrysanthemal relationship: is_conjugate_acid_of CHEBI:143900 ! (R,R)-chrysanthemate relationship: is_enantiomer_of CHEBI:39102 ! (-)-trans-chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O2" 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)/t7-,8+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLOPRKKSAJMMEW-SFYZADRCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.23284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C" xsd:string [Term] id: CHEBI:39101 name: trans-chrysanthemic acid namespace: chebi_ontology subset: 3_STAR synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "chrysanthemic acid dl-trans-form" RELATED [ChemIDplus] synonym: "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "trans-Chrysanthemumsaeure" RELATED [ChEBI] xref: Beilstein:3196385 {source="Beilstein"} xref: CAS:705-16-8 {source="ChemIDplus"} is_a: CHEBI:3680 ! chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string [Term] id: CHEBI:39102 name: (-)-trans-chrysanthemic acid namespace: chebi_ontology subset: 3_STAR synonym: "(-)-trans-chrysanthemic acid" EXACT [ChemIDplus] synonym: "(-)-trans-Chrysanthemumsaeure" RELATED [ChEBI] synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "l-trans-chrysanthemic acid" RELATED [ChemIDplus] xref: Beilstein:1862973 {source="ChemIDplus"} xref: Beilstein:4904352 {source="Beilstein"} xref: CAS:2259-14-5 {source="ChemIDplus"} is_a: CHEBI:39101 ! trans-chrysanthemic acid relationship: is_enantiomer_of CHEBI:39100 ! (+)-trans-chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O2" 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)/t7-,8+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XLOPRKKSAJMMEW-JGVFFNPUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.23284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C" xsd:string [Term] id: CHEBI:39103 name: cis-chrysanthemic acid namespace: chebi_ontology subset: 3_STAR synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "chrysanthemic acid dl-cis-form" RELATED [ChemIDplus] synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" RELATED [ChemIDplus] synonym: "cis-Chrysanthemumsaeure" RELATED [ChEBI] synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3196386 {source="Beilstein"} xref: CAS:2935-23-1 {source="ChemIDplus"} is_a: CHEBI:3680 ! chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.11503" xsd:string [Term] id: CHEBI:39106 name: pyrene namespace: chebi_ontology alt_id: CHEBI:29860 alt_id: CHEBI:34940 def: "An ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system." [] subset: 3_STAR synonym: "benzo[def]phenanthrene" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyrene" RELATED [NIST_Chemistry_WebBook] synonym: "Pyren" RELATED [ChemIDplus] synonym: "Pyrene" EXACT [KEGG_COMPOUND] synonym: "pyrene" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1307225 {source="Beilstein"} xref: CAS:129-00-0 {source="NIST Chemistry WebBook"} xref: CAS:129-00-0 {source="ChemIDplus"} xref: CAS:129-00-0 {source="KEGG COMPOUND"} xref: Chemspider:29153 xref: Gmelin:84203 {source="Gmelin"} xref: HMDB:HMDB0042002 xref: KEGG:C14335 xref: PDBeChem:8P0 xref: PMID:12946434 {source="Europe PMC"} xref: PMID:16256641 {source="Europe PMC"} xref: PMID:16349406 {source="Europe PMC"} xref: PMID:17517702 {source="Europe PMC"} xref: PMID:18428918 {source="Europe PMC"} xref: PMID:18709924 {source="Europe PMC"} xref: PMID:20201423 {source="Europe PMC"} xref: PMID:22143550 {source="Europe PMC"} xref: PMID:22423596 {source="Europe PMC"} xref: PMID:24406158 {source="Europe PMC"} xref: PMID:30515937 {source="Europe PMC"} xref: PMID:30705306 {source="Europe PMC"} xref: PMID:31002512 {source="Europe PMC"} xref: PMID:31267635 {source="Europe PMC"} xref: PMID:31365239 {source="Europe PMC"} xref: PMID:31894420 {source="Europe PMC"} xref: PMID:32202393 {source="Europe PMC"} xref: PMID:32361518 {source="Europe PMC"} xref: PMID:33420172 {source="Europe PMC"} xref: PMID:33475661 {source="Europe PMC"} xref: PMID:33555637 {source="Europe PMC"} xref: PMID:33768634 {source="Europe PMC"} xref: PMID:33871775 {source="Europe PMC"} xref: PMID:7251688 {source="Europe PMC"} xref: PMID:7561049 {source="Europe PMC"} xref: Reaxys:1307225 {source="Reaxys"} xref: Wikipedia:Pyrene is_a: CHEBI:35300 ! ortho- and peri-fused polycyclic arene relationship: has_role CHEBI:39442 ! fluorescent probe 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 "C16H10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BBEAQIROQSPTKN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "202.256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "202.07825" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1" xsd:string [Term] id: CHEBI:39116 name: pyrethroid ester insecticide namespace: chebi_ontology subset: 3_STAR synonym: "pyrethroid ester insecticides" RELATED [ChEBI] is_a: CHEBI:26413 ! pyrethroid insecticide [Term] id: CHEBI:39117 name: trans-allethrin namespace: chebi_ontology subset: 3_STAR synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC] is_a: CHEBI:34572 ! allethrin relationship: has_functional_parent CHEBI:39101 ! trans-chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.409" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.18819" xsd:string [Term] id: CHEBI:39118 name: (+)-trans-allethrin namespace: chebi_ontology subset: 3_STAR synonym: "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester" RELATED [ChemIDplus] synonym: "2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate" RELATED [ChemIDplus] synonym: "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" RELATED [IUPAC] synonym: "d-trans-allethrin" RELATED [ChemIDplus] xref: Beilstein:2702992 {source="Beilstein"} xref: CAS:28057-48-9 {source="ChemIDplus"} xref: PPDB:80 is_a: CHEBI:39117 ! trans-allethrin relationship: has_functional_parent CHEBI:39100 ! (+)-trans-chrysanthemic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCVAOQKBXKSDMS-AQYZNVCMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.40794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.18819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C" xsd:string [Term] id: CHEBI:39123 name: calcium cation namespace: chebi_ontology subset: 3_STAR synonym: "calcium cation" EXACT [ChEBI] synonym: "calcium cations" RELATED [ChEBI] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39124 ! calcium ion property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96259" xsd:string [Term] id: CHEBI:39124 name: calcium ion namespace: chebi_ontology subset: 3_STAR synonym: "calcium ion" EXACT [ChEBI] synonym: "calcium ions" RELATED [ChEBI] is_a: CHEBI:25213 ! metal cation is_a: CHEBI:35155 ! elemental calcium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.96259" xsd:string [Term] id: CHEBI:39127 name: magnesium cation namespace: chebi_ontology def: "Any magnesium ion that is positively charged." [] subset: 3_STAR synonym: "magnesium cation" EXACT [ChEBI] is_a: CHEBI:33513 ! alkaline earth cation is_a: CHEBI:39128 ! magnesium ion property_value: http://purl.obolibrary.org/obo/chebi/formula "Mg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.305" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "23.98504" xsd:string [Term] id: CHEBI:39128 name: magnesium ion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33973 ! elemental magnesium [Term] id: CHEBI:39141 name: Bronsted acid namespace: chebi_ontology def: "A molecular entity capable of donating a hydron to an acceptor (Bronsted base)." [] subset: 3_STAR synonym: "acide de Bronsted" RELATED [IUPAC] synonym: "Bronsted acid" EXACT IUPAC_NAME [IUPAC] synonym: "Bronsted-Saeure" RELATED [ChEBI] synonym: "donneur d'hydron" RELATED [IUPAC] synonym: "hydron donor" RELATED [IUPAC] is_a: CHEBI:17891 ! donor is_a: CHEBI:37527 ! acid [Term] id: CHEBI:39142 name: Bronsted base namespace: chebi_ontology def: "A molecular entity capable of accepting a hydron from a donor (Bronsted acid)." [] subset: 3_STAR synonym: "accepteur d'hydron" RELATED [IUPAC] synonym: "base de Bronsted" RELATED [IUPAC] synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC] synonym: "Bronsted-Base" RELATED [ChEBI] synonym: "hydron acceptor" RELATED [IUPAC] is_a: CHEBI:15339 ! acceptor is_a: CHEBI:22695 ! base [Term] id: CHEBI:39143 name: Lewis acid is_a: CHEBI:15339 ! acceptor is_a: CHEBI:37527 ! acid [Term] id: CHEBI:39144 name: Lewis base namespace: chebi_ontology def: "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct." [] subset: 3_STAR synonym: "base de Lewis" RELATED [IUPAC] synonym: "donneur d'une paire d'electrons" RELATED [ChEBI] synonym: "electron donor" RELATED [ChEBI] synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC] synonym: "Lewis-Base" RELATED [ChEBI] is_a: CHEBI:17891 ! donor is_a: CHEBI:22695 ! base [Term] id: CHEBI:39146 name: trichostatin namespace: chebi_ontology subset: 3_STAR synonym: "trichostatin" EXACT [ChEBI] synonym: "trichostatins" RELATED [ChEBI] is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:39154 name: chlorocyclohexane namespace: chebi_ontology def: "Any chlorocycloalkane that is cyclohexane substituted by at least one chlorine group." [] subset: 3_STAR is_a: CHEBI:39155 ! chlorocycloalkane relationship: has_parent_hydride CHEBI:29005 ! cyclohexane [Term] id: CHEBI:39155 name: chlorocycloalkane namespace: chebi_ontology def: "A chlorohydrocarbon that is any cycloalkane substituted by at least one chloro group." [] subset: 3_STAR synonym: "chlorocycloalkanes" RELATED [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:39157 name: trichostatic acid namespace: chebi_ontology subset: 3_STAR synonym: "(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid" RELATED [ChemIDplus] synonym: "(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "trichostatic acid" EXACT [ChemIDplus] xref: Beilstein:2386556 {source="Beilstein"} xref: CAS:114127-17-2 {source="ChemIDplus"} is_a: CHEBI:35983 ! 7-oxo monocarboxylic acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H21NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKEITMNFEJHFCX-WKWSCTOISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.35358" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.15214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" xsd:string [Term] id: CHEBI:39158 name: (R)-trichostatic acid namespace: chebi_ontology subset: 3_STAR synonym: "(+)-trichostatic acid" RELATED [ChEBI] synonym: "(+)-Trichostatsaeure" RELATED [ChEBI] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5284073 {source="Beilstein"} xref: Beilstein:6893749 {source="Beilstein"} is_a: CHEBI:39157 ! trichostatic acid relationship: is_enantiomer_of CHEBI:39159 ! (S)-trichostatic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H21NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKEITMNFEJHFCX-QEQCGCAPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.35358" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.15214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" xsd:string [Term] id: CHEBI:39159 name: (S)-trichostatic acid namespace: chebi_ontology subset: 3_STAR synonym: "(-)-trichostatic acid" RELATED [ChEBI] synonym: "(-)-Trichostatsaeure" RELATED [ChEBI] synonym: "(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5284074 {source="Beilstein"} is_a: CHEBI:39157 ! trichostatic acid relationship: is_enantiomer_of CHEBI:39158 ! (R)-trichostatic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H21NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKEITMNFEJHFCX-LEJRBOCMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "287.35358" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "287.15214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O" xsd:string [Term] id: CHEBI:39161 name: 1,1,1-trichloro-2,2-diphenylethane namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" RELATED [ChemIDplus] synonym: "1,1,1-trichloro-2,2-diphenylethane" EXACT [ChemIDplus] synonym: "1,1-diphenyl-2,2,2-trichloroethane" RELATED [ChemIDplus] synonym: "2,2-diphenyl-1,1,1-trichloroethane" RELATED [ChemIDplus] synonym: "DPE" RELATED [ChemIDplus] synonym: "DPT" RELATED [ChemIDplus] xref: Beilstein:1963701 {source="ChemIDplus"} xref: CAS:2971-22-4 {source="ChemIDplus"} xref: CAS:2971-22-4 {source="NIST Chemistry WebBook"} is_a: CHEBI:36683 ! organochlorine compound relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H11Cl3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZADGQTHIZZOKGE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "285.59524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "283.99263" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:39162 name: (R)-nicotine namespace: chebi_ontology def: "A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration." [] subset: 3_STAR synonym: "(+)-nicotine" RELATED [ChemIDplus] synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" RELATED [ChemIDplus] synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC] synonym: "d-nicotine" RELATED [ChemIDplus] synonym: "pseudonicotine" RELATED [ChemIDplus] xref: Beilstein:4666243 "ChemIDplus" xref: Beilstein:4666243 {source="ChemIDplus"} xref: Beilstein:82110 "Beilstein" xref: Beilstein:82110 {source="Beilstein"} xref: CAS:25162-00-9 "ChemIDplus" xref: CAS:25162-00-9 {source="ChemIDplus"} xref: KEGG:C16386 is_a: CHEBI:138000 ! 3-(1-methylpyrrolidin-2-yl)pyridine relationship: is_conjugate_base_of CHEBI:79008 ! (R)-nicotinium(1+) relationship: is_enantiomer_of CHEBI:17688 ! (S)-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-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNICXCGAKADSCV-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.23160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.11570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CCC[C@@H]1c1cccnc1" xsd:string [Term] id: CHEBI:39163 name: acetamiprid namespace: chebi_ontology def: "A carboxamidine that is acetamidine in which the amino hydrogens are substituted by a (6-chloropyridin-3-yl)methyl and a methyl group while the hydrogen attached to the imino nitrogen is replaced by a cyano group." [] subset: 3_STAR synonym: "N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus] synonym: "N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8546705 {source="Beilstein"} xref: CAS:160430-64-8 {source="ChemIDplus"} xref: PMID:24620941 {source="Europe PMC"} xref: PMID:24840877 {source="Europe PMC"} xref: PMID:25373182 {source="Europe PMC"} xref: Reaxys:8546705 {source="Reaxys"} is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:39172 ! monochloropyridine relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine relationship: has_role CHEBI:25540 ! neonicotinoid insectide 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 "C10H11ClN4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCXDHFDTOYPNIE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.67400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" xsd:string [Term] id: CHEBI:39164 name: (E)-acetamiprid namespace: chebi_ontology def: "The (E)-stereoisomer of acetamiprid." [] subset: 3_STAR synonym: "(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide" RELATED [ChemIDplus] synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" RELATED [ChemIDplus] synonym: "Acetamiprid" RELATED [ChemIDplus] xref: Beilstein:8315700 {source="Beilstein"} xref: CAS:135410-20-7 {source="KEGG COMPOUND"} xref: CAS:135410-20-7 {source="ChemIDplus"} xref: KEGG:C18507 xref: Pesticides:acetamiprid {source="Alan Wood's Pesticides"} xref: PPDB:11 xref: Reaxys:8315700 {source="Reaxys"} xref: Wikipedia:Acetamiprid is_a: CHEBI:39163 ! acetamiprid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClN4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCXDHFDTOYPNIE-RIYZIHGNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.67400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N" xsd:string [Term] id: CHEBI:39165 name: (Z)-acetamiprid namespace: chebi_ontology subset: 3_STAR synonym: "(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8409860 {source="Beilstein"} is_a: CHEBI:39163 ! acetamiprid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClN4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WCXDHFDTOYPNIE-ZSOIEALJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.67400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06722" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1ccc(Cl)nc1)C(\\C)=N/C#N" xsd:string [Term] id: CHEBI:39166 name: tetramine namespace: chebi_ontology def: "Any polyamine that contains four amino groups." [] subset: 3_STAR synonym: "tetra-amine" RELATED [ChEBI] synonym: "tetra-amines" RELATED [ChEBI] synonym: "tetraamine" RELATED [ChEBI] synonym: "tetraamines" RELATED [ChEBI] synonym: "tetramines" RELATED [ChEBI] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:39168 name: (E)-imidacloprid namespace: chebi_ontology def: "The E-isomer of imidacloprid." [] subset: 3_STAR synonym: "(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8069674 {source="Beilstein"} xref: CAS:138261-41-3 {source="ChemIDplus"} xref: CAS:138261-41-3 {source="NIST Chemistry WebBook"} xref: KEGG:C11110 xref: PDBeChem:IM4 xref: Pesticides:imidacloprid {source="Alan Wood's Pesticides"} xref: PMID:18338186 {source="Europe PMC"} xref: PMID:18477694 {source="Europe PMC"} xref: PMID:25267717 {source="Europe PMC"} xref: PPDB:397 xref: VSDB:397 is_a: CHEBI:5870 ! imidacloprid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10ClN5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWTYJOPNNQFBPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.05230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)\\N=C1/NCCN1CC1=CC=C(Cl)N=C1" xsd:string [Term] id: CHEBI:39169 name: (Z)-imidacloprid namespace: chebi_ontology def: "The Z-isomer of imidacloprid." [] subset: 3_STAR synonym: "(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8323128 {source="Beilstein"} is_a: CHEBI:5870 ! imidacloprid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10ClN5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWTYJOPNNQFBPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.66100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.05230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)\\N=C1\\NCCN1Cc1ccc(Cl)nc1" xsd:string [Term] id: CHEBI:39172 name: monochloropyridine namespace: chebi_ontology def: "A chloropyridine in which only one chlorine is attached to the pyridine ring." [] subset: 3_STAR synonym: "chloropyridine" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:39173 ! chloropyridine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4ClN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "113.545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.00323" xsd:string [Term] id: CHEBI:39173 name: chloropyridine namespace: chebi_ontology def: "Compounds containing a pyridine nucleus substituted with one or more chlorine atoms." [] subset: 3_STAR synonym: "chloropyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:39174 name: 2-chloropyridine namespace: chebi_ontology subset: 3_STAR synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-chloropyridine" RELATED [NIST_Chemistry_WebBook] synonym: "o-chloropyridine" RELATED [ChemIDplus] xref: Beilstein:105788 {source="Beilstein"} xref: CAS:109-09-1 {source="NIST Chemistry WebBook"} xref: CAS:109-09-1 {source="ChemIDplus"} xref: Gmelin:130818 {source="Gmelin"} is_a: CHEBI:39172 ! monochloropyridine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H4ClN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKDGRDCXVWSXDC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "113.54470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.00323" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccccn1" xsd:string [Term] id: CHEBI:39175 name: thiacloprid namespace: chebi_ontology alt_id: CHEBI:90201 def: "A nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen." [] subset: 3_STAR synonym: "(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide" RELATED [ChemIDplus] synonym: "Calypso" RELATED [ChemIDplus] synonym: "Thiacloprid" EXACT [ChemIDplus] synonym: "{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8553379 {source="Beilstein"} xref: CAS:111988-49-9 {source="ChemIDplus"} xref: KEGG:C18512 xref: Patent:CN103404532 xref: Patent:PT1715743 xref: PDBeChem:TH4 xref: PMID:19937322 {source="Europe PMC"} xref: PMID:22677783 {source="Europe PMC"} xref: Reaxys:8553379 {source="Reaxys"} is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35622 ! thiazolidines is_a: CHEBI:39172 ! monochloropyridine relationship: has_functional_parent CHEBI:16698 ! cyanamide relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine relationship: has_role CHEBI:25540 ! neonicotinoid insectide 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 "C10H9ClN4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOKKPVIRMVDYPB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.72412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.02365" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(CN2CCSC2=NC#N)cn1" xsd:string [Term] id: CHEBI:39176 name: (Z)-thiacloprid namespace: chebi_ontology def: "The (Z)-stereoisomer of thiacloprid." [] subset: 3_STAR synonym: "{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8983861 {source="Beilstein"} xref: CAS:111988-49-9 {source="KEGG COMPOUND"} xref: KEGG:C18512 xref: PDBeChem:TH4 xref: Pesticides:thiacloprid {source="Alan Wood's Pesticides"} xref: PPDB:630 xref: Wikipedia:Thiacloprid is_a: CHEBI:39175 ! thiacloprid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H9ClN4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOKKPVIRMVDYPB-UVTDQMKNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.72412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.02365" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(CN2CCS\\C2=N/C#N)cn1" xsd:string [Term] id: CHEBI:39177 name: (E)-clothianidin namespace: chebi_ontology def: "A clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety." [] subset: 3_STAR synonym: "(E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine" RELATED [ChemIDplus] synonym: "Clothianidin" RELATED [ChemIDplus] xref: Beilstein:8620724 {source="Beilstein"} xref: CAS:205510-53-8 {source="ChemIDplus"} xref: CAS:210880-92-5 {source="ChemIDplus"} xref: CAS:210880-92-5 {source="KEGG COMPOUND"} xref: KEGG:C18508 xref: PDBeChem:CT4 xref: PPDB:171 is_a: CHEBI:39178 ! clothianidin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8ClN5O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGOOBECODWQEAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.67800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.00872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN\\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O" xsd:string [Term] id: CHEBI:39178 name: clothianidin namespace: chebi_ontology def: "An N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3." [] subset: 3_STAR synonym: "1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "CLO" RELATED [ChEBI] xref: Beilstein:9196326 {source="Beilstein"} xref: KEGG:C18508 xref: PDBeChem:CT4 xref: Pesticides:clothianidin {source="Alan Wood's Pesticides"} xref: PMID:19583978 {source="Europe PMC"} xref: PMID:20824681 {source="Europe PMC"} xref: PMID:20873771 {source="Europe PMC"} xref: PMID:21404859 {source="Europe PMC"} xref: PMID:21510196 {source="Europe PMC"} xref: PMID:21538459 {source="Europe PMC"} xref: PMID:22025502 {source="Europe PMC"} xref: PMID:22076810 {source="Europe PMC"} xref: PMID:22083888 {source="Europe PMC"} xref: PMID:22235278 {source="Europe PMC"} xref: PMID:22253863 {source="Europe PMC"} xref: PMID:22286500 {source="Europe PMC"} xref: PMID:22290809 {source="Europe PMC"} xref: PMID:22311678 {source="Europe PMC"} xref: PMID:22431174 {source="Europe PMC"} xref: PMID:22459421 {source="Europe PMC"} xref: PMID:25828917 {source="Europe PMC"} xref: PMID:25835428 {source="Europe PMC"} xref: PMID:25839080 {source="Europe PMC"} xref: Reaxys:9196326 {source="Reaxys"} xref: Wikipedia:Clothianidin is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazoles is_a: CHEBI:84773 ! 2-nitroguanidine derivative relationship: has_functional_parent CHEBI:39187 ! 2-chlorothiazole relationship: has_role CHEBI:25540 ! neonicotinoid insectide 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 "C6H8ClN5O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGOOBECODWQEAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.67800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "249.00872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O" xsd:string [Term] id: CHEBI:39179 name: nitroguanidine namespace: chebi_ontology def: "An N-nitro compound that is guanidine in which one of the hydrogens is replaced by a nitro group. It can exist in distinct tautomeric forms, as 1-nitroguanidine (a nitroimine) or 2-nitroguanidine (a nitroamine); in both solid and in solution, the nitroimine form predominates." [] subset: 3_STAR synonym: "nitroguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "picrite" RELATED [NIST_Chemistry_WebBook] xref: CAS:556-88-7 {source="ChemIDplus"} xref: CAS:556-88-7 {source="NIST Chemistry WebBook"} xref: Wikipedia:Nitroguanidine is_a: CHEBI:38780 ! N-nitro compound relationship: has_functional_parent CHEBI:42820 ! guanidine relationship: has_functional_parent CHEBI:616459 ! carbamimidoylazanium relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.03343" xsd:string [Term] id: CHEBI:39180 name: 1-nitroguanidine namespace: chebi_ontology subset: 3_STAR synonym: "1-nitroguanidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1756640 {source="Beilstein"} xref: Gmelin:164455 {source="Gmelin"} is_a: CHEBI:39179 ! nitroguanidine is_a: CHEBI:64708 ! one-carbon compound relationship: is_tautomer_of CHEBI:39181 ! 2-nitroguanidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IDCPFAYURAQKDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.03343" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)N[N+]([O-])=O" xsd:string [Term] id: CHEBI:39181 name: 2-nitroguanidine namespace: chebi_ontology subset: 3_STAR synonym: "2-nitroguanidine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1853934 {source="Beilstein"} is_a: CHEBI:39179 ! nitroguanidine is_a: CHEBI:64708 ! one-carbon compound relationship: is_tautomer_of CHEBI:39180 ! 1-nitroguanidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IDCPFAYURAQKDZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.06810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.03343" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=N[N+]([O-])=O" xsd:string [Term] id: CHEBI:39185 name: thiamethoxam namespace: chebi_ontology def: "An oxadiazane that is tetrahydro-N-nitro-4H-1,3,5-oxadiazin-4-imine bearing (2-chloro-1,3-thiazol-5-yl)methyl and methyl substituents at positions 3 and 5 respectively." [] subset: 3_STAR synonym: "3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine" RELATED [ChemIDplus] synonym: "3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC] synonym: "Thiamethoxam" EXACT [ChemIDplus] synonym: "TMX" RELATED [ChEBI] xref: Beilstein:8555232 {source="Beilstein"} xref: CAS:153719-23-4 {source="ChemIDplus"} xref: KEGG:C18513 xref: Pesticides:thiamethoxam {source="Alan Wood's Pesticides"} xref: PMID:11695183 {source="Europe PMC"} xref: PMID:12075996 {source="Europe PMC"} xref: PMID:15716476 {source="Europe PMC"} xref: PMID:15716477 {source="Europe PMC"} xref: PMID:16652252 {source="Europe PMC"} xref: PMID:19459179 {source="Europe PMC"} xref: PMID:19481804 {source="Europe PMC"} xref: PMID:21681919 {source="Europe PMC"} xref: PMID:21713483 {source="Europe PMC"} xref: PMID:21870159 {source="Europe PMC"} xref: PMID:22065124 {source="Europe PMC"} xref: PMID:22404231 {source="Europe PMC"} xref: PMID:22461498 {source="Europe PMC"} xref: PMID:22489844 {source="Europe PMC"} xref: PMID:24700817 {source="Europe PMC"} xref: PMID:25132224 {source="Europe PMC"} xref: PMID:25348589 {source="Europe PMC"} xref: PMID:25528611 {source="Europe PMC"} xref: PMID:25529677 {source="Europe PMC"} xref: PMID:25626153 {source="Europe PMC"} xref: PMID:25655818 {source="Europe PMC"} xref: PMID:25710849 {source="Europe PMC"} xref: PMID:25825679 {source="Europe PMC"} xref: PMID:25884469 {source="Europe PMC"} xref: PPDB:631 xref: Reaxys:8555232 {source="Reaxys"} xref: Wikipedia:Thiamethoxam is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazoles is_a: CHEBI:48898 ! oxadiazane is_a: CHEBI:84773 ! 2-nitroguanidine derivative relationship: has_functional_parent CHEBI:39187 ! 2-chlorothiazole relationship: has_role CHEBI:22583 ! antifeedant relationship: has_role CHEBI:25540 ! neonicotinoid insectide relationship: has_role CHEBI:35703 ! xenobiotic 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 "C8H10ClN5O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NWWZPOKUUAIXIW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.71500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "291.01929" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O" xsd:string [Term] id: CHEBI:39186 name: (E)-thiamethoxam namespace: chebi_ontology subset: 3_STAR synonym: "(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8491021 {source="Beilstein"} xref: CAS:153719-23-4 {source="KEGG COMPOUND"} xref: KEGG:C18513 is_a: CHEBI:39185 ! thiamethoxam property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10ClN5O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NWWZPOKUUAIXIW-DHZHZOJOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "291.71500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "291.01929" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1COCN(Cc2cnc(Cl)s2)\\C1=N\\[N+]([O-])=O" xsd:string [Term] id: CHEBI:39187 name: 2-chlorothiazole namespace: chebi_ontology subset: 3_STAR synonym: "2-chloro-1,3-thiazole" EXACT IUPAC_NAME [IUPAC] synonym: "2-chlorothiazole" EXACT [ChemIDplus] xref: Beilstein:105723 {source="Beilstein"} xref: CAS:3034-52-4 {source="ChemIDplus"} is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:38418 ! 1,3-thiazoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2ClNS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLEYVGWAORGTIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.57342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.95965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1nccs1" xsd:string [Term] id: CHEBI:39189 name: organosulfur pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33261 ! organosulfur compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39192 name: dithiolanes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:39208 name: antibiotic insecticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39209 name: macrolide insecticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39221 ! macrolide pesticide relationship: has_role CHEBI:39208 ! antibiotic insecticide [Term] id: CHEBI:39213 name: avermectin insecticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39209 ! macrolide insecticide is_a: CHEBI:39220 ! avermectin pesticide [Term] id: CHEBI:39214 name: abamectin namespace: chebi_ontology def: "Mixture of 80% avermectin B1a and 20% avermectin B1b." [] subset: 3_STAR synonym: "Abamectin" EXACT [ChemIDplus] synonym: "Agri-Mek" RELATED [ChemIDplus] synonym: "avermectin B1" RELATED [ChemIDplus] synonym: "Avid" RELATED [ChemIDplus] synonym: "MK 936" RELATED [ChemIDplus] synonym: "Zephyr" RELATED [ChemIDplus] xref: CAS:71751-41-2 {source="ChemIDplus"} is_a: CHEBI:39213 ! avermectin insecticide is_a: CHEBI:39219 ! avermectin acaricide is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:29534 ! avermectin B1a relationship: has_part CHEBI:29537 ! avermectin B1b relationship: has_role CHEBI:39217 ! antibiotic nematicide [Term] id: CHEBI:39215 name: antibiotic pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25944 ! pesticide is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:39216 name: antibiotic acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22153 ! acaricide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39217 name: antibiotic nematicide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25491 ! nematicide is_a: CHEBI:39215 ! antibiotic pesticide [Term] id: CHEBI:39218 name: macrolide acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39221 ! macrolide pesticide relationship: has_role CHEBI:39216 ! antibiotic acaricide [Term] id: CHEBI:39219 name: avermectin acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39218 ! macrolide acaricide is_a: CHEBI:39220 ! avermectin pesticide [Term] id: CHEBI:39220 name: avermectin pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39221 ! macrolide pesticide [Term] id: CHEBI:39221 name: macrolide pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25105 ! macrolide antibiotic [Term] id: CHEBI:39226 name: chlorocarbon namespace: chebi_ontology def: "Compounds consisting wholly of chlorine and carbon." [] subset: 3_STAR synonym: "chlorocarbon" EXACT [ChEBI] synonym: "chlorocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "chlorocarbons" RELATED [ChEBI] is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:39227 name: hexachloroethane namespace: chebi_ontology def: "A member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups." [] subset: 3_STAR synonym: "1,1,1,2,2,2-hexachloroethane" RELATED [ChemIDplus] synonym: "C2Cl6" RELATED [IUPAC] synonym: "carbon hexachloride" RELATED [NIST_Chemistry_WebBook] synonym: "Hexachloraethan" RELATED [ChEBI] synonym: "Hexachlorethan" RELATED [ChEBI] synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "perchloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "R-110" RELATED [ChEBI] xref: Beilstein:1740341 {source="ChemIDplus"} xref: CAS:67-72-1 {source="KEGG COMPOUND"} xref: CAS:67-72-1 {source="NIST Chemistry WebBook"} xref: CAS:67-72-1 {source="ChemIDplus"} xref: Gmelin:26648 {source="Gmelin"} xref: KEGG:C19248 xref: MetaCyc:HEXACHLOROETHANE xref: Patent:CN103086839 xref: Patent:CN202185170 xref: PMID:12169420 {source="Europe PMC"} xref: PMID:12695780 {source="Europe PMC"} xref: PMID:21852846 {source="Europe PMC"} xref: PMID:23942782 {source="Europe PMC"} xref: Reaxys:1740341 {source="Reaxys"} xref: Wikipedia:Hexachloroethane is_a: CHEBI:36016 ! chloroethanes is_a: CHEBI:39226 ! chlorocarbon 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 "C2Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHHHONWQHHHLTI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.73760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.81312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)(Cl)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:39258 name: diphenyl ether namespace: chebi_ontology def: "An aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla." [] subset: 3_STAR synonym: "1,1'-oxybis(benzene)" RELATED [ChemIDplus] synonym: "1,1'-oxybisbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "diphenyl ether" EXACT [NIST_Chemistry_WebBook] synonym: "diphenyl oxide" RELATED [ChemIDplus] synonym: "Diphenylaether" RELATED [ChEBI] synonym: "Diphenylether" RELATED [ChEBI] synonym: "Diphenyloxid" RELATED [ChEBI] synonym: "oxybisbenzene" RELATED [ChemIDplus] synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC] synonym: "phenyl ether" RELATED [ChemIDplus] xref: Beilstein:1364620 {source="ChemIDplus"} xref: CAS:101-84-8 {source="ChemIDplus"} xref: CAS:101-84-8 {source="NIST Chemistry WebBook"} xref: Gmelin:165477 {source="Gmelin"} xref: HMDB:HMDB0034446 xref: Reaxys:1364620 {source="Reaxys"} xref: Wikipedia:Diphenyl_ether is_a: CHEBI:35618 ! aromatic ether 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 "C12H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "USIUVYZYUHIAEV-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 "O(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:39259 name: pyrethroid ester acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39262 name: phenoxyphenol namespace: chebi_ontology subset: 3_STAR synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:39258 ! diphenyl ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.06808" xsd:string [Term] id: CHEBI:39264 name: 4-phenoxyphenol namespace: chebi_ontology subset: 3_STAR synonym: "4-hydroxydiphenyl ether" RELATED [ChemIDplus] synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC] synonym: "p-hydroxydiphenyl ether" RELATED [ChemIDplus] synonym: "p-phenoxyphenol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2047182 {source="Beilstein"} xref: CAS:831-82-3 {source="ChemIDplus"} xref: CAS:831-82-3 {source="NIST Chemistry WebBook"} xref: Gmelin:604158 {source="Gmelin"} is_a: CHEBI:39262 ! phenoxyphenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSBDGXGICLIJGD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "186.20660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "186.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(Oc2ccccc2)cc1" xsd:string [Term] id: CHEBI:39268 name: dibenzothiazepine namespace: chebi_ontology subset: 3_STAR synonym: "dibenzothiazepines" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:39275 name: bromomethane namespace: chebi_ontology def: "A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae." [] subset: 3_STAR synonym: "Brommethan" RELATED [ChEBI] synonym: "BROMOMETHANE" EXACT [PDBeChem] synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC] synonym: "bromomethane" EXACT [UniProt] synonym: "CH3Br" RELATED [IUPAC] synonym: "Embafume" RELATED [ChemIDplus] synonym: "MeBr" RELATED [IUPAC] synonym: "methyl bromide" RELATED [NIST_Chemistry_WebBook] synonym: "Methylbromid" RELATED [NIST_Chemistry_WebBook] synonym: "Monobrommethan" RELATED [ChEBI] synonym: "monobromomethane" RELATED [ChemIDplus] xref: Beilstein:1209223 {source="Beilstein"} xref: CAS:74-83-9 {source="NIST Chemistry WebBook"} xref: CAS:74-83-9 {source="KEGG COMPOUND"} xref: CAS:74-83-9 {source="ChemIDplus"} xref: FooDB:FDB008126 xref: Gmelin:916 {source="Gmelin"} xref: HMDB:HMDB0031524 xref: KEGG:C18447 xref: MetaCyc:CPD-12221 xref: PDBeChem:BMM xref: PMID:11878373 {source="Europe PMC"} xref: PMID:17265727 {source="Europe PMC"} xref: PMID:18853797 {source="Europe PMC"} xref: PMID:23800997 {source="Europe PMC"} xref: PMID:28614932 {source="Europe PMC"} xref: PMID:31832645 {source="Europe PMC"} xref: PMID:32067016 {source="Europe PMC"} xref: PMID:32245114 {source="Europe PMC"} xref: PMID:32745138 {source="Europe PMC"} xref: PPDB:462 xref: Reaxys:1209223 {source="Reaxys"} xref: Wikipedia:Bromomethane is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:25253 ! methyl halides is_a: CHEBI:39278 ! bromomethanes relationship: has_role CHEBI:39277 ! fumigant insecticide relationship: has_role CHEBI:76507 ! marine 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 "CH3Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3Br/c1-2/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GZUXJHMPEANEGY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.93852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.94181" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])([H])Br" xsd:string [Term] id: CHEBI:39276 name: fumigant namespace: chebi_ontology def: "A volatile or volatilizable chemical compound utilized for control of pests in buildings, soil, grain, as well as during processing of goods to be imported or exported to prevent transfer of exotic organisms." [] subset: 3_STAR synonym: "fumigant pesticide" RELATED [ChEBI] synonym: "fumigants" RELATED [ChEBI] xref: Wikipedia:Fumigation is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:39277 name: fumigant insecticide namespace: chebi_ontology subset: 3_STAR synonym: "fumigant insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide is_a: CHEBI:39276 ! fumigant [Term] id: CHEBI:39278 name: bromomethanes namespace: chebi_ontology def: "A halomethane that is methane in which one or more hydrogens has been replaced by bromine." [] subset: 3_STAR is_a: CHEBI:22929 ! bromoalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39279 name: halomethane namespace: chebi_ontology def: "A haloalkane that is methane in which one (or more) of the hydrogens have been replaced by a halogen atom/halogen atoms." [] subset: 3_STAR synonym: "halomethane" EXACT [ChEBI] synonym: "halomethanes" RELATED [ChEBI] is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:64708 ! one-carbon compound relationship: has_parent_hydride CHEBI:16183 ! methane [Term] id: CHEBI:39281 name: fluoromethanes namespace: chebi_ontology def: "A halomethane that is methane in which one or more hydrogens has been replaced by fluorine." [] subset: 3_STAR is_a: CHEBI:24067 ! fluoroalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39282 name: iodomethane namespace: chebi_ontology def: "A member of the class of iodomethanes that is methane in which one of the hydrogens is replaced by iodine." [] subset: 3_STAR synonym: "CH3I" RELATED [IUPAC] synonym: "Iodmethan" RELATED [ChEBI] synonym: "iodomethane" EXACT [UniProt] synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC] synonym: "Jod-methan" RELATED [NIST_Chemistry_WebBook] synonym: "MeI" RELATED [IUPAC] synonym: "methyl iodide" RELATED [ChemIDplus] synonym: "Methyliodid" RELATED [ChEBI] synonym: "Methyljodid" RELATED [NIST_Chemistry_WebBook] synonym: "Monoiodmethan" RELATED [ChEBI] synonym: "monoiodomethane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:969135 {source="Beilstein"} xref: CAS:74-88-4 {source="KEGG COMPOUND"} xref: CAS:74-88-4 {source="NIST Chemistry WebBook"} xref: CAS:74-88-4 {source="ChemIDplus"} xref: Gmelin:1233 {source="Gmelin"} xref: KEGG:C18448 xref: PMID:19806715 {source="Europe PMC"} xref: PMID:8750905 {source="Europe PMC"} xref: PPDB:1233 xref: Reaxys:969135 {source="Reaxys"} xref: Wikipedia:Iodomethane is_a: CHEBI:25253 ! methyl halides is_a: CHEBI:39284 ! iodomethanes relationship: has_role CHEBI:39277 ! fumigant insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3I/c1-2/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INQOMBQAUSQDDS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "141.93899" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "141.92795" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])([H])I" xsd:string [Term] id: CHEBI:39284 name: iodomethanes namespace: chebi_ontology def: "A halomethane that is methane in which one or more hydrogens has been replaced by iodine." [] subset: 3_STAR is_a: CHEBI:37757 ! iodoalkane is_a: CHEBI:39279 ! halomethane [Term] id: CHEBI:39285 name: chloropicrin is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:64708 ! one-carbon compound [Term] id: CHEBI:39287 name: sulfuryl difluoride namespace: chebi_ontology subset: 3_STAR synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "difluorodioxosulfur" RELATED [IUPAC] synonym: "SF2O2" RELATED [IUPAC] synonym: "SO2F2" RELATED [NIST_Chemistry_WebBook] synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC] synonym: "sulfonyl fluoride" RELATED [NIST_Chemistry_WebBook] synonym: "sulfur difluoride dioxide" RELATED [ChemIDplus] synonym: "sulfur dioxide difluoride" RELATED [NIST_Chemistry_WebBook] synonym: "sulfuric oxyfluoride" RELATED [NIST_Chemistry_WebBook] synonym: "sulfuryl difluoride" EXACT [NIST_Chemistry_WebBook] synonym: "sulfuryl fluoride" RELATED [ChemIDplus] synonym: "Sulfurylfluorid" RELATED [ChEBI] synonym: "sulphuryl difluoride" RELATED [ChemIDplus] synonym: "sulphuryl fluoride" RELATED [NIST_Chemistry_WebBook] xref: CAS:2699-79-8 {source="ChemIDplus"} xref: CAS:2699-79-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2095 {source="Gmelin"} xref: PPDB:1569 is_a: CHEBI:39443 ! sulfuryl halide relationship: has_role CHEBI:39277 ! fumigant insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "F2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/F2O2S/c1-5(2,3)4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OBTWBSRJZRCYQV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.06161" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.95871" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FS(F)(=O)=O" xsd:string [Term] id: CHEBI:39288 name: hexafluoroaluminate(3-) namespace: chebi_ontology subset: 3_STAR synonym: "(OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus] synonym: "[AlF6](3-)" RELATED [MolBase] synonym: "AlF6(3-)" RELATED [ChEBI] synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:21340-03-4 {source="ChemIDplus"} xref: Gmelin:68810 {source="Gmelin"} xref: MolBase:790 is_a: CHEBI:36668 ! aluminium coordination entity is_a: CHEBI:51528 ! perfluorometallate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AlF6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SEGUCIUJQMRTGG-UHFFFAOYSA-H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.97196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.97360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "F[Al-3](F)(F)(F)(F)F" xsd:string [Term] id: CHEBI:39289 name: trisodium hexafluoroaluminate namespace: chebi_ontology subset: 3_STAR synonym: "Aluminum sodium fluoride" RELATED [KEGG_COMPOUND] synonym: "aluminum trisodium hexafluoride" RELATED [ChemIDplus] synonym: "Na3[AlF6]" RELATED [IUPAC] synonym: "Na3AlF6" RELATED [IUPAC] synonym: "sodium aluminum fluoride" RELATED [ChemIDplus] synonym: "sodium aluminum hexafluoride" RELATED [ChemIDplus] synonym: "sodium fluoroaluminate(3-)" RELATED [ChemIDplus] synonym: "sodium hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium hexafluoridoaluminate(III)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium hexafluoroaluminate" RELATED [ChemIDplus] synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" RELATED [ChemIDplus] synonym: "trisodium aluminum hexafluoride" RELATED [ChemIDplus] synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC] synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus] synonym: "trisodium hexafluoroaluminate(3-)" RELATED [ChemIDplus] xref: BPDB:2543 xref: CAS:13775-53-6 {source="ChemIDplus"} xref: CAS:15096-52-3 {source="KEGG COMPOUND"} xref: KEGG:C18816 is_a: CHEBI:38702 ! inorganic sodium salt is_a: CHEBI:51531 ! perfluorometallate salt relationship: has_part CHEBI:39288 ! hexafluoroaluminate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AlF6Na3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "REHXRBDMVPYGJX-UHFFFAOYSA-H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.94127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.94127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F" xsd:string [Term] id: CHEBI:39291 name: flonicamid namespace: chebi_ontology def: "A pyridinecarboxamide that is nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom." [] subset: 3_STAR synonym: "Flonicamid" EXACT [ChemIDplus] synonym: "N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:158062-67-0 {source="KEGG COMPOUND"} xref: CAS:158062-67-0 {source="ChemIDplus"} xref: KEGG:C18463 xref: Pesticides:flonicamid {source="Alan Wood's Pesticides"} xref: PMID:20053120 {source="Europe PMC"} xref: PMID:24408346 {source="Europe PMC"} xref: PMID:24679799 {source="Europe PMC"} xref: PPDB:321 xref: Reaxys:11343090 {source="Reaxys"} is_a: CHEBI:18379 ! nitrile is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:17154 ! nicotinamide relationship: has_role CHEBI:24852 ! insecticide 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 "C9H6F3N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RLQJEEJISHYWON-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.15877" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.04630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)c1ccncc1C(=O)NCC#N" xsd:string [Term] id: CHEBI:39292 name: organotin acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39293 ! organotin pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39293 name: organotin pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25717 ! organotin compound [Term] id: CHEBI:39294 name: fenbutatin oxide namespace: chebi_ontology subset: 3_STAR synonym: "bis(tris(2-methyl-2-phenylpropyl)tin)oxide" RELATED [ChemIDplus] synonym: "Bis[tris(2-methyl-2-phenylpropyl)tin]oxide" RELATED [KEGG_COMPOUND] synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" RELATED [ChemIDplus] synonym: "fenbutatin oxide" EXACT [ChemIDplus] synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC] synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" RELATED [ChemIDplus] synonym: "SD 14114" RELATED [ChemIDplus] synonym: "Torque" RELATED [ChemIDplus] synonym: "Vendex" RELATED [ChemIDplus] xref: Beilstein:4097400 {source="ChemIDplus"} xref: CAS:13356-08-6 {source="KEGG COMPOUND"} xref: CAS:13356-08-6 {source="NIST Chemistry WebBook"} xref: CAS:13356-08-6 {source="ChemIDplus"} xref: Gmelin:1585258 {source="Gmelin"} xref: Gmelin:1825781 {source="Gmelin"} xref: Gmelin:27103 {source="Gmelin"} xref: KEGG:C15435 xref: PPDB:294 is_a: CHEBI:39292 ! organotin acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C60H78OSn2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOXINJBQVZWYGZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1052.68072" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1054.40967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:39298 name: organosulfur acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39189 ! organosulfur pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39300 name: propargite namespace: chebi_ontology subset: 3_STAR synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite" RELATED [ChemIDplus] synonym: "2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite" RELATED [ChemIDplus] synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus] synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" RELATED [ChemIDplus] synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" RELATED [ChemIDplus] synonym: "BPPS" RELATED [ChemIDplus] synonym: "BPPS" RELATED [KEGG_COMPOUND] synonym: "Propargite" EXACT [ChemIDplus] xref: Beilstein:6934289 {source="Beilstein"} xref: CAS:2312-35-8 {source="ChemIDplus"} xref: CAS:2312-35-8 {source="KEGG COMPOUND"} xref: KEGG:C18602 xref: PPDB:547 is_a: CHEBI:39088 ! sulfite ester is_a: CHEBI:73477 ! terminal acetylenic compound relationship: has_role CHEBI:39301 ! sulfite ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H26O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZYHMJXZULPZUED-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "350.47334" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "350.15518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" xsd:string [Term] id: CHEBI:39301 name: sulfite ester acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39308 name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2046523 {source="Beilstein"} xref: CAS:55701-05-8 {source="ChemIDplus"} is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10Cl2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LLMLSUSAKZVFOA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.06920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.00579" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C=C(Cl)Cl)C1C(O)=O" xsd:string [Term] id: CHEBI:39311 name: pymetrozine namespace: chebi_ontology def: "A member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4." [] subset: 3_STAR synonym: "(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one" RELATED [ChemIDplus] synonym: "6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "Pymetrozine" EXACT [ChemIDplus] synonym: "pymetrozine" EXACT [ChEBI] xref: Beilstein:7814151 {source="Beilstein"} xref: CAS:123312-89-0 {source="ChemIDplus"} xref: CAS:123312-89-0 {source="KEGG COMPOUND"} xref: KEGG:C18590 xref: Pesticides:pymetrozine {source="Alan Wood's Pesticides"} xref: PMID:16339866 {source="Europe PMC"} xref: PMID:18330119 {source="Europe PMC"} xref: PPDB:562 xref: Reaxys:7814151 {source="Reaxys"} is_a: CHEBI:26421 ! pyridines is_a: CHEBI:39410 ! 1,2,4-triazines relationship: has_role CHEBI:142782 ! TRPV channel modulator relationship: has_role CHEBI:22583 ! antifeedant 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 "C10H11N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QHMTXANCGGJZRX-WUXMJOGZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "217.22744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "217.09636" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1" xsd:string [Term] id: CHEBI:39316 name: mite growth regulator namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22153 ! acaricide is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:39317 name: growth regulator namespace: chebi_ontology def: "Any chemical substance that inhibits the life-cycle of an organism." [] subset: 3_STAR synonym: "growth regulators" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:39318 name: tetrazine acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39319 name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid namespace: chebi_ontology def: "An organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position." [] subset: 3_STAR synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT [ChEBI] xref: Beilstein:1969652 {source="Beilstein"} xref: CAS:74609-46-4 {source="ChemIDplus"} xref: Reaxys:1969652 {source="Reaxys"} is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10ClF3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPVZAYWHHVLPBN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "242.62241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "242.03214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" xsd:string [Term] id: CHEBI:39345 name: 2-(4-chlorophenyl)-3-methylbutyric acid namespace: chebi_ontology def: "A monocarboxylic acid consisting of isovaleric acid having a 4-chlorophenyl group at the 2-position." [] subset: 3_STAR synonym: "2-(4-chlorophenyl)-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:2012-74-0 {source="ChemIDplus"} is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:28484 ! isovaleric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H13ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VTJMSIIXXKNIDJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.67242" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.06041" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(C(O)=O)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:39349 name: 4,6-dinitro-o-cresol namespace: chebi_ontology def: "A hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6." [] subset: 3_STAR synonym: "2,4-Dinitro-6-methylphenol" RELATED [KEGG_COMPOUND] synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-dinitro-2-hydroxytoluene" RELATED [ChemIDplus] synonym: "4,6-Dinitro-o-cresol" EXACT [KEGG_COMPOUND] synonym: "4,6-dinitro-o-cresol" EXACT [NIST_Chemistry_WebBook] synonym: "6-methyl-2,4-dinitrophenol" RELATED [NIST_Chemistry_WebBook] synonym: "Antinonnin" RELATED [NIST_Chemistry_WebBook] synonym: "DNOC" RELATED [ChemIDplus] xref: Beilstein:2054389 {source="ChemIDplus"} xref: CAS:534-52-1 {source="ChemIDplus"} xref: CAS:534-52-1 {source="KEGG COMPOUND"} xref: CAS:534-52-1 {source="NIST Chemistry WebBook"} xref: KEGG:C18653 xref: PMID:11775154 {source="Europe PMC"} xref: PMID:1960763 {source="Europe PMC"} xref: PPDB:261 xref: Reaxys:2054389 {source="Reaxys"} is_a: CHEBI:24751 ! hydroxytoluene is_a: CHEBI:25566 ! nitrotoluene is_a: CHEBI:39363 ! dinitrophenol acaricide relationship: has_functional_parent CHEBI:28054 ! o-cresol relationship: has_functional_parent CHEBI:42017 ! 2,4-dinitrophenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:39415 ! dinitrophenol insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXVONLUNISGICL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.13290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.02767" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:39351 name: pyrethroid ether insecticide namespace: chebi_ontology subset: 3_STAR synonym: "pyrethroid ether insecticides" RELATED [ChEBI] is_a: CHEBI:26413 ! pyrethroid insecticide [Term] id: CHEBI:39352 name: dinitrophenol namespace: chebi_ontology def: "Members of the class of nitrophenol carrying two nitro substituents." [] subset: 3_STAR synonym: "dinitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "dinitrophenols" RELATED [ChEBI] xref: CAS:25550-58-7 {source="ChemIDplus"} is_a: CHEBI:25562 ! nitrophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.107" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "184.01202" xsd:string [Term] id: CHEBI:39353 name: fenpropathrin namespace: chebi_ontology def: "A cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." [] subset: 3_STAR synonym: "(+-)-fenpropathrin" RELATED [ChemIDplus] synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus] synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Meothrin" RELATED [ChemIDplus] xref: Beilstein:2673776 {source="Beilstein"} xref: CAS:39515-41-8 {source="KEGG COMPOUND"} xref: CAS:39515-41-8 {source="ChemIDplus"} xref: KEGG:C18411 xref: Patent:DE2231312 xref: Patent:US3835176 xref: PMID:10552511 {source="Europe PMC"} xref: PMID:12952428 {source="Europe PMC"} xref: PMID:18808096 {source="Europe PMC"} xref: PMID:20640937 {source="Europe PMC"} xref: PMID:21052987 {source="Europe PMC"} xref: PMID:21181490 {source="Europe PMC"} xref: PMID:21370394 {source="Europe PMC"} xref: PMID:21381771 {source="Europe PMC"} xref: PMID:21404693 {source="Europe PMC"} xref: PMID:21503692 {source="Europe PMC"} xref: PMID:21727000 {source="Europe PMC"} xref: PMID:21785877 {source="Europe PMC"} xref: PMID:8571384 {source="Europe PMC"} xref: PPDB:306 xref: Reaxys:2673776 {source="Reaxys"} is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39355 ! 2,2,3,3-tetramethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XQUXKZZNEFRCAW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "349.42296" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "349.16779" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" xsd:string [Term] id: CHEBI:39355 name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid namespace: chebi_ontology def: "A monocarboxylic acid consisting of cyclopropanecarboxylic acid having four methyl substituents." [] subset: 3_STAR synonym: "2,2,3,3-tetramethylcyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:15641-58-4 {source="ChemIDplus"} is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SFHVXKNMCGSLAR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.19556" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "142.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C(O)=O)C1(C)C" xsd:string [Term] id: CHEBI:39362 name: mononitrophenol namespace: chebi_ontology def: "A nitrophenol that is phenol carrying a single nitro substituent at unspecified position." [] subset: 3_STAR synonym: "hydroxynitrobenzenes" RELATED [ChemIDplus] synonym: "mononitrophenol" EXACT [ChemIDplus] synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "nitrophenols" RELATED [ChemIDplus] xref: CAS:25154-55-6 {source="ChemIDplus"} is_a: CHEBI:25562 ! nitrophenol 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/mass "139.109" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "139.02694" xsd:string [Term] id: CHEBI:39363 name: dinitrophenol acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39364 ! dinitrophenol pesticide is_a: CHEBI:39366 ! organonitrogen acaricide [Term] id: CHEBI:39364 name: dinitrophenol pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39365 ! organonitrogen pesticide [Term] id: CHEBI:39365 name: organonitrogen pesticide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:25944 ! pesticide [Term] id: CHEBI:39366 name: organonitrogen acaricide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:39365 ! organonitrogen pesticide relationship: has_role CHEBI:22153 ! acaricide [Term] id: CHEBI:39369 name: pyrethroid ether acaricide namespace: chebi_ontology subset: 3_STAR synonym: "pyrethroid ether acaricides" RELATED [ChEBI] is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39378 name: homopteran inhibitor of chitin biosynthesis namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23100 ! chitin synthesis inhibitor [Term] id: CHEBI:39379 name: lepidopteran inhibitor of chitin biosynthesis namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23100 ! chitin synthesis inhibitor [Term] id: CHEBI:39387 name: teflubenzuron namespace: chebi_ontology def: "A N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom." [] subset: 3_STAR synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" RELATED [ChemIDplus] synonym: "N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide" RELATED [IUPAC] synonym: "Teflubenzuron" EXACT [ChemIDplus] xref: Beilstein:8229925 {source="Beilstein"} xref: CAS:83121-18-0 {source="ChemIDplus"} xref: CAS:83121-18-0 {source="KEGG COMPOUND"} xref: CAS:99039-56-2 {source="ChemIDplus"} xref: KEGG:C18437 xref: Pesticides:teflubenzuron {source="Alan Wood's Pesticides"} xref: PMID:22641111 {source="Europe PMC"} xref: PMID:23581694 {source="Europe PMC"} xref: PMID:24555954 {source="Europe PMC"} xref: PPDB:616 xref: Reaxys:8229925 {source="Reaxys"} xref: VSDB:616 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:38582 ! difluorobenzene is_a: CHEBI:74266 ! N-acylurea relationship: has_functional_parent CHEBI:39416 ! N-benzoylurea relationship: has_role CHEBI:24852 ! insecticide 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 "C14H6Cl2F4N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CJDWRQLODFKPEL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "381.10873" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "379.97425" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F" xsd:string [Term] id: CHEBI:39397 name: tetramethrin namespace: chebi_ontology subset: 3_STAR synonym: "(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Neo-pynamin" RELATED [KEGG_COMPOUND] synonym: "Neopinamin" RELATED [ChemIDplus] synonym: "Phthalthrin" RELATED [KEGG_COMPOUND] xref: Beilstein:1547171 {source="Beilstein"} xref: CAS:7696-12-0 {source="ChemIDplus"} xref: CAS:7696-12-0 {source="KEGG COMPOUND"} xref: Drug_Central:4730 {source="DrugCentral"} xref: KEGG:C18373 xref: KEGG:D07368 xref: PPDB:628 is_a: CHEBI:39398 ! phthalimide insecticide is_a: CHEBI:50351 ! cyclopropanecarboxylate ester is_a: CHEBI:55417 ! maleimides relationship: has_functional_parent CHEBI:3680 ! chrysanthemic acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H25NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXBMCYHAMVGWJQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "331.40614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "331.17836" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C" xsd:string [Term] id: CHEBI:39398 name: phthalimide insecticide namespace: chebi_ontology subset: 3_STAR synonym: "phthalimide insecticides" RELATED [ChEBI] is_a: CHEBI:82851 ! phthalimides relationship: has_role CHEBI:24852 ! insecticide [Term] id: CHEBI:39410 name: 1,2,4-triazines namespace: chebi_ontology def: "Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure." [] subset: 3_STAR xref: PMID:20194696 {source="Europe PMC"} is_a: CHEBI:38102 ! triazines [Term] id: CHEBI:39412 name: bridged diphenyl acaricide namespace: chebi_ontology subset: 3_STAR synonym: "bridged diphenyl acaricides" RELATED [ChEBI] is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:39415 name: dinitrophenol insecticide namespace: chebi_ontology subset: 3_STAR synonym: "dinitrophenol insecticides" RELATED [ChEBI] is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:39416 name: N-benzoylurea namespace: chebi_ontology def: "An N-acylurea that is urea in which one of the hydrogens is replaced by a benzoyl group." [] subset: 3_STAR synonym: "1-Benzoylurea" RELATED [ChemIDplus] synonym: "Benzoylurea" RELATED [ChemIDplus] synonym: "N-(aminocarbonyl)benzamide" RELATED [ChemIDplus] synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2045538 {source="Beilstein"} xref: CAS:614-22-2 {source="ChemIDplus"} xref: Reaxys:2045538 {source="Reaxys"} is_a: CHEBI:74266 ! N-acylurea property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRYILSDLIGTCOP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.16140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.05858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)NC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:39417 name: branched-chain saturated fatty acid namespace: chebi_ontology def: "Any saturated fatty acid with a carbon side-chain or isopropyl termination." [] subset: 3_STAR synonym: "branched saturated fatty acid" RELATED [ChEBI] synonym: "branched saturated fatty acids" RELATED [ChEBI] synonym: "branched-chain saturated fatty acid" EXACT [ChEBI] synonym: "branched-chain saturated fatty acids" RELATED [ChEBI] is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:35819 ! branched-chain fatty acid relationship: is_conjugate_acid_of CHEBI:58956 ! branched-chain saturated fatty acid anion [Term] id: CHEBI:39418 name: straight-chain saturated fatty acid namespace: chebi_ontology def: "Any saturated fatty acid lacking a side-chain." [] subset: 3_STAR synonym: "straight-chain saturated fatty acid" EXACT [ChEBI] synonym: "straight-chain saturated fatty acids" RELATED [ChEBI] xref: PMID:15644336 {source="Europe PMC"} is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:59202 ! straight-chain fatty acid relationship: is_conjugate_acid_of CHEBI:58954 ! straight-chain saturated fatty acid anion [Term] id: CHEBI:39421 name: perfluorooctane-1-sulfonic acid namespace: chebi_ontology def: "A perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines." [] subset: 3_STAR synonym: "1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-perfluorooctanesulfonic acid" RELATED [ChemIDplus] synonym: "heptadecafluoro-1-octanesulfonic acid" RELATED [ChemIDplus] synonym: "perfluorooctanesulfonic acid" RELATED [HMDB] synonym: "Perfluorooctylsulfonic acid" RELATED [KEGG_COMPOUND] synonym: "perfluorooctylsulfonic acid" RELATED [ChemIDplus] synonym: "PFOS" RELATED [ChemIDplus] synonym: "PFOS" RELATED [KEGG_COMPOUND] xref: Beilstein:1813859 {source="Beilstein"} xref: CAS:1763-23-1 {source="ChemIDplus"} xref: CAS:1763-23-1 {source="KEGG COMPOUND"} xref: Gmelin:580137 {source="Gmelin"} xref: HMDB:HMDB0059586 xref: KEGG:C18142 xref: Reaxys:1813859 {source="Reaxys"} xref: Wikipedia:Perfluorooctanesulfonic_acid is_a: CHEBI:132447 ! perfluoroalkanesulfonic acid relationship: has_functional_parent CHEBI:39422 ! octane-1-sulfonic acid relationship: has_role CHEBI:35679 ! antilipemic drug 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 "C8HF17O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YFSUTJLHUFNCNZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "500.13000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "499.93749" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:39422 name: octane-1-sulfonic acid namespace: chebi_ontology subset: 3_STAR synonym: "octane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1764338 {source="Beilstein"} xref: CAS:3944-72-7 {source="ChemIDplus"} is_a: CHEBI:33551 ! organosulfonic acid relationship: has_role CHEBI:36333 ! local anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H18O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLGDAKIJYPIYLR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.29272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.09767" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCS(O)(=O)=O" xsd:string [Term] id: CHEBI:39426 name: perfluorobutyric acid namespace: chebi_ontology def: "A monocarboxylic acid that is perfluorinated butyric acid." [] subset: 3_STAR synonym: "Heptafluoro-1-butanoic acid" RELATED [ChemIDplus] synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Heptafluorobutyric acid" RELATED [ChemIDplus] synonym: "Perfluorobutanoic acid" RELATED [ChemIDplus] synonym: "Perfluoropropanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:1426882 {source="Beilstein"} xref: CAS:375-22-4 {source="ChemIDplus"} xref: PMID:24114467 {source="Europe PMC"} xref: PMID:24756992 {source="Europe PMC"} xref: Reaxys:1426882 {source="Reaxys"} xref: Wikipedia:Heptafluorobutyric_acid is_a: CHEBI:35551 ! fluoroalkanoic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:59745 ! chromatographic reagent 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 "C4HF7O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YPJUNDFVDDCYIH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.03840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.98648" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" xsd:string [Term] id: CHEBI:39429 name: hexafluoroacetone namespace: chebi_ontology def: "A ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups." [] subset: 3_STAR synonym: "(CF3)2CO" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,1,3,3,3-hexafluoro-2-propanone" RELATED [ChemIDplus] synonym: "1,1,1,3,3,3-hexafluoroacetone" EXACT IUPAC_NAME [IUPAC] synonym: "6FK" RELATED [ChemIDplus] synonym: "hexafluoropropanone" RELATED [NIST_Chemistry_WebBook] synonym: "perfluoro-2-propanone" RELATED [ChemIDplus] synonym: "perfluoroacetone" RELATED [ChemIDplus] xref: Beilstein:607236 {source="Beilstein"} xref: CAS:684-16-2 {source="ChemIDplus"} xref: CAS:684-16-2 {source="NIST Chemistry WebBook"} xref: Gmelin:27263 {source="Gmelin"} xref: Patent:CN102964231 xref: Patent:CN102976908 xref: PMID:22481381 {source="Europe PMC"} xref: PMID:24186328 {source="Europe PMC"} xref: Reaxys:607236 {source="Reaxys"} xref: Wikipedia:Hexafluoroacetone is_a: CHEBI:134091 ! perfluorinated compound is_a: CHEBI:17087 ! ketone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3F6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VBZWSGALLODQNC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.02192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.98533" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)(F)C(=O)C(F)(F)F" xsd:string [Term] id: CHEBI:39430 name: dioxolane namespace: chebi_ontology subset: 3_STAR synonym: "dioxolanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:39437 name: tocol namespace: chebi_ontology alt_id: CHEBI:27010 alt_id: CHEBI:27011 def: "A chromanol with a chroman-6-ol skeleton that is substituted at position 2 by a saturated or triply-unsaturated hydrocarbon chain consisting of three isoprenoid units." [] subset: 3_STAR synonym: "2-methyl-2-phytyl-6-chromanol" RELATED [ChemIDplus] synonym: "tocols" RELATED [ChEBI] xref: CAS:119-98-2 {source="ChemIDplus"} xref: Reaxys:1436460 {source="Reaxys"} is_a: CHEBI:23229 ! chromanol relationship: has_functional_parent CHEBI:78631 ! chroman-6-ol relationship: has_role CHEBI:22586 ! antioxidant property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39442 name: fluorescent probe namespace: chebi_ontology def: "A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy." [] subset: 3_STAR is_a: CHEBI:50406 ! probe [Term] id: CHEBI:39443 name: sulfuryl halide namespace: chebi_ontology subset: 3_STAR synonym: "sulfonyl halide" RELATED [ChEBI] synonym: "sulfonyl halides" RELATED [ChEBI] synonym: "sulfuryl halide" EXACT [ChEBI] synonym: "sulfuryl halides" RELATED [ChEBI] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:39444 name: diazo compound namespace: chebi_ontology def: "Compounds containing a group =N2 attached to a single carbon atom. They are named by adding the prefix 'diazo-' to the name of the parent hydride or functional parent." [] subset: 3_STAR synonym: "diazo compounds" EXACT IUPAC_NAME [IUPAC] synonym: "diazo compounds" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_part CHEBI:30105 ! diazo group [Term] id: CHEBI:39447 name: pyrimidines namespace: chebi_ontology alt_id: CHEBI:13681 alt_id: CHEBI:26448 def: "Any compound having a pyrimidine as part of its structure." [] subset: 3_STAR is_a: CHEBI:38313 ! diazines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39474 name: polyazaalkane namespace: chebi_ontology def: "Any azaalkane in which two or more carbons in the chain are replaced by nitrogen." [] subset: 3_STAR synonym: "polyazaalkanes" RELATED [ChEBI] is_a: CHEBI:46686 ! azaalkane is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:39478 name: buta-1,3-diene namespace: chebi_ontology def: "A butadiene with unsaturation at positions 1 and 3." [] subset: 3_STAR synonym: "1,3-Butadien" RELATED [ChEBI] synonym: "1,3-butadiene" RELATED [ChemIDplus] synonym: "alpha,gamma-butadiene" RELATED [NIST_Chemistry_WebBook] synonym: "bivinyl" RELATED [ChemIDplus] synonym: "Buta-1,3-dien" RELATED [ChEBI] synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC] synonym: "CH2=CH-CH=CH2" RELATED [IUPAC] synonym: "divinyl" RELATED [NIST_Chemistry_WebBook] synonym: "vinylethylene" RELATED [ChemIDplus] xref: Beilstein:605258 {source="Beilstein"} xref: CAS:106-99-0 {source="ChemIDplus"} xref: CAS:106-99-0 {source="NIST Chemistry WebBook"} xref: CAS:106-99-0 {source="KEGG COMPOUND"} xref: Gmelin:25198 {source="Gmelin"} xref: HMDB:HMDB0041792 xref: KEGG:C16450 xref: PMID:11018742 {source="Europe PMC"} xref: PMID:11397424 {source="Europe PMC"} xref: PMID:7520987 {source="Europe PMC"} xref: PMID:7859343 {source="Europe PMC"} xref: PPDB:1636 xref: Reaxys:605258 {source="Reaxys"} xref: Wikipedia:1\,3-Butadiene is_a: CHEBI:39479 ! butadiene relationship: has_role CHEBI:25435 ! mutagen 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 "C4H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KAKZBPTYRLMSJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.09044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=CC=C" xsd:string [Term] id: CHEBI:39479 name: butadiene namespace: chebi_ontology subset: 3_STAR synonym: "Butadien" RELATED [ChEBI] synonym: "butadiene" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33646 ! alkadiene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "54.091" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "54.04695" xsd:string [Term] id: CHEBI:39481 name: chloroprene namespace: chebi_ontology subset: 3_STAR synonym: "2-Chlor-1,3-butadien" RELATED [NIST_Chemistry_WebBook] synonym: "2-Chloro-1,3-butadiene" RELATED [KEGG_COMPOUND] synonym: "2-chloro-1,3-butadiene" RELATED [NIST_Chemistry_WebBook] synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC] synonym: "2-chlorobutadiene" RELATED [ChemIDplus] synonym: "chloroprene" EXACT [ChemIDplus] xref: Beilstein:741875 {source="Beilstein"} xref: CAS:126-99-8 {source="ChemIDplus"} xref: CAS:126-99-8 {source="KEGG COMPOUND"} xref: CAS:126-99-8 {source="NIST Chemistry WebBook"} xref: Gmelin:277888 {source="Gmelin"} xref: KEGG:C19208 is_a: CHEBI:39482 ! chloroolefin relationship: has_parent_hydride CHEBI:39478 ! buta-1,3-diene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YACLQRRMGMJLJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.53520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.00798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(=C)C=C" xsd:string [Term] id: CHEBI:39482 name: chloroolefin namespace: chebi_ontology def: "A chlorohydrocarbon carrying one or more chloro groups at unspecified positions." [] subset: 3_STAR synonym: "chloroolefin" EXACT [ChEBI] is_a: CHEBI:23115 ! chlorohydrocarbon [Term] id: CHEBI:39548 name: atorvastatin namespace: chebi_ontology alt_id: CHEBI:2910 alt_id: CHEBI:39538 def: "A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases." [] subset: 3_STAR synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" RELATED [ChemIDplus] synonym: "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID" RELATED [PDBeChem] synonym: "Atorlip" RELATED BRAND_NAME [ChEBI] synonym: "Atorvastatin" EXACT [KEGG_COMPOUND] synonym: "atorvastatin" RELATED INN [ChemIDplus] synonym: "atorvastatina" RELATED INN [ChEBI] synonym: "atorvastatine" RELATED INN [ChEBI] synonym: "atorvastatinum" RELATED INN [ChEBI] xref: Beilstein:8373630 {source="Beilstein"} xref: CAS:134523-00-5 {source="ChemIDplus"} xref: CAS:134523-00-5 {source="KEGG COMPOUND"} xref: Drug_Central:257 {source="DrugCentral"} xref: DrugBank:DB01076 xref: HMDB:HMDB0005006 xref: KEGG:C06834 xref: KEGG:D07474 xref: LINCS:LSM-5771 xref: Patent:EP409281 xref: Patent:US5273995 xref: PDBeChem:117 xref: PMID:11693468 {source="Europe PMC"} xref: PMID:15012735 {source="Europe PMC"} xref: PMID:18720283 {source="Europe PMC"} xref: Reaxys:8373630 {source="Reaxys"} xref: Wikipedia:Atorvastatin is_a: CHEBI:26455 ! pyrroles is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid is_a: CHEBI:62733 ! aromatic amide is_a: CHEBI:83575 ! monofluorobenzenes is_a: CHEBI:87635 ! statin (synthetic) relationship: has_functional_parent CHEBI:45571 ! heptanoic acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:50690 ! atorvastatin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H35FN2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUKUURHRXDUEBC-KAYWLYCHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "558.63988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "558.25300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O" xsd:string [Term] id: CHEBI:39589 name: (R)-bicalutamide namespace: chebi_ontology def: "A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide." [] subset: 3_STAR synonym: "(-)-bicalutamide" RELATED [ChemIDplus] synonym: "(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-(-)bicalutamide" RELATED [ChEBI] synonym: "(R)-Casodex" RELATED [ChemIDplus] xref: CAS:113299-40-4 {source="ChemIDplus"} xref: DrugBank:DB02932 xref: PDBeChem:198 xref: PMID:16847400 {source="Europe PMC"} xref: PMID:23288837 {source="Europe PMC"} xref: PMID:24397920 {source="Europe PMC"} xref: PMID:26442831 {source="Europe PMC"} xref: PMID:27848066 {source="Europe PMC"} is_a: CHEBI:144093 ! N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide relationship: has_role CHEBI:35497 ! androgen antagonist relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: is_enantiomer_of CHEBI:144094 ! (S)-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-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKJPYSCBVHEWIU-KRWDZBQOSA-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:3962 name: curcumin namespace: chebi_ontology def: "A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa." [] comment: LanguaL term definition: Food additive; technological purpose(s): colour. subset: 3_STAR synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "C.I. 75300" RELATED [ChEBI] synonym: "C.I. Natural Yellow 3" RELATED [ChEBI] synonym: "Curcumin" EXACT [KEGG_COMPOUND] synonym: "curcumin" EXACT [UniProt] synonym: "Diferuloylmethane" RELATED [ChemIDplus] synonym: "E 100" RELATED [ChEBI] synonym: "Kacha haldi" RELATED [KEGG_COMPOUND] synonym: "Natural yellow 3" RELATED [ChemIDplus] synonym: "Turmeric yellow" RELATED [ChemIDplus] xref: CAS:458-37-7 {source="ChemIDplus"} xref: CAS:458-37-7 {source="KEGG COMPOUND"} xref: Chemspider:839564 xref: Codex:\:100(i) xref: DrugBank:DB11672 xref: Europe:\:100 xref: HMDB:HMDB0002269 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3071 xref: KEGG:C10443 xref: KNApSAcK:C00002731 xref: LINCS:LSM-43083 xref: MetaCyc:CPD-6602 xref: Patent:DE859145 xref: Patent:KR20130050834 xref: PDBeChem:CC9 xref: PMID:10923784 {source="Europe PMC"} xref: PMID:12083767 {source="Europe PMC"} xref: PMID:12450549 {source="Europe PMC"} xref: PMID:12826232 {source="Europe PMC"} xref: PMID:14561543 {source="Europe PMC"} xref: PMID:14634121 {source="Europe PMC"} xref: PMID:15129424 {source="Europe PMC"} xref: PMID:15659840 {source="Europe PMC"} xref: PMID:15753945 {source="Europe PMC"} xref: PMID:15809436 {source="Europe PMC"} xref: PMID:15842781 {source="Europe PMC"} xref: PMID:15879598 {source="Europe PMC"} xref: PMID:16276182 {source="Europe PMC"} xref: PMID:16292655 {source="Europe PMC"} xref: PMID:16413584 {source="Europe PMC"} xref: PMID:16712454 {source="Europe PMC"} xref: PMID:16972983 {source="Europe PMC"} xref: PMID:17182546 {source="Europe PMC"} xref: PMID:18815282 {source="Europe PMC"} xref: PMID:19038979 {source="Europe PMC"} xref: PMID:19204190 {source="Europe PMC"} xref: PMID:19234767 {source="Europe PMC"} xref: PMID:20057137 {source="Europe PMC"} xref: PMID:20645870 {source="Europe PMC"} xref: PMID:21466422 {source="Europe PMC"} xref: PMID:21642934 {source="Europe PMC"} xref: PMID:22044005 {source="Europe PMC"} xref: PMID:22051121 {source="Europe PMC"} xref: PMID:22118895 {source="Europe PMC"} xref: PMID:22122768 {source="Europe PMC"} xref: PMID:22211691 {source="Europe PMC"} xref: PMID:22318308 {source="Europe PMC"} xref: PMID:22753715 {source="Europe PMC"} xref: PMID:23386263 {source="Europe PMC"} xref: PMID:23574161 {source="Europe PMC"} xref: PMID:34299604 {source="Europe PMC"} xref: PMID:34473340 {source="Europe PMC"} xref: PMID:34572272 {source="Europe PMC"} xref: PMID:34572491 {source="Europe PMC"} xref: PMID:9698073 {source="Europe PMC"} xref: Reaxys:2306965 {source="Reaxys"} xref: Wikipedia:Curcumin is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:51689 ! enone is_a: CHEBI:67265 ! beta-diketone is_a: CHEBI:78802 ! diarylheptanoid is_a: FOODON:03412972 ! food additive relationship: has_functional_parent CHEBI:17620 ! ferulic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:26130 ! biological pigment relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35617 ! flavouring agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:35856 ! lipoxygenase inhibitor relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:38157 ! iron chelator relationship: has_role CHEBI:48550 ! EC 1.1.1.21 (aldehyde reductase) inhibitor relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:50390 ! EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:53746 ! EC 1.1.1.205 (IMP dehydrogenase) inhibitor relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:64670 ! EC 1.8.1.9 (thioredoxin reductase) inhibitor relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:76617 ! EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor relationship: has_role CHEBI:77182 ! food colouring relationship: has_role CHEBI:77484 ! EC 1.1.1.25 (shikimate dehydrogenase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VFLDPWHFBUODDF-FCXRPNKRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "368.385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.12599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=C(O)C=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=C1" xsd:string property_value: IAO:0000118 "curcumin" 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:39678 name: metsulfuron methyl namespace: chebi_ontology alt_id: CHEBI:6910 def: "A N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group." [] subset: 3_STAR synonym: "methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "Metsulfuron methyl" EXACT [KEGG_COMPOUND] synonym: "Metsulfuron methyl ester" RELATED [ChemIDplus] synonym: "metsulfuron-methyl" RELATED [ChEBI] xref: CAS:74223-64-6 {source="ChemIDplus"} xref: CAS:74223-64-6 {source="KEGG COMPOUND"} xref: KEGG:C10946 xref: PDBeChem:1MM xref: Pesticides:metsulfuron-methyl {source="Alan Wood's Pesticides"} xref: PMID:21036398 {source="Europe PMC"} xref: PMID:23348034 {source="Europe PMC"} xref: PMID:23972318 {source="Europe PMC"} xref: PPDB:470 xref: Reaxys:587472 {source="Reaxys"} xref: Wikipedia:Metsulfuron-methyl is_a: CHEBI:26588 ! 1,3,5-triazines is_a: CHEBI:36054 ! benzoate ester is_a: CHEBI:76983 ! N-sulfonylurea 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 "C14H15N5O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RSMUVYRMZCOLBH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "381.36400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "381.07430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1" xsd:string [Term] id: CHEBI:39745 name: dihydrogenphosphate namespace: chebi_ontology alt_id: CHEBI:29137 alt_id: CHEBI:39739 def: "A monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated." [] subset: 3_STAR synonym: "[PO2(OH)2](-)" RELATED [IUPAC] synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "DIHYDROGENPHOSPHATE ION" RELATED [PDBeChem] synonym: "dihydrogentetraoxophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2PO4(-)" RELATED [IUPAC] xref: DrugBank:DB02831 xref: Gmelin:1999 {source="Gmelin"} xref: PDBeChem:2HP is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:43474 ! hydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.98724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "96.96962" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP([O-])(=O)O[H]" xsd:string [Term] id: CHEBI:39832 name: methoxyethane namespace: chebi_ontology def: "An ether that is the methyl ether derivative of ethanol." [] subset: 3_STAR synonym: "1-methoxyethane" RELATED [NIST_Chemistry_WebBook] synonym: "Aethylmethylaether" RELATED [ChEBI] synonym: "C2H5OCH3" RELATED [NIST_Chemistry_WebBook] synonym: "Methoxyethan" RELATED [ChEBI] synonym: "METHOXYETHANE" EXACT [PDBeChem] synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC] synonym: "methyl ethyl ether" RELATED [ChemIDplus] synonym: "Methylaethylaether" RELATED [ChEBI] xref: Beilstein:1730785 {source="Beilstein"} xref: CAS:540-67-0 {source="ChemIDplus"} xref: CAS:540-67-0 {source="NIST Chemistry WebBook"} xref: Gmelin:163978 {source="Gmelin"} xref: Patent:KR20080019002 xref: PDBeChem:2ME xref: PMID:12662033 {source="Europe PMC"} xref: Reaxys:1730785 {source="Reaxys"} xref: Wikipedia:Methoxyethane is_a: CHEBI:25698 ! ether relationship: has_functional_parent CHEBI:16236 ! ethanol relationship: has_role CHEBI:39144 ! Lewis base 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/c1-3-4-2/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOBKSJJDNFUZPF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.05751" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC" xsd:string [Term] id: CHEBI:3992 name: cyclic ketone namespace: chebi_ontology subset: 3_STAR synonym: "Cyclic ketone" EXACT [KEGG_COMPOUND] synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C02019 is_a: CHEBI:17087 ! ketone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:39931 name: 3-nitrotoluene namespace: chebi_ontology alt_id: CHEBI:35228 alt_id: CHEBI:39924 def: "A mononitrotoluene carrying a nitro group at position 3." [] subset: 3_STAR synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "3-NITROTOLUENE" EXACT [PDBeChem] synonym: "3-nitrotoluene" EXACT [UniProt] synonym: "3-Nitrotoluol" RELATED [ChemIDplus] synonym: "m-methylnitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "m-nitrotoluene" RELATED [NIST_Chemistry_WebBook] synonym: "m-Nitrotoluol" RELATED [ChemIDplus] synonym: "meta-Nitrotoluol" RELATED [ChemIDplus] xref: Beilstein:1906910 {source="Beilstein"} xref: CAS:99-08-1 {source="NIST Chemistry WebBook"} xref: CAS:99-08-1 {source="ChemIDplus"} xref: CAS:99-08-1 {source="KEGG COMPOUND"} xref: Gmelin:279176 {source="Gmelin"} xref: KEGG:C19486 xref: PDBeChem:3NT xref: PMID:23212174 {source="Europe PMC"} xref: PMID:23250222 {source="Europe PMC"} xref: Reaxys:1906910 {source="Reaxys"} xref: Wikipedia:3-Nitrotoluene is_a: CHEBI:63171 ! mononitrotoluene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QZYHIOPPLUPUJF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.13600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(c1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:40036 name: amitrole namespace: chebi_ontology alt_id: CHEBI:1448 alt_id: CHEBI:40029 def: "A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties." [] subset: 3_STAR synonym: "1H-1,2,4-triazol-3-amine" EXACT IUPAC_NAME [IUPAC] synonym: "1H-1,2,4-triazol-3-ylamine" RELATED [ChemIDplus] synonym: "2-Amino-1,3,4-triazole" RELATED [KEGG_COMPOUND] synonym: "3-Amino-1,2,4-triazole" RELATED [KEGG_COMPOUND] synonym: "3-amino-s-triazole" RELATED [NIST_Chemistry_WebBook] synonym: "3-AT" RELATED [ChemIDplus] synonym: "Aminotriazole" RELATED [KEGG_COMPOUND] synonym: "Amitrole" EXACT [KEGG_COMPOUND] xref: Beilstein:107687 {source="Beilstein"} xref: CAS:61-82-5 {source="NIST Chemistry WebBook"} xref: CAS:61-82-5 {source="ChemIDplus"} xref: CAS:61-82-5 {source="KEGG COMPOUND"} xref: Gmelin:200706 {source="Gmelin"} xref: KEGG:C11261 xref: LINCS:LSM-4595 xref: MetaCyc:CPD0-1491 xref: Patent:AU2012202062 xref: Patent:WO2007147209 xref: PDBeChem:3TR xref: Pesticides:amitrole {source="Alan Wood's Pesticides"} xref: PMID:11673067 {source="Europe PMC"} xref: PMID:17549540 {source="Europe PMC"} xref: PMID:25820916 {source="Europe PMC"} xref: PMID:7546330 {source="Europe PMC"} xref: PMID:7986209 {source="Europe PMC"} xref: PPDB:31 xref: Reaxys:107687 {source="Reaxys"} xref: Wikipedia:Amitrole is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:35727 ! triazoles relationship: has_role CHEBI:138208 ! carotenoid biosynthesis inhibitor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:75380 ! EC 1.11.1.6 (catalase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLSJWNVTNUYHDU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "84.080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.04360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1N=C(N=C1)N" xsd:string [Term] id: CHEBI:40116 name: propyl acetate namespace: chebi_ontology def: "An acetate ester obtained by the formal condensation of acetic acid with propanol." [] subset: 3_STAR synonym: "1-acetoxypropane" RELATED [ChEBI] synonym: "n-Propyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "propyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "propyl acetate" EXACT [UniProt] synonym: "propyl ethanoate" RELATED [ChEBI] xref: CAS:109-60-4 {source="NIST Chemistry WebBook"} xref: DrugBank:DB01670 xref: HMDB:HMDB0034237 xref: Patent:WO2011071131 xref: PDBeChem:4PA xref: PMID:21535646 {source="Europe PMC"} xref: PMID:22821412 {source="Europe PMC"} xref: Wikipedia:Propyl_acetate is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:28831 ! propan-1-ol relationship: has_role CHEBI:48318 ! fragrance 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 "C5H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YKYONYBAUNKHLG-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 "CCCOC(C)=O" xsd:string [Term] id: CHEBI:40235 name: 9H-purine-2,6-diamine namespace: chebi_ontology def: "A member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups." [] subset: 3_STAR synonym: "2,6-DIAMINOPURINE" RELATED [PDBeChem] synonym: "2,6-diaminopurine" RELATED [ChEBI] synonym: "2-aminoadenine" RELATED [ChemIDplus] synonym: "9H-PURINE-2,6-DIAMINE" EXACT [PDBeChem] synonym: "9H-purine-2,6-diamine" EXACT [PDBeChem] xref: CAS:1904-98-9 {source="ChemIDplus"} xref: MetaCyc:CPD0-2060 xref: PDBeChem:6AP xref: PMID:26190672 {source="Europe PMC"} xref: PMID:413053 {source="Europe PMC"} xref: PMID:676082 {source="Europe PMC"} xref: PMID:8832386 {source="Europe PMC"} xref: Reaxys:745238 {source="Reaxys"} xref: Wikipedia:2\,6-Diaminopurine is_a: CHEBI:38001 ! 2,6-diaminopurines is_a: CHEBI:50994 ! primary amino compound relationship: has_functional_parent CHEBI:16708 ! adenine relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6N6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MSSXOMSJDRHRMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.14130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.06539" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc(N)c2nc[nH]c2n1" xsd:string [Term] id: CHEBI:40237 name: sitagliptin namespace: chebi_ontology def: "A triazolopyrazine that exhibits hypoglycemic activity." [] subset: 3_STAR synonym: "(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE" RELATED [PDBeChem] synonym: "(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "MK-0431" RELATED [DrugBank] synonym: "sitagliptin" RELATED INN [WHO_MedNet] synonym: "sitagliptina" RELATED INN [WHO_MedNet] synonym: "sitagliptine" RELATED INN [WHO_MedNet] synonym: "sitagliptinum" RELATED INN [WHO_MedNet] xref: Beilstein:9962060 {source="Beilstein"} xref: CAS:486460-32-6 {source="ChemIDplus"} xref: Drug_Central:2448 {source="DrugCentral"} xref: DrugBank:DB01261 xref: HMDB:HMDB0015390 xref: KEGG:D08516 xref: LINCS:LSM-5363 xref: PDBeChem:715 xref: PMID:23286208 {source="Europe PMC"} xref: PMID:23331339 {source="Europe PMC"} xref: PMID:23432786 {source="Europe PMC"} xref: PMID:23489256 {source="Europe PMC"} xref: PMID:23927568 {source="Europe PMC"} xref: PMID:24039399 {source="Europe PMC"} xref: PMID:24041927 {source="Europe PMC"} xref: Reaxys:9962060 {source="Reaxys"} xref: Wikipedia:Sitagliptin is_a: CHEBI:48277 ! triazolopyrazine is_a: CHEBI:83576 ! trifluorobenzene relationship: has_role CHEBI:35526 ! hypoglycemic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:48353 ! serine proteinase inhibitor relationship: has_role CHEBI:68612 ! EC 3.4.14.5 (dipeptidyl-peptidase IV) 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 "C16H15F6N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MFFMDFFZMYYVKS-SECBINFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "407.31382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "407.11808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F" xsd:string [Term] id: CHEBI:4027 name: cyclophosphamide namespace: chebi_ontology def: "A phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom." [] subset: 3_STAR synonym: "(+-)-Cyclophosphamide" RELATED [ChemIDplus] synonym: "(RS)-Cyclophosphamide" RELATED [ChemIDplus] synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" RELATED [ChemIDplus] synonym: "Cyclophosphamide anhydrous" RELATED [KEGG_COMPOUND] synonym: "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC] synonym: "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide" RELATED [IUPAC] xref: Beilstein:11744 {source="Beilstein"} xref: CAS:50-18-0 {source="NIST Chemistry WebBook"} xref: CAS:50-18-0 {source="ChemIDplus"} xref: CAS:50-18-0 {source="KEGG COMPOUND"} xref: Drug_Central:758 {source="DrugCentral"} xref: DrugBank:DB00531 xref: HMDB:HMDB0014672 xref: KEGG:C07888 xref: KEGG:D07760 xref: LINCS:LSM-4961 xref: PMID:15711186 {source="Europe PMC"} xref: PMID:7850793 {source="Europe PMC"} xref: Reaxys:11744 {source="Reaxys"} xref: Wikipedia:Cyclophosphamide is_a: CHEBI:35467 ! phosphorodiamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:50903 ! carcinogenic agent 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 "C7H15Cl2N2O2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CMSMOCZEIVJLDB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "261.08544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02482" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCN(CCCl)P1(=O)NCCCO1" xsd:string [Term] id: CHEBI:40303 name: lovastatin namespace: chebi_ontology alt_id: CHEBI:40299 alt_id: CHEBI:6544 def: "A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom)." [] subset: 3_STAR synonym: "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate" RELATED [ChemIDplus] synonym: "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone" RELATED [ChemIDplus] synonym: "6alpha-methylcompactin" RELATED [ChemIDplus] synonym: "LOVASTATIN" EXACT [PDBeChem] synonym: "Lovastatin" EXACT [KEGG_COMPOUND] synonym: "lovastatin" EXACT [UniProt] synonym: "Mevacor" RELATED BRAND_NAME [ChemIDplus] synonym: "Mevinolin" RELATED [ChemIDplus] synonym: "MK-803" RELATED [KEGG_DRUG] synonym: "ML-530B" RELATED [KEGG_DRUG] xref: Beilstein:3631989 {source="ChemIDplus"} xref: CAS:75330-75-5 {source="KEGG DRUG"} xref: CAS:75330-75-5 {source="ChemIDplus"} xref: Drug_Central:1612 {source="DrugCentral"} xref: DrugBank:DB00227 xref: HMDB:HMDB0014372 xref: KEGG:C07074 xref: KEGG:D00359 xref: KNApSAcK:C00000547 xref: LINCS:LSM-2189 xref: Patent:CN103172602 xref: Patent:WO2013090461 xref: PDBeChem:803 xref: PMID:11375168 {source="Europe PMC"} xref: PMID:11389707 {source="Europe PMC"} xref: PMID:11483865 {source="Europe PMC"} xref: PMID:18642339 {source="Europe PMC"} xref: PMID:24093797 {source="Europe PMC"} xref: PMID:7720768 {source="Europe PMC"} xref: Reaxys:4720754 {source="Reaxys"} xref: Wikipedia:Lovastatin is_a: CHEBI:142348 ! hexahydronaphthalenes is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:26188 ! polyketide is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:87632 ! statin (naturally occurring) relationship: has_functional_parent CHEBI:34848 ! mevastatin relationship: has_functional_parent CHEBI:38655 ! (S)-2-methylbutyric acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:76956 ! Aspergillus metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H36O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PCZOHLXUXFIOCF-BXMDZJJMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "404.53964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "404.25627" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC" xsd:string [Term] id: CHEBI:4034 name: cyfluthrin namespace: chebi_ontology def: "A carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile." [] subset: 3_STAR synonym: "(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" RELATED [ChemIDplus] synonym: "cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Cyfluthrin" EXACT [KEGG_COMPOUND] xref: Beilstein:2788149 {source="Beilstein"} xref: CAS:68359-37-5 {source="ChemIDplus"} xref: CAS:68359-37-5 {source="KEGG COMPOUND"} xref: Drug_Central:4407 {source="DrugCentral"} xref: KEGG:C10982 xref: KEGG:D07761 xref: Patent:DE2709264 xref: Patent:US4218469 xref: Patent:US4287208 xref: PMID:17912691 {source="Europe PMC"} xref: PMID:18383791 {source="Europe PMC"} xref: PPDB:192 xref: Reaxys:2788149 {source="Reaxys"} is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39308 ! 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18Cl2FNO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QQODLKZGRKWIFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "434.28706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "433.06478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1" xsd:string [Term] id: CHEBI:4035 name: cyhalothrin namespace: chebi_ontology def: "A carboxylic ester obtained by formal condensation between 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol." [] subset: 3_STAR synonym: "3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" RELATED [ChemIDplus] synonym: "cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Cyhalothrin" EXACT [KEGG_COMPOUND] xref: CAS:68085-85-8 {source="ChemIDplus"} xref: CAS:68085-85-8 {source="KEGG COMPOUND"} xref: KEGG:C10983 xref: KEGG:D07762 xref: Patent:DE2802962 xref: Patent:US4183948 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50351 ! cyclopropanecarboxylate ester relationship: has_functional_parent CHEBI:39319 ! 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H19ClF3NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXQYGBMAQZUVMI-UNOMPAQXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "449.84981" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "449.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" xsd:string [Term] id: CHEBI:4045 name: cyprodinil namespace: chebi_ontology def: "A member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees." [] subset: 3_STAR synonym: "2-Anilino-4-cyclopropyl-6-methylpyrimidine" RELATED [HMDB] synonym: "4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine" RELATED [HMDB] synonym: "4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "HSDB 7019" RELATED [ChemIDplus] xref: AGR:IND21380293 {source="Europe PMC"} xref: CAS:121552-61-2 {source="ChemIDplus"} xref: CAS:121552-61-2 {source="NIST Chemistry WebBook"} xref: CAS:121552-61-2 {source="KEGG COMPOUND"} xref: HMDB:HMDB0034853 xref: KEGG:C10914 xref: Patent:EP1023838 xref: Patent:US2011021580 xref: Pesticides:cyprodinil {source="Alan Wood's Pesticides"} xref: PMID:23073993 {source="Europe PMC"} xref: PMID:23228475 {source="Europe PMC"} xref: PMID:23436777 {source="Europe PMC"} xref: PMID:23799251 {source="Europe PMC"} xref: PMID:24598029 {source="Europe PMC"} xref: PMID:24746069 {source="Europe PMC"} xref: PMID:24809493 {source="Europe PMC"} xref: PMID:24901957 {source="Europe PMC"} xref: PPDB:199 xref: Reaxys:7813601 {source="Reaxys"} is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:51454 ! cyclopropanes is_a: CHEBI:87208 ! anilinopyrimidine fungicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:72768 ! aryl hydrocarbon receptor agonist relationship: has_role CHEBI:78298 ! environmental 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 "C14H15N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAORKNGNJCEJBX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "225.28900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "225.12660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(nc(Nc2ccccc2)n1)C1CC1" xsd:string [Term] id: CHEBI:405237 name: L-canavanine zwitterion namespace: chebi_ontology def: "L-Canavanine in zwitterionic form." [] subset: 3_STAR synonym: "(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate" RELATED [IUPAC] synonym: "(2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-Canavanine" RELATED [ChEMBL] xref: MetaCyc:CANAVANINE is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_base_of CHEBI:78902 ! L-canavanine(1+) relationship: is_tautomer_of CHEBI:609827 ! L-canavanine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FSBIGDSBMBYOPN-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.17380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.09094" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NOCC[C@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:40909 name: azoxystrobin namespace: chebi_ontology def: "An aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture." [] subset: 3_STAR synonym: "(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester" RELATED [ChEBI] synonym: "methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate" RELATED [ChEBI] xref: Beilstein:8350244 {source="Beilstein"} xref: CAS:131860-33-8 {source="KEGG COMPOUND"} xref: CAS:131860-33-8 {source="ChemIDplus"} xref: KEGG:C18558 xref: Patent:EP382375 xref: Patent:US5395837 xref: PDBeChem:AZO xref: Pesticides:azoxystrobin {source="Alan Wood's Pesticides"} xref: PMID:20818521 {source="Europe PMC"} xref: PMID:21153804 {source="Europe PMC"} xref: PMID:21671616 {source="Europe PMC"} xref: PMID:21777591 {source="Europe PMC"} xref: PMID:21884765 {source="Europe PMC"} xref: PMID:22092932 {source="Europe PMC"} xref: PMID:22224459 {source="Europe PMC"} xref: PMID:22278367 {source="Europe PMC"} xref: PMID:24125711 {source="Europe PMC"} xref: PMID:24405376 {source="Europe PMC"} xref: PMID:24700092 {source="Europe PMC"} xref: PMID:24726979 {source="Europe PMC"} xref: PMID:25011117 {source="Europe PMC"} xref: PMID:25090100 {source="Europe PMC"} xref: PMID:25196149 {source="Europe PMC"} xref: PPDB:54 xref: Reaxys:8350244 {source="Reaxys"} xref: Wikipedia:Azoxystrobin is_a: CHEBI:18379 ! nitrile is_a: CHEBI:47985 ! enol ether is_a: CHEBI:48535 ! aryloxypyrimidine is_a: CHEBI:86484 ! methoxyacrylate strobilurin antifungal agent relationship: has_role CHEBI:141153 ! quinone outside inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental 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 "C22H17N3O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WFDXOXNFNRHQEC-GHRIWEEISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "403.38750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.11682" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO\\C=C(\\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1" xsd:string [Term] id: CHEBI:40910 name: azide anion namespace: chebi_ontology alt_id: CHEBI:22679 alt_id: CHEBI:40904 subset: 3_STAR synonym: "azide" EXACT IUPAC_NAME [IUPAC] synonym: "azide" RELATED [ChEBI] synonym: "AZIDE ION" RELATED [PDBeChem] synonym: "N3(-)" RELATED [IUPAC] synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14343-69-2 {source="NIST Chemistry WebBook"} xref: Gmelin:24977 {source="Gmelin"} xref: PDBeChem:AZI is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:25355 ! mitochondrial respiratory-chain inhibitor relationship: is_conjugate_base_of CHEBI:29449 ! hydrogen azide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/N3/c1-3-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVRMZWNICZWHMI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.02022" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.00977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N-]=[N+]=[N-]" xsd:string [Term] id: CHEBI:41039 name: benfotiamine namespace: chebi_ontology alt_id: CHEBI:31259 def: "A thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation." [] subset: 3_STAR synonym: "benfotiamina" RELATED INN [ChemIDplus] synonym: "benfotiamine" RELATED INN [KEGG_DRUG] synonym: "benfotiamine" RELATED INN [WHO_MedNet] synonym: "benfotiaminum" RELATED INN [ChemIDplus] synonym: "Benphothiamine" RELATED [ChemIDplus] synonym: "Benzoylthiamine monophosphate" RELATED [ChemIDplus] synonym: "Benzoylthiamine O-monophosphate" RELATED [ChemIDplus] synonym: "N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate" RELATED [ChemIDplus] synonym: "S-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate" EXACT IUPAC_NAME [IUPAC] synonym: "S-Benzoylthiamine monophosphate" RELATED [ChemIDplus] synonym: "S-Benzoylthiamine O-monophosphate" RELATED [ChemIDplus] xref: CAS:22457-89-2 {source="ChemIDplus"} xref: KEGG:D01255 xref: LINCS:LSM-5213 xref: Patent:US2006045896 xref: PDBeChem:BFT xref: PMID:21288652 {source="Europe PMC"} xref: PMID:21511829 {source="Europe PMC"} xref: PMID:21984258 {source="Europe PMC"} xref: PMID:22067901 {source="Europe PMC"} xref: PMID:22271422 {source="Europe PMC"} xref: PMID:22402947 {source="Europe PMC"} xref: PMID:22446172 {source="Europe PMC"} xref: PMID:22527094 {source="Europe PMC"} xref: PMID:22792314 {source="Europe PMC"} xref: PMID:22961478 {source="Europe PMC"} xref: PMID:22982063 {source="Europe PMC"} xref: PMID:22997160 {source="Europe PMC"} xref: PMID:23066179 {source="Europe PMC"} xref: PMID:23091724 {source="Europe PMC"} xref: PMID:23119057 {source="Europe PMC"} xref: PMID:23278494 {source="Europe PMC"} xref: PMID:23279611 {source="Europe PMC"} xref: PMID:23292796 {source="Europe PMC"} xref: PMID:23369791 {source="Europe PMC"} xref: Reaxys:771326 {source="Reaxys"} xref: Wikipedia:Benfotiamine is_a: CHEBI:24079 ! formamides is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:18385 ! thiamine(1+) relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:50267 ! protective agent relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:50847 ! immunological adjuvant relationship: has_role CHEBI:72470 ! provitamin B1 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H23N4O6PS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTNNPSLJPBRMLZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "466.44800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "466.10759" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:41218 name: mercaptoethanol namespace: chebi_ontology alt_id: CHEBI:41215 alt_id: CHEBI:6766 subset: 3_STAR synonym: "2-Mercaptoethanol" RELATED [KEGG_COMPOUND] synonym: "2-sulfanylethanol" EXACT IUPAC_NAME [IUPAC] synonym: "BETA-MERCAPTOETHANOL" RELATED [PDBeChem] synonym: "beta-mercaptoethanol" RELATED [ChEBI] synonym: "Mercaptoethanol" EXACT [KEGG_COMPOUND] synonym: "Thioglycol" RELATED [KEGG_COMPOUND] xref: Beilstein:773648 {source="Beilstein"} xref: CAS:60-24-2 {source="KEGG COMPOUND"} xref: CAS:60-24-2 {source="ChemIDplus"} xref: CAS:60-24-2 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03345 xref: Gmelin:1368 {source="Gmelin"} xref: KEGG:C00928 xref: PDBeChem:BME xref: PMID:6334792 {source="Europe PMC"} is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:47908 ! alkanethiol relationship: has_role CHEBI:176497 ! geroprotector property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DGVVWUTYPXICAM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.13444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.01394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCS" xsd:string [Term] id: CHEBI:41275 name: 1H-benzimidazole namespace: chebi_ontology alt_id: CHEBI:3028 alt_id: CHEBI:41272 def: "The 1H-tautomer of benzimidazole." [] subset: 3_STAR synonym: "1,3-benzodiazole" RELATED [ChemIDplus] synonym: "1,3-diazaindene" RELATED [ChemIDplus] synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC] synonym: "azindole" RELATED [ChemIDplus] synonym: "BENZIMIDAZOLE" RELATED [PDBeChem] synonym: "Benzimidazole" RELATED [KEGG_COMPOUND] synonym: "benzimidazole" RELATED [IUPAC] synonym: "benzoglyoxaline" RELATED [ChemIDplus] synonym: "Hbim" RELATED [IUPAC] synonym: "Hbzim" RELATED [IUPAC] synonym: "o-benzimidazole" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:109682 {source="Beilstein"} xref: CAS:51-17-2 {source="NIST Chemistry WebBook"} xref: CAS:51-17-2 {source="ChemIDplus"} xref: CAS:51-17-2 {source="KEGG COMPOUND"} xref: DrugBank:DB02962 xref: Gmelin:3106 {source="Gmelin"} xref: KEGG:C02009 xref: MetaCyc:BENZIMIDAZOLE xref: PDBeChem:BZI xref: PMID:24152176 {source="Europe PMC"} xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:109682 {source="Reaxys"} xref: Wikipedia:Benzimidazole is_a: CHEBI:36622 ! benzimidazole is_a: CHEBI:38180 ! polycyclic heteroarene relationship: is_conjugate_acid_of CHEBI:33173 ! benzimidazolide relationship: is_tautomer_of CHEBI:36623 ! 4H-benzimidazole relationship: is_tautomer_of CHEBI:36639 ! 2H-benzimidazole relationship: is_tautomer_of CHEBI:36641 ! 3aH-benzimidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYZJCKYKOHLVJF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.13602" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2[nH]cnc2c1" xsd:string [Term] id: CHEBI:41308 name: benzophenone namespace: chebi_ontology alt_id: CHEBI:3034 alt_id: CHEBI:41306 def: "The simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups." [] subset: 3_STAR synonym: "alpha-oxodiphenylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-oxoditane" RELATED [NIST_Chemistry_WebBook] synonym: "Benzophenone" EXACT [KEGG_COMPOUND] synonym: "benzophenone" EXACT IUPAC_NAME [IUPAC] synonym: "benzophenone" EXACT [UniProt] synonym: "benzoylbenzene" RELATED [NIST_Chemistry_WebBook] synonym: "Diphenyl ketone" RELATED [KEGG_COMPOUND] synonym: "DIPHENYLMETHANONE" RELATED [PDBeChem] synonym: "diphenylmethanone" EXACT IUPAC_NAME [IUPAC] synonym: "Ph2CO" RELATED [ChEBI] xref: Beilstein:1238185 {source="Beilstein"} xref: CAS:119-61-9 {source="KEGG COMPOUND"} xref: CAS:119-61-9 {source="NIST Chemistry WebBook"} xref: CAS:119-61-9 {source="ChemIDplus"} xref: Chemspider:2991 xref: DrugBank:DB01878 xref: Gmelin:4256 {source="Gmelin"} xref: HMDB:HMDB0032049 xref: KEGG:C06354 xref: PDBeChem:BZQ xref: PMID:10728861 {source="Europe PMC"} xref: PMID:10864504 {source="Europe PMC"} xref: PMID:10877357 {source="Europe PMC"} xref: PMID:14673848 {source="Europe PMC"} xref: PMID:15373829 {source="Europe PMC"} xref: PMID:15672204 {source="Europe PMC"} xref: PMID:16212356 {source="Europe PMC"} xref: PMID:16820853 {source="Europe PMC"} xref: PMID:16853025 {source="Europe PMC"} xref: PMID:16999485 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17955805 {source="Europe PMC"} xref: PMID:19388040 {source="Europe PMC"} xref: PMID:19655709 {source="Europe PMC"} xref: PMID:19939518 {source="Europe PMC"} xref: PMID:20534002 {source="Europe PMC"} xref: PMID:21238557 {source="Europe PMC"} xref: PMID:21277784 {source="Europe PMC"} xref: PMID:21919502 {source="Europe PMC"} xref: PMID:23963450 {source="Europe PMC"} xref: PMID:24226914 {source="Europe PMC"} xref: PMID:25788150 {source="Europe PMC"} xref: PMID:26254646 {source="Europe PMC"} xref: PMID:26282042 {source="Europe PMC"} xref: PMID:30720459 {source="Europe PMC"} xref: PMID:32736220 {source="Europe PMC"} xref: PMID:33682414 {source="Europe PMC"} xref: Reaxys:1238185 {source="Reaxys"} xref: Wikipedia:Benzophenone is_a: CHEBI:22726 ! benzophenones relationship: has_role CHEBI:47868 ! photosensitizing 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 "C13H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWCCWEUUXYIKHB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.222" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C(C1=CC=CC=C1)C1=CC=CC=C1" xsd:string [Term] id: CHEBI:41320 name: 1,3-diphenylurea namespace: chebi_ontology def: "A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera)." [] subset: 3_STAR synonym: "1,3-diphenylcarbamide" RELATED [ChemIDplus] synonym: "1,3-DIPHENYLUREA" EXACT [PDBeChem] synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC] synonym: "carbanilide" RELATED [ChemIDplus] synonym: "diphenylcarbamide" RELATED [ChemIDplus] synonym: "diphenylurea" RELATED [ChemIDplus] synonym: "N,N'-diphenylurea" RELATED [NIST_Chemistry_WebBook] synonym: "N-phenyl-N'-phenylurea" RELATED [NIST_Chemistry_WebBook] synonym: "s-diphenylurea" RELATED [ChemIDplus] synonym: "sym-diphenylurea" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:782650 {source="Beilstein"} xref: CAS:102-07-8 {source="ChemIDplus"} xref: CAS:102-07-8 {source="NIST Chemistry WebBook"} xref: DrugBank:DB07496 xref: Gmelin:143821 {source="Gmelin"} xref: HMDB:HMDB0032066 xref: Patent:US2010273876 xref: PDBeChem:BSU xref: PMID:20727675 {source="Europe PMC"} xref: PMID:7498450 {source="Europe PMC"} xref: Reaxys:782650 {source="Reaxys"} is_a: CHEBI:134043 ! phenylureas relationship: has_role CHEBI:23530 ! cytokinin 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 "C13H12N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWEHVDNNLFDJLR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "212.248" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "212.09496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O" xsd:string [Term] id: CHEBI:41550 name: fluoroform namespace: chebi_ontology alt_id: CHEBI:24073 alt_id: CHEBI:41543 subset: 3_STAR synonym: "carbon trifluoride" RELATED [UM-BBD] synonym: "CHF3" RELATED [IUPAC] synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC] synonym: "Freon 23" RELATED [ChemIDplus] synonym: "Freon F-23" RELATED [NIST_Chemistry_WebBook] synonym: "methyl trifluoride" RELATED [NIST_Chemistry_WebBook] synonym: "TRIFLUOROMETHANE" RELATED [PDBeChem] xref: Beilstein:1731035 {source="Beilstein"} xref: CAS:75-46-7 {source="NIST Chemistry WebBook"} xref: CAS:75-46-7 {source="ChemIDplus"} xref: Gmelin:1543 {source="Gmelin"} xref: PDBeChem:CFT xref: UM-BBD_compID:c0802 {source="UM-BBD"} is_a: CHEBI:39281 ! fluoromethanes 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 "CHF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHF3/c2-1(3)4/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPDWGBQVDMORPB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "70.01385" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.00303" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(F)(F)F" xsd:string [Term] id: CHEBI:41607 name: crotonaldehyde namespace: chebi_ontology def: "An enal consisting of propene having a formyl group at the 1-position." [] subset: 3_STAR synonym: "(2E)-BUT-2-ENAL" RELATED [PDBeChem] synonym: "(2E)-but-2-enal" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-crotonaldehyde" RELATED [ChEBI] synonym: "1-formylpropene" RELATED [ChemIDplus] synonym: "2-Butenal" RELATED [KEGG_COMPOUND] synonym: "aldehyde crotonique" RELATED [ChemIDplus] synonym: "beta-methylacrolein" RELATED [ChemIDplus] synonym: "crotonal" RELATED [ChemIDplus] synonym: "crotonic aldehyde" RELATED [ChemIDplus] synonym: "crotylaldehyde" RELATED [ChemIDplus] synonym: "methylpropenal" RELATED [ChemIDplus] synonym: "propylene aldehyde" RELATED [ChemIDplus] synonym: "trans-2-butenal" RELATED [ChemIDplus] synonym: "trans-2-butenaldehyde" RELATED [ChemIDplus] synonym: "trans-but-2-enal" RELATED [ChEBI] synonym: "trans-crotonaldehyde" RELATED [ChEBI] xref: CAS:123-73-9 {source="ChemIDplus"} xref: CAS:4170-30-3 {source="KEGG COMPOUND"} xref: KEGG:C19377 xref: PDBeChem:CRD xref: PMID:20153411 {source="Europe PMC"} xref: PMID:20672270 {source="Europe PMC"} xref: PMID:20736172 {source="Europe PMC"} xref: PMID:21238556 {source="Europe PMC"} xref: PMID:21306579 {source="Europe PMC"} xref: Reaxys:1209254 {source="Reaxys"} is_a: CHEBI:51688 ! enal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MLUCVPSAIODCQM-NSCUHMNNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "70.08980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "70.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)\\C=C\\C" xsd:string [Term] id: CHEBI:41609 name: carbonate namespace: chebi_ontology alt_id: CHEBI:29201 alt_id: CHEBI:41605 subset: 3_STAR synonym: "[CO3](2-)" RELATED [IUPAC] synonym: "carbonate" EXACT [IUPAC] synonym: "CARBONATE ION" RELATED [PDBeChem] synonym: "CO3(2-)" RELATED [ChEBI] synonym: "Karbonat" RELATED [ChEBI] synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3600898 {source="Beilstein"} xref: CAS:3812-32-6 {source="ChemIDplus"} xref: Gmelin:1559 {source="Gmelin"} xref: PDBeChem:CO3 is_a: CHEBI:35604 ! carbon oxoanion relationship: is_conjugate_base_of CHEBI:17544 ! hydrogencarbonate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BVKZGUZCCUSVTD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.00890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.98584" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([O-])=O" xsd:string [Term] id: CHEBI:4167 name: D-glucopyranose namespace: chebi_ontology def: "A glucopyranose having D-configuration." [] subset: 3_STAR synonym: "D-Glc" RELATED [ChEBI] synonym: "D-Glcp" RELATED [ChEBI] synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glucose" RELATED [KEGG_COMPOUND] synonym: "D-glucose" RELATED [UniProt] synonym: "Dextrose" RELATED [KEGG_COMPOUND] synonym: "Glc-OH" RELATED [ChEBI] synonym: "Glucose" RELATED [KEGG_COMPOUND] synonym: "glucose" RELATED [ChEBI] synonym: "Grape sugar" RELATED [KEGG_COMPOUND] synonym: "WURCS=2.0/1,1,0/[a2122h-1x_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1281604 {source="Beilstein"} xref: CAS:2280-44-6 {source="ChemIDplus"} xref: GlyGen:G15021LG xref: GlyTouCan:G15021LG xref: Gmelin:83256 {source="Gmelin"} xref: HMDB:HMDB0000122 xref: KEGG:C00031 xref: KEGG:D00009 xref: KNApSAcK:C00001122 xref: MetaCyc:D-Glucose xref: PMID:15987845 {source="Europe PMC"} xref: PMID:16901854 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17928662 {source="Europe PMC"} xref: PMID:19913595 {source="Europe PMC"} xref: PMID:26812026 {source="Europe PMC"} xref: PMID:32619908 {source="Europe PMC"} xref: PMID:7524207 {source="Europe PMC"} xref: PMID:9140037 {source="Europe PMC"} xref: PMID:9501190 {source="Europe PMC"} xref: PMID:9506998 {source="Europe PMC"} xref: PMID:9545565 {source="Europe PMC"} xref: Reaxys:1281604 {source="Reaxys"} xref: Wikipedia:Glucose is_a: CHEBI:17634 ! D-glucose is_a: CHEBI:37661 ! glucopyranose 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 "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-GASJEMHNSA-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]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:41808 name: decane namespace: chebi_ontology alt_id: CHEBI:32894 alt_id: CHEBI:41801 def: "A straight-chain alkane with 10 carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]8-CH3" RELATED [IUPAC] synonym: "DECANE" EXACT [PDBeChem] synonym: "decane" EXACT IUPAC_NAME [IUPAC] synonym: "Dekan" RELATED [ChEBI] synonym: "n-decane" RELATED [NIST_Chemistry_WebBook] synonym: "n-Dekan" RELATED [ChEBI] xref: Beilstein:1696981 {source="ChemIDplus"} xref: CAS:124-18-5 {source="NIST Chemistry WebBook"} xref: CAS:124-18-5 {source="ChemIDplus"} xref: DrugBank:DB02826 xref: Gmelin:67816 {source="Gmelin"} xref: HMDB:HMDB0031450 xref: LIPID_MAPS_instance:LMFA11000568 {source="LIPID MAPS"} xref: MetaCyc:CPD-9287 xref: PDBeChem:D10 xref: PMID:11762597 {source="Europe PMC"} xref: Reaxys:1696981 {source="Reaxys"} xref: Wikipedia:Decane is_a: CHEBI:18310 ! alkane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H22" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIOQZVSQGTUSAI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "142.28168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "142.17215" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCC" xsd:string [Term] id: CHEBI:41879 name: dexamethasone namespace: chebi_ontology alt_id: CHEBI:41873 alt_id: CHEBI:4461 def: "A fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids." [] subset: 3_STAR synonym: "(11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione" RELATED [ChemIDplus] synonym: "1-dehydro-16alpha-methyl-9alpha-fluorohydrocortisone" RELATED [NIST_Chemistry_WebBook] synonym: "16alpha-methyl-9alpha-fluoro-1-dehydrocortisol" RELATED [NIST_Chemistry_WebBook] synonym: "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "9alpha-fluoro-16alpha-methylprednisolone" RELATED [NIST_Chemistry_WebBook] synonym: "Aeroseb-Dex" RELATED BRAND_NAME [ChemIDplus] synonym: "Auxiron" RELATED BRAND_NAME [ChemIDplus] synonym: "Azium" RELATED BRAND_NAME [ChemIDplus] synonym: "Calonat" RELATED BRAND_NAME [ChemIDplus] synonym: "Corson" RELATED BRAND_NAME [ChEBI] synonym: "Cortisumman" RELATED BRAND_NAME [ChemIDplus] synonym: "Decacort" RELATED BRAND_NAME [ChEBI] synonym: "Decadron" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Decaject" RELATED BRAND_NAME [ChemIDplus] synonym: "Decalix" RELATED BRAND_NAME [ChemIDplus] synonym: "Decameth" RELATED BRAND_NAME [ChemIDplus] synonym: "Dexacortal" RELATED BRAND_NAME [ChemIDplus] synonym: "Dexacortin" RELATED BRAND_NAME [ChemIDplus] synonym: "dexametasona" RELATED INN [WHO_MedNet] synonym: "Dexamethasone" EXACT [KEGG_DRUG] synonym: "dexamethasone" EXACT [UniProt] synonym: "dexamethasone" RELATED INN [WHO_MedNet] synonym: "dexamethasonum" RELATED INN [WHO_MedNet] synonym: "Dexason" RELATED BRAND_NAME [ChemIDplus] synonym: "Dexasone" RELATED BRAND_NAME [ChemIDplus] synonym: "DexPak" RELATED BRAND_NAME [ChemIDplus] synonym: "Diodex" RELATED BRAND_NAME [ChEBI] synonym: "fluormethylprednisolone" RELATED [VSDB] synonym: "Hexadrol" RELATED BRAND_NAME [ChemIDplus] synonym: "Maxidex" RELATED BRAND_NAME [ChemIDplus] synonym: "Millicorten" RELATED BRAND_NAME [ChemIDplus] synonym: "Oradexon" RELATED BRAND_NAME [ChemIDplus] synonym: "Ozurdex" RELATED BRAND_NAME [ChEBI] synonym: "Solurex" RELATED BRAND_NAME [ChEBI] synonym: "Zema-Pak" RELATED BRAND_NAME [ChEBI] xref: Beilstein:2066652 {source="Beilstein"} xref: CAS:50-02-2 {source="ChemIDplus"} xref: CAS:50-02-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:824 {source="DrugCentral"} xref: DrugBank:DB01234 xref: FooDB:FDB001355 xref: HMDB:HMDB0015364 xref: KEGG:C15643 xref: KEGG:D00292 xref: MetaCyc:CPD-10549 xref: Patent:DE1113690 xref: Patent:GB869511 xref: Patent:US3007923 xref: PMID:11508649 {source="Europe PMC"} xref: PMID:12151000 {source="Europe PMC"} xref: PMID:12686538 {source="Europe PMC"} xref: PMID:18272184 {source="Europe PMC"} xref: PMID:18524938 {source="Europe PMC"} xref: PMID:19779450 {source="Europe PMC"} xref: PMID:20850457 {source="Europe PMC"} xref: PMID:26602186 {source="Europe PMC"} xref: PMID:29958267 {source="Europe PMC"} xref: PMID:31391291 {source="Europe PMC"} xref: PMID:32195984 {source="Europe PMC"} xref: PMID:32280693 {source="Europe PMC"} xref: PMID:32496907 {source="Europe PMC"} xref: PMID:32551464 {source="Europe PMC"} xref: PMID:32570995 {source="Europe PMC"} xref: Reaxys:2066652 {source="Reaxys"} xref: VSDB:1769 xref: Wikipedia:Dexamethasone is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:50830 ! fluorinated steroid is_a: CHEBI:77166 ! 3-oxo-Delta(1),Delta(4)-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:37962 ! adrenergic agent relationship: has_role CHEBI:50919 ! antiemetic 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 "C22H29FO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UREBDLICKHMUKA-CXSFZGCWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "392.467" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "392.19990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O" xsd:string [Term] id: CHEBI:41899 name: decylamine-N,N-dimethyl-N-oxide namespace: chebi_ontology def: "A tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine." [] subset: 3_STAR synonym: "Capric dimethyl amine oxide" RELATED [ChemIDplus] synonym: "Decyl dimethyl amine oxide" RELATED [ChemIDplus] synonym: "decyl(dimethyl)amine oxide" EXACT IUPAC_NAME [IUPAC] synonym: "Decylamine oxide" RELATED [ChemIDplus] synonym: "N,N-Dimethyl-1-decanamine-N-oxide" RELATED [ChemIDplus] synonym: "N,N-dimethyldecylamine N-oxide" RELATED [ChEBI] xref: CAS:2605-79-0 {source="ChemIDplus"} xref: PDBeChem:DDQ xref: PMID:15896049 {source="Europe PMC"} xref: Reaxys:2352550 {source="Reaxys"} is_a: CHEBI:134363 ! tertiary amine oxide 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 "C12H27NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZRKZFNZPJKEWPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "201.349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([N+](C)([O-])C)CCCCCCCCC" xsd:string [Term] id: CHEBI:41921 name: 1H-indene namespace: chebi_ontology alt_id: CHEBI:33051 alt_id: CHEBI:41918 def: "An ortho-fused bicyclic arene comprising of benzene and cyclopentene rings." [] subset: 3_STAR synonym: "1H-indene" EXACT IUPAC_NAME [IUPAC] synonym: "Inden" RELATED [ChemIDplus] synonym: "INDENE" RELATED [PDBeChem] synonym: "indene" RELATED [NIST_Chemistry_WebBook] synonym: "indonaphthene" RELATED [ChemIDplus] xref: Beilstein:635873 {source="Beilstein"} xref: CAS:95-13-6 {source="NIST Chemistry WebBook"} xref: CAS:95-13-6 {source="ChemIDplus"} xref: DrugBank:DB02815 xref: Gmelin:27265 {source="Gmelin"} xref: PDBeChem:DEN xref: PMID:24217495 {source="Europe PMC"} xref: PMID:24804069 {source="Europe PMC"} xref: Reaxys:635873 {source="Reaxys"} xref: Wikipedia:Indene is_a: CHEBI:35426 ! ortho-fused bicyclic arene is_a: CHEBI:37910 ! indene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBYIRNPNPLQARY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.06260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C=Cc2ccccc12" xsd:string [Term] id: CHEBI:41922 name: diethylstilbestrol namespace: chebi_ontology alt_id: CHEBI:41920 alt_id: CHEBI:4531 def: "An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups." [] subset: 3_STAR synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" RELATED [ChemIDplus] synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" RELATED [NIST_Chemistry_WebBook] synonym: "DES" RELATED [KEGG_COMPOUND] synonym: "Diethylstilbestrol" EXACT [KEGG_COMPOUND] synonym: "diethylstilbestrol" RELATED INN [ChEBI] synonym: "diethylstilbestrol" RELATED INN [ChemIDplus] synonym: "diethylstilbestrolum" RELATED INN [ChemIDplus] synonym: "dietilestilbestrol" RELATED INN [ChemIDplus] synonym: "Distilbene" RELATED BRAND_NAME [DrugBank] synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" RELATED [NIST_Chemistry_WebBook] synonym: "trans-Diethylstilbesterol" RELATED [DrugBank] synonym: "trans-Diethylstilbestrol" RELATED [DrugBank] synonym: "trans-Diethylstilboesterol" RELATED [DrugBank] xref: Beilstein:2056095 {source="ChemIDplus"} xref: CAS:56-53-1 {source="ChemIDplus"} xref: CAS:56-53-1 {source="NIST Chemistry WebBook"} xref: CAS:56-53-1 {source="KEGG COMPOUND"} xref: Drug_Central:875 {source="DrugCentral"} xref: DrugBank:DB00255 xref: FooDB:FDB007498 xref: HMDB:HMDB0014400 xref: KEGG:C07620 xref: KEGG:D00577 xref: PDBeChem:DES xref: PMID:12877905 {source="Europe PMC"} xref: PMID:15322263 {source="Europe PMC"} xref: PMID:16665969 {source="Europe PMC"} xref: PMID:19303142 {source="Europe PMC"} xref: PMID:21795073 {source="Europe PMC"} xref: PMID:21852823 {source="Europe PMC"} xref: PMID:24247716 {source="Europe PMC"} xref: PMID:25934356 {source="Europe PMC"} xref: PMID:28461243 {source="Europe PMC"} xref: PMID:29344720 {source="Europe PMC"} xref: PMID:29609831 {source="Europe PMC"} xref: PMID:29658110 {source="Europe PMC"} xref: PMID:30049842 {source="Europe PMC"} xref: PMID:30153466 {source="Europe PMC"} xref: PMID:30594671 {source="Europe PMC"} xref: PMID:30685453 {source="Europe PMC"} xref: PMID:30758926 {source="Europe PMC"} xref: PMID:30866048 {source="Europe PMC"} xref: PMID:31119342 {source="Europe PMC"} xref: PMID:31119346 {source="Europe PMC"} xref: PMID:31247589 {source="Europe PMC"} xref: PMID:31259848 {source="Europe PMC"} xref: PMID:31280197 {source="Europe PMC"} xref: PMID:31283846 {source="Europe PMC"} xref: PMID:31300300 {source="Europe PMC"} xref: PMID:8832405 {source="Europe PMC"} xref: PMID:9202463 {source="Europe PMC"} xref: Wikipedia:Diethylstilbestrol is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:78840 ! olefinic compound relationship: has_role CHEBI:137626 ! EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor relationship: has_role CHEBI:138880 ! autophagy inducer relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:38215 ! calcium channel blocker relationship: has_role CHEBI:49200 ! EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:76988 ! xenoestrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H20O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RGLYKWWBQGJZGM-ISLYRVAYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.35020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.14633" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1" xsd:string [Term] id: CHEBI:4194 name: D-hexose namespace: chebi_ontology def: "A hexose that has D-configuration at position 5." [] subset: 3_STAR synonym: "D-hexopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "D-Hexose" EXACT [KEGG_COMPOUND] synonym: "D-hexose" EXACT [UniProt] synonym: "D-hexoses" RELATED [ChEBI] xref: KEGG:C00738 is_a: CHEBI:18133 ! 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:41983 name: 4'-epidoxorubicinium namespace: chebi_ontology def: "An anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin." [] subset: 3_STAR synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "4'-EPIDOXORUBICIN" RELATED [PDBeChem] xref: PDBeChem:DM6 is_a: CHEBI:64678 ! anthracycline cation relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: is_conjugate_base_of CHEBI:47898 ! 4'-epidoxorubicin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30NO11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOJJSUZBOXZQNB-VTZDEGQISA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "544.52720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "544.18134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" xsd:string [Term] id: CHEBI:42017 name: 2,4-dinitrophenol namespace: chebi_ontology alt_id: CHEBI:42013 alt_id: CHEBI:918 def: "A dinitrophenol having the nitro groups at the 2- and 4-positions." [] subset: 3_STAR synonym: "1-hydroxy-2,4-dinitrobenzene" RELATED [ChemIDplus] synonym: "2,4-DINITROPHENOL" EXACT [PDBeChem] synonym: "2,4-Dinitrophenol" EXACT [KEGG_COMPOUND] synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-DNP" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-dinitrophenol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1246142 {source="Beilstein"} xref: CAS:51-28-5 {source="ChemIDplus"} xref: CAS:51-28-5 {source="KEGG COMPOUND"} xref: CAS:51-28-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04528 xref: Gmelin:103005 {source="Gmelin"} xref: KEGG:C02496 xref: LINCS:LSM-20951 xref: MetaCyc:CPD-8179 xref: PDBeChem:DNF xref: PMID:10509480 {source="Europe PMC"} xref: PMID:10888472 {source="Europe PMC"} xref: PMID:13532746 {source="Europe PMC"} xref: PMID:15307184 {source="Europe PMC"} xref: PMID:16661637 {source="Europe PMC"} xref: PMID:18505478 {source="Europe PMC"} xref: PMID:25281383 {source="Europe PMC"} xref: PMID:5959282 {source="Europe PMC"} xref: PMID:9129253 {source="Europe PMC"} xref: Reaxys:1246142 {source="Reaxys"} xref: Wikipedia:2\,4-Dinitrophenol is_a: CHEBI:39352 ! dinitrophenol relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:73267 ! oxidative phosphorylation inhibitor relationship: has_role CHEBI:76976 ! bacterial xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:84561 ! 2,4-dinitrophenol(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFBJCMHMOXMLKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.10640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "184.01202" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:42111 name: (R)-lactic acid namespace: chebi_ontology alt_id: CHEBI:341 alt_id: CHEBI:42105 alt_id: CHEBI:43701 def: "An optically active form of lactic acid having (R)-configuration." [] subset: 3_STAR synonym: "(-)-lactic acid" RELATED [ChemIDplus] synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-(-)-lactic acid" RELATED [ChemIDplus] synonym: "D-2-Hydroxypropanoic acid" RELATED [KEGG_COMPOUND] synonym: "D-2-Hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Lactic acid" RELATED [KEGG_COMPOUND] synonym: "D-lactic acid" RELATED [ChemIDplus] synonym: "D-Milchsaeure" RELATED [ChEBI] synonym: "LACTIC ACID" RELATED [PDBeChem] xref: Beilstein:1720252 {source="Beilstein"} xref: CAS:10326-41-7 {source="ChemIDplus"} xref: CAS:10326-41-7 {source="KEGG COMPOUND"} xref: DrugBank:DB03066 xref: DrugBank:DB04398 xref: Gmelin:362718 {source="Gmelin"} xref: HMDB:HMDB0001311 xref: KEGG:C00256 xref: KNApSAcK:C00019549 xref: PDBeChem:LAC xref: PMID:21842515 {source="Europe PMC"} xref: PMID:22127808 {source="Europe PMC"} xref: PMID:22277286 {source="Europe PMC"} xref: PMID:22344644 {source="Europe PMC"} xref: Reaxys:1720252 {source="Reaxys"} xref: Wikipedia:Lactic_acid is_a: CHEBI:78320 ! 2-hydroxypropanoic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16004 ! (R)-lactate relationship: is_enantiomer_of CHEBI:422 ! (S)-lactic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](O)C(O)=O" xsd:string [Term] id: CHEBI:421840 name: O-methylsalicylic acid namespace: chebi_ontology def: "A methoxybenzoic acid that is the methyl ether of salicylic acid." [] subset: 3_STAR synonym: "2-Anisic acid" RELATED [ChemIDplus] synonym: "2-Methoxy-benzoic acid" RELATED [ChEMBL] synonym: "2-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "o-anisic acid" RELATED [ChEBI] synonym: "o-Methoxybenzoic acid" RELATED [ChemIDplus] synonym: "ortho-methoxybenzoic acid" RELATED [ChEBI] synonym: "Salicylic acid methyl ether" RELATED [ChemIDplus] xref: Beilstein:509929 {source="Beilstein"} xref: CAS:579-75-9 {source="NIST Chemistry WebBook"} xref: CAS:579-75-9 {source="ChemIDplus"} xref: HMDB:HMDB0032604 xref: PMID:1650428 {source="Europe PMC"} xref: PMID:3425858 {source="Europe PMC"} xref: PMID:9252874 {source="Europe PMC"} xref: Reaxys:509929 {source="Reaxys"} xref: Wikipedia:2-Methoxybenzoic_acid xref: Wikipedia:O-Methoxybenzoic_acid is_a: CHEBI:25238 ! methoxybenzoic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35617 ! flavouring agent relationship: is_conjugate_acid_of CHEBI:59128 ! O-methylsalicylate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ILUJQPXNXACGAN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1C(O)=O" xsd:string [Term] id: CHEBI:42191 name: EDTA(4-) namespace: chebi_ontology alt_id: CHEBI:30378 def: "A tetracarboxylic acid anion formed by deprotonation of all four carboxy groups in ethylenediaminetetraacetic acid (EDTA)." [] subset: 3_STAR synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC] synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" RELATED [ChemIDplus] synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" RELATED [IUPAC] synonym: "EDTA tetraanion" RELATED [ChEBI] synonym: "EDTA, ion(4-)" RELATED [ChemIDplus] synonym: "ethylenediamine tetraacetic acid tetraanion" RELATED [ChEBI] synonym: "ethylenediaminetetraacetate" RELATED [IUPAC] synonym: "ethylenediaminetetraacetate tetraanion" RELATED [ChEBI] xref: AGR:IND601129247 {source="Europe PMC"} xref: AGR:IND605249959 {source="Europe PMC"} xref: Beilstein:3914756 {source="Beilstein"} xref: CAS:150-43-6 {source="ChemIDplus"} xref: Gmelin:144943 {source="Gmelin"} xref: PMID:11370764 {source="Europe PMC"} xref: PMID:16472851 {source="Europe PMC"} xref: PMID:22116197 {source="Europe PMC"} xref: PMID:22232891 {source="Europe PMC"} xref: PMID:23587055 {source="Europe PMC"} xref: PMID:31704581 {source="Europe PMC"} xref: PMID:32821617 {source="Europe PMC"} xref: PMID:33811400 {source="Europe PMC"} xref: PMID:34152137 {source="Europe PMC"} xref: PMID:34277313 {source="Europe PMC"} is_a: CHEBI:35754 ! tetracarboxylic acid anion relationship: is_conjugate_base_of CHEBI:63131 ! EDTA(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCXVZYZYPLLWCC-UHFFFAOYSA-J" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "288.06156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" xsd:string [Term] id: CHEBI:422 name: (S)-lactic acid namespace: chebi_ontology def: "An optically active form of lactic acid having (S)-configuration." [] subset: 3_STAR synonym: "(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-hydroxypropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-(+)-alpha-hydroxypropionic acid" RELATED [ChemIDplus] synonym: "L-(+)-lactic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Lactic acid" RELATED [KEGG_COMPOUND] synonym: "L-Milchsaeure" RELATED [ChEBI] xref: Beilstein:1720251 {source="Beilstein"} xref: CAS:79-33-4 {source="NIST Chemistry WebBook"} xref: CAS:79-33-4 {source="ChemIDplus"} xref: CAS:79-33-4 {source="KEGG COMPOUND"} xref: Gmelin:362717 {source="Gmelin"} xref: HMDB:HMDB0000190 xref: KEGG:C00186 xref: KNApSAcK:C00001191 xref: PMID:21996028 {source="Europe PMC"} xref: PMID:22336740 {source="Europe PMC"} xref: PMID:22367529 {source="Europe PMC"} xref: PMID:22424924 {source="Europe PMC"} xref: PMID:22443585 {source="Europe PMC"} xref: PMID:22461545 {source="Europe PMC"} xref: PMID:22534372 {source="Europe PMC"} xref: PMID:22538963 {source="Europe PMC"} xref: PMID:22578598 {source="Europe PMC"} xref: Reaxys:1720251 {source="Reaxys"} xref: Wikipedia:Lactic_Acid is_a: CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid is_a: CHEBI:78320 ! 2-hydroxypropanoic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16651 ! (S)-lactate relationship: is_enantiomer_of CHEBI:42111 ! (R)-lactic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVTAAEKCZFNVCJ-REOHCLBHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.07794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.03169" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](O)C(O)=O" xsd:string [Term] id: CHEBI:42266 name: ethane namespace: chebi_ontology alt_id: CHEBI:23975 alt_id: CHEBI:42260 def: "An alkane comprising of two carbon atoms." [] subset: 3_STAR synonym: "Aethan" RELATED [ChEBI] synonym: "bimethyl" RELATED [NIST_Chemistry_WebBook] synonym: "C2H6" RELATED [ChEBI] synonym: "CH3-CH3" RELATED [IUPAC] synonym: "dimethyl" RELATED [NIST_Chemistry_WebBook] synonym: "Ethan" RELATED [ChEBI] synonym: "ETHANE" EXACT [PDBeChem] synonym: "ethane" EXACT IUPAC_NAME [IUPAC] synonym: "ethyl hydride" RELATED [NIST_Chemistry_WebBook] synonym: "methylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "R-170" RELATED [ChEBI] xref: Beilstein:1730716 {source="Beilstein"} xref: CAS:74-84-0 {source="ChemIDplus"} xref: CAS:74-84-0 {source="NIST Chemistry WebBook"} xref: Gmelin:212 {source="Gmelin"} xref: PMID:12826252 {source="Europe PMC"} xref: PMID:14664856 {source="Europe PMC"} xref: PMID:16236899 {source="Europe PMC"} xref: Reaxys:1730716 {source="Reaxys"} xref: Wikipedia:Ethane is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:76924 ! plant metabolite 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 "C2H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6/c1-2/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OTMSDBZUPAUEDD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "30.06904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "30.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC" xsd:string [Term] id: CHEBI:42355 name: erythromycin A namespace: chebi_ontology alt_id: CHEBI:112506 alt_id: CHEBI:23950 alt_id: CHEBI:28672 alt_id: CHEBI:42352 alt_id: CHEBI:4841 alt_id: CHEBI:4843 def: "An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" RELATED [IUPAC] synonym: "3''-O-demethylerythromycin" RELATED [ChemIDplus] synonym: "Abomacetin" RELATED [KEGG_COMPOUND] synonym: "eritromicina" RELATED INN [ChemIDplus] synonym: "erthromycin" RELATED [ChEBI] synonym: "ERYTHROMYCIN" RELATED [ChEMBL] synonym: "Erythromycin" RELATED [ChEMBL] synonym: "Erythromycin" RELATED [KEGG_COMPOUND] synonym: "erythromycin" EXACT IUPAC_NAME [IUPAC] synonym: "erythromycin" RELATED INN [ChemIDplus] synonym: "ERYTHROMYCIN A" EXACT [PDBeChem] synonym: "Erythromycin A" EXACT [ChEMBL] synonym: "Erythromycin A" EXACT [KEGG_COMPOUND] synonym: "Erythromycin C" RELATED [KEGG_COMPOUND] synonym: "erythromycine" RELATED INN [ChemIDplus] synonym: "erythromycinum" RELATED INN [ChemIDplus] xref: Beilstein:75000 {source="Beilstein"} xref: Beilstein:75279 {source="Beilstein"} xref: CAS:114-07-8 {source="ChemIDplus"} xref: CAS:114-07-8 {source="KEGG COMPOUND"} xref: CAS:1675-02-1 {source="ChemIDplus"} xref: Drug_Central:1048 {source="DrugCentral"} xref: DrugBank:DB00199 xref: KEGG:C01912 xref: KEGG:D00140 xref: LINCS:LSM-3416 xref: LIPID_MAPS_instance:LMPK04000006 {source="LIPID MAPS"} xref: MetaCyc:CPD-13804 xref: Patent:US2823203 xref: PDBeChem:ERY xref: Reaxys:75279 {source="Reaxys"} is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:48848 ! erythronolide A relationship: is_conjugate_base_of CHEBI:64268 ! erythromycin A(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H67NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ULGZDMOVFRHVEP-RWJQBGPGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "733.92680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "733.46124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:42471 name: forskolin namespace: chebi_ontology def: "A labdane diterpenoid isolated from the Indian Coleus plant." [] subset: 3_STAR synonym: "(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" RELATED [ChemIDplus] synonym: "Coleonol" RELATED [KEGG_COMPOUND] synonym: "Coleonolk" RELATED [KEGG_COMPOUND] synonym: "Colforsin" RELATED [KEGG_COMPOUND] synonym: "colforsin" RELATED INN [ChemIDplus] synonym: "colforsina" RELATED INN [ChemIDplus] synonym: "colforsine" RELATED INN [ChemIDplus] synonym: "colforsinum" RELATED INN [ChemIDplus] synonym: "FORSKOLIN" EXACT [PDBeChem] synonym: "Forskolin" EXACT [KEGG_COMPOUND] xref: Beilstein:4300863 {source="Beilstein"} xref: CAS:66428-89-5 {source="ChemIDplus"} xref: CAS:66575-29-9 {source="ChemIDplus"} xref: CAS:66575-29-9 {source="KEGG COMPOUND"} xref: DrugBank:DB02587 xref: KEGG:C09076 xref: KEGG:D03584 xref: KNApSAcK:C00003416 xref: Patent:DE2557784 xref: Patent:US4088659 xref: Patent:US4476140 xref: PDBeChem:FOK xref: PMID:11816015 {source="Europe PMC"} xref: PMID:12676767 {source="Europe PMC"} xref: PMID:12836714 {source="Europe PMC"} xref: PMID:14691682 {source="Europe PMC"} xref: PMID:15135319 {source="Europe PMC"} xref: PMID:15380183 {source="Europe PMC"} xref: PMID:1547891 {source="Europe PMC"} xref: PMID:15525467 {source="Europe PMC"} xref: PMID:16644480 {source="Europe PMC"} xref: PMID:17570033 {source="Europe PMC"} xref: PMID:19831022 {source="Europe PMC"} xref: PMID:7755573 {source="Europe PMC"} xref: PMID:7875530 {source="Europe PMC"} xref: PMID:7898427 {source="Europe PMC"} xref: PMID:7929167 {source="Europe PMC"} xref: PMID:8489512 {source="Europe PMC"} xref: PMID:8985363 {source="Europe PMC"} xref: PMID:9478958 {source="Europe PMC"} xref: PMID:9828101 {source="Europe PMC"} xref: Reaxys:4300863 {source="Reaxys"} xref: Wikipedia:Forskolin is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:27136 ! triol is_a: CHEBI:36770 ! labdane diterpenoid is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:50427 ! platelet aggregation inhibitor relationship: has_role CHEBI:64946 ! anti-HIV agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:78547 ! protein kinase A agonist relationship: has_role CHEBI:78548 ! adenylate cyclase agonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H34O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OHCQJHSOBUTRHG-KGGHGJDLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.50120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.23045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" xsd:string [Term] id: CHEBI:42485 name: formyl group namespace: chebi_ontology alt_id: CHEBI:24089 alt_id: CHEBI:42480 subset: 3_STAR synonym: "-CH(O)" RELATED [IUPAC] synonym: "-CHO" RELATED [IUPAC] synonym: "aldehyde group" EXACT IUPAC_NAME [IUPAC] synonym: "carbaldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "Fo" RELATED [CBN] synonym: "formyl" EXACT IUPAC_NAME [IUPAC] synonym: "FORMYL GROUP" EXACT [PDBeChem] synonym: "H-CO-" RELATED [IUPAC] synonym: "methanoyl" RELATED [IUPAC] xref: PDBeChem:FOR is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:30751 ! formic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01804" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(*)=O" xsd:string [Term] id: CHEBI:42491 name: flavone namespace: chebi_ontology alt_id: CHEBI:42486 alt_id: CHEBI:5076 def: "The simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2." [] subset: 3_STAR synonym: "2-Phenyl-4-benzopyron" RELATED [] synonym: "2-Phenyl-4-chromone" RELATED [] synonym: "2-phenyl-4H-1-benzopyran-4-one" RELATED [] synonym: "2-phenyl-4H-benzopyran-4-one" RELATED [] synonym: "2-PHENYL-4H-CHROMEN-4-ONE" RELATED [] synonym: "2-phenyl-4H-chromen-4-one" EXACT [] synonym: "2-phenyl-gamma-benzopyrone" RELATED [] synonym: "2-Phenylbenzopyran-4-one" RELATED [] synonym: "2-phenylchromone" RELATED [] synonym: "Flavon" RELATED [] synonym: "Flavone" EXACT [] synonym: "flavone" EXACT [] xref: Beilstein:157598 xref: CAS:525-82-6 xref: DrugBank:DB07776 xref: Gmelin:1224858 xref: HMDB:HMDB0003075 xref: KEGG:C10043 xref: KEGG:C15608 xref: KNApSAcK:C00001040 xref: LIPID_MAPS_instance:LMPK12110097 xref: MetaCyc:CPD-8485 xref: PDBeChem:FLN xref: PMID:11370674 xref: PMID:12063116 xref: PMID:17347140 xref: PMID:18596412 xref: Reaxys:157598 is_a: CHEBI:24043 ! flavones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHBFFQKBGNRLFZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.23870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1cc(oc2ccccc12)-c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:425902 name: propiophenone namespace: chebi_ontology def: "An aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl." [] subset: 3_STAR synonym: "1-Phenyl-1-propanone" RELATED [ChemIDplus] synonym: "1-Phenyl-propan-1-one" RELATED [ChEMBL] synonym: "1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "1-phenylpropan-1-one" RELATED [UniProt] synonym: "Ethyl phenyl ketone" RELATED [ChemIDplus] synonym: "Phenyl ethyl ketone" RELATED [ChemIDplus] synonym: "Propionphenone" RELATED [NIST_Chemistry_WebBook] synonym: "Propionylbenzene" RELATED [ChemIDplus] xref: Beilstein:606215 {source="Beilstein"} xref: CAS:93-55-0 {source="NIST Chemistry WebBook"} xref: CAS:93-55-0 {source="ChemIDplus"} xref: HMDB:HMDB0032623 xref: Patent:CN101759540 xref: PDBeChem:I1E xref: PMID:24302226 {source="Europe PMC"} xref: Reaxys:606215 {source="Reaxys"} xref: Wikipedia:Propiophenone is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:48318 ! fragrance property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KRIOVPPHQSLHCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(=O)c1ccccc1" xsd:string [Term] id: CHEBI:42724 name: (R)-amphetamine namespace: chebi_ontology alt_id: CHEBI:35339 alt_id: CHEBI:42720 def: "A 1-phenylpropan-2-amine that has R configuration." [] subset: 3_STAR synonym: "(-)-amphetamine" RELATED [ChemIDplus] synonym: "(-)-phenylisopropylamine" RELATED [ChemIDplus] synonym: "(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus] synonym: "(R)-alpha-methylphenethylamine" RELATED [ChemIDplus] synonym: "(R)-amphetamine" EXACT [ChemIDplus] synonym: "levamfetamine" RELATED [ChemIDplus] synonym: "levamphetamine" RELATED [ChemIDplus] xref: Beilstein:2432739 {source="Beilstein"} xref: CAS:156-34-3 {source="ChemIDplus"} xref: Drug_Central:1562 {source="DrugCentral"} xref: Gmelin:1125855 {source="Gmelin"} is_a: CHEBI:132233 ! 1-phenylpropan-2-amine relationship: is_enantiomer_of CHEBI:4469 ! (S)-amphetamine 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/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWTSXDURSIMDCE-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.20626" 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[C@@H](N)Cc1ccccc1" xsd:string [Term] id: CHEBI:42797 name: gabapentin namespace: chebi_ontology alt_id: CHEBI:5237 def: "A gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome." [] subset: 3_STAR synonym: "1-(Aminomethyl)cyclohexaneacetic acid" RELATED [ChemIDplus] synonym: "[1-(aminomethyl)cyclohexyl]acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "gabapentin" RELATED INN [KEGG_DRUG] synonym: "gabapentina" RELATED INN [WHO_MedNet] synonym: "gabapentine" RELATED INN [DrugBank] synonym: "gabapentinum" RELATED INN [DrugBank] synonym: "Neurontin" RELATED BRAND_NAME [DrugBank] xref: Beilstein:2359739 {source="ChemIDplus"} xref: CAS:60142-96-3 {source="KEGG DRUG"} xref: CAS:60142-96-3 {source="ChemIDplus"} xref: Drug_Central:1264 {source="DrugCentral"} xref: DrugBank:DB00996 xref: HMDB:HMDB0005015 xref: KEGG:D00332 xref: LINCS:LSM-5716 xref: Patent:EP1140793 xref: Patent:US2008103334 xref: Patent:US2008269326 xref: Patent:US2009043126 xref: Patent:US2009292138 xref: Patent:US2012046272 xref: Patent:WO2005037784 xref: Patent:WO2008060572 xref: Patent:WO2010023694 xref: PDBeChem:GBN xref: PMID:22048285 {source="Europe PMC"} xref: PMID:22144034 {source="Europe PMC"} xref: PMID:22240839 {source="Europe PMC"} xref: PMID:22240859 {source="Europe PMC"} xref: PMID:22279347 {source="Europe PMC"} xref: PMID:22296650 {source="Europe PMC"} xref: PMID:22345405 {source="Europe PMC"} xref: PMID:22352861 {source="Europe PMC"} xref: PMID:22419014 {source="Europe PMC"} xref: PMID:22422817 {source="Europe PMC"} xref: PMID:22464746 {source="Europe PMC"} xref: PMID:22467888 {source="Europe PMC"} xref: PMID:22556282 {source="Europe PMC"} xref: PMID:22575516 {source="Europe PMC"} xref: PMID:22612015 {source="Europe PMC"} xref: PMID:22865488 {source="Europe PMC"} xref: PMID:22888801 {source="Europe PMC"} xref: PMID:22934077 {source="Europe PMC"} xref: PMID:22946876 {source="Europe PMC"} xref: PMID:23018586 {source="Europe PMC"} xref: PMID:23053645 {source="Europe PMC"} xref: Reaxys:2359739 {source="Reaxys"} xref: VSDB:2975 xref: Wikipedia:Gabapentin is_a: CHEBI:33707 ! gamma-amino acid relationship: has_functional_parent CHEBI:16865 ! gamma-aminobutyric acid relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38215 ! calcium channel blocker 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 "C9H17NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UGJMXCAKCUNAIE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "171.23680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.12593" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC1(CCCCC1)CC(O)=O" xsd:string [Term] id: CHEBI:42820 name: guanidine namespace: chebi_ontology alt_id: CHEBI:24435 alt_id: CHEBI:42816 def: "An aminocarboxamidine, the parent compound of the guanidines." [] subset: 3_STAR synonym: "aminomethanamidine" RELATED [NIST_Chemistry_WebBook] synonym: "Gu" RELATED [ChEBI] synonym: "guanidin" RELATED [ChEBI] synonym: "GUANIDINE" EXACT [PDBeChem] synonym: "guanidine" EXACT IUPAC_NAME [IUPAC] synonym: "H2N-C(=NH)-NH2" RELATED [IUPAC] synonym: "iminourea" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:506044 {source="Beilstein"} xref: CAS:113-00-8 {source="ChemIDplus"} xref: CAS:113-00-8 {source="NIST Chemistry WebBook"} xref: Drug_Central:1344 {source="DrugCentral"} xref: DrugBank:DB00536 xref: Gmelin:100679 {source="Gmelin"} xref: PDBeChem:GAI xref: PMID:8070089 {source="Europe PMC"} xref: Reaxys:506044 {source="Reaxys"} xref: Wikipedia:Guanidine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_base_of CHEBI:30087 ! guanidinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZRALSGWEFCBTJO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.07062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.04835" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=N" xsd:string [Term] id: CHEBI:42843 name: glycinamide namespace: chebi_ontology alt_id: CHEBI:24369 alt_id: CHEBI:42837 subset: 3_STAR synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC] synonym: "AMINOMETHYLAMIDE" RELATED [PDBeChem] synonym: "Glycinamid" RELATED [ChEBI] synonym: "glycine amide" RELATED [ChemIDplus] xref: Beilstein:635783 {source="Beilstein"} xref: CAS:598-41-4 {source="NIST Chemistry WebBook"} xref: CAS:598-41-4 {source="ChemIDplus"} xref: DrugBank:DB03636 xref: PDBeChem:GM1 is_a: CHEBI:22475 ! amino acid amide is_a: CHEBI:24373 ! glycine derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BEBCJVAWIBVWNZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.08192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC(N)=O" xsd:string [Term] id: CHEBI:42939 name: cyclohexylammonium namespace: chebi_ontology def: "An ammonium ion resulting from the protonation of the amino group of cyclohexylamine." [] subset: 3_STAR synonym: "cyclohexanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "cyclohexylamine" RELATED [UniProt] synonym: "CYCLOHEXYLAMMONIUM ION" RELATED [PDBeChem] xref: DrugBank:DB02995 xref: PDBeChem:HAI is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:15773 ! cyclohexylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N" 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/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAFZNILMFXTMIY-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.18210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.11208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C1CCCCC1" xsd:string [Term] id: CHEBI:43098 name: heptane namespace: chebi_ontology alt_id: CHEBI:32891 alt_id: CHEBI:43095 def: "A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi)." [] subset: 3_STAR synonym: "CH3-[CH2]5-CH3" RELATED [IUPAC] synonym: "Heptan" RELATED [NIST_Chemistry_WebBook] synonym: "heptane" EXACT IUPAC_NAME [IUPAC] synonym: "n-heptane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1730763 {source="Beilstein"} xref: CAS:142-82-5 {source="NIST Chemistry WebBook"} xref: CAS:142-82-5 {source="ChemIDplus"} xref: Gmelin:49760 {source="Gmelin"} xref: HMDB:HMDB0031447 xref: MetaCyc:CPD-9286 xref: PDBeChem:HP6 xref: PMID:12226360 {source="Europe PMC"} xref: PMID:23544797 {source="Europe PMC"} xref: Wikipedia:Heptane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:48355 ! non-polar solvent 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 "C7H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IMNFDUFMRHMDMM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.20194" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCC" xsd:string [Term] id: CHEBI:43176 name: hydroxy group namespace: chebi_ontology alt_id: CHEBI:24706 alt_id: CHEBI:43171 subset: 3_STAR synonym: "-OH" RELATED [IUPAC] synonym: "hydroxy" EXACT IUPAC_NAME [IUPAC] synonym: "HYDROXY GROUP" EXACT [PDBeChem] synonym: "hydroxy group" EXACT [UniProt] synonym: "hydroxyl" RELATED [ChEBI] synonym: "hydroxyl group" RELATED [ChEBI] xref: PDBeChem:OH is_a: CHEBI:33246 ! inorganic group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.00734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*O[H]" xsd:string [Term] id: CHEBI:43254 name: (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:38337 ! pyrimidone relationship: is_tautomer_of CHEBI:17568 ! uracil [Term] id: CHEBI:43415 name: dexibuprofen namespace: chebi_ontology alt_id: CHEBI:35706 alt_id: CHEBI:43412 subset: 3_STAR synonym: "(+)-(S)-p-isobutylhydratropic acid" RELATED [ChemIDplus] synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI] synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus] synonym: "d-ibuproten" RELATED [ChemIDplus] synonym: "Dexibuprofen" EXACT [ChemIDplus] synonym: "IBUPROFEN" RELATED [PDBeChem] xref: Beilstein:3590020 {source="Beilstein"} xref: Beilstein:3590022 {source="Beilstein"} xref: CAS:51146-56-6 {source="ChemIDplus"} xref: Drug_Central:3851 {source="DrugCentral"} xref: KEGG:D03715 xref: LINCS:LSM-2323 xref: PDBeChem:IBP is_a: CHEBI:5855 ! ibuprofen relationship: is_enantiomer_of CHEBI:47835 ! levibuprofen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H18O2" 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)/t10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEFNNWSXXWATRW-JTQLQIEISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.28082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.13068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" xsd:string [Term] id: CHEBI:43474 name: hydrogenphosphate namespace: chebi_ontology alt_id: CHEBI:29139 alt_id: CHEBI:43470 def: "A phosphate ion that is the conjugate base of dihydrogenphosphate." [] subset: 3_STAR synonym: "[P(OH)O3](2-)" RELATED [MolBase] synonym: "[PO3(OH)](2-)" RELATED [IUPAC] synonym: "HPO4(2-)" RELATED [IUPAC] synonym: "hydrogen phosphate" RELATED [ChEBI] synonym: "hydrogen(tetraoxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "HYDROGENPHOSPHATE ION" RELATED [PDBeChem] synonym: "hydrogentetraoxophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "INORGANIC PHOSPHATE GROUP" RELATED [PDBeChem] synonym: "phosphate" RELATED [UniProt] xref: Gmelin:1998 {source="Gmelin"} xref: MolBase:1628 xref: PDBeChem:PI xref: PDBeChem:PO4 is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_acid_of CHEBI:18367 ! phosphate(3-) relationship: is_conjugate_base_of CHEBI:39745 ! dihydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "95.97930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.96234" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:43799 name: butan-1-amine namespace: chebi_ontology def: "A primary aliphatic amine that is butane substituted by an amino group at position 1." [] subset: 3_STAR synonym: "1-Aminobutan" RELATED [ChemIDplus] synonym: "1-aminobutane" RELATED [ChemIDplus] synonym: "1-butanamine" RELATED [NIST_Chemistry_WebBook] synonym: "1-butylamine" RELATED [NIST_Chemistry_WebBook] synonym: "butan-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "butanamine" RELATED [NIST_Chemistry_WebBook] synonym: "BUTYLAMINE" RELATED [PDBeChem] synonym: "butylamine" RELATED [ChemIDplus] synonym: "mono-n-butylamine" RELATED [ChemIDplus] synonym: "monobutylamine" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butylamin" RELATED [ChemIDplus] synonym: "n-butylamine" RELATED [ChemIDplus] synonym: "n-C4H9NH2" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:605269 {source="Beilstein"} xref: CAS:109-73-9 {source="NIST Chemistry WebBook"} xref: CAS:109-73-9 {source="ChemIDplus"} xref: DrugBank:DB03659 xref: Gmelin:1784 {source="Gmelin"} xref: MetaCyc:BUTYLAMINE xref: PDBeChem:LYT xref: PMID:16387436 {source="Europe PMC"} xref: PMID:23470444 {source="Europe PMC"} xref: PMID:23734590 {source="Europe PMC"} xref: Reaxys:605269 {source="Reaxys"} xref: Wikipedia:N-Butylamine is_a: CHEBI:17062 ! primary aliphatic amine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HQABUPZFAYXKJW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.13680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCN" xsd:string [Term] id: CHEBI:43830 name: 3,7-bis(dimethylamino)phenothiazin-5-ium namespace: chebi_ontology def: "An organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'." [] subset: 3_STAR synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC] synonym: "methylene blue cation" RELATED [ChEBI] xref: Beilstein:3594217 {source="Beilstein"} xref: Drug_Central:1763 {source="DrugCentral"} xref: DrugBank:DB08167 xref: LINCS:LSM-4555 xref: PDBeChem:MBT xref: Reaxys:3594217 {source="Reaxys"} is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:78523 ! 3,7-bis(dimethylamino)phenothiazine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H18N3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBTBFTRPCNLSDE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.40034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" xsd:string [Term] id: CHEBI:43966 name: melagatran namespace: chebi_ontology alt_id: CHEBI:73114 def: "A member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group." [] subset: 3_STAR synonym: "melagatran" RELATED INN [WHO_MedNet] synonym: "melagatran" RELATED INN [ChemIDplus] synonym: "melagatranum" RELATED INN [WHO_MedNet] synonym: "N-((R)-(((2S)-2-((-p-amidobenzyl)carbamoyl)-1-azetidinyl)carbonyl)cyclohexylmethyl)glycine" RELATED [ChemIDplus] synonym: "N-[(1R)-2-{(2S)-2-[(4-carbamimidoylbenzyl)carbamoyl]azetidin-1-yl}-1-cyclohexyl-2-oxoethyl]glycine" EXACT IUPAC_NAME [IUPAC] xref: CAS:159776-70-2 {source="KEGG DRUG"} xref: CAS:159776-70-2 {source="ChemIDplus"} xref: KEGG:D07143 xref: PDBeChem:MEL xref: PMID:10102460 {source="Europe PMC"} xref: PMID:11060733 {source="Europe PMC"} xref: PMID:12846595 {source="Europe PMC"} xref: PMID:13680847 {source="Europe PMC"} xref: PMID:15487959 {source="Europe PMC"} xref: PMID:16106594 {source="Europe PMC"} xref: PMID:16123912 {source="Europe PMC"} xref: PMID:16767816 {source="Europe PMC"} xref: PMID:22546231 {source="Europe PMC"} xref: PMID:28338626 {source="Europe PMC"} xref: PMID:9459334 {source="Europe PMC"} xref: Reaxys:8090770 {source="Reaxys"} is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:35735 ! dicarboxylic acid monoamide is_a: CHEBI:38777 ! azetidines is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:64926 ! serine protease inhibitor relationship: has_role CHEBI:65232 ! EC 3.4.21.5 (thrombin) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31N5O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKWNMCUOEDMMIN-PKOBYXMFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "429.51260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "429.23760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N" xsd:string [Term] id: CHEBI:44107 name: malachite green cation namespace: chebi_ontology def: "An iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye." [] subset: 3_STAR synonym: "4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium" EXACT IUPAC_NAME [IUPAC] synonym: "malachite green" RELATED [ChemIDplus] synonym: "malachite green(1+)" RELATED [ChEBI] synonym: "N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium" RELATED [PDBeChem] xref: CAS:10309-95-2 {source="ChemIDplus"} xref: DrugBank:DB03895 xref: PDBeChem:MGR xref: PMID:21487207 {source="Europe PMC"} xref: PMID:22236952 {source="Europe PMC"} xref: PMID:22526306 {source="Europe PMC"} xref: PMID:23122763 {source="Europe PMC"} xref: PMID:23199816 {source="Europe PMC"} xref: PMID:23203820 {source="Europe PMC"} xref: PMID:23286983 {source="Europe PMC"} xref: PMID:23296502 {source="Europe PMC"} xref: PMID:23323052 {source="Europe PMC"} xref: PMID:23978698 {source="Europe PMC"} xref: Reaxys:3558618 {source="Reaxys"} xref: Wikipedia:Malachite_green is_a: CHEBI:35286 ! iminium ion relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:86327 ! antifungal drug property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H25N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VFCNQNZNPKRXIT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "329.45800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.20123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C" xsd:string [Term] id: CHEBI:44156 name: terbutryn namespace: chebi_ontology alt_id: CHEBI:26867 alt_id: CHEBI:44152 def: "A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively." [] subset: 3_STAR synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [ChEBI] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" RELATED [NIST_Chemistry_WebBook] synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" RELATED [UM-BBD] synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" RELATED [PDBeChem] synonym: "2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine" RELATED [NIST_Chemistry_WebBook] synonym: "N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine" RELATED [ChemIDplus] synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [NIST_Chemistry_WebBook] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" RELATED [ChEBI] synonym: "terbutryn" EXACT [UM-BBD] synonym: "Terbutryne" RELATED [ChemIDplus] xref: Beilstein:611817 {source="Beilstein"} xref: CAS:886-50-0 {source="NIST Chemistry WebBook"} xref: CAS:886-50-0 {source="ChemIDplus"} xref: CAS:886-50-0 {source="KEGG COMPOUND"} xref: DrugBank:DB08215 xref: KEGG:C18811 xref: PDBeChem:MST xref: Pesticides:terbutryn {source="Alan Wood's Pesticides"} xref: PMID:11201052 {source="Europe PMC"} xref: PMID:18049772 {source="Europe PMC"} xref: PMID:7108146 {source="Europe PMC"} xref: PPDB:624 xref: Reaxys:611817 {source="Reaxys"} xref: UM-BBD_compID:c0256 {source="UM-BBD"} is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:38174 ! methylthio-1,3,5-triazine relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI: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 "C10H19N5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IROINLKCQGIITA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.35756" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.13612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCNc1nc(NC(C)(C)C)nc(SC)n1" xsd:string [Term] id: CHEBI:44185 name: methotrexate namespace: chebi_ontology alt_id: CHEBI:44183 alt_id: CHEBI:6837 subset: 3_STAR synonym: "4-amino-10-methylfolic acid" RELATED [ChemIDplus] synonym: "4-amino-N(10)-methylpteroylglutamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Emtexate" RELATED BRAND_NAME [DrugBank] synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank] synonym: "METHOTREXATE" EXACT [PDBeChem] synonym: "Methotrexate" EXACT [KEGG_COMPOUND] synonym: "methotrexate" RELATED INN [KEGG_DRUG] synonym: "methotrexatum" RELATED INN [ChemIDplus] synonym: "metotrexato" RELATED INN [ChemIDplus] synonym: "MTX" RELATED [ChemIDplus] synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank] synonym: "Trexall" RELATED BRAND_NAME [DrugBank] xref: Beilstein:70669 {source="Beilstein"} xref: CAS:59-05-2 {source="ChemIDplus"} xref: CAS:59-05-2 {source="NIST Chemistry WebBook"} xref: CAS:59-05-2 {source="KEGG COMPOUND"} xref: Drug_Central:1751 {source="DrugCentral"} xref: DrugBank:DB00563 xref: KEGG:C01937 xref: KEGG:D00142 xref: LINCS:LSM-5690 xref: Patent:US2512572 xref: PDBeChem:MTX xref: Wikipedia:Methotrexate is_a: CHEBI:26373 ! pteridines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_functional_parent CHEBI:16015 ! L-glutamic acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:50177 ! dermatologic drug relationship: has_role CHEBI:50683 ! EC 1.5.1.3 (dihydrofolate reductase) inhibitor relationship: has_role CHEBI:50691 ! abortifacient relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: is_conjugate_acid_of CHEBI:50680 ! methotrexate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H22N8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBOZXECLQNJBKD-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "454.43960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "454.17132" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O" xsd:string [Term] id: CHEBI:44229 name: naphthalene-2-sulfonic acid namespace: chebi_ontology alt_id: CHEBI:30894 alt_id: CHEBI:44225 def: "A naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring." [] subset: 3_STAR synonym: "2-NAPHTHALENESULFONIC ACID" RELATED [PDBeChem] synonym: "2-naphthalenesulfonic acid" RELATED [ChemIDplus] synonym: "beta-naphthalenesulfonic acid" RELATED [ChemIDplus] synonym: "beta-naphthylsulfonic acid" RELATED [ChemIDplus] synonym: "Naphthalene-2-sulfonate" RELATED [KEGG_COMPOUND] synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "naphthalene-2-sulphonic acid" RELATED [ChemIDplus] xref: Beilstein:1955756 {source="Beilstein"} xref: CAS:120-18-3 {source="KEGG COMPOUND"} xref: CAS:120-18-3 {source="ChemIDplus"} xref: DrugBank:DB08254 xref: Gmelin:83920 {source="Gmelin"} xref: KEGG:C16202 xref: PDBeChem:NAS xref: PMID:24645539 {source="Europe PMC"} xref: PMID:25080254 {source="Europe PMC"} xref: Reaxys:1955756 {source="Reaxys"} is_a: CHEBI:36336 ! naphthalenesulfonic acid 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 "C10H8O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVBGVZZKJNLNJU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.23472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "208.01942" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(=O)c1ccc2ccccc2c1" xsd:string [Term] id: CHEBI:44383 name: N-methyl urea namespace: chebi_ontology def: "A member of the class of ureas that is urea substituted by a methyl group at one of the nitrogen atoms." [] subset: 3_STAR synonym: "1-methylurea" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl urea" RELATED [KEGG_COMPOUND] synonym: "Monomethylurea" RELATED [ChemIDplus] xref: CAS:598-50-5 {source="ChemIDplus"} xref: KEGG:C16363 xref: PDBeChem:NMU xref: PMID:24642102 {source="Europe PMC"} xref: Reaxys:878189 {source="Reaxys"} is_a: CHEBI:47857 ! ureas property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XGEGHDBEHXKFPX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.08180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(N)=O" xsd:string [Term] id: CHEBI:44423 name: hydroxyurea namespace: chebi_ontology alt_id: CHEBI:44420 alt_id: CHEBI:5816 def: "A member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease." [] subset: 3_STAR synonym: "carbamohydroxamic acid" RELATED [ChemIDplus] synonym: "carbamohydroximic acid" RELATED [ChemIDplus] synonym: "carbamoyl oxime" RELATED [ChemIDplus] synonym: "carbamyl hydroxamate" RELATED [ChemIDplus] synonym: "hidroxicarbamida" RELATED INN [ChemIDplus] synonym: "hydrea" RELATED [ChemIDplus] synonym: "Hydroxycarbamid" RELATED [ChEBI] synonym: "Hydroxycarbamide" RELATED [KEGG_COMPOUND] synonym: "hydroxycarbamide" RELATED INN [WHO_MedNet] synonym: "hydroxycarbamide" RELATED INN [ChemIDplus] synonym: "hydroxycarbamidum" RELATED INN [ChemIDplus] synonym: "Hydroxyharnstoff" RELATED [ChEBI] synonym: "Hydroxyurea" EXACT [KEGG_COMPOUND] synonym: "hydroxyurea" EXACT [UniProt] synonym: "N-carbamoylhydroxylamine" RELATED [ChemIDplus] synonym: "N-HYDROXYUREA" RELATED [PDBeChem] synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC] synonym: "oxyurea" RELATED [ChemIDplus] xref: Beilstein:1741548 {source="ChemIDplus"} xref: CAS:127-07-1 {source="KEGG COMPOUND"} xref: CAS:127-07-1 {source="ChemIDplus"} xref: Drug_Central:1399 {source="DrugCentral"} xref: DrugBank:DB01005 xref: Gmelin:130423 {source="Gmelin"} xref: HMDB:HMDB0015140 xref: KEGG:C07044 xref: KEGG:D00341 xref: MetaCyc:HYDROXY-UREA xref: Patent:US2705727 xref: PDBeChem:NHY xref: PMID:11285159 {source="Europe PMC"} xref: PMID:11298103 {source="Europe PMC"} xref: PMID:11364534 {source="Europe PMC"} xref: PMID:11365149 {source="Europe PMC"} xref: PMID:11391710 {source="Europe PMC"} xref: PMID:12107454 {source="Europe PMC"} xref: PMID:14988684 {source="Europe PMC"} xref: PMID:15772364 {source="Europe PMC"} xref: PMID:15994344 {source="Europe PMC"} xref: PMID:16356682 {source="Europe PMC"} xref: PMID:22983419 {source="Europe PMC"} xref: PMID:23318979 {source="Europe PMC"} xref: PMID:23643402 {source="Europe PMC"} xref: PMID:23696560 {source="Europe PMC"} xref: PMID:9271088 {source="Europe PMC"} xref: Reaxys:1741548 {source="Reaxys"} xref: Wikipedia:Hydroxyurea is_a: CHEBI:47857 ! ureas is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50846 ! immunomodulator relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:64911 ! antimitotic relationship: has_role CHEBI:74213 ! EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VSNHCAURESNICA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.05474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.02728" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)NO" xsd:string [Term] id: CHEBI:4445 name: desflurane namespace: chebi_ontology subset: 3_STAR synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [ChemIDplus] synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" RELATED [NIST_Chemistry_WebBook] synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC] synonym: "Desflurane" EXACT [KEGG_COMPOUND] synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" RELATED [IUPAC] synonym: "Suprane" RELATED [ChemIDplus] xref: Beilstein:7286887 {source="Beilstein"} xref: CAS:57041-67-5 {source="ChemIDplus"} xref: CAS:57041-67-5 {source="NIST Chemistry WebBook"} xref: CAS:57041-67-5 {source="KEGG COMPOUND"} xref: Drug_Central:811 {source="DrugCentral"} xref: DrugBank:DB01189 xref: KEGG:C07519 xref: KEGG:D00546 xref: Wikipedia:Desflurane is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane relationship: has_role CHEBI:38870 ! inhalation anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2F6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPYMFVXJLLWWEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.03780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.00098" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)OC(F)C(F)(F)F" xsd:string [Term] id: CHEBI:44557 name: nitrilotriacetic acid namespace: chebi_ontology alt_id: CHEBI:34889 alt_id: CHEBI:44555 subset: 3_STAR synonym: "alpha,alpha',alpha''-trimethylaminetricarboxylic acid" RELATED [ChemIDplus] synonym: "Complexon I" RELATED [ChEBI] synonym: "H3nta" RELATED [IUPAC] synonym: "Komplexon I" RELATED [ChEBI] synonym: "N(CH2-COOH)3" RELATED [IUPAC] synonym: "N,N-bis(carboxymethyl)glycine" EXACT IUPAC_NAME [IUPAC] synonym: "nitrilo-2,2',2''-triacetic acid" RELATED [ChemIDplus] synonym: "Nitrilotriacetate" RELATED [KEGG_COMPOUND] synonym: "NITRILOTRIACETIC ACID" EXACT [PDBeChem] synonym: "Nitrilotriacetic acid" EXACT [KEGG_COMPOUND] synonym: "Nitrilotriessigsaeure" RELATED [ChEBI] synonym: "NTA" RELATED [ChemIDplus] synonym: "tri(carboxymethyl)amine" RELATED [ChemIDplus] synonym: "triglycine" RELATED [ChemIDplus] synonym: "Triglycollamic acid" RELATED [KEGG_COMPOUND] synonym: "Trilon A" RELATED [ChemIDplus] xref: Beilstein:1710776 {source="ChemIDplus"} xref: CAS:139-13-9 {source="NIST Chemistry WebBook"} xref: CAS:139-13-9 {source="ChemIDplus"} xref: CAS:139-13-9 {source="KEGG COMPOUND"} xref: DrugBank:DB03040 xref: Gmelin:3726 {source="Gmelin"} xref: KEGG:C14695 xref: PDBeChem:NTA is_a: CHEBI:27093 ! tricarboxylic acid is_a: CHEBI:39054 ! NTA relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50909 ! nephrotoxic agent relationship: is_conjugate_acid_of CHEBI:39053 ! nitrilotriacetate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MGFYIUFZLHCRTH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "191.13880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "191.04299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CN(CC(O)=O)CC(O)=O" xsd:string [Term] id: CHEBI:4469 name: (S)-amphetamine namespace: chebi_ontology def: "A 1-phenylpropan-2-amine that has S configuration." [] subset: 3_STAR synonym: "(+)-(S)-amphetamine" RELATED [ChemIDplus] synonym: "(+)-alpha-methylphenethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "(+)-alpha-methylphenylethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "(+)-amphetamine" RELATED [ChEBI] synonym: "(2S)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "(alphaS)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus] synonym: "(S)-(+)-amphetamine" RELATED [ChemIDplus] synonym: "(S)-(+)-beta-phenylisopropylamine" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-1-phenyl-2-aminopropane" RELATED [ChemIDplus] synonym: "(S)-1-phenyl-2-propylamine" RELATED [ChemIDplus] synonym: "(S)-alpha-methylbenzeneethanamine" RELATED [ChemIDplus] synonym: "(S)-amphetamine" EXACT [NIST_Chemistry_WebBook] synonym: "d-amphetamine" RELATED [ChemIDplus] synonym: "dexamphetamine" RELATED [NIST_Chemistry_WebBook] synonym: "Dextroamphetamine" RELATED [KEGG_COMPOUND] xref: Beilstein:2205872 {source="ChemIDplus"} xref: CAS:51-64-9 {source="ChemIDplus"} xref: CAS:51-64-9 {source="KEGG COMPOUND"} xref: CAS:51-64-9 {source="NIST Chemistry WebBook"} xref: Drug_Central:841 {source="DrugCentral"} xref: DrugBank:DB01576 xref: Gmelin:1125854 {source="Gmelin"} xref: KEGG:C07884 xref: KEGG:D03740 xref: PMID:22129527 {source="Europe PMC"} xref: PMID:22894820 {source="Europe PMC"} xref: PMID:23360956 {source="Europe PMC"} xref: PMID:23851485 {source="Europe PMC"} xref: PMID:23881044 {source="Europe PMC"} xref: PMID:23907377 {source="Europe PMC"} xref: PMID:24349338 {source="Europe PMC"} xref: Wikipedia:Dextroamphetamine is_a: CHEBI:132233 ! 1-phenylpropan-2-amine relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:51039 ! dopamine uptake inhibitor relationship: is_enantiomer_of CHEBI:42724 ! (R)-amphetamine 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/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWTSXDURSIMDCE-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.20626" 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[C@H](N)Cc1ccccc1" xsd:string [Term] id: CHEBI:4470 name: dextromethorphan namespace: chebi_ontology alt_id: CHEBI:92579 def: "A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough." [] subset: 3_STAR synonym: "(+)-3-methoxy-N-methylmorphinan" RELATED [ChemIDplus] synonym: "(+)-dextromethorphan" RELATED [DrugCentral] synonym: "(4aS,10S,10aS)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene" EXACT IUPAC_NAME [IUPAC] synonym: "(9alpha,13alpha,14alpha)-3-methoxy-17-methylmorphinan" RELATED [ChemIDplus] synonym: "3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan" EXACT IUPAC_NAME [IUPAC] synonym: "3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan" RELATED [NIST_Chemistry_WebBook] synonym: "Albutussin" RELATED BRAND_NAME [ChemIDplus] synonym: "Antussan" RELATED BRAND_NAME [ChEBI] synonym: "BA 2666" RELATED [ChemIDplus] synonym: "BA-2666" RELATED [ChEBI] synonym: "Balminil DM" RELATED BRAND_NAME [ChEBI] synonym: "Benylin DM" RELATED BRAND_NAME [HMDB] synonym: "Calmylin" RELATED BRAND_NAME [ChEBI] synonym: "D-methorphan" RELATED [NIST_Chemistry_WebBook] synonym: "d-Methorphan" RELATED [DrugCentral] synonym: "Delsym" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "destrometerfano" RELATED [ChemIDplus] synonym: "dextromethorfan" RELATED [ChemIDplus] synonym: "dextromethorphan" RELATED INN [WHO_MedNet] synonym: "dextromethorphane" RELATED INN [WHO_MedNet] synonym: "dextromethorphanum" RELATED INN [WHO_MedNet] synonym: "dextrometorfano" RELATED INN [WHO_MedNet] synonym: "Dextromorphan" RELATED BRAND_NAME [ChemIDplus] synonym: "DXM" RELATED [ChemIDplus] synonym: "Medicon" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Romilar" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Tusilan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] xref: CAS:125-71-3 {source="KEGG COMPOUND"} xref: CAS:125-71-3 {source="NIST Chemistry WebBook"} xref: CAS:125-71-3 {source="ChemIDplus"} xref: Drug_Central:842 {source="DrugCentral"} xref: DrugBank:DB00514 xref: HMDB:HMDB0001920 xref: KEGG:C06947 xref: KEGG:D03742 xref: LINCS:LSM-2726 xref: PMID:10869398 {source="Europe PMC"} xref: PMID:12711372 {source="Europe PMC"} xref: PMID:15505150 {source="Europe PMC"} xref: PMID:17157116 {source="Europe PMC"} xref: PMID:17461892 {source="Europe PMC"} xref: PMID:17573115 {source="Europe PMC"} xref: PMID:18160193 {source="Europe PMC"} xref: PMID:18198471 {source="Europe PMC"} xref: PMID:24269965 {source="Europe PMC"} xref: PMID:2660263 {source="Europe PMC"} xref: PMID:31094746 {source="Europe PMC"} xref: PMID:7976530 {source="Europe PMC"} xref: PMID:8158182 {source="Europe PMC"} xref: PMID:9705419 {source="Europe PMC"} xref: Reaxys:88549 {source="Reaxys"} xref: Wikipedia:Dextromethorphan 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:29133 ! dextrorphan relationship: has_role CHEBI:146270 ! oneirogen relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_enantiomer_of CHEBI:146176 ! levomethorphan 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+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MKXZASYAUGDDCJ-NJAFHUGGSA-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:44811 name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine namespace: chebi_ontology def: "A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis." [] subset: 3_STAR synonym: "(2R)-2-acetoxy-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium hydroxide inner salt 4-oxide" RELATED [ChEBI] synonym: "1-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [LIPID_MAPS] synonym: "1-O-hexadecyl PAF" RELATED [ChEBI] synonym: "1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine" RELATED [UniProt] synonym: "1-O-hexadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus] synonym: "1-O-hexadecyl-2-O-acetyl-sn-glycero-3-phosophocholine" RELATED [ChemIDplus] synonym: "1-O-hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine" RELATED [ChemIDplus] synonym: "1-O-hexadecyl-platelet-activating factor" RELATED [ChemIDplus] synonym: "C16 PAF" RELATED [ChEBI] synonym: "C16-PAF" RELATED [ChEBI] synonym: "C16:0 PAF" RELATED [ChEBI] synonym: "PAF" RELATED [ChEBI] synonym: "Platelet activating factor" RELATED [ChemIDplus] synonym: "platelet-activating factor" RELATED [ChEBI] synonym: "platelet-activating factor C16" RELATED [ChemIDplus] xref: CAS:74389-68-7 {source="ChemIDplus"} xref: DrugBank:DB02261 xref: LIPID_MAPS_instance:LMGP01020046 {source="LIPID MAPS"} xref: PDBeChem:PFS xref: PMID:19075994 {source="Europe PMC"} xref: PMID:19827129 {source="Europe PMC"} xref: PMID:20431963 {source="Europe PMC"} xref: PMID:21347278 {source="Europe PMC"} xref: PMID:21804199 {source="Europe PMC"} xref: PMID:22924390 {source="Europe PMC"} xref: PMID:23169529 {source="Europe PMC"} xref: Reaxys:3574588 {source="Reaxys"} xref: Wikipedia:Platelet-activating_factor is_a: CHEBI:36707 ! 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:50141 ! bronchoconstrictor agent relationship: has_role CHEBI:50248 ! hematologic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H54NO7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HVAUUPRFYPCOCA-AREMUKBSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "523.68320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "523.36379" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O" xsd:string [Term] id: CHEBI:44884 name: pentan-1-ol namespace: chebi_ontology def: "An alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia." [] subset: 3_STAR synonym: "1-pentanol" RELATED [NIST_Chemistry_WebBook] synonym: "1-pentol" RELATED [NIST_Chemistry_WebBook] synonym: "1-pentyl alcohol" RELATED [ChemIDplus] synonym: "alcool amylique" RELATED [ChemIDplus] synonym: "amyl alcohol, normal" RELATED [ChemIDplus] synonym: "Amylalkohol" RELATED [ChEBI] synonym: "amylol" RELATED [ChemIDplus] synonym: "butylcarbinol" RELATED [ChemIDplus] synonym: "n-amyl alcohol" RELATED [ChemIDplus] synonym: "n-Amylalkohol" RELATED [ChemIDplus] synonym: "n-butylcarbinol" RELATED [NIST_Chemistry_WebBook] synonym: "n-C5H11OH" RELATED [NIST_Chemistry_WebBook] synonym: "n-pentan-1-ol" RELATED [ChemIDplus] synonym: "n-pentyl alcohol" RELATED [ChemIDplus] synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "pentanol-1" RELATED [ChemIDplus] synonym: "pentyl alcohol" RELATED [ChemIDplus] synonym: "Pentylalkohol" RELATED [ChEBI] synonym: "primary amyl alcohol" RELATED [ChemIDplus] xref: Beilstein:1730975 {source="ChemIDplus"} xref: CAS:71-41-0 {source="ChemIDplus"} xref: CAS:71-41-0 {source="NIST Chemistry WebBook"} xref: Gmelin:25922 {source="Gmelin"} xref: HMDB:HMDB0013036 xref: KEGG:C16834 xref: MetaCyc:PENTANOL xref: PDBeChem:PE9 xref: PMID:16348804 {source="Europe PMC"} xref: PMID:21485271 {source="Europe PMC"} xref: PMID:8033286 {source="Europe PMC"} xref: Reaxys:1730975 {source="Reaxys"} xref: Wikipedia:1-Pentanol is_a: CHEBI:143597 ! pentanol is_a: CHEBI:157770 ! short-chain primary fatty alcohol 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 "C5H12O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMQJEAYHLZJPGS-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 "CCCCCO" xsd:string [Term] id: CHEBI:44932 name: acepromazine namespace: chebi_ontology alt_id: CHEBI:37967 alt_id: CHEBI:44928 def: "A member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10." [] subset: 3_STAR synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" RELATED [PDBeChem] synonym: "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone" EXACT IUPAC_NAME [IUPAC] synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" RELATED [ChemIDplus] synonym: "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone" RELATED [ChemIDplus] synonym: "acepromazine" EXACT [NIST_Chemistry_WebBook] synonym: "acetazine" RELATED [NIST_Chemistry_WebBook] synonym: "acetopromazine" RELATED [ChemIDplus] synonym: "acetylpromazine" RELATED [ChemIDplus] xref: Beilstein:40187 {source="Beilstein"} xref: CAS:61-00-7 {source="NIST Chemistry WebBook"} xref: CAS:61-00-7 {source="ChemIDplus"} xref: Drug_Central:73 {source="DrugCentral"} xref: DrugBank:DB01614 xref: HMDB:HMDB0015552 xref: KEGG:D07065 xref: LINCS:LSM-4609 xref: Patent:US4213981 xref: PDBeChem:PMZ xref: PMID:23627379 {source="Europe PMC"} xref: PMID:23642485 {source="Europe PMC"} xref: PMID:24171559 {source="Europe PMC"} xref: PMID:24575797 {source="Europe PMC"} xref: Reaxys:40187 {source="Reaxys"} xref: Wikipedia:Acepromazine is_a: CHEBI:38093 ! phenothiazines is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:51867 ! methyl ketone is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:37930 ! phenothiazine antipsychotic drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H22N2OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOSIYYJFMPDDSA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.45686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.14528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O" xsd:string [Term] id: CHEBI:44976 name: phosphonic acid namespace: chebi_ontology alt_id: CHEBI:26067 def: "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids." [] subset: 3_STAR synonym: "(HO)2HPO" RELATED [NIST_Chemistry_WebBook] synonym: "[PHO(OH)2]" RELATED [IUPAC] synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2PHO3" RELATED [IUPAC] synonym: "H3PO3" RELATED [ChEBI] synonym: "HPO(OH)2" RELATED [IUPAC] synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC] synonym: "Phosphite" RELATED [KEGG_COMPOUND] synonym: "Phosphonate" RELATED [KEGG_COMPOUND] synonym: "Phosphonic acid" EXACT [KEGG_COMPOUND] synonym: "phosphonic acid" EXACT [ChEBI] synonym: "Phosphonsaeure" RELATED [ChEBI] xref: CAS:13598-36-2 {source="NIST Chemistry WebBook"} xref: CAS:13598-36-2 {source="ChemIDplus"} xref: CAS:13598-36-2 {source="KEGG COMPOUND"} xref: Gmelin:1619 {source="Gmelin"} xref: KEGG:C06701 xref: PDBeChem:PHS xref: Reaxys:1209272 {source="Reaxys"} xref: Wikipedia:Phosphonic_acid is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:33457 ! phosphorus oxoacid relationship: has_role CHEBI:24127 ! fungicide relationship: is_conjugate_acid_of CHEBI:33462 ! phosphonate(1-) relationship: is_tautomer_of CHEBI:36361 ! phosphorous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ABLZXFCXXLZCGV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.99580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.98198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP(O)=O" xsd:string [Term] id: CHEBI:4503 name: Dichloroacetylene namespace: chebi_ontology subset: 2_STAR synonym: "Dichloroacetylene" EXACT [KEGG_COMPOUND] xref: CAS:7572-29-4 {source="KEGG COMPOUND"} xref: KEGG:C11089 is_a: CHEBI:36683 ! organochlorine compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2Cl2/c3-1-2-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZMJOVJSTYLQINE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.927" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.93771" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC#CCl" xsd:string [Term] id: CHEBI:45064 name: phosphite(3-) namespace: chebi_ontology alt_id: CHEBI:29197 alt_id: CHEBI:45060 def: "A trivalent inorganic anion obtained by removal of all three protons from phosphorous acid." [] subset: 3_STAR synonym: "[PO3](3-)" RELATED [IUPAC] synonym: "Phosphit" RELATED [ChEBI] synonym: "phosphite" RELATED [IUPAC] synonym: "PHOSPHITE ION" RELATED [PDBeChem] synonym: "PO3(3-)" RELATED [IUPAC] synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:68617 {source="Gmelin"} xref: PDBeChem:PO3 is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:29259 ! hydrogenphosphite property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/O3P/c1-4(2)3/q-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AQSJGOWTSHOLKH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.97196" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.96015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])[O-]" xsd:string [Term] id: CHEBI:4510 name: diclofop-methyl namespace: chebi_ontology def: "A racemate composed of equimolar amounts of (R)- and (S)-diclofop-methyl. A proherbicide for diclofop, it is used for the control of wild oats and annual weeds in wheat, barley, rye and broad-leaved crops." [] subset: 3_STAR synonym: "(+-)-diclofop-methyl" RELATED [ChemIDplus] synonym: "(RS)-diclofop-methyl" RELATED [ChEBI] synonym: "dichlorfop-methyl" RELATED [ChemIDplus] synonym: "diclofop methyl" RELATED [KEGG_COMPOUND] synonym: "diclofop methyl ester" RELATED [ChemIDplus] synonym: "HOE 23408" RELATED [ChemIDplus] synonym: "HOE-23408" RELATED [ChEBI] synonym: "Hoegrass" RELATED BRAND_NAME [ChemIDplus] synonym: "Hoelon" RELATED BRAND_NAME [ChemIDplus] synonym: "Illoxan" RELATED BRAND_NAME [ChemIDplus] synonym: "methyldiclofop" RELATED [ChemIDplus] synonym: "rac-methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND605810753 {source="Europe PMC"} xref: CAS:51338-27-3 {source="ChemIDplus"} xref: CAS:51338-27-3 {source="NIST Chemistry WebBook"} xref: DrugBank:DB13918 xref: KEGG:C11021 xref: Pesticides:diclofop-methyl {source="Alan Wood's Pesticides"} xref: PMID:25307187 {source="Europe PMC"} xref: PMID:26501920 {source="Europe PMC"} xref: PMID:28115148 {source="Europe PMC"} xref: PMID:29626997 {source="Europe PMC"} xref: PMID:31352076 {source="Europe PMC"} xref: PMID:31524045 {source="Europe PMC"} xref: PPDB:221 xref: Reaxys:2224754 {source="Reaxys"} is_a: CHEBI:60911 ! racemate relationship: has_functional_parent CHEBI:81909 ! diclofop relationship: has_part CHEBI:145413 ! (R)-diclofop-methyl relationship: has_part CHEBI:145414 ! (S)-diclofop-methyl relationship: has_role CHEBI:136646 ! proherbicide relationship: has_role CHEBI:70722 ! EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor 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/mass "341.180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.02691" xsd:string [Term] id: CHEBI:45133 name: pivalic acid namespace: chebi_ontology alt_id: CHEBI:35815 alt_id: CHEBI:45132 def: "A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position." [] subset: 3_STAR synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,2-dimethylpropionic acid" RELATED [ChemIDplus] synonym: "acide 2,2-dimethylpropanoique" RELATED [ChEBI] synonym: "acide pivalique" RELATED [ChEBI] synonym: "acido pivalico" RELATED [ChEBI] synonym: "alpha,alpha-dimethylpropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "dimethylpropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "neopentanoic acid" RELATED [ChemIDplus] synonym: "PIVALIC ACID" EXACT [PDBeChem] synonym: "Pivalinsaeure" RELATED [ChEBI] synonym: "tert-pentanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "trimethylacetic acid" RELATED [ChemIDplus] xref: Beilstein:969480 {source="Beilstein"} xref: CAS:75-98-9 {source="ChemIDplus"} xref: CAS:75-98-9 {source="NIST Chemistry WebBook"} xref: Gmelin:82375 {source="Gmelin"} xref: HMDB:HMDB0041992 xref: LIPID_MAPS_instance:LMFA01020073 {source="LIPID MAPS"} xref: PDBeChem:PIV xref: PMID:16430936 {source="Europe PMC"} xref: PMID:17724113 {source="Europe PMC"} xref: PMID:21509470 {source="Europe PMC"} xref: PMID:22566287 {source="Europe PMC"} xref: PMID:22790609 {source="Europe PMC"} xref: Reaxys:969480 {source="Reaxys"} xref: Wikipedia:Pivalic_acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39417 ! branched-chain saturated fatty acid is_a: CHEBI:62499 ! methyl-branched fatty acid relationship: is_conjugate_acid_of CHEBI:63894 ! pivalate 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/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUGYQRQAERSCNH-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 "CC(C)(C)C(O)=O" xsd:string [Term] id: CHEBI:45212 name: diphosphate(2-) namespace: chebi_ontology alt_id: CHEBI:33018 alt_id: CHEBI:45208 def: "A divalent inorganic anion obtained by removal of both protons from diphosphoric acid." [] subset: 3_STAR synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "H2P2O7(2-)" RELATED [IUPAC] synonym: "PYROPHOSPHATE 2-" RELATED [PDBeChem] xref: DrugBank:DB02212 xref: Gmelin:185085 {source="Gmelin"} xref: PDBeChem:POP is_a: CHEBI:35782 ! diphosphate ion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_acid_of CHEBI:33019 ! diphosphate(3-) relationship: is_conjugate_base_of CHEBI:33017 ! diphosphate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPPKVPWEQAFLFU-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "175.95920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "175.92867" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP([O-])(=O)OP(O)([O-])=O" xsd:string [Term] id: CHEBI:45373 name: sulfanilamide namespace: chebi_ontology alt_id: CHEBI:45370 alt_id: CHEBI:9333 def: "A sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position." [] subset: 3_STAR synonym: "4-aminobenzene sulfonic acid amide" RELATED [ChEBI] synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "4-azanylbenzenesulfonamide" RELATED [IUPAC] synonym: "p-aminobenzenesulfamide" RELATED [NIST_Chemistry_WebBook] synonym: "p-aminobenzenesulfonamide" RELATED [NIST_Chemistry_WebBook] synonym: "para-aminobenzenesulfonamide" RELATED [ChEBI] synonym: "Prontosil album" RELATED [KEGG_COMPOUND] synonym: "SA" RELATED [ChEBI] synonym: "Streptocide" RELATED [NIST_Chemistry_WebBook] synonym: "Sulfamine" RELATED [KEGG_COMPOUND] synonym: "sulfamine" RELATED [NIST_Chemistry_WebBook] synonym: "SULFANILAMIDE" EXACT [PDBeChem] synonym: "Sulfanilamide" EXACT [KEGG_COMPOUND] synonym: "sulphanilamide" RELATED [ChEBI] xref: Beilstein:511852 {source="Beilstein"} xref: CAS:63-74-1 {source="NIST Chemistry WebBook"} xref: CAS:63-74-1 {source="KEGG COMPOUND"} xref: CAS:63-74-1 {source="ChemIDplus"} xref: Drug_Central:2521 {source="DrugCentral"} xref: DrugBank:DB00259 xref: Gmelin:83068 {source="Gmelin"} xref: HMDB:HMDB0014404 xref: KEGG:C07458 xref: KEGG:D08543 xref: LINCS:LSM-6524 xref: PDBeChem:SAN xref: PMID:22214209 {source="Europe PMC"} xref: PMID:22342371 {source="Europe PMC"} xref: PMID:22974493 {source="Europe PMC"} xref: PMID:23061287 {source="Europe PMC"} xref: PMID:23065453 {source="Europe PMC"} xref: PMID:23122138 {source="Europe PMC"} xref: PMID:23294218 {source="Europe PMC"} xref: PMID:23476893 {source="Europe PMC"} xref: PMID:23561569 {source="Europe PMC"} xref: PMID:2420897 {source="Europe PMC"} xref: PMID:9639594 {source="Europe PMC"} xref: Reaxys:511852 {source="Reaxys"} xref: VSDB:1924 xref: Wikipedia:Sulfanilamide is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:87228 ! sulfonamide antibiotic relationship: has_role CHEBI:23018 ! EC 4.2.1.1 (carbonic anhydrase) inhibitor relationship: has_role CHEBI:33282 ! antibacterial agent 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 "C6H8N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDDDEECHVMSUSB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.20600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.03065" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(cc1)S(N)(=O)=O" xsd:string [Term] id: CHEBI:45379 name: methylcarbamic acid namespace: chebi_ontology alt_id: CHEBI:38464 alt_id: CHEBI:45374 def: "An amino acid consisting of carbamic acid having an N-methyl substituent." [] subset: 3_STAR synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Methylcarbamidsaeure" RELATED [ChEBI] synonym: "N-methylcarbamic acid" RELATED [ChEBI] xref: Beilstein:1738994 {source="Beilstein"} xref: CAS:6414-57-9 {source="ChemIDplus"} xref: PDBeChem:RGI xref: PMID:13663920 {source="Europe PMC"} xref: PMID:18491873 {source="Europe PMC"} xref: PMID:21311787 {source="Europe PMC"} xref: PMID:21687849 {source="Europe PMC"} xref: PMID:22382393 {source="Europe PMC"} xref: PMID:28083911 {source="Europe PMC"} xref: PMID:33146910 {source="Europe PMC"} xref: Reaxys:1738994 {source="Reaxys"} is_a: CHEBI:33709 ! amino acid relationship: has_functional_parent CHEBI:28616 ! carbamic acid relationship: has_role CHEBI:76976 ! bacterial xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:193111 ! methylcarbamate 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/c1-3-2(4)5/h3H,1H3,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFEJKYYYVXYMMS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.067" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(O)=O" xsd:string [Term] id: CHEBI:45409 name: ritonavir namespace: chebi_ontology alt_id: CHEBI:8873 def: "An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver." [] subset: 3_STAR synonym: "N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide" EXACT IUPAC_NAME [IUPAC] synonym: "ritonavir" RELATED INN [ChemIDplus] xref: CAS:155213-67-5 {source="KEGG COMPOUND"} xref: CAS:155213-67-5 {source="ChemIDplus"} xref: Drug_Central:2391 {source="DrugCentral"} xref: HMDB:HMDB0014646 xref: KEGG:C07240 xref: KEGG:D00427 xref: LINCS:LSM-5623 xref: PDBeChem:RIT xref: PMID:11363086 {source="Europe PMC"} xref: PMID:11363184 {source="Europe PMC"} xref: PMID:11363300 {source="Europe PMC"} xref: PMID:11363329 {source="Europe PMC"} xref: PMID:11363397 {source="Europe PMC"} xref: PMID:11363517 {source="Europe PMC"} xref: PMID:11996889 {source="Europe PMC"} xref: PMID:24202050 {source="Europe PMC"} xref: PMID:8568292 {source="Europe PMC"} xref: PMID:9140265 {source="Europe PMC"} xref: PMID:9278209 {source="Europe PMC"} xref: PMID:9585800 {source="Europe PMC"} xref: Reaxys:768009 {source="Reaxys"} xref: Wikipedia:Ritonavir is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38418 ! 1,3-thiazoles is_a: CHEBI:47857 ! ureas is_a: CHEBI:84129 ! L-valine derivative relationship: has_role CHEBI:35660 ! HIV protease inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36044 ! antiviral drug 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 "C37H48N6O5S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NCDNCNXCDXHOMX-XGKFQTDJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "720.94400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "720.31276" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1" xsd:string [Term] id: CHEBI:45525 name: (R)-2-methylbutyric acid namespace: chebi_ontology alt_id: CHEBI:38654 alt_id: CHEBI:45523 def: "The (R)-enantiomer of 2-methylbutanoic acid." [] subset: 3_STAR synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-methylbutyric acid" RELATED [ChEBI] synonym: "2-METHYLBUTANOIC ACID" RELATED [PDBeChem] xref: Beilstein:1720484 {source="Beilstein"} xref: Gmelin:1041646 {source="Gmelin"} xref: PDBeChem:SMB xref: PMID:2026560 {source="Europe PMC"} is_a: CHEBI:37070 ! 2-methylbutyric acid relationship: is_enantiomer_of CHEBI:38655 ! (S)-2-methylbutyric acid 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/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-SCSAIBSYSA-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 "CC[C@@H](C)C(O)=O" xsd:string [Term] id: CHEBI:45571 name: heptanoic acid namespace: chebi_ontology alt_id: CHEBI:24519 alt_id: CHEBI:45568 def: "A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes." [] subset: 3_STAR synonym: "CH3-[CH2]5-COOH" RELATED [IUPAC] synonym: "enanthic acid" RELATED [NIST_Chemistry_WebBook] synonym: "enanthylic acid" RELATED [ChemIDplus] synonym: "HEPTANOIC ACID" EXACT [PDBeChem] synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Heptansaeure" RELATED [ChEBI] synonym: "heptoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "heptylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-heptanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-heptoic acid" RELATED [ChemIDplus] synonym: "n-heptylic acid" RELATED [ChemIDplus] synonym: "oenanthic acid" RELATED [ChemIDplus] synonym: "Oenanthsaeure" RELATED [ChemIDplus] synonym: "oenanthylic acid" RELATED [ChemIDplus] xref: Beilstein:1744723 {source="Beilstein"} xref: CAS:111-14-8 {source="ChemIDplus"} xref: CAS:111-14-8 {source="NIST Chemistry WebBook"} xref: CAS:111-14-8 {source="KEGG COMPOUND"} xref: DrugBank:DB02938 xref: Gmelin:142428 {source="Gmelin"} xref: HMDB:HMDB0000666 xref: KEGG:C17714 xref: LIPID_MAPS_instance:LMFA01010007 {source="LIPID MAPS"} xref: MetaCyc:CPD-7619 xref: PDBeChem:SHV xref: PMID:23999410 {source="Europe PMC"} xref: Reaxys:1744723 {source="Reaxys"} xref: Wikipedia:Heptanoic_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:32362 ! heptanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MNWFXJYAOYHMED-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.18486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCC(O)=O" xsd:string [Term] id: CHEBI:45599 name: dodecyl hydrogen sulfate namespace: chebi_ontology alt_id: CHEBI:32953 alt_id: CHEBI:45595 subset: 3_STAR synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "DODECYL SULFATE" RELATED [PDBeChem] synonym: "lauryl sulfuric acid" RELATED [ChemIDplus] synonym: "monododecyl hydrogen sulfate" RELATED [ChemIDplus] synonym: "sulfuric acid, monododecyl ester" RELATED [ChemIDplus] xref: Beilstein:1710530 {source="ChemIDplus"} xref: CAS:151-41-7 {source="ChemIDplus"} xref: Gmelin:220505 {source="Gmelin"} xref: PDBeChem:SDS is_a: CHEBI:29281 ! alkyl sulfate relationship: is_conjugate_acid_of CHEBI:23872 ! dodecyl sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H26O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MOTZDAYCYVMXPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.39844" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.15518" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCOS(O)(=O)=O" xsd:string [Term] id: CHEBI:45696 name: hydrogensulfate namespace: chebi_ontology alt_id: CHEBI:29199 alt_id: CHEBI:45693 subset: 3_STAR synonym: "[SO3(OH)](-)" RELATED [IUPAC] synonym: "HSO4(-)" RELATED [IUPAC] synonym: "HYDROGEN SULFATE" RELATED [PDBeChem] synonym: "hydrogen(tetraoxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogensulfate" EXACT [IUPAC] synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentetraoxosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:2121 {source="Gmelin"} is_a: CHEBI:33482 ! sulfur oxoanion relationship: is_conjugate_acid_of CHEBI:16189 ! sulfate relationship: is_conjugate_base_of CHEBI:26836 ! sulfuric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO4S" 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-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.07154" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "96.96010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OS([O-])(=O)=O" xsd:string [Term] id: CHEBI:45863 name: paclitaxel namespace: chebi_ontology alt_id: CHEBI:45862 alt_id: CHEBI:7887 def: "A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark." [] subset: 3_STAR synonym: "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester" RELATED [ChemIDplus] synonym: "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine" RELATED [ChemIDplus] synonym: "Paclitaxel" EXACT [KEGG_COMPOUND] synonym: "TAXOL" RELATED [PDBeChem] synonym: "taxol" RELATED [UniProt] synonym: "Taxol A" RELATED [ChemIDplus] xref: CAS:33069-62-4 {source="ChemIDplus"} xref: CAS:33069-62-4 {source="KEGG COMPOUND"} xref: Drug_Central:2044 {source="DrugCentral"} xref: DrugBank:DB01229 xref: KEGG:C07394 xref: KEGG:D00491 xref: KNApSAcK:C00002365 xref: PDBeChem:TA1 xref: Wikipedia:Paclitaxel is_a: CHEBI:50367 ! taxane diterpenoid is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_functional_parent CHEBI:32898 ! baccatin III relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:61950 ! microtubule-stabilising agent relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H51NO14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RCINICONZNJXQF-MZXODVADSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "853.90618" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "853.33096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C" xsd:string [Term] id: CHEBI:45895 name: tert-butanol namespace: chebi_ontology alt_id: CHEBI:26877 alt_id: CHEBI:45893 def: "A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2." [] subset: 3_STAR synonym: "(CH3)3C-OH" RELATED [IUPAC] synonym: "1,1-dimethylethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "t-butanol" RELATED [NIST_Chemistry_WebBook] synonym: "t-butyl alchohol" RELATED [NIST_Chemistry_WebBook] synonym: "t-Butylalkohol" RELATED [ChEBI] synonym: "tert-butanol" EXACT [NIST_Chemistry_WebBook] synonym: "tert-butanol" EXACT [UniProt] synonym: "tert-butyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "TERTIARY-BUTYL ALCOHOL" RELATED [PDBeChem] synonym: "trimethylcarbinol" RELATED [NIST_Chemistry_WebBook] synonym: "trimethylmethanol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:906698 {source="Beilstein"} xref: CAS:75-65-0 {source="NIST Chemistry WebBook"} xref: CAS:75-65-0 {source="ChemIDplus"} xref: Gmelin:1833 {source="Gmelin"} xref: HMDB:HMDB0031456 xref: PDBeChem:TBU xref: PMID:11409007 {source="Europe PMC"} xref: PMID:11452135 {source="Europe PMC"} xref: Reaxys:906698 {source="Reaxys"} xref: UM-BBD_compID:c0516 {source="UM-BBD"} xref: Wikipedia:Tert-Butyl_alcohol is_a: CHEBI:26878 ! tertiary alcohol relationship: has_parent_hydride CHEBI:30363 ! isobutane 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 "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKGAVHZHDRPRBM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)O" xsd:string [Term] id: CHEBI:45924 name: trimethoprim namespace: chebi_ontology alt_id: CHEBI:45921 alt_id: CHEBI:9731 def: "An aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge." [] subset: 3_STAR synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" RELATED [NIST_Chemistry_WebBook] synonym: "Proloprim" RELATED [ChemIDplus] synonym: "TRIMETHOPRIM" EXACT [PDBeChem] synonym: "Trimethoprim" EXACT [KEGG_COMPOUND] synonym: "Trimpex" RELATED [ChemIDplus] xref: Beilstein:625127 {source="Beilstein"} xref: CAS:738-70-5 {source="ChemIDplus"} xref: CAS:738-70-5 {source="NIST Chemistry WebBook"} xref: CAS:738-70-5 {source="KEGG COMPOUND"} xref: Drug_Central:2755 {source="DrugCentral"} xref: DrugBank:DB00440 xref: Gmelin:808843 {source="Gmelin"} xref: HMDB:HMDB0014583 xref: KEGG:C01965 xref: KEGG:D00145 xref: LINCS:LSM-5246 xref: PDBeChem:TOP xref: PMID:10423629 {source="Europe PMC"} xref: PMID:10969053 {source="Europe PMC"} xref: PMID:11051625 {source="Europe PMC"} xref: PMID:14629008 {source="Europe PMC"} xref: PMID:15203044 {source="Europe PMC"} xref: PMID:16311012 {source="Europe PMC"} xref: PMID:18816075 {source="Europe PMC"} xref: PMID:25111783 {source="Europe PMC"} xref: PMID:25361939 {source="Europe PMC"} xref: PMID:26546758 {source="Europe PMC"} xref: PMID:26566149 {source="Europe PMC"} xref: PMID:26942256 {source="Europe PMC"} xref: PMID:26987772 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:7602118 {source="Europe PMC"} xref: PMID:8911701 {source="Europe PMC"} xref: Reaxys:625127 {source="Reaxys"} xref: VSDB:1745 xref: Wikipedia:Trimethoprim is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:51683 ! methoxybenzenes relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50683 ! EC 1.5.1.3 (dihydrofolate reductase) 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 "C14H18N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IEDVJHCEMCRBQM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.13789" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC" xsd:string [Term] id: CHEBI:45979 name: thiabendazole namespace: chebi_ontology alt_id: CHEBI:45977 alt_id: CHEBI:9526 def: "A member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium." [] comment: LanguaL term definition: Food additive; technological purpose(s): preservative. subset: 3_STAR synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" RELATED [PDBeChem] synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC] synonym: "2-(1,3-thiazol-4-yl)benzimidazole" RELATED [Alan_Wood's_Pesticides] synonym: "2-(4-thiazolyl)-1H-benzimidazole" RELATED [Alan_Wood's_Pesticides] synonym: "2-(thiazol-4-yl)benzimidazole" RELATED [Alan_Wood's_Pesticides] synonym: "4-(2-benzimidazolyl)thiazole" RELATED [ChemIDplus] synonym: "Equizole" RELATED BRAND_NAME [ChemIDplus] synonym: "Mintezol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "MK 360" RELATED [ChemIDplus] synonym: "TBZ" RELATED [ChemIDplus] synonym: "Thiabendazole" EXACT [KEGG_COMPOUND] synonym: "Thibenzole" RELATED BRAND_NAME [ChemIDplus] synonym: "Tiabendazole" RELATED [KEGG_COMPOUND] xref: Beilstein:611403 {source="Beilstein"} xref: CAS:148-79-8 {source="ChemIDplus"} xref: CAS:148-79-8 {source="NIST Chemistry WebBook"} xref: Codex:\:233 xref: Drug_Central:2621 {source="DrugCentral"} xref: DrugBank:DB00730 xref: Europe:\:233 xref: HMDB:HMDB0014868 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3307 xref: KEGG:D00372 xref: LINCS:LSM-3741 xref: MetaCyc:THIABENDAZOLE xref: Patent:US3017415 xref: PDBeChem:TMG xref: Pesticides:thiabendazole {source="Alan Wood's Pesticides"} xref: PMID:11226373 {source="Europe PMC"} xref: PMID:13900465 {source="Europe PMC"} xref: PMID:23790859 {source="Europe PMC"} xref: PMID:9009055 {source="Europe PMC"} xref: PPDB:629 xref: Reaxys:611403 {source="Reaxys"} xref: VSDB:629 xref: Wikipedia:Thiabendazole is_a: CHEBI:38418 ! 1,3-thiazoles is_a: CHEBI:87036 ! benzimidazole fungicide relationship: has_parent_hydride CHEBI:41275 ! 1H-benzimidazole relationship: has_role CHEBI:35444 ! antinematodal drug 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 "C10H7N3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WJCNZQLZVWNLKY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "201.24800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "201.03607" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1nc(cs1)-c1nc2ccccc2[nH]1" xsd:string property_value: IAO:0000118 "thiabendazole" 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:45993 name: benzothiazole namespace: chebi_ontology def: "An organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles." [] subset: 3_STAR synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC] synonym: "1-Thia-3-azaindene" RELATED [ChemIDplus] synonym: "Benzosulfonazole" RELATED [ChemIDplus] synonym: "Benzothiazol" RELATED [NIST_Chemistry_WebBook] synonym: "BENZOTHIAZOLE" EXACT [PDBeChem] synonym: "BT" RELATED [ChEBI] xref: Beilstein:109468 {source="Beilstein"} xref: CAS:95-16-9 {source="NIST Chemistry WebBook"} xref: CAS:95-16-9 {source="ChemIDplus"} xref: DrugBank:DB08624 xref: HMDB:HMDB0032930 xref: PDBeChem:THZ xref: PMID:15750776 {source="Europe PMC"} xref: PMID:18568896 {source="Europe PMC"} xref: PMID:23500410 {source="Europe PMC"} xref: PMID:24248888 {source="Europe PMC"} xref: Reaxys:109468 {source="Reaxys"} xref: UM-BBD_compID:c1128 {source="UM-BBD"} xref: Wikipedia:Benzothiazole is_a: CHEBI:37947 ! benzothiazoles relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:76924 ! plant 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 "C7H5NS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IOJUPLGTWVMSFF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "135.18734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.01427" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2scnc2c1" xsd:string [Term] id: CHEBI:46024 name: trichostatin A namespace: chebi_ontology alt_id: CHEBI:39145 alt_id: CHEBI:46022 subset: 3_STAR synonym: "(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide" RELATED [ChemIDplus] synonym: "(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide" EXACT IUPAC_NAME [IUPAC] synonym: "TRICHOSTATIN A" EXACT [PDBeChem] synonym: "TSA" RELATED [ChemIDplus] xref: Beilstein:5291761 {source="Beilstein"} xref: CAS:58880-19-6 {source="ChemIDplus"} xref: DrugBank:DB04297 xref: HMDB:HMDB0259177 xref: KNApSAcK:C00016002 xref: PDBeChem:TSN xref: PMID:10490031 {source="Europe PMC"} xref: PMID:15346199 {source="Europe PMC"} xref: PMID:16010430 {source="Europe PMC"} xref: PMID:18285338 {source="Europe PMC"} xref: PMID:19038231 {source="Europe PMC"} xref: PMID:21504214 {source="Europe PMC"} xref: PMID:25075551 {source="Europe PMC"} xref: PMID:27454931 {source="Europe PMC"} xref: PMID:30395713 {source="Europe PMC"} xref: PMID:31755702 {source="Europe PMC"} xref: PMID:32880591 {source="Europe PMC"} xref: PMID:33983895 {source="Europe PMC"} xref: PMID:34086940 {source="Europe PMC"} xref: Wikipedia:Trichostatin_A is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:39146 ! trichostatin is_a: CHEBI:86478 ! antibiotic antifungal agent relationship: has_functional_parent CHEBI:39158 ! (R)-trichostatic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H22N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTKIYFITIVXBLE-QEQCGCAPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.36826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.16304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO" xsd:string [Term] id: CHEBI:46053 name: 2,4,6-trinitrotoluene namespace: chebi_ontology alt_id: CHEBI:19337 alt_id: CHEBI:46051 def: "A trinitrotoluene having the nitro groups at positions 2, 4 and 6." [] subset: 3_STAR synonym: "1-methyl-2,4,6-trinitrobenzene" RELATED [ChemIDplus] synonym: "2,4,6-TNT" RELATED [NIST_Chemistry_WebBook] synonym: "2,4,6-Trinitrotoluene" EXACT [KEGG_COMPOUND] synonym: "2,4,6-trinitrotoluene" EXACT [PDBeChem] synonym: "2,4,6-Trinitrotoluol" RELATED [ChemIDplus] synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-TNT" RELATED [NIST_Chemistry_WebBook] synonym: "s-trinitrotoluene" RELATED [ChemIDplus] synonym: "s-Trinitrotoluol" RELATED [ChemIDplus] synonym: "sym-Trinitrotoluol" RELATED [ChemIDplus] synonym: "TNT" RELATED [ChemIDplus] synonym: "Trinitrotoluen" RELATED [ChEBI] synonym: "trinitrotoluene" RELATED [NIST_Chemistry_WebBook] synonym: "Trinitrotoluol" RELATED [ChEBI] synonym: "Tritol" RELATED [ChemIDplus] synonym: "Trotyl" RELATED [ChemIDplus] xref: Beilstein:1887900 {source="Beilstein"} xref: CAS:118-96-7 {source="ChemIDplus"} xref: CAS:118-96-7 {source="NIST Chemistry WebBook"} xref: CAS:118-96-7 {source="KEGG COMPOUND"} xref: DrugBank:DB01676 xref: KEGG:C16391 xref: PDBeChem:TNL xref: PMID:19427119 {source="Europe PMC"} xref: PMID:20219247 {source="Europe PMC"} xref: PMID:28845964 {source="Europe PMC"} xref: Reaxys:1887900 {source="Reaxys"} xref: Wikipedia:Trinitrotoluene is_a: CHEBI:27135 ! trinitrotoluene relationship: has_functional_parent CHEBI:48113 ! 1,3,5-trinitrobenzene relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5N3O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPSSULHKWOKEEL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.13110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.01783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:46077 name: 4H-1,2,4-triazole namespace: chebi_ontology alt_id: CHEBI:35548 alt_id: CHEBI:46076 subset: 3_STAR synonym: "1,2,4-TRIAZOLE" RELATED [PDBeChem] synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:605619 {source="Beilstein"} xref: CAS:63598-71-0 {source="NIST Chemistry WebBook"} xref: CAS:63598-71-0 {source="ChemIDplus"} xref: Gmelin:323206 {source="Gmelin"} xref: PDBeChem:TRI is_a: CHEBI:35560 ! 1,2,4-triazole relationship: is_tautomer_of CHEBI:35550 ! 1H-1,2,4-triazole relationship: is_tautomer_of CHEBI:35561 ! 3H-1,2,4-triazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSPMIYGKQJPBQR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.06544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.03270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1nnc[nH]1" xsd:string [Term] id: CHEBI:46081 name: fluconazole namespace: chebi_ontology alt_id: CHEBI:46079 alt_id: CHEBI:5099 def: "A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis." [] subset: 3_STAR synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" RELATED [ChemIDplus] synonym: "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" RELATED [PDBeChem] synonym: "Biozole" RELATED BRAND_NAME [ChEBI] synonym: "Diflucan" RELATED BRAND_NAME [ChEBI] synonym: "Elazor" RELATED [ChemIDplus] synonym: "fluconazol" RELATED INN [ChemIDplus] synonym: "fluconazole" EXACT [UniProt] synonym: "fluconazole" RELATED INN [ChemIDplus] synonym: "fluconazole" RELATED INN [WHO_MedNet] synonym: "fluconazolum" RELATED INN [ChemIDplus] synonym: "Triflucan" RELATED BRAND_NAME [ChEBI] xref: Beilstein:4269710 {source="Beilstein"} xref: CAS:86386-73-4 {source="ChemIDplus"} xref: Drug_Central:1187 {source="DrugCentral"} xref: DrugBank:DB00196 xref: HMDB:HMDB0014342 xref: KEGG:D00322 xref: LINCS:LSM-2106 xref: Patent:GB2099818 xref: Patent:US4404216 xref: PDBeChem:TPF xref: PMID:11366931 {source="Europe PMC"} xref: PMID:16822276 {source="Europe PMC"} xref: PMID:23171950 {source="Europe PMC"} xref: PMID:23793863 {source="Europe PMC"} xref: Reaxys:7311650 {source="Reaxys"} xref: Wikipedia:Fluconazole is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:38582 ! difluorobenzene is_a: CHEBI:87071 ! conazole antifungal drug is_a: CHEBI:87101 ! triazole antifungal drug relationship: has_functional_parent CHEBI:38584 ! 1,3-difluorobenzene relationship: has_parent_hydride CHEBI:35550 ! 1H-1,2,4-triazole relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50183 ! P450 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 "C13H12F2N6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFHAOTPXVQNOHP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.27080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.10407" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F" xsd:string [Term] id: CHEBI:4609 name: Dimethyl phthalate namespace: chebi_ontology subset: 2_STAR synonym: "Dimethyl phthalate" EXACT [KEGG_COMPOUND] synonym: "dimethyl phthalate" EXACT [DrugCentral] xref: CAS:131-11-3 {source="KEGG COMPOUND"} xref: Drug_Central:4771 {source="DrugCentral"} xref: KEGG:C11233 xref: PPDB:2989 xref: VSDB:2989 is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:35484 ! phthalate ester 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 "C10H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIQCNGHVCWTJSM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)c1ccccc1C(=O)OC" xsd:string [Term] id: CHEBI:46149 name: picric acid namespace: chebi_ontology alt_id: CHEBI:32972 alt_id: CHEBI:46148 def: "A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions." [] subset: 3_STAR synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxy-1,3,5-trinitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "acide picrique" RELATED [ChemIDplus] synonym: "C.I. 10305" RELATED [ChemIDplus] synonym: "CI 10305" RELATED [ChemIDplus] synonym: "PICRIC ACID" EXACT [PDBeChem] synonym: "Pikrinsaeure" RELATED [ChemIDplus] synonym: "TNP" RELATED [ChEBI] xref: Beilstein:423400 {source="Beilstein"} xref: CAS:88-89-1 {source="ChemIDplus"} xref: CAS:88-89-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:4626 {source="DrugCentral"} xref: DrugBank:DB03651 xref: Gmelin:5312 {source="Gmelin"} xref: MetaCyc:CPD-17566 xref: PDBeChem:TNF xref: PMID:9317162 {source="Europe PMC"} xref: Reaxys:423400 {source="Reaxys"} xref: Wikipedia:Picric_acid is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:15882 ! phenol relationship: has_functional_parent CHEBI:48113 ! 1,3,5-trinitrobenzene relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:50913 ! fixative relationship: has_role CHEBI:63490 ! explosive relationship: is_conjugate_acid_of CHEBI:86297 ! picrate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3N3O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OXNIZHLAWKMVMX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.10390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.99710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:46195 name: paracetamol namespace: chebi_ontology alt_id: CHEBI:2386 alt_id: CHEBI:46191 def: "A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group." [] subset: 3_STAR synonym: "4'-hydroxyacetanilide" RELATED [ChemIDplus] synonym: "4-(Acetylamino)phenol" RELATED [ChemIDplus] synonym: "4-acetamidophenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-acetamidophenol" RELATED [UniProt] synonym: "Acenol" RELATED [ChemIDplus] synonym: "Acetaminofen" RELATED [ChemIDplus] synonym: "acetaminofen" RELATED [ChemIDplus] synonym: "Acetaminophen" RELATED [KEGG_COMPOUND] synonym: "acetaminophene" RELATED [ChEBI] synonym: "APAP" RELATED [DrugBank] synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-acetyl-p-aminophenol" RELATED [ChEBI] synonym: "p-acetamidophenol" RELATED [NIST_Chemistry_WebBook] synonym: "p-acetaminophenol" RELATED [NIST_Chemistry_WebBook] synonym: "p-Acetylaminophenol" RELATED [ChemIDplus] synonym: "p-hydroxyacetanilide" RELATED [NIST_Chemistry_WebBook] synonym: "p-hydroxyphenolacetamide" RELATED [NIST_Chemistry_WebBook] synonym: "Panadol" RELATED BRAND_NAME [ChEBI] synonym: "Paracetamol" EXACT [KEGG_COMPOUND] synonym: "paracetamol" RELATED INN [KEGG_DRUG] synonym: "paracetamol" RELATED INN [WHO_MedNet] synonym: "paracetamolum" RELATED INN [ChemIDplus] synonym: "Tylenol" RELATED BRAND_NAME [KEGG_DRUG] xref: Beilstein:2208089 {source="Beilstein"} xref: CAS:103-90-2 {source="KEGG COMPOUND"} xref: CAS:103-90-2 {source="ChemIDplus"} xref: CAS:103-90-2 {source="NIST Chemistry WebBook"} xref: Chemspider:1906 xref: Drug_Central:52 {source="DrugCentral"} xref: DrugBank:DB00316 xref: HMDB:HMDB0001859 xref: KEGG:C06804 xref: KEGG:D00217 xref: LINCS:LSM-5533 xref: MetaCyc:CPD-7669 xref: PDBeChem:TYL xref: PMID:11084378 {source="Europe PMC"} xref: PMID:11304127 {source="Europe PMC"} xref: PMID:16716555 {source="Europe PMC"} xref: PMID:18953082 {source="Europe PMC"} xref: PMID:21108564 {source="Europe PMC"} xref: PMID:22114686 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:25128677 {source="Europe PMC"} xref: PMID:25962350 {source="Europe PMC"} xref: PMID:27320817 {source="Europe PMC"} xref: PMID:28734939 {source="Europe PMC"} xref: PMID:29398597 {source="Europe PMC"} xref: PMID:7602118 {source="Europe PMC"} xref: Reaxys:2208089 {source="Reaxys"} xref: Wikipedia:Acetaminophen is_a: CHEBI:22160 ! acetamides is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:17602 ! 4-aminophenol relationship: has_role CHEBI:173085 ! ferroptosis inducer 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:35703 ! xenobiotic relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: has_role CHEBI:50908 ! hepatotoxic agent relationship: has_role CHEBI:73263 ! cyclooxygenase 3 inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:85234 ! human blood serum metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RZVAJINKPMORJF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.16260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Nc1ccc(O)cc1" xsd:string [Term] id: CHEBI:46209 name: L-tyrosinal namespace: chebi_ontology alt_id: CHEBI:46188 def: "An amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde" [] subset: 3_STAR synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanal" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-amino-3-(p-hydroxyphenyl)propanal" RELATED [ChEBI] synonym: "L-tyr aldehyde" RELATED [ChEBI] synonym: "TYROSINAL" RELATED [PDBeChem] xref: MetaCyc:CPD-21526 xref: PDBeChem:TYB xref: PMID:23281040 {source="Europe PMC"} is_a: CHEBI:22492 ! amino aldehyde is_a: CHEBI:33853 ! phenols is_a: CHEBI:50994 ! primary amino compound relationship: is_conjugate_base_of CHEBI:141668 ! L-tyrosinal(1+) 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(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DXGAIOIQACHYRK-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C[C@@H](N)CC=1C=CC(=CC1)O" xsd:string [Term] id: CHEBI:46245 name: coenzyme Q10 def: "A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration." [] is_a: CHEBI:16389 ! ubiquinones property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46261 name: N-phenylthiourea namespace: chebi_ontology def: "A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing." [] subset: 3_STAR synonym: "1-phenyl-2-thiourea" RELATED [ChemIDplus] synonym: "1-phenylthiourea" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-phenylthiourea" RELATED [NIST_Chemistry_WebBook] synonym: "monophenyl thiourea" RELATED [ChEBI] synonym: "phenyl-2-thiourea" RELATED [NIST_Chemistry_WebBook] synonym: "phenylthiocarbamide" RELATED [ChemIDplus] synonym: "phenylthiourea" RELATED [ChemIDplus] synonym: "PhNHC(=S)NH2" RELATED [ChEBI] synonym: "PhNHC(S)NH2" RELATED [ChEBI] synonym: "PhNHCSNH2" RELATED [ChEBI] synonym: "PTC" RELATED [ChEBI] synonym: "PTU" RELATED [ChemIDplus] xref: CAS:103-85-5 {source="ChemIDplus"} xref: CAS:103-85-5 {source="NIST Chemistry WebBook"} xref: DrugBank:DB03694 xref: MetaCyc:CPD-7084 xref: PDBeChem:URS xref: PMID:13914407 {source="Europe PMC"} xref: PMID:20484932 {source="Europe PMC"} xref: PMID:21534859 {source="Europe PMC"} xref: PMID:22656649 {source="Europe PMC"} xref: PMID:22690050 {source="Europe PMC"} xref: PMID:22761952 {source="Europe PMC"} xref: PMID:23598058 {source="Europe PMC"} xref: PMID:25962731 {source="Europe PMC"} xref: PMID:26005654 {source="Europe PMC"} xref: PMID:26226450 {source="Europe PMC"} xref: PMID:27402661 {source="Europe PMC"} xref: PMID:4113332 {source="Europe PMC"} xref: PMID:834304 {source="Europe PMC"} xref: Reaxys:907309 {source="Reaxys"} xref: Wikipedia:Phenylthiocarbamide is_a: CHEBI:51276 ! thioureas relationship: has_functional_parent CHEBI:36946 ! thiourea relationship: has_role CHEBI:59997 ! EC 1.14.18.1 (tyrosinase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FULZLIGZKMKICU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.21700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=S)Nc1ccccc1" xsd:string [Term] id: CHEBI:4629 name: diosgenin namespace: chebi_ontology alt_id: CHEBI:67838 def: "A sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone." [] subset: 3_STAR synonym: "(20R,25R)-spirost-5-en-3beta-ol" RELATED [] synonym: "(25R)-spirost-5-en-3beta-ol" RELATED [] synonym: "(3beta,25R)-spirost-5-en-3-ol" EXACT [] synonym: "diosgenin" EXACT [] synonym: "nitogenin" RELATED [] xref: CAS:512-04-9 xref: KEGG:C08898 xref: KNApSAcK:C00003576 xref: LIPID_MAPS_instance:LMST01080037 xref: Patent:US3019220 xref: PMID:20622501 xref: PMID:21391660 xref: PMID:21990007 xref: PMID:22266324 xref: PMID:22719792 xref: PMID:22754381 xref: PMID:22837815 xref: PMID:22901014 xref: PMID:22904823 xref: PMID:23246979 xref: PMID:23302635 xref: PMID:23423339 xref: Reaxys:94582 xref: Wikipedia:Diosgenin is_a: CHEBI:36615 ! triterpenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H42O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WQLVFSAGQJTQCK-VKROHFNGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.62060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.31340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:46342 name: undecane namespace: chebi_ontology alt_id: CHEBI:32899 alt_id: CHEBI:46341 def: "A straight-chain alkane with 11 carbon atoms." [] subset: 3_STAR synonym: "CH3-[CH2]9-CH3" RELATED [IUPAC] synonym: "hendecane" RELATED [NIST_Chemistry_WebBook] synonym: "Hendekan" RELATED [ChEBI] synonym: "n-undecane" RELATED [NIST_Chemistry_WebBook] synonym: "UNDECANE" EXACT [PDBeChem] synonym: "undecane" EXACT IUPAC_NAME [IUPAC] synonym: "Undekan" RELATED [ChEBI] xref: Beilstein:1697099 {source="ChemIDplus"} xref: CAS:1120-21-4 {source="ChemIDplus"} xref: CAS:1120-21-4 {source="NIST Chemistry WebBook"} xref: Gmelin:142928 {source="Gmelin"} xref: MetaCyc:CPD-9289 xref: PDBeChem:UND xref: Reaxys:1697099 {source="Reaxys"} xref: Wikipedia:Undecane is_a: CHEBI:18310 ! alkane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H24" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RSJKGSCJYJTIGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.30826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.18780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCC" xsd:string [Term] id: CHEBI:46345 name: 5-fluorouracil namespace: chebi_ontology alt_id: CHEBI:2054 alt_id: CHEBI:46343 def: "A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth." [] subset: 3_STAR synonym: "5-Fluoracil" RELATED [ChemIDplus] synonym: "5-fluoropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "5-Fluoropyrimidine-2,4-dione" RELATED [ChemIDplus] synonym: "5-Fluorouracil" EXACT [KEGG_COMPOUND] synonym: "5-fluorouracil" EXACT IUPAC_NAME [IUPAC] synonym: "5-FU" RELATED [KEGG_COMPOUND] synonym: "Fluorouracil" RELATED [KEGG_COMPOUND] synonym: "fluorouracil" RELATED INN [WHO_MedNet] synonym: "fluorouracil" RELATED INN [ChemIDplus] synonym: "fluorouracilo" RELATED INN [ChemIDplus] synonym: "fluorouracilum" RELATED INN [ChemIDplus] xref: Beilstein:127172 {source="Beilstein"} xref: CAS:51-21-8 {source="ChemIDplus"} xref: CAS:51-21-8 {source="KEGG COMPOUND"} xref: Drug_Central:26 {source="DrugCentral"} xref: DrugBank:DB00544 xref: HMDB:HMDB0014684 xref: KEGG:C07649 xref: KEGG:D00584 xref: LINCS:LSM-4261 xref: PDBeChem:URF xref: PMID:11356943 {source="Europe PMC"} xref: PMID:12520460 {source="Europe PMC"} xref: PMID:14769231 {source="Europe PMC"} xref: PMID:19023200 {source="Europe PMC"} xref: Reaxys:127172 {source="Reaxys"} xref: Wikipedia:Fluorouracil is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:67142 ! nucleobase analogue relationship: has_functional_parent CHEBI:17568 ! uracil 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:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H3FN2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHASVSINZRGABV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.07730" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.01786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Fc1c[nH]c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:4638 name: diphenidol namespace: chebi_ontology def: "A tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4." [] subset: 3_STAR synonym: "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,alpha-Diphenyl-1-piperidinebutanol" RELATED [ChemIDplus] synonym: "difenidol" RELATED INN [WHO_MedNet] synonym: "difenidol" RELATED INN [ChemIDplus] synonym: "difenidolum" RELATED INN [WHO_MedNet] synonym: "Diphenidol" EXACT [KEGG_COMPOUND] synonym: "Diphenyl(3-(1-piperidyl)propyl)carbinol" RELATED [ChemIDplus] xref: Beilstein:265884 {source="Beilstein"} xref: CAS:972-02-1 {source="KEGG COMPOUND"} xref: CAS:972-02-1 {source="ChemIDplus"} xref: Drug_Central:313 {source="DrugCentral"} xref: DrugBank:DB01231 xref: HMDB:HMDB0015361 xref: KEGG:C06961 xref: KEGG:D03858 xref: LINCS:LSM-2008 xref: Patent:GB683950 xref: Patent:US2411664 xref: PMID:25573083 {source="Europe PMC"} xref: PMID:25596445 {source="Europe PMC"} xref: Reaxys:265884 {source="Reaxys"} xref: Wikipedia:Diphenidol is_a: CHEBI:22712 ! benzenes is_a: CHEBI:26151 ! piperidines is_a: CHEBI:26878 ! tertiary alcohol relationship: has_role CHEBI:50919 ! antiemetic 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/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGAKLTJNUQRZJU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "309.44522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.20926" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:4640 name: diphenylamine namespace: chebi_ontology def: "An aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union." [] subset: 3_STAR synonym: "(phenylamino)benzene" RELATED [NIST_Chemistry_WebBook] synonym: "anilinobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "C6H5-NH-C6H5" RELATED [IUPAC] synonym: "Diphenylamine" EXACT [KEGG_COMPOUND] synonym: "DPA" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-diphenylamine" RELATED [ChemIDplus] synonym: "N-phenylaniline" EXACT IUPAC_NAME [IUPAC] synonym: "N-phenylbenzenamine" RELATED [ChemIDplus] xref: Beilstein:508755 {source="Beilstein"} xref: CAS:122-39-4 {source="ChemIDplus"} xref: CAS:122-39-4 {source="NIST Chemistry WebBook"} xref: CAS:122-39-4 {source="KEGG COMPOUND"} xref: Gmelin:67833 {source="Gmelin"} xref: HMDB:HMDB0032562 xref: KEGG:C11016 xref: MetaCyc:CPD-9937 xref: Pesticides:diphenylamine {source="Alan Wood's Pesticides"} xref: PMID:16172927 {source="Europe PMC"} xref: PMID:16336182 {source="Europe PMC"} xref: PMID:23200380 {source="Europe PMC"} xref: PMID:23311914 {source="Europe PMC"} xref: PMID:6446435 {source="Europe PMC"} xref: PMID:8192920 {source="Europe PMC"} xref: PPDB:1335 xref: Reaxys:508755 {source="Reaxys"} xref: Wikipedia:Diphenylamine is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:87039 ! bridged diphenyl fungicide relationship: has_role CHEBI:173084 ! ferroptosis inhibitor relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:72773 ! carotogenesis inhibitor relationship: has_role CHEBI:72774 ! EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor 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 "C12H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMBHHRLKUKUOEG-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 "N(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:46430 name: (S,S,S)-alpha-tocopherol def: "The (S,S,S)-stereoisomer of alpha-tocopherol." [] is_a: CHEBI:22470 ! α-tocopherol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46442 name: vanadate(3-) namespace: chebi_ontology alt_id: CHEBI:10617 alt_id: CHEBI:46439 def: "A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms." [] subset: 3_STAR synonym: "[VO4](3-)" RELATED [MolBase] synonym: "ortho-Vanadate" RELATED [KEGG_COMPOUND] synonym: "orthovanadate" RELATED [ChEBI] synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxovanadate(3-)" RELATED [ChEBI] synonym: "tetraoxovanadate(V)" RELATED [ChEBI] synonym: "vanadate" RELATED [ChemIDplus] synonym: "VANADATE ION" RELATED [PDBeChem] synonym: "VO4(3-)" RELATED [IUPAC] xref: CAS:14333-18-7 {source="KEGG COMPOUND"} xref: CAS:14333-18-7 {source="ChemIDplus"} xref: COMe:MOL000160 xref: Gmelin:2106 {source="Gmelin"} xref: KEGG:C11627 xref: MolBase:48 xref: PDBeChem:VO4 xref: PMID:12151384 {source="Europe PMC"} xref: PMID:16529963 {source="Europe PMC"} xref: PMID:16921521 {source="Europe PMC"} xref: PMID:19689775 {source="Europe PMC"} xref: PMID:2959372 {source="Europe PMC"} xref: Wikipedia:Vanadate is_a: CHEBI:30528 ! vanadium oxoanion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: has_role CHEBI:35608 ! EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor relationship: has_role CHEBI:37153 ! EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor relationship: has_role CHEBI:63332 ! EC 3.1.3.1 (alkaline phosphatase) inhibitor relationship: has_role CHEBI:77024 ! EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor relationship: is_conjugate_base_of CHEBI:35168 ! hydrogenvanadate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4V" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4O.V/q;3*-1;" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSGOVYNHVSXFFJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.93910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.92526" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][V]([O-])([O-])=O" xsd:string [Term] id: CHEBI:4659 name: disulfiram namespace: chebi_ontology def: "An organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties." [] subset: 3_STAR synonym: "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" RELATED [ChemIDplus] synonym: "Antabuse" RELATED [KEGG_DRUG] synonym: "bis(diethylthiocarbamoyl) disulfide" RELATED [ChemIDplus] synonym: "Disulfiram" EXACT [KEGG_COMPOUND] synonym: "N,N,N',N'-tetraethylthiuram disulfide" RELATED [NIST_Chemistry_WebBook] synonym: "tetraethylthioperoxydicarbonic diamide" RELATED [ChemIDplus] synonym: "Tetraethylthiuram disulfide" RELATED [KEGG_COMPOUND] synonym: "tetraethylthiuram disulfide" RELATED [ChemIDplus] synonym: "tetraethylthiuram disulphide" RELATED [NIST_Chemistry_WebBook] xref: CAS:97-77-8 {source="ChemIDplus"} xref: CAS:97-77-8 {source="NIST Chemistry WebBook"} xref: CAS:97-77-8 {source="KEGG COMPOUND"} xref: Drug_Central:928 {source="DrugCentral"} xref: DrugBank:DB00822 xref: HMDB:HMDB0014960 xref: KEGG:C01692 xref: KEGG:D00131 xref: LINCS:LSM-5467 xref: MetaCyc:DISULFIRAM xref: Pesticides:disulfiram {source="Alan Wood's Pesticides"} xref: PMID:10841824 {source="Europe PMC"} xref: PMID:11005259 {source="Europe PMC"} xref: PMID:11716515 {source="Europe PMC"} xref: PMID:14978246 {source="Europe PMC"} xref: PMID:15325261 {source="Europe PMC"} xref: PMID:15709459 {source="Europe PMC"} xref: PMID:16426571 {source="Europe PMC"} xref: PMID:16661923 {source="Europe PMC"} xref: PMID:16666414 {source="Europe PMC"} xref: PMID:16880974 {source="Europe PMC"} xref: PMID:17079463 {source="Europe PMC"} xref: PMID:17579916 {source="Europe PMC"} xref: PMID:17667894 {source="Europe PMC"} xref: PMID:18579431 {source="Europe PMC"} xref: PMID:19720750 {source="Europe PMC"} xref: PMID:19782464 {source="Europe PMC"} xref: PMID:19787200 {source="Europe PMC"} xref: PMID:21471244 {source="Europe PMC"} xref: PMID:24496638 {source="Europe PMC"} xref: PMID:25133664 {source="Europe PMC"} xref: PMID:25445071 {source="Europe PMC"} xref: PMID:25464072 {source="Europe PMC"} xref: PMID:25476326 {source="Europe PMC"} xref: PMID:25495604 {source="Europe PMC"} xref: PMID:25557293 {source="Europe PMC"} xref: PMID:25565438 {source="Europe PMC"} xref: PMID:25657800 {source="Europe PMC"} xref: PMID:25777347 {source="Europe PMC"} xref: PMID:26033731 {source="Europe PMC"} xref: PMID:26224731 {source="Europe PMC"} xref: PMID:26235918 {source="Europe PMC"} xref: PMID:26239994 {source="Europe PMC"} xref: PMID:26314552 {source="Europe PMC"} xref: PMID:26517513 {source="Europe PMC"} xref: PMID:26550292 {source="Europe PMC"} xref: PMID:31151194 {source="Europe PMC"} xref: PMID:32963852 {source="Europe PMC"} xref: PMID:32971817 {source="Europe PMC"} xref: PMID:33731397 {source="Europe PMC"} xref: PMID:34012274 {source="Europe PMC"} xref: PMID:34045896 {source="Europe PMC"} xref: PMID:8442800 {source="Europe PMC"} xref: PMID:8572926 {source="Europe PMC"} xref: Reaxys:1712560 {source="Reaxys"} xref: Wikipedia:Disulfiram is_a: CHEBI:35489 ! organic disulfide is_a: CHEBI:39298 ! organosulfur acaricide relationship: has_role CHEBI:173085 ! ferroptosis inducer relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:35487 ! EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:48422 ! angiogenesis inhibitor relationship: has_role CHEBI:50276 ! EC 5.99.1.2 (DNA topoisomerase) inhibitor relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:73240 ! NF-kappaB inhibitor relationship: has_role CHEBI:78444 ! EC 3.1.1.1 (carboxylesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H20N2S4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AUZONCFQVSMFAP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.544" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.05093" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "S(SC(N(CC)CC)=S)C(N(CC)CC)=S" xsd:string [Term] id: CHEBI:46629 name: oxo group namespace: chebi_ontology alt_id: CHEBI:29353 alt_id: CHEBI:44607 subset: 3_STAR synonym: "=O" RELATED [IUPAC] synonym: "oxo" EXACT IUPAC_NAME [IUPAC] synonym: "OXO GROUP" EXACT [PDBeChem] xref: PDBeChem:O is_a: CHEBI:33246 ! inorganic group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=*" xsd:string [Term] id: CHEBI:46640 name: diketone namespace: chebi_ontology def: "A compound that contains two ketone functionalities." [] subset: 3_STAR synonym: "diketones" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Diketone is_a: CHEBI:17087 ! ketone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46645 name: isobutanol namespace: chebi_ontology def: "An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "1-Hydroxymethylpropane" RELATED [KEGG_COMPOUND] synonym: "1-hydroxymethylpropane" RELATED [ChemIDplus] synonym: "2-Methyl-1-propanol" RELATED [KEGG_COMPOUND] synonym: "2-methyl-1-propanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropanol" RELATED [NIST_Chemistry_WebBook] synonym: "i-Butanol" RELATED [NIST_Chemistry_WebBook] synonym: "i-Butyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "IBA" RELATED [NIST_Chemistry_WebBook] synonym: "iso-butyl alcohol" RELATED [ChemIDplus] synonym: "iso-C4H9OH" RELATED [NIST_Chemistry_WebBook] synonym: "isobutanol" EXACT [ChemIDplus] synonym: "isobutanol" EXACT [UniProt] synonym: "isobutyl alcohol" RELATED [ChemIDplus] synonym: "Isobutylalkohol" RELATED [NIST_Chemistry_WebBook] synonym: "isopropylcarbinol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1730878 {source="ChemIDplus"} xref: CAS:78-83-1 {source="KEGG COMPOUND"} xref: CAS:78-83-1 {source="NIST Chemistry WebBook"} xref: CAS:78-83-1 {source="ChemIDplus"} xref: Gmelin:49282 {source="Gmelin"} xref: HMDB:HMDB0006006 xref: KEGG:C14710 xref: PMID:24305546 {source="Europe PMC"} xref: PMID:24430208 {source="Europe PMC"} xref: Reaxys:1730878 {source="Reaxys"} xref: Wikipedia:Isobutanol xref: YMDB:YMDB00573 is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_parent_hydride CHEBI:30363 ! isobutane relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CO" xsd:string [Term] id: CHEBI:46648 name: nitrite salt is_a: CHEBI:25549 ! nitrites property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46661 name: asbestos namespace: chebi_ontology def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." [] subset: 3_STAR synonym: "Asbest" RELATED [ChemIDplus] synonym: "asbesto" RELATED [ChEBI] synonym: "asbestos" EXACT [ChemIDplus] xref: CAS:1332-21-4 {source="KEGG COMPOUND"} xref: CAS:1332-21-4 {source="ChemIDplus"} xref: KEGG:C16442 is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:46662 name: mineral namespace: chebi_ontology def: "In general, a mineral is a chemical substance that is normally crystalline formed and has been formed as a result of geological processes. The term also includes metamict substances (naturally occurring, formerly crystalline substances whose crystallinity has been destroyed by ionising radiation) and can include naturally occurring amorphous substances that have never been crystalline ('mineraloids') such as georgite and calciouranoite as well as substances formed by the action of geological processes on bigenic compounds ('biogenic minerals')." [] subset: 3_STAR synonym: "mineral" EXACT [ChEBI] synonym: "Minerale" RELATED [ChEBI] synonym: "minerales" RELATED [ChEBI] synonym: "minerals" RELATED [ChEBI] synonym: "mineraux" RELATED [ChEBI] xref: Wikipedia:Mineral is_a: CHEBI:59999 ! chemical substance property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46663 name: silicate mineral namespace: chebi_ontology subset: 3_STAR synonym: "silicate minerals" RELATED [ChEBI] synonym: "silicates" RELATED [ChEBI] synonym: "silicato" RELATED [ChEBI] synonym: "silicatos" RELATED [ChEBI] synonym: "Silikat" RELATED [ChEBI] synonym: "Silikate" RELATED [ChEBI] synonym: "Silikatminerale" RELATED [ChEBI] is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46668 name: amino acid ester namespace: chebi_ontology def: "Any carboxylic ester derivative of an amino acid." [] subset: 3_STAR synonym: "amino acid ester" EXACT [ChEBI] synonym: "amino acid esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:46686 name: azaalkane namespace: chebi_ontology subset: 3_STAR synonym: "azaalkanes" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:46687 name: diazaalkane namespace: chebi_ontology subset: 3_STAR synonym: "diazaalkanes" RELATED [ChEBI] is_a: CHEBI:39474 ! polyazaalkane [Term] id: CHEBI:46690 name: reserpic acid namespace: chebi_ontology subset: 3_STAR synonym: "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" RELATED [ChemIDplus] synonym: "reserpic acid" EXACT [ChemIDplus] synonym: "reserpinolic acid" RELATED [ChemIDplus] xref: Beilstein:98529 {source="Beilstein"} xref: CAS:83-60-3 {source="ChemIDplus"} xref: LINCS:LSM-2712 is_a: CHEBI:27358 ! yohimban alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H28N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JVHNBFFHWQQPLL-WOXROFTLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "400.46820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.19982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2" xsd:string [Term] id: CHEBI:46695 name: fluorohydrocarbon namespace: chebi_ontology def: "A compound derived from a hydrocarbon by replacing one or more hydrogen atoms with fluorine atoms." [] subset: 3_STAR synonym: "FKW" RELATED [ChEBI] synonym: "Fluorkohlenwasserstoffe" RELATED [ChEBI] synonym: "fluorohydrocarbons" RELATED [ChEBI] synonym: "HFC" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:46700 name: benzoxazole namespace: chebi_ontology def: "Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton." [] subset: 3_STAR synonym: "benzoxazoles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46701 name: pyrrolidinemonocarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "pyrrolidinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46767 ! pyrrolidinecarboxylic acid [Term] id: CHEBI:4672 name: docetaxel anhydrous namespace: chebi_ontology def: "A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group." [] subset: 3_STAR synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "Docetaxel" RELATED [KEGG_COMPOUND] synonym: "Docetaxel anhydrous" EXACT [KEGG_COMPOUND] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel" RELATED [ChEBI] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol" RELATED [ChEBI] synonym: "TXL" RELATED [DrugBank] xref: Beilstein:4290183 {source="Beilstein"} xref: CAS:114977-28-5 {source="KEGG COMPOUND"} xref: CAS:114977-28-5 {source="ChemIDplus"} xref: DrugBank:DB01248 xref: KEGG:C11231 xref: KEGG:D07866 xref: Patent:EP253738 xref: Patent:US4814470 xref: PDBeChem:TXL xref: Wikipedia:Docetaxel is_a: CHEBI:2468 ! secondary alpha-hydroxy ketone is_a: CHEBI:52557 ! tetracyclic diterpenoid relationship: has_parent_hydride CHEBI:36064 ! taxane relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:47868 ! photosensitizing agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H53NO14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDZOTLJHXYCWBA-VCVYQWHSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "807.87920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "807.34661" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" xsd:string [Term] id: CHEBI:46721 name: carbonate salt namespace: chebi_ontology subset: 3_STAR synonym: "carbonate salts" RELATED [ChEBI] is_a: CHEBI:23016 ! carbonates relationship: has_part CHEBI:41609 ! carbonate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46725 name: oxide mineral namespace: chebi_ontology subset: 3_STAR synonym: "oxide minerals" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:46662 ! mineral [Term] id: CHEBI:46733 name: oxabicycloalkane namespace: chebi_ontology subset: 3_STAR synonym: "oxabicycloalkanes" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46761 name: dipeptide def: "Any molecule that contains two amino-acid residues connected by peptide linkages." [] is_a: CHEBI:25676 ! oligopeptide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:46766 name: N-acylpyrrolidine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylpyrrolidines" RELATED [ChEBI] is_a: CHEBI:32988 ! amide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46767 name: pyrrolidinecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "pyrrolidinecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46770 name: pyrrolidinecarboxamide namespace: chebi_ontology subset: 3_STAR synonym: "pyrrolidinecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38260 ! pyrrolidines [Term] id: CHEBI:46774 name: polyether namespace: chebi_ontology def: "Any ether that contains more than one ether linkage." [] subset: 3_STAR synonym: "polyether" EXACT [ChEBI] synonym: "polyethers" RELATED [ChEBI] is_a: CHEBI:25698 ! ether [Term] id: CHEBI:46775 name: N-alkylpyrrolidine namespace: chebi_ontology subset: 3_STAR synonym: "N-alkylpyrrolidines" RELATED [ChEBI] is_a: CHEBI:38260 ! pyrrolidines is_a: CHEBI:50996 ! tertiary amino compound [Term] id: CHEBI:46784 name: diglyme namespace: chebi_ontology alt_id: CHEBI:43776 def: "A polyether that is the dimethyl ether derivative of diethylene glycol." [] subset: 3_STAR synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC] synonym: "2,2'-oxybis(1-methoxyethane)" RELATED [ChEBI] synonym: "2,2'-oxybis[1-(methyloxy)ethane]" RELATED [ChEBI] synonym: "2,5,8-trioxanonane" RELATED [NIST_Chemistry_WebBook] synonym: "bis(2-methoxyethyl) ether" RELATED [ChemIDplus] synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" RELATED [IUPAC] synonym: "di(2-methoxyethyl) ether" RELATED [NIST_Chemistry_WebBook] synonym: "diethylene glycol dimethyl ether" RELATED [ChemIDplus] synonym: "Diglyme" EXACT [ChemIDplus] xref: Beilstein:1736101 {source="ChemIDplus"} xref: CAS:111-96-6 {source="ChemIDplus"} xref: CAS:111-96-6 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02935 xref: Gmelin:26843 {source="Gmelin"} xref: PDBeChem:M2M xref: PMID:12003540 {source="Europe PMC"} xref: PMID:23552701 {source="Europe PMC"} xref: Reaxys:1736101 {source="Reaxys"} xref: Wikipedia:Diglyme is_a: CHEBI:46774 ! polyether relationship: has_functional_parent CHEBI:46807 ! diethylene glycol relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:46787 ! solvent 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 "C6H14O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SBZXBUIDTXKZTM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.09429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCCOCCOC" xsd:string [Term] id: CHEBI:46786 name: diether namespace: chebi_ontology def: "A polyether in which the number of ether linkages is 2." [] subset: 3_STAR synonym: "diether" EXACT [ChEBI] synonym: "diethers" RELATED [ChEBI] is_a: CHEBI:46774 ! polyether [Term] id: CHEBI:46787 name: solvent namespace: chebi_ontology def: "A liquid that can dissolve other substances (solutes) without any change in their chemical composition." [] subset: 3_STAR synonym: "Loesungsmittel" RELATED [ChEBI] synonym: "solvant" RELATED [ChEBI] synonym: "solvents" RELATED [ChEBI] xref: Wikipedia:Solvent is_a: CHEBI:33232 ! application is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:46788 name: 2-ethoxyethanol namespace: chebi_ontology alt_id: CHEBI:34272 alt_id: CHEBI:42340 def: "A hydroxyether that is the ethyl ether derivative of ethylene glycol." [] subset: 3_STAR synonym: "2-ETHOXYETHANOL" EXACT [PDBeChem] synonym: "2-Ethoxyethanol" EXACT [KEGG_COMPOUND] synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-ethoxyethyl alcohol" RELATED [ChemIDplus] synonym: "2EE" RELATED [NIST_Chemistry_WebBook] synonym: "beta-ethoxyethanol" RELATED [NIST_Chemistry_WebBook] synonym: "Cellosolve" RELATED [ChemIDplus] synonym: "ethylene glycol ethyl ether" RELATED [ChemIDplus] synonym: "ethylene glycol monoethyl ether" RELATED [ChemIDplus] synonym: "HOCH2CH2OC2H5" RELATED [NIST_Chemistry_WebBook] synonym: "Oxitol" RELATED [ChemIDplus] xref: Beilstein:1098271 {source="Beilstein"} xref: CAS:110-80-5 {source="ChemIDplus"} xref: CAS:110-80-5 {source="NIST Chemistry WebBook"} xref: CAS:110-80-5 {source="KEGG COMPOUND"} xref: DrugBank:DB02249 xref: Gmelin:82142 {source="Gmelin"} xref: HMDB:HMDB0031213 xref: KEGG:C14687 xref: PDBeChem:ETX xref: PMID:12209180 {source="Europe PMC"} xref: PMID:24399739 {source="Europe PMC"} xref: PMID:2625497 {source="Europe PMC"} xref: PMID:7151721 {source="Europe PMC"} xref: Reaxys:1098271 {source="Reaxys"} xref: Wikipedia:2-Ethoxyethanol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:172390 ! glycol ether relationship: has_functional_parent CHEBI:30742 ! ethylene glycol relationship: has_role CHEBI:50905 ! teratogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNQVEEAIQZEUHB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.12100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOCCO" xsd:string [Term] id: CHEBI:46789 name: hydroxyether namespace: chebi_ontology def: "Any ether carrying a hydroxy group at unspecified position." [] subset: 3_STAR synonym: "hydroxyether" EXACT [ChEBI] is_a: CHEBI:25698 ! ether is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:46790 name: 2-methoxyethanol namespace: chebi_ontology alt_id: CHEBI:19677 alt_id: CHEBI:44217 def: "A hydroxyether that is ethanol substituted by a methoxy group at position 2." [] subset: 3_STAR synonym: "1-hydroxy-2-methoxyethane" RELATED [ChemIDplus] synonym: "2-hydroxyethyl methyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "2-methoxy-1-ethanol" RELATED [ChemIDplus] synonym: "2-METHOXYETHANOL" EXACT [PDBeChem] synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC] synonym: "3-oxa-1-butanol" RELATED [ChemIDplus] synonym: "beta-methoxyethanol" RELATED [NIST_Chemistry_WebBook] synonym: "HOCH2CH2OCH3" RELATED [NIST_Chemistry_WebBook] synonym: "Methyl cellosolve" RELATED [ChemIDplus] synonym: "methyl oxitol" RELATED [ChemIDplus] synonym: "monomethyl ethylene glycol ether" RELATED [ChemIDplus] xref: Beilstein:1731074 {source="ChemIDplus"} xref: CAS:109-86-4 {source="ChemIDplus"} xref: CAS:109-86-4 {source="NIST Chemistry WebBook"} xref: DrugBank:DB02806 xref: Gmelin:81877 {source="Gmelin"} xref: MetaCyc:2-METHOXYETHANOL xref: PDBeChem:MXE xref: PMID:11354470 {source="Europe PMC"} xref: PMID:24399739 {source="Europe PMC"} xref: PPDB:1639 xref: Reaxys:1731074 {source="Reaxys"} xref: Wikipedia:2-Methoxyethanol is_a: CHEBI:172390 ! glycol ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XNWFRZJHXBZDAG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.09442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCCO" xsd:string [Term] id: CHEBI:46800 name: ethanethioic O-acid namespace: chebi_ontology subset: 3_STAR synonym: "ethanethioic O-acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1733298 {source="Beilstein"} xref: Gmelin:1216872 {source="Gmelin"} is_a: CHEBI:26952 ! thioacetic acid relationship: is_tautomer_of CHEBI:16555 ! ethanethioic S-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(O)=S" xsd:string [Term] id: CHEBI:46807 name: diethylene glycol namespace: chebi_ontology alt_id: CHEBI:34700 alt_id: CHEBI:44774 subset: 3_STAR synonym: "1,5-Dihydroxy-3-oxapentane" RELATED [KEGG_COMPOUND] synonym: "2,2'-dihydroxydiethyl ether" RELATED [ChemIDplus] synonym: "2,2'-oxybisethanol" RELATED [ChemIDplus] synonym: "2,2'-Oxydiethanol" RELATED [KEGG_COMPOUND] synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-(2-hydroxyethoxy)ethanol" RELATED [NIST_Chemistry_WebBook] synonym: "2-hydroxyethyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "beta,beta'-dihydroxydiethyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "bis(2-hydroxyethyl) ether" RELATED [NIST_Chemistry_WebBook] synonym: "bis(beta-hydroxyethyl) ether" RELATED [NIST_Chemistry_WebBook] synonym: "DI(HYDROXYETHYL)ETHER" RELATED [PDBeChem] synonym: "Diethylene glycol" EXACT [KEGG_COMPOUND] synonym: "Diethylenglykol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:969209 {source="Beilstein"} xref: CAS:111-46-6 {source="NIST Chemistry WebBook"} xref: CAS:111-46-6 {source="ChemIDplus"} xref: CAS:111-46-6 {source="KEGG COMPOUND"} xref: Gmelin:2399 {source="Gmelin"} xref: KEGG:C14689 xref: PDBeChem:PEG is_a: CHEBI:46789 ! hydroxyether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTHSVFCYNBDYFN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.12040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCOCCO" xsd:string [Term] id: CHEBI:46845 name: N-alkylpiperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-alkylpiperazines" RELATED [ChEBI] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:50996 ! tertiary amino compound [Term] id: CHEBI:46848 name: N-arylpiperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-arylpiperazines" RELATED [ChEBI] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:50996 ! tertiary amino compound [Term] id: CHEBI:46850 name: organoammonium salt namespace: chebi_ontology subset: 3_STAR synonym: "organoammonium salts" RELATED [ChEBI] is_a: CHEBI:35276 ! ammonium compound [Term] id: CHEBI:46851 name: N-(2-hydroxyethyl)piperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-(2-hydroxyethyl)piperazines" RELATED [ChEBI] is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46867 name: indolyl carboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "indolyl carboxylic acids" RELATED [ChEBI] is_a: CHEBI:24828 ! indoles is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:46883 name: carboxy group namespace: chebi_ontology alt_id: CHEBI:23025 alt_id: CHEBI:41420 subset: 3_STAR synonym: "-C(O)OH" RELATED [IUPAC] synonym: "-CO2H" RELATED [ChEBI] synonym: "-COOH" RELATED [IUPAC] synonym: "carboxy" EXACT IUPAC_NAME [IUPAC] synonym: "CARBOXY GROUP" EXACT [PDBeChem] synonym: "carboxyl group" RELATED [ChEBI] xref: PDBeChem:FMT is_a: CHEBI:33249 ! organyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.01744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(=O)O" xsd:string [Term] id: CHEBI:46895 name: lipopeptide namespace: chebi_ontology def: "A compound consisting of a peptide with attached lipid." [] subset: 3_STAR synonym: "lipopeptides" RELATED [ChEBI] synonym: "LP" RELATED [ChEBI] xref: PMID:19889045 {source="Europe PMC"} xref: PMID:20545290 {source="Europe PMC"} xref: PMID:23131643 {source="Europe PMC"} xref: PMID:23318669 {source="Europe PMC"} xref: Wikipedia:Lipopeptide is_a: CHEBI:16670 ! peptide is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:46904 name: oxalate(1-) namespace: chebi_ontology def: "A dicarboxylic acid monoanion that is the conjugate base of oxalic acid." [] subset: 3_STAR synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC] synonym: "Hox" RELATED [IUPAC] synonym: "hydrogen ethanedioate" RELATED [IUPAC] synonym: "hydrogen oxalate" RELATED [ChEBI] xref: Beilstein:3601755 {source="Beilstein"} xref: Gmelin:49515 {source="Gmelin"} is_a: CHEBI:132952 ! oxalate is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:30623 ! oxalate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HO4" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MUBZPKHOEPUJKR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.02694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.98803" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C([O-])=O" xsd:string [Term] id: CHEBI:46905 name: (R)-pantothenic acid namespace: chebi_ontology alt_id: CHEBI:18701 alt_id: CHEBI:44679 def: "A pantothenic acid having R-configuration." [] subset: 3_STAR synonym: "(+)-Pantothenic acid" RELATED [HMDB] synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" RELATED [ChemIDplus] synonym: "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "chick antidermatitis factor" RELATED [ChemIDplus] synonym: "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine" RELATED [ChemIDplus] synonym: "D-(+)-pantothenic acid" RELATED [ChEBI] synonym: "D-pantothenic acid" RELATED [ChemIDplus] synonym: "N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine" RELATED [PDBeChem] synonym: "Pantothenic acid" RELATED [KEGG_COMPOUND] synonym: "PANTOTHENOIC ACID" RELATED [PDBeChem] synonym: "vitamin B5" RELATED [ChemIDplus] xref: Beilstein:1727064 {source="ChemIDplus"} xref: CAS:79-83-4 {source="ChemIDplus"} xref: CAS:79-83-4 {source="NIST Chemistry WebBook"} xref: Drug_Central:2055 {source="DrugCentral"} xref: DrugBank:DB01783 xref: FooDB:FDB008322 xref: HMDB:HMDB0000210 xref: KEGG:C00864 xref: KEGG:D07413 xref: KNApSAcK:C00001550 xref: MetaCyc:PANTOTHENATE xref: PDBeChem:PAU xref: PMID:12664639 {source="Europe PMC"} xref: PMID:13614445 {source="Europe PMC"} xref: PMID:14675432 {source="Europe PMC"} xref: PMID:15065769 {source="Europe PMC"} xref: PMID:15136582 {source="Europe PMC"} xref: PMID:15912738 {source="Europe PMC"} xref: PMID:16042590 {source="Europe PMC"} xref: PMID:17023940 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17913047 {source="Europe PMC"} xref: PMID:18186650 {source="Europe PMC"} xref: PMID:19307712 {source="Europe PMC"} xref: PMID:19959891 {source="Europe PMC"} xref: PMID:20451532 {source="Europe PMC"} xref: PMID:21904030 {source="Europe PMC"} xref: PMID:22052867 {source="Europe PMC"} xref: PMID:22468352 {source="Europe PMC"} xref: PMID:23727638 {source="Europe PMC"} xref: PMID:27555321 {source="Europe PMC"} xref: PMID:32416962 {source="Europe PMC"} xref: PMID:32979277 {source="Europe PMC"} xref: PMID:5352084 {source="Europe PMC"} xref: Reaxys:1727064 {source="Reaxys"} xref: Wikipedia:Pantothenic_Acid is_a: CHEBI:176840 ! vitamin B5 is_a: CHEBI:7916 ! pantothenic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:74530 ! antidote to curare poisoning relationship: has_role CHEBI:85234 ! human blood serum metabolite relationship: is_conjugate_acid_of CHEBI:29032 ! (R)-pantothenate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H17NO5" 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)/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHOKWGTUZJEAQD-ZETCQYMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "219.23502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "219.11067" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" xsd:string [Term] id: CHEBI:46916 name: vinyl acetate namespace: chebi_ontology subset: 3_STAR synonym: "1-acetoxyethylene" RELATED [ChemIDplus] synonym: "acetic acid ethenyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "acetic acid vinyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "acetoxyethene" RELATED [ChemIDplus] synonym: "Essigsaeurevinylester" RELATED [ChEBI] synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "ethenyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "vinyl acetate" EXACT [ChemIDplus] synonym: "vinyl ethanoate" RELATED [ChemIDplus] synonym: "Vinylacetat" RELATED [NIST_Chemistry_WebBook] synonym: "Vinylazetat" RELATED [ChEBI] xref: Beilstein:1209327 {source="Beilstein"} xref: Beilstein:4290704 {source="Beilstein"} xref: CAS:108-05-4 {source="KEGG COMPOUND"} xref: CAS:108-05-4 {source="ChemIDplus"} xref: CAS:108-05-4 {source="NIST Chemistry WebBook"} xref: KEGG:C19309 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 "C4H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTXRWKRVRITETP-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 "CC(=O)OC=C" xsd:string [Term] id: CHEBI:46920 name: N-methylpiperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-methylpiperazines" RELATED [ChEBI] is_a: CHEBI:46845 ! N-alkylpiperazine [Term] id: CHEBI:46923 name: dioxane is_a: CHEBI:36389 ! saturated organic heteromonocyclic parent is_a: CHEBI:46926 ! dioxanes [Term] id: CHEBI:46926 name: dioxanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46931 name: capsaicinoid namespace: chebi_ontology def: "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers." [] subset: 3_STAR synonym: "capsaicinoids" RELATED [ChEBI] is_a: CHEBI:29348 ! fatty amide relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:46932 name: dihydrocapsaicin namespace: chebi_ontology subset: 3_STAR synonym: "6,7-Dihydrocapsaicin" RELATED [ChemIDplus] synonym: "8-methyl-N-vanillylnonanamide" RELATED [ChemIDplus] synonym: "N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2815150 {source="Beilstein"} xref: CAS:19408-84-5 {source="ChemIDplus"} xref: CAS:19408-84-5 {source="KEGG COMPOUND"} xref: KEGG:C16952 xref: LINCS:LSM-37095 is_a: CHEBI:46931 ! capsaicinoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H29NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XJQPQKLURWNAAH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.42780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "307.21474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O" xsd:string [Term] id: CHEBI:46940 name: indanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:46942 name: oxanes namespace: chebi_ontology def: "Any organic heteromonocyclic compoundthat is oxane or its substituted derivatives." [] subset: 3_STAR synonym: "tetrahydropyrans" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46952 name: oxazinane namespace: chebi_ontology subset: 3_STAR synonym: "oxazinanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:46955 name: anthracenes namespace: chebi_ontology def: "Compounds containing an anthracene skeleton." [] subset: 3_STAR is_a: CHEBI:38032 ! carbotricyclic compound is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:46986 name: azepanes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:46997 name: L-ribose namespace: chebi_ontology def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in L-glyceraldehyde." [] subset: 3_STAR synonym: "L-Rib" RELATED [JCBN] synonym: "L-ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33942 ! ribose relationship: is_enantiomer_of CHEBI:16988 ! D-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 "150.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.05282" xsd:string [Term] id: CHEBI:46998 name: ribofuranose namespace: chebi_ontology def: "A cyclic ribose having a 5-membered tetrahydrofuran ring; the predominant (C3'-endo) form of the two cyclic structures (the other is the \"C2'-endo\" form, having a 6-membered ring) adopted by ribose in aqueous solution." [] subset: 3_STAR synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC] synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33942 ! ribose 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 "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:47013 name: D-ribofuranose namespace: chebi_ontology alt_id: CHEBI:4233 alt_id: CHEBI:46999 def: "A ribofuranose having D-configuration." [] subset: 3_STAR synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" RELATED [IUPAC] synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC] synonym: "D-Ribose" RELATED [KEGG_COMPOUND] synonym: "D-ribose" RELATED [UniProt] synonym: "ribose" RELATED [ChemIDplus] synonym: "WURCS=2.0/1,1,0/[a222h-1x_1-4]/1/" RELATED [GlyTouCan] xref: Beilstein:1904878 {source="Beilstein"} xref: CAS:50-69-1 {source="KEGG COMPOUND"} xref: CAS:613-83-2 {source="ChemIDplus"} xref: GlyGen:G31080DL xref: GlyTouCan:G31080DL xref: Gmelin:364108 {source="Gmelin"} xref: KEGG:C00121 xref: Patent:US2152662 xref: PMID:9506998 {source="Europe PMC"} xref: Reaxys:1904878 {source="Reaxys"} is_a: CHEBI:16988 ! D-ribose is_a: CHEBI:46998 ! ribofuranose 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/inchi "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HMFHBZSHGGEWLO-SOOFDHNKSA-N" 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 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:47017 name: tetrahydrofuranol namespace: chebi_ontology subset: 3_STAR synonym: "tetrahydrofuranols" RELATED [ChEBI] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47018 name: monohydroxytetrahydrofuran namespace: chebi_ontology subset: 3_STAR synonym: "monohydroxytetrahydrofurans" RELATED [ChEBI] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:47019 name: dihydroxytetrahydrofuran namespace: chebi_ontology subset: 3_STAR synonym: "dihydroxytetrahydrofurans" RELATED [ChEBI] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:47032 name: 1,4-dioxane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:46923 ! dioxane [Term] id: CHEBI:4705 name: double-stranded DNA namespace: chebi_ontology subset: 3_STAR synonym: "Double-stranded DNA" EXACT [KEGG_COMPOUND] synonym: "dsDNA" RELATED [UniProt] xref: KEGG:C00434 is_a: CHEBI:16991 ! deoxyribonucleic acid property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n" xsd:string [Term] id: CHEBI:47077 name: dibromomethane namespace: chebi_ontology def: "A member of the class of bromomethanes that is methane substituted by two bromo groups. It is produced by marine algae." [] subset: 3_STAR synonym: "CH2Br2" RELATED [NIST_Chemistry_WebBook] synonym: "Dibrommethan" RELATED [ChEBI] synonym: "DIBROMOMETHANE" EXACT [PDBeChem] synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC] synonym: "Methylenbromid" RELATED [ChEBI] synonym: "methylene bromide" RELATED [ChemIDplus] synonym: "methylene dibromide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:969143 {source="Beilstein"} xref: CAS:74-95-3 {source="ChemIDplus"} xref: CAS:74-95-3 {source="NIST Chemistry WebBook"} xref: Gmelin:25649 {source="Gmelin"} xref: PDBeChem:2BM xref: PMID:19941875 {source="Europe PMC"} xref: PMID:24622955 {source="Europe PMC"} xref: Reaxys:969143 {source="Reaxys"} xref: Wikipedia:Dibromomethane is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:39278 ! bromomethanes relationship: has_role CHEBI:76507 ! marine 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 "CH2Br2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2Br2/c2-1-3/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FJBFPHVGVWTDIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.83458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.85233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])(Br)Br" xsd:string [Term] id: CHEBI:47136 name: pentachlorobenzene namespace: chebi_ontology alt_id: CHEBI:36698 alt_id: CHEBI:47135 def: "A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention." [] subset: 3_STAR synonym: "1,2,3,4,5-PENTACHLOROBENZENE" RELATED [PDBeChem] synonym: "1,2,3,4,5-Pentachlorobenzene" RELATED [KEGG_COMPOUND] synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "PCB" RELATED [KEGG_COMPOUND] synonym: "Pentachlorbenzol" RELATED [ChEBI] synonym: "pentachlorobenzene" EXACT [ChemIDplus] synonym: "QCB" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1911550 {source="ChemIDplus"} xref: CAS:608-93-5 {source="NIST Chemistry WebBook"} xref: CAS:608-93-5 {source="KEGG COMPOUND"} xref: CAS:608-93-5 {source="ChemIDplus"} xref: Gmelin:51144 {source="Gmelin"} xref: KEGG:C18141 xref: PDBeChem:5CL xref: PMID:10696772 {source="Europe PMC"} xref: PMID:17935782 {source="Europe PMC"} xref: PMID:19298997 {source="Europe PMC"} xref: PMID:24365113 {source="Europe PMC"} xref: PMID:9806169 {source="Europe PMC"} xref: Reaxys:1911550 {source="Reaxys"} xref: Wikipedia:Pentachlorobenzene is_a: CHEBI:83390 ! pentachlorobenzenes 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 "C6HCl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CEOCDNVZRAIOQZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "250.33564" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "247.85209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:47217 name: arsane namespace: chebi_ontology alt_id: CHEBI:22636 alt_id: CHEBI:47215 subset: 3_STAR synonym: "[AsH3]" RELATED [IUPAC] synonym: "arsane" EXACT IUPAC_NAME [IUPAC] synonym: "arsenic trihydride" RELATED [NIST_Chemistry_WebBook] synonym: "arsenous hydride" RELATED [NIST_Chemistry_WebBook] synonym: "Arsenwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "arsine" RELATED [NIST_Chemistry_WebBook] synonym: "As" RELATED [KEGG_COMPOUND] synonym: "AsH3" RELATED [IUPAC] synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC] xref: CAS:7440-38-2 {source="KEGG COMPOUND"} xref: CAS:7784-42-1 {source="ChemIDplus"} xref: CAS:7784-42-1 {source="NIST Chemistry WebBook"} xref: Gmelin:599 {source="Gmelin"} xref: KEGG:C06269 xref: MolBase:1657 is_a: CHEBI:22637 ! arsine is_a: CHEBI:35823 ! arsanes is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:29755 ! arsanide relationship: is_conjugate_base_of CHEBI:30272 ! arsonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBFQJDQYXXHULB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.94542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.94507" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As]([H])[H]" xsd:string [Term] id: CHEBI:472552 name: 5-bromo-2'-deoxyuridine namespace: chebi_ontology alt_id: CHEBI:31310 alt_id: CHEBI:47713 def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-bromouracil as the nucleobase." [] subset: 3_STAR synonym: "5-Bdu" RELATED [ChemIDplus] synonym: "5-bromo-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC] synonym: "5-Bromodeoxyuridine" RELATED [ChemIDplus] synonym: "5-Bromodesoxyuridine" RELATED [ChemIDplus] synonym: "5-Bromouracil deoxyriboside" RELATED [ChemIDplus] synonym: "5-Bromouracil-2-deoxyriboside" RELATED [ChemIDplus] synonym: "BrdU" RELATED [ChEBI] synonym: "Bromodeoxyuridine" RELATED [ChemIDplus] synonym: "Bromouracil deoxyriboside" RELATED [ChemIDplus] synonym: "broxuridina" RELATED INN [ChemIDplus] synonym: "broxuridine" RELATED INN [ChemIDplus] synonym: "broxuridinum" RELATED INN [ChemIDplus] xref: Beilstein:4236087 {source="Beilstein"} xref: CAS:59-14-3 {source="ChemIDplus"} xref: Drug_Central:3042 {source="DrugCentral"} xref: PDBeChem:U33 xref: PMID:17325220 {source="ChEMBL"} xref: PMID:17341060 {source="ChEMBL"} xref: PMID:3950402 {source="Europe PMC"} xref: Wikipedia:Bromodeoxyuridine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11BrN2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WOVKYSAHUYNSMH-RRKCRQDMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.09800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "305.98513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:47266 name: hydrogen bromide namespace: chebi_ontology alt_id: CHEBI:29134 alt_id: CHEBI:31673 def: "A diatomic molecule containing covalently bonded hydrogen and bromine atoms." [] subset: 3_STAR synonym: "[HBr]" RELATED [IUPAC] synonym: "bromane" EXACT IUPAC_NAME [IUPAC] synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "bromure d'hydrogene" RELATED [ChEBI] synonym: "Bromwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "HBr" RELATED [KEGG_COMPOUND] synonym: "Hydrobromic acid" RELATED [KEGG_COMPOUND] synonym: "hydrogen bromide" EXACT [NIST_Chemistry_WebBook] synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenbromid" RELATED [ChEBI] xref: CAS:10035-10-6 {source="ChemIDplus"} xref: CAS:10035-10-6 {source="NIST Chemistry WebBook"} xref: CAS:10035-10-6 {source="KEGG COMPOUND"} xref: Gmelin:620 {source="Gmelin"} xref: KEGG:C13645 is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:15858 ! bromide relationship: is_conjugate_base_of CHEBI:50316 ! bromonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HBr" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CPELXLSAUQHCOX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.91194" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.92616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Br[H]" xsd:string [Term] id: CHEBI:47319 name: chlorimuron-ethyl namespace: chebi_ontology alt_id: CHEBI:3617 def: "An ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops." [] subset: 3_STAR synonym: "Chlorimuron ethyl" RELATED [KEGG_COMPOUND] synonym: "chlorimuron ethyl ester" RELATED [ChemIDplus] synonym: "ethyl 2-(4-chloro-6-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoate" RELATED [Alan_Wood's_Pesticides] synonym: "ethyl 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoate" RELATED [Alan_Wood's_Pesticides] synonym: "ethyl 2-{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND500629567 {source="Europe PMC"} xref: AGR:IND500707520 {source="Europe PMC"} xref: CAS:90982-32-4 {source="KEGG COMPOUND"} xref: CAS:90982-32-4 {source="Alan Wood's Pesticides"} xref: CAS:90982-32-4 {source="ChemIDplus"} xref: KEGG:C10943 xref: PDBeChem:CIE xref: Pesticides:derivatives/chlorimuron-ethyl {source="Alan Wood's Pesticides"} xref: PMID:20574870 {source="Europe PMC"} xref: PMID:21361029 {source="Europe PMC"} xref: PMID:21851837 {source="Europe PMC"} xref: PMID:22967225 {source="Europe PMC"} xref: PMID:23137550 {source="Europe PMC"} xref: PMID:23189702 {source="Europe PMC"} xref: PMID:23542325 {source="Europe PMC"} xref: PMID:23792929 {source="Europe PMC"} xref: PMID:24264144 {source="Europe PMC"} xref: PMID:24794985 {source="Europe PMC"} xref: PMID:25028319 {source="Europe PMC"} xref: PMID:25661176 {source="Europe PMC"} xref: PMID:25689050 {source="Europe PMC"} xref: PMID:26363318 {source="Europe PMC"} xref: PMID:26810662 {source="Europe PMC"} xref: PMID:28208114 {source="Europe PMC"} xref: PMID:29268112 {source="Europe PMC"} xref: PMID:29500939 {source="Europe PMC"} xref: PMID:29614448 {source="Europe PMC"} xref: PMID:29621247 {source="Europe PMC"} xref: PMID:29672047 {source="Europe PMC"} xref: PPDB:1145 xref: Reaxys:7448363 {source="Reaxys"} is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:38656 ! organochlorine pesticide is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:48471 ! sulfamoylbenzoate is_a: CHEBI:76983 ! N-sulfonylurea relationship: has_functional_parent CHEBI:81953 ! chlorimuron relationship: has_role CHEBI:136646 ! proherbicide relationship: has_role CHEBI:22180 ! EC 2.2.1.6 (acetolactate synthase) inhibitor relationship: has_role CHEBI:33286 ! agrochemical relationship: is_conjugate_acid_of CHEBI:188144 ! chlorimuron-ethyl(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H15ClN4O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSWAMPCUPHPTTC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.822" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.04008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl" xsd:string [Term] id: CHEBI:4735 name: ethylenediaminetetraacetic acid namespace: chebi_ontology alt_id: CHEBI:42189 subset: 3_STAR synonym: "(ethane-1,2-diyldinitrilo)tetraacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(ethylenedinitrilo)tetraacetic acid" RELATED [ChEBI] synonym: "2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid" RELATED [ChEBI] synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid" RELATED [PDBeChem] synonym: "2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid" RELATED [ChEBI] synonym: "acide edetique" RELATED INN [WHO_MedNet] synonym: "acido edetico" RELATED INN [WHO_MedNet] synonym: "acidum edeticum" RELATED INN [WHO_MedNet] synonym: "edathamil" RELATED [ChEBI] synonym: "edetic acid" RELATED INN [WHO_MedNet] synonym: "EDTA" RELATED [KEGG_COMPOUND] synonym: "EDTA (chelating agent)" RELATED [ChEBI] synonym: "ethylene-N,N'-biscarboxymethyl-N,N'-diglycine" RELATED [ChEBI] synonym: "ethylenediamine-N,N,N',N'-tetraacetic acid" RELATED [ChEBI] synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC] synonym: "ethylenedinitrilotetraacetic acid" RELATED [ChEBI] synonym: "H4edta" RELATED [IUPAC] synonym: "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)" RELATED [NIST_Chemistry_WebBook] synonym: "N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]" RELATED [ChEBI] synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" RELATED [PDBeChem] xref: CAS:60-00-4 {source="ChemIDplus"} xref: CAS:60-00-4 {source="NIST Chemistry WebBook"} xref: Chemspider:5826 xref: Drug_Central:987 {source="DrugCentral"} xref: DrugBank:DB00974 xref: HMDB:HMDB0015109 xref: KEGG:C00284 xref: KEGG:D00052 xref: KNApSAcK:C00062378 xref: PDBeChem:EDT xref: PMID:33351441 {source="Europe PMC"} xref: PMID:34135967 {source="Europe PMC"} xref: PMID:34152137 {source="Europe PMC"} xref: PMID:34277313 {source="Europe PMC"} xref: PMID:34370848 {source="Europe PMC"} xref: PMID:34481414 {source="Europe PMC"} xref: PMID:35006635 {source="Europe PMC"} xref: PMID:35305029 {source="Europe PMC"} xref: PMID:35343279 {source="Europe PMC"} xref: PMID:35859250 {source="Europe PMC"} xref: PMID:35936934 {source="Europe PMC"} xref: PMID:35964552 {source="Europe PMC"} xref: PMID:36187868 {source="Europe PMC"} xref: PMID:36200920 {source="Europe PMC"} xref: PMID:36229181 {source="Europe PMC"} xref: PMID:36265367 {source="Europe PMC"} xref: PMID:36297869 {source="Europe PMC"} xref: PMID:36314569 {source="Europe PMC"} xref: PMID:36348502 {source="Europe PMC"} xref: PMID:36540522 {source="Europe PMC"} xref: PMID:36566396 {source="Europe PMC"} xref: PMID:36597320 {source="Europe PMC"} xref: PPDB:1337 xref: Reaxys:1716295 {source="Reaxys"} xref: Wikipedia:Ethylenediaminetetraacetic_acid is_a: CHEBI:31577 ! ethylenediamine derivative is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:60892 ! polyamino carboxylic acid relationship: has_role CHEBI:166831 ! copper chelator relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:50249 ! anticoagulant relationship: is_conjugate_acid_of CHEBI:64755 ! EDTA(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCXVZYZYPLLWCC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "292.244" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "292.09067" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" xsd:string [Term] id: CHEBI:4738 name: EPTC namespace: chebi_ontology subset: 2_STAR synonym: "EPTC" EXACT [KEGG_COMPOUND] synonym: "S-Ethyl dipropylthiocarbamate" RELATED [KEGG_COMPOUND] xref: CAS:759-94-4 {source="KEGG COMPOUND"} xref: KEGG:C11081 xref: PPDB:268 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 "C9H19NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GUVLYNGULCJVDO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "189.320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "189.11874" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCN(CCC)C(=O)SCC" xsd:string [Term] id: CHEBI:47381 name: diclofenac namespace: chebi_ontology alt_id: CHEBI:4507 alt_id: CHEBI:47380 def: "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position." [] subset: 3_STAR synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid" RELATED [ChemIDplus] synonym: "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[2-(2,6-dichloroanilino)phenyl]acetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Diclofenac" EXACT [KEGG_COMPOUND] synonym: "diclofenac" RELATED INN [ChemIDplus] synonym: "diclofenac acid" RELATED [ChemIDplus] synonym: "diclofenaco" RELATED INN [ChemIDplus] synonym: "diclofenacum" RELATED INN [ChemIDplus] synonym: "diclofenamic acid" RELATED [DrugCentral] synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2146636 {source="Beilstein"} xref: CAS:15307-86-5 {source="NIST Chemistry WebBook"} xref: CAS:15307-86-5 {source="ChemIDplus"} xref: CAS:15307-86-5 {source="KEGG COMPOUND"} xref: Drug_Central:865 {source="DrugCentral"} xref: DrugBank:DB00586 xref: HMDB:HMDB0014724 xref: KEGG:C01690 xref: KEGG:D07816 xref: LINCS:LSM-2160 xref: Patent:NL6604752 xref: Patent:US3558690 xref: PDBeChem:DIF xref: PMID:11322639 {source="Europe PMC"} xref: PMID:1502708 {source="Europe PMC"} xref: PMID:23777257 {source="Europe PMC"} xref: PMID:27967303 {source="Europe PMC"} xref: PMID:7838674 {source="Europe PMC"} xref: Reaxys:2146636 {source="Reaxys"} xref: VSDB:1933 xref: Wikipedia:Diclofenac is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33709 ! amino acid is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:50995 ! secondary amino compound relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: has_functional_parent CHEBI:4640 ! diphenylamine 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:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:48311 ! diclofenac(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H11Cl2NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCOPUUMXTXDBNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "295.01668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl" xsd:string [Term] id: CHEBI:47426 name: furosemide namespace: chebi_ontology alt_id: CHEBI:47425 alt_id: CHEBI:5198 def: "A chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure." [] subset: 3_STAR synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" RELATED [ChemIDplus] synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" RELATED [ChemIDplus] synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" RELATED [ChemIDplus] synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" RELATED [ChemIDplus] synonym: "Frusemide" RELATED [KEGG_DRUG] synonym: "Furosemide" EXACT [KEGG_DRUG] synonym: "Lasix (TN)" RELATED [KEGG_DRUG] xref: CAS:54-31-9 {source="ChemIDplus"} xref: CAS:54-31-9 {source="KEGG DRUG"} xref: Drug_Central:1258 {source="DrugCentral"} xref: DrugBank:DB00695 xref: HMDB:HMDB0001933 xref: KEGG:D00331 xref: LINCS:LSM-5847 xref: PMID:15286542 {source="Europe PMC"} xref: PMID:18701232 {source="Europe PMC"} xref: Reaxys:1399731 {source="Reaxys"} xref: VSDB:1770 xref: Wikipedia:Furosemide is_a: CHEBI:23134 ! chlorobenzoic acid is_a: CHEBI:24129 ! furans is_a: CHEBI:35358 ! sulfonamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:77608 ! loop diuretic 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 "C12H11ClN2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZZUFCTLCJUWOSV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.74400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.00772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" xsd:string [Term] id: CHEBI:474859 name: maleic anhydride namespace: chebi_ontology def: "A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid." [] subset: 3_STAR synonym: "2,5-Furandione" RELATED [ChemIDplus] synonym: "cis-Butenedioic anhydride" RELATED [NIST_Chemistry_WebBook] synonym: "Dihydro-2,5-dioxofuran" RELATED [ChemIDplus] synonym: "furan-2,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "MA" RELATED [ChEBI] synonym: "Maleic acid anhydride" RELATED [ChemIDplus] synonym: "Toxilic anhydride" RELATED [ChemIDplus] xref: Beilstein:106909 {source="Beilstein"} xref: CAS:108-31-6 {source="NIST Chemistry WebBook"} xref: CAS:108-31-6 {source="ChemIDplus"} xref: Gmelin:2728 {source="Gmelin"} xref: PMID:1789402 {source="Europe PMC"} xref: PMID:24315947 {source="Europe PMC"} xref: PMID:26073302 {source="Europe PMC"} xref: PMID:26328347 {source="Europe PMC"} xref: PMID:26639665 {source="Europe PMC"} xref: PMID:26961914 {source="Europe PMC"} xref: PMID:3711550 {source="Europe PMC"} xref: Reaxys:106909 {source="Reaxys"} xref: Wikipedia:Maleic_anhydride is_a: CHEBI:24129 ! furans is_a: CHEBI:36609 ! cyclic dicarboxylic anhydride 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 "C4H2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPYJFEHAWHCUMM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.05690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1OC(=O)C=C1" xsd:string [Term] id: CHEBI:47499 name: imipramine namespace: chebi_ontology alt_id: CHEBI:47498 alt_id: CHEBI:5881 def: "A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom." [] subset: 3_STAR synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" RELATED [NIST_Chemistry_WebBook] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" RELATED [PDBeChem] synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" RELATED [NIST_Chemistry_WebBook] synonym: "Antideprin" RELATED BRAND_NAME [DrugBank] synonym: "Imipramin" RELATED [ChEBI] synonym: "Imipramine" EXACT [KEGG_COMPOUND] synonym: "imipramine" RELATED INN [ChemIDplus] synonym: "imipraminum" RELATED INN [ChemIDplus] synonym: "imizine" RELATED [NIST_Chemistry_WebBook] synonym: "Irmin" RELATED BRAND_NAME [ChemIDplus] synonym: "Melipramine" RELATED BRAND_NAME [ChemIDplus] synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:256892 {source="Beilstein"} xref: CAS:50-49-7 {source="ChemIDplus"} xref: CAS:50-49-7 {source="NIST Chemistry WebBook"} xref: CAS:50-49-7 {source="KEGG COMPOUND"} xref: Drug_Central:1427 {source="DrugCentral"} xref: DrugBank:DB00458 xref: Gmelin:1572523 {source="Gmelin"} xref: HMDB:HMDB0001848 xref: KEGG:C07049 xref: KEGG:D08070 xref: LINCS:LSM-2852 xref: Patent:US2554736 xref: PDBeChem:IXX xref: PMID:20825390 {source="Europe PMC"} xref: Reaxys:256892 {source="Reaxys"} xref: Wikipedia:Imipramine is_a: CHEBI:47804 ! dibenzoazepine relationship: has_parent_hydride CHEBI:47802 ! 5H-dibenzo[b,f]azepine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H24N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BCGWQEUPMDMJNV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "280.40734" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.19395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)CCCN1c2ccccc2CCc2ccccc12" xsd:string [Term] id: CHEBI:47553 name: 2-chloroethyl group namespace: chebi_ontology subset: 3_STAR synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC] synonym: "CHLOROETHYL GROUP" RELATED [PDBeChem] is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:47554 ! chloroethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.50586" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.00015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(Cl)C*" xsd:string [Term] id: CHEBI:47554 name: chloroethane namespace: chebi_ontology alt_id: CHEBI:36019 def: "The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead." [] subset: 3_STAR synonym: "1-chloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "Aethylchlorid" RELATED [ChEBI] synonym: "aethylii chloridum" RELATED [ChEBI] synonym: "C2H5Cl" RELATED [IUPAC] synonym: "Chloraethan" RELATED [ChEBI] synonym: "chlorethyl" RELATED [ChemIDplus] synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "chloroethane" EXACT [UniProt] synonym: "EtCl" RELATED [IUPAC] synonym: "Ethyl chloride" RELATED [KEGG_COMPOUND] synonym: "ethyl chloride" RELATED [NIST_Chemistry_WebBook] synonym: "mono-chloroethane" RELATED [ChEBI] synonym: "monochlorethane" RELATED [NIST_Chemistry_WebBook] synonym: "monochloroethane" RELATED [ChemIDplus] synonym: "Muriatic ether" RELATED [ChemIDplus] xref: Beilstein:1730751 {source="Beilstein"} xref: CAS:75-00-3 {source="ChemIDplus"} xref: CAS:75-00-3 {source="NIST Chemistry WebBook"} xref: CAS:75-00-3 {source="KEGG COMPOUND"} xref: Drug_Central:3196 {source="DrugCentral"} xref: Gmelin:100545 {source="Gmelin"} xref: KEGG:C18248 xref: KEGG:D04088 xref: Patent:CN101844962 xref: Patent:US2396639 xref: PMID:19078818 {source="Europe PMC"} xref: PMID:19769833 {source="Europe PMC"} xref: PMID:19958731 {source="Europe PMC"} xref: PMID:21099198 {source="Europe PMC"} xref: PMID:21137521 {source="Europe PMC"} xref: PMID:8210013 {source="Europe PMC"} xref: Reaxys:1730751 {source="Reaxys"} xref: Wikipedia:Chloroethane is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:59683 ! antipruritic drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HRYZWHHZPQKTII-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "64.51380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "64.00798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCl" xsd:string [Term] id: CHEBI:47600 name: purvalanol A namespace: chebi_ontology alt_id: CHEBI:38935 alt_id: CHEBI:47599 subset: 3_STAR synonym: "(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine" RELATED [ChemIDplus] synonym: "Purv" RELATED [ChemIDplus] xref: Beilstein:8645511 {source="Beilstein"} xref: CAS:212844-53-6 {source="ChemIDplus"} xref: DrugBank:DB04751 xref: LINCS:LSM-3118 is_a: CHEBI:38934 ! purvalanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H25ClN6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMXCMJLOPOFPBT-HNNXBMFYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.89434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "388.17784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1" xsd:string [Term] id: CHEBI:47612 name: bezafibrate namespace: chebi_ontology alt_id: CHEBI:31284 alt_id: CHEBI:47611 def: "A monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia." [] subset: 3_STAR synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" RELATED [ChemIDplus] synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Befizal" RELATED BRAND_NAME [DrugBank] synonym: "bezafibrate" RELATED INN [ChemIDplus] synonym: "bezafibrato" RELATED INN [DrugBank] synonym: "bezafibratum" RELATED INN [DrugBank] synonym: "Bezalip" RELATED BRAND_NAME [DrugBank] synonym: "Bezatol SR (TN)" RELATED [KEGG_DRUG] synonym: "Cedur" RELATED [ChEBI] xref: CAS:41859-67-0 {source="ChemIDplus"} xref: CAS:41859-67-0 {source="KEGG DRUG"} xref: Chemspider:35728 xref: Drug_Central:362 {source="DrugCentral"} xref: DrugBank:DB01393 xref: HMDB:HMDB0015465 xref: KEGG:D01366 xref: LINCS:LSM-3015 xref: Patent:DE2149070 xref: Patent:US3781328 xref: PDBeChem:PEM xref: PMID:12122004 {source="Europe PMC"} xref: PMID:12782154 {source="Europe PMC"} xref: PMID:17379010 {source="Europe PMC"} xref: PMID:18787029 {source="Europe PMC"} xref: PMID:19131462 {source="Europe PMC"} xref: PMID:23603800 {source="Europe PMC"} xref: PMID:28931607 {source="Europe PMC"} xref: PMID:32107855 {source="Europe PMC"} xref: PMID:32509533 {source="Europe PMC"} xref: PMID:32721217 {source="Europe PMC"} xref: PMID:32798077 {source="Europe PMC"} xref: PMID:32976735 {source="Europe PMC"} xref: PMID:33205029 {source="Europe PMC"} xref: PMID:33549744 {source="Europe PMC"} xref: PMID:34447954 {source="Europe PMC"} xref: Reaxys:4267656 {source="Reaxys"} xref: Wikipedia:Bezafibrate is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35679 ! antilipemic drug 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 "C19H20ClNO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IIBYAHWJQTYFKB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "361.820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "361.10809" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O" xsd:string [Term] id: CHEBI:47622 name: acetate ester namespace: chebi_ontology alt_id: CHEBI:13244 alt_id: CHEBI:13799 alt_id: CHEBI:22189 alt_id: CHEBI:2406 def: "Any carboxylic ester where the carboxylic acid component is acetic acid." [] subset: 3_STAR synonym: "acetate" RELATED [ChEBI] synonym: "acetate esters" RELATED [ChEBI] synonym: "acetates" RELATED [ChEBI] synonym: "Acetic ester" RELATED [KEGG_COMPOUND] synonym: "Acetyl ester" RELATED [KEGG_COMPOUND] synonym: "acetyl esters" RELATED [ChEBI] synonym: "an acetyl ester" RELATED [UniProt] xref: KEGG:C01883 xref: Wikipedia:Acetate#Esters is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:15366 ! acetic acid 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 "59.04400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)O[*]" xsd:string [Term] id: CHEBI:47696 name: 2,4,6-tribromophenol namespace: chebi_ontology alt_id: CHEBI:34234 def: "A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants." [] subset: 3_STAR synonym: "2,4,6-TBP" RELATED [ChEBI] synonym: "Bromol" RELATED [ChemIDplus] synonym: "Tribromophenol" RELATED [ChemIDplus] synonym: "Xeroform" RELATED [ChemIDplus] xref: CAS:118-79-6 {source="ChemIDplus"} xref: CAS:118-79-6 {source="NIST Chemistry WebBook"} xref: CAS:118-79-6 {source="KEGG COMPOUND"} xref: DrugBank:DB02417 xref: HMDB:HMDB0029642 xref: KEGG:C14454 xref: PDBeChem:TBP xref: PMID:16134480 {source="Europe PMC"} xref: PMID:18460800 {source="Europe PMC"} xref: PMID:19701836 {source="Europe PMC"} xref: PMID:19931292 {source="Europe PMC"} xref: PMID:24263137 {source="Europe PMC"} xref: Reaxys:776920 {source="Reaxys"} xref: Wikipedia:2\,4\,6-tribromophenol is_a: CHEBI:33624 ! bromophenol relationship: has_role CHEBI:24127 ! fungicide relationship: has_role CHEBI:76507 ! marine 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 "C6H3Br3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSWWXRFVMJHFBN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.798" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "327.77340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=C(C=C(C1)Br)Br)O)Br" xsd:string [Term] id: CHEBI:47704 name: ammonium salt namespace: chebi_ontology subset: 3_STAR synonym: "ammonium salt" EXACT [ChEBI] synonym: "ammonium salts" RELATED [ChEBI] synonym: "Ammoniumsalz" RELATED [ChEBI] synonym: "Ammoniumsalze" RELATED [ChEBI] is_a: CHEBI:35276 ! ammonium compound relationship: has_part CHEBI:28938 ! ammonium property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:47774 name: low-density lipoprotein cholesterol namespace: chebi_ontology def: "Cholesterol esters and free cholesterol which are contained in or bound to low-density lipoproteins (LDL)." [] subset: 3_STAR synonym: "beta-lipoprotein cholesterol" RELATED [ChEBI] synonym: "LDL cholesterol" RELATED [ChEBI] synonym: "LDL-C" RELATED [ChEBI] is_a: CHEBI:50404 ! lipoprotein cholesterol [Term] id: CHEBI:47775 name: high-density lipoprotein cholesterol namespace: chebi_ontology def: "Cholesterol esters and free cholesterol which are contained in or bound to high-density lipoproteins (HDL)." [] subset: 3_STAR synonym: "alpha-lipoprotein cholesterol" RELATED [ChEBI] synonym: "HDL cholesterol" RELATED [ChEBI] synonym: "HDL-C" RELATED [ChEBI] is_a: CHEBI:50404 ! lipoprotein cholesterol [Term] id: CHEBI:47778 name: glyceride namespace: chebi_ontology alt_id: CHEBI:13730 alt_id: CHEBI:22230 def: "Any ester resulting from the condensation of one or more of the hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids." [] subset: 3_STAR synonym: "acylglycerols" RELATED [ChEBI] synonym: "glyceride" EXACT [ChEBI] synonym: "glycerides" EXACT IUPAC_NAME [IUPAC] synonym: "glycerides" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35741 ! glycerolipid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:47779 name: aminoglycoside namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycosides" RELATED [ChEBI] is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:47781 name: desipramine namespace: chebi_ontology alt_id: CHEBI:4448 alt_id: CHEBI:47393 def: "A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group." [] subset: 3_STAR synonym: "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE" RELATED [PDBeChem] synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" RELATED [ChemIDplus] synonym: "demethylimipramine" RELATED [ChemIDplus] synonym: "Desipramin" RELATED [ChemIDplus] synonym: "desipramina" RELATED INN [ChEBI] synonym: "Desipramine" EXACT [KEGG_COMPOUND] synonym: "desipramine" RELATED INN [ChEBI] synonym: "desipraminum" RELATED INN [ChEBI] synonym: "desmethylimipramine" RELATED [NIST_Chemistry_WebBook] synonym: "DMI" RELATED [ChemIDplus] synonym: "monodemethylimipramine" RELATED [ChemIDplus] synonym: "N-(3-methylaminopropyl)iminobibenzyl" RELATED [ChemIDplus] synonym: "norimipramine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1432747 {source="ChemIDplus"} xref: CAS:50-47-5 {source="ChemIDplus"} xref: CAS:50-47-5 {source="NIST Chemistry WebBook"} xref: CAS:50-47-5 {source="KEGG COMPOUND"} xref: Drug_Central:812 {source="DrugCentral"} xref: DrugBank:DB01151 xref: HMDB:HMDB0015282 xref: KEGG:C06943 xref: KEGG:D07791 xref: LINCS:LSM-3351 xref: PDBeChem:DSM xref: PMID:11041270 {source="Europe PMC"} xref: PMID:11287497 {source="Europe PMC"} xref: PMID:19328214 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: PMID:24399719 {source="Europe PMC"} xref: Reaxys:1432747 {source="Reaxys"} xref: Wikipedia:Desipramine is_a: CHEBI:47804 ! dibenzoazepine 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:37890 ! alpha-adrenergic antagonist relationship: has_role CHEBI:37955 ! H1-receptor antagonist relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) inhibitor relationship: has_role CHEBI:76811 ! EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor 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 "C18H22N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCYAFALTSJYZDH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.38076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.17830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNCCCN1c2ccccc2CCc2ccccc12" xsd:string [Term] id: CHEBI:47783 name: cyclopentafuran namespace: chebi_ontology subset: 3_STAR synonym: "cyclopentafurans" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:47787 name: 11-oxo steroid namespace: chebi_ontology alt_id: CHEBI:13773 alt_id: CHEBI:19127 alt_id: CHEBI:725 def: "Any oxo steroid that has an oxo substituent at position 11." [] subset: 3_STAR synonym: "11-oxo steroids" RELATED [ChEBI] synonym: "11-Oxosteroid" RELATED [KEGG_COMPOUND] synonym: "11-oxosteroids" RELATED [ChEBI] synonym: "an 11-oxosteroid" RELATED [UniProt] xref: KEGG:C01985 is_a: CHEBI:35789 ! oxo 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 "C12(CCCCC1CCC3C2C(CC4(C3CCC4*)C)=O)C" xsd:string [Term] id: CHEBI:47788 name: 3-oxo steroid namespace: chebi_ontology alt_id: CHEBI:13607 alt_id: CHEBI:1653 alt_id: CHEBI:20182 alt_id: CHEBI:71186 def: "Any oxo steroid where an oxo substituent is located at position 3." [] subset: 3_STAR synonym: "3-oxo steroids" RELATED [ChEBI] synonym: "3-Oxosteroid" RELATED [KEGG_COMPOUND] synonym: "3-oxosteroids" RELATED [ChEBI] synonym: "a 3-oxosteroid" RELATED [UniProt] xref: KEGG:C01876 xref: MetaCyc:3-Oxosteroids xref: PMID:9811880 {source="SUBMITTER"} is_a: CHEBI:35789 ! oxo steroid is_a: CHEBI:3992 ! cyclic ketone 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)CCC4C2(CCC(C4)=O)C" xsd:string [Term] id: CHEBI:47802 name: 5H-dibenzo[b,f]azepine namespace: chebi_ontology def: "A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings." [] subset: 3_STAR synonym: "2,2'-iminostilbene" RELATED [ChemIDplus] synonym: "2,3,6,7-dibenzazepine" RELATED [NIST_Chemistry_WebBook] synonym: "5H-Dibenz[b,f]azepin" RELATED [NIST_Chemistry_WebBook] synonym: "5H-dibenz[b,f]azepine" RELATED [NIST_Chemistry_WebBook] synonym: "5H-dibenzazepine" RELATED [ChEBI] synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC] synonym: "dibenz(b,f)azepine" RELATED [NIST_Chemistry_WebBook] synonym: "dibenzazepine" RELATED [ChEBI] synonym: "iminostilbene" RELATED [ChemIDplus] synonym: "o,o'-iminostilbene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1343358 {source="Beilstein"} xref: CAS:256-96-2 {source="NIST Chemistry WebBook"} xref: CAS:256-96-2 {source="ChemIDplus"} xref: Chemspider:8857 xref: PDBeChem:ONB xref: PMID:11767950 {source="Europe PMC"} xref: PMID:12052500 {source="Europe PMC"} xref: PMID:12061877 {source="Europe PMC"} xref: PMID:15837018 {source="Europe PMC"} xref: PMID:16203183 {source="Europe PMC"} xref: PMID:17236778 {source="Europe PMC"} xref: PMID:18779941 {source="Europe PMC"} xref: PMID:19486265 {source="Europe PMC"} xref: PMID:19774656 {source="Europe PMC"} xref: PMID:20922935 {source="Europe PMC"} xref: PMID:21087114 {source="Europe PMC"} xref: PMID:21441615 {source="Europe PMC"} xref: PMID:22322005 {source="Europe PMC"} xref: PMID:22751668 {source="Europe PMC"} xref: PMID:2322636 {source="Europe PMC"} xref: PMID:24358274 {source="Europe PMC"} xref: PMID:27175105 {source="Europe PMC"} xref: PMID:27389944 {source="Europe PMC"} xref: PMID:27807790 {source="Europe PMC"} xref: PMID:30660838 {source="Europe PMC"} xref: PMID:30754023 {source="Europe PMC"} xref: PMID:30823329 {source="Europe PMC"} xref: PMID:31718245 {source="Europe PMC"} xref: PMID:33381027 {source="Europe PMC"} xref: PMID:33842007 {source="Europe PMC"} xref: PMID:3680120 {source="Europe PMC"} xref: PMID:4146691 {source="Europe PMC"} xref: PMID:5982986 {source="Europe PMC"} xref: PMID:7587936 {source="Europe PMC"} xref: PMID:8385460 {source="Europe PMC"} xref: PMID:870507 {source="Europe PMC"} xref: Reaxys:1343358 {source="Reaxys"} xref: Wikipedia:Dibenzazepine is_a: CHEBI:36416 ! mancude organic heterotricyclic parent is_a: CHEBI:47804 ! dibenzoazepine relationship: has_role CHEBI:83399 ! marine xenobiotic metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H11N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LCGTWRLJTMHIQZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "193.249" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.08915" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2" xsd:string [Term] id: CHEBI:47804 name: dibenzoazepine namespace: chebi_ontology subset: 3_STAR synonym: "dibenzazepine" RELATED [ChEBI] synonym: "dibenzoazepine" EXACT [ChEBI] synonym: "dibenzoazepines" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:47835 name: levibuprofen namespace: chebi_ontology subset: 3_STAR synonym: "(-)-ibuprofen" RELATED [ChemIDplus] synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" RELATED [ChEBI] synonym: "(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus] xref: Beilstein:3590021 {source="Beilstein"} xref: Beilstein:3590023 {source="Beilstein"} xref: CAS:51146-57-7 {source="ChemIDplus"} is_a: CHEBI:5855 ! ibuprofen relationship: is_enantiomer_of CHEBI:43415 ! dexibuprofen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H18O2" 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)/t10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEFNNWSXXWATRW-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.28082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.13068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" xsd:string [Term] id: CHEBI:47856 name: citronellal namespace: chebi_ontology def: "A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma." [] subset: 3_STAR synonym: "2,3-dihydrocitral" RELATED [NIST_Chemistry_WebBook] synonym: "3,7-dimethyl-6-octen-1-al" RELATED [ChemIDplus] synonym: "3,7-dimethyl-6-octenal" RELATED [ChemIDplus] synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC] synonym: "beta-citronellal" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1209447 {source="Beilstein"} xref: Beilstein:1720789 {source="Beilstein"} xref: CAS:106-23-0 {source="KEGG COMPOUND"} xref: CAS:106-23-0 {source="NIST Chemistry WebBook"} xref: CAS:106-23-0 {source="ChemIDplus"} xref: Gmelin:1521962 {source="Gmelin"} xref: KEGG:C17384 xref: PMID:10771133 {source="Europe PMC"} xref: PMID:22382815 {source="Europe PMC"} xref: PMID:22559719 {source="Europe PMC"} xref: PMID:22972327 {source="Europe PMC"} xref: PMID:23047114 {source="Europe PMC"} xref: PMID:23064632 {source="Europe PMC"} xref: PMID:23065287 {source="Europe PMC"} xref: PMID:23071142 {source="Europe PMC"} xref: PMID:9540973 {source="Europe PMC"} xref: Wikipedia:Citronellal is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:25409 ! monoterpenoid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35718 ! antifungal agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "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/h5,8,10H,4,6-7H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NEHNMFOYXAPHSD-UHFFFAOYSA-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 "[H]C(=O)CC(C)CCC=C(C)C" xsd:string [Term] id: CHEBI:47857 name: ureas namespace: chebi_ontology alt_id: CHEBI:27220 alt_id: CHEBI:36947 subset: 3_STAR synonym: "urea derivatives" RELATED [ChEBI] is_a: CHEBI:33256 ! primary amide relationship: has_functional_parent CHEBI:16199 ! urea [Term] id: CHEBI:47867 name: indicator namespace: chebi_ontology def: "Anything used in a scientific experiment to indicate the presence of a substance or quality, change in a body, etc." [] subset: 3_STAR synonym: "Indikator" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:47868 name: photosensitizing agent namespace: chebi_ontology def: "A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells." [] subset: 3_STAR synonym: "photosensitising agent" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:47869 name: thioglycolate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "mercaptoacetic acid, ion(2-)" RELATED [ChemIDplus] synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903781 {source="Beilstein"} xref: CAS:16561-17-4 {source="ChemIDplus"} xref: Gmelin:324389 {source="Gmelin"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30066 ! thioglycolate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWERGRDVMFNCDR-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.10208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.97865" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C[S-]" xsd:string [Term] id: CHEBI:47875 name: tetrabromomethane namespace: chebi_ontology def: "A one-carbon compound substituted by 4 bromo groups." [] subset: 3_STAR synonym: "carbon bromide" RELATED [NIST_Chemistry_WebBook] synonym: "carbon tetrabromide" RELATED [ChemIDplus] synonym: "CBr4" RELATED [IUPAC] synonym: "Kohlenstofftetrabromid" RELATED [ChEBI] synonym: "methane tetrabromide" RELATED [NIST_Chemistry_WebBook] synonym: "tetrabromidocarbon" RELATED [IUPAC] synonym: "Tetrabromkohlenstoff" RELATED [ChEBI] synonym: "Tetrabrommethan" RELATED [ChEBI] synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1732799 {source="ChemIDplus"} xref: CAS:558-13-4 {source="ChemIDplus"} xref: CAS:558-13-4 {source="NIST Chemistry WebBook"} xref: Gmelin:26450 {source="Gmelin"} xref: PMID:24062826 {source="Europe PMC"} xref: PMID:24180643 {source="Europe PMC"} xref: PMID:24336817 {source="Europe PMC"} xref: Reaxys:1732799 {source="Reaxys"} xref: Wikipedia:Tetrabromomethane is_a: CHEBI:39278 ! bromomethanes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CBr4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CBr4/c2-1(3,4)5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HJUGFYREWKUQJT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "331.62670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "327.67335" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "BrC(Br)(Br)Br" xsd:string [Term] id: CHEBI:47880 name: steroid ester namespace: chebi_ontology alt_id: CHEBI:26762 subset: 3_STAR synonym: "steroid esters" RELATED [ChEBI] xref: KEGG:C15506 is_a: CHEBI:35341 ! steroid is_a: CHEBI:35701 ! ester [Term] id: CHEBI:47881 name: 3-oxo monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:13600 alt_id: CHEBI:1619 alt_id: CHEBI:35949 subset: 3_STAR synonym: "3-Keto acid" RELATED [KEGG_COMPOUND] synonym: "3-Oxo acid" RELATED [KEGG_COMPOUND] synonym: "3-oxo monocarboxylic acids" RELATED [ChEBI] synonym: "3-oxomonocarboxylic acid" RELATED [ChEBI] synonym: "3-oxomonocarboxylic acids" RELATED [ChEBI] xref: KEGG:C01656 is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:35973 ! 3-oxo monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2O3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.046" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.00039" xsd:string [Term] id: CHEBI:47882 name: cyclic polypyrrole namespace: chebi_ontology subset: 3_STAR synonym: "cyclic polypyrroles" RELATED [ChEBI] synonym: "macrocyclic polypyrroles" EXACT IUPAC_NAME [IUPAC] synonym: "polypyrrole macrocycles" RELATED [ChEBI] is_a: CHEBI:38077 ! polypyrrole [Term] id: CHEBI:47891 name: steroid acid namespace: chebi_ontology def: "Any steroid substituted by at least one carboxy group." [] subset: 3_STAR synonym: "steroid acids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid is_a: CHEBI:64709 ! organic acid relationship: is_conjugate_acid_of CHEBI:50160 ! steroid acid anion [Term] id: CHEBI:47898 name: 4'-epidoxorubicin namespace: chebi_ontology def: "An anthracycline that is the 4'-epi-isomer of doxorubicin." [] subset: 3_STAR synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "4'-Epiadriamycin" RELATED [ChemIDplus] synonym: "Epiadriamycin" RELATED [ChemIDplus] synonym: "epirubicin" RELATED INN [ChemIDplus] synonym: "epirubicina" RELATED [ChemIDplus] synonym: "epirubicine" RELATED [ChemIDplus] synonym: "epirubicinum" RELATED [ChemIDplus] synonym: "pidorubicina" RELATED [ChemIDplus] synonym: "pidorubicine" RELATED [ChemIDplus] synonym: "pidorubicinum" RELATED [ChemIDplus] xref: Beilstein:1445812 {source="Beilstein"} xref: CAS:56420-45-2 {source="ChemIDplus"} xref: CAS:56420-45-2 {source="KEGG COMPOUND"} xref: Drug_Central:1030 {source="DrugCentral"} xref: DrugBank:DB00445 xref: KEGG:C11230 xref: KEGG:D07901 xref: LINCS:LSM-2078 xref: Patent:DE2510866 xref: Patent:US4058519 xref: PDBeChem:DM6 xref: PMID:11432615 {source="Europe PMC"} xref: PMID:15821120 {source="Europe PMC"} xref: PMID:16005104 {source="Europe PMC"} xref: PMID:17604344 {source="Europe PMC"} xref: PMID:18838875 {source="Europe PMC"} xref: Reaxys:1445812 {source="Reaxys"} is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:25830 ! p-quinones is_a: CHEBI:35315 ! deoxy hexoside is_a: CHEBI:47779 ! aminoglycoside is_a: CHEBI:49322 ! anthracycline antibiotic is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_functional_parent CHEBI:28748 ! doxorubicin relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: is_conjugate_acid_of CHEBI:41983 ! 4'-epidoxorubicinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H29NO11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOJJSUZBOXZQNB-VTZDEGQISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "543.51930" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "543.17406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" xsd:string [Term] id: CHEBI:47901 name: alkanesulfonic acid namespace: chebi_ontology alt_id: CHEBI:13809 alt_id: CHEBI:33553 def: "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group." [] subset: 3_STAR synonym: "alkanesulfonic acids" RELATED [ChEBI] synonym: "alkylsulfonic acids" RELATED [ChEBI] is_a: CHEBI:33551 ! organosulfonic acid relationship: has_part CHEBI:22323 ! alkyl group [Term] id: CHEBI:47908 name: alkanethiol namespace: chebi_ontology alt_id: CHEBI:13812 alt_id: CHEBI:22328 alt_id: CHEBI:2585 def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." [] subset: 3_STAR synonym: "alkanethiols" RELATED [ChEBI] synonym: "Alkyl thiol" RELATED [KEGG_COMPOUND] synonym: "alkyl thiols" RELATED [ChEBI] synonym: "an alkyl thiol" RELATED [UniProt] xref: KEGG:C00812 is_a: CHEBI:29256 ! thiol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.97990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*S" xsd:string [Term] id: CHEBI:47909 name: 3-oxo-Delta(4) steroid namespace: chebi_ontology alt_id: CHEBI:13604 alt_id: CHEBI:1626 alt_id: CHEBI:20157 def: "A 3-oxo steroid conjugated to a C=C double bond at the alpha,beta position." [] subset: 3_STAR synonym: "3-oxo Delta(4)-steroid" RELATED [ChEBI] synonym: "3-oxo Delta(4)-steroids" RELATED [ChEBI] synonym: "3-oxo-Delta(4) steroids" RELATED [ChEBI] synonym: "3-Oxo-delta4-steroid" RELATED [KEGG_COMPOUND] synonym: "a 3-oxo-Delta(4)-steroid" RELATED [UniProt] xref: KEGG:C00619 xref: MetaCyc:3-Oxo-Delta-4-Steroids is_a: CHEBI:47788 ! 3-oxo steroid is_a: CHEBI:51689 ! enone relationship: has_part CHEBI:136849 ! 3-oxo-Delta(4)-steroid group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H27OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "271.418" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "271.20619" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC=4C2(CCC(C4)=O)C" xsd:string [Term] id: CHEBI:4791 name: endosulfan namespace: chebi_ontology def: "A cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10." [] subset: 3_STAR synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite" RELATED [ChemIDplus] synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" RELATED [ChemIDplus] synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" RELATED [IUPAC] synonym: "6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite" RELATED [ChemIDplus] synonym: "Benzoepin" RELATED [KEGG_COMPOUND] synonym: "Endosulfan" EXACT [KEGG_COMPOUND] xref: Beilstein:1262315 {source="Beilstein"} xref: CAS:115-29-7 {source="ChemIDplus"} xref: CAS:115-29-7 {source="NIST Chemistry WebBook"} xref: CAS:115-29-7 {source="KEGG COMPOUND"} xref: KEGG:C11090 xref: Patent:CN102601109 xref: Patent:CN103074276 xref: Patent:ZW5287 xref: PPDB:264 xref: Reaxys:1262315 {source="Reaxys"} xref: Wikipedia:Endosulfan is_a: CHEBI:23457 ! cyclodiene organochlorine insecticide is_a: CHEBI:39089 ! cyclic sulfite ester relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist 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 "C9H6Cl6O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RDYMFSUJUZBWLH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.92434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.81688" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" xsd:string [Term] id: CHEBI:47910 name: S-substituted L-cysteine namespace: chebi_ontology alt_id: CHEBI:13794 alt_id: CHEBI:8969 subset: 3_STAR synonym: "R-S-Cysteine" RELATED [KEGG_COMPOUND] synonym: "S-Substituted L-cysteine" EXACT [KEGG_COMPOUND] synonym: "S-substituted L-cysteines" RELATED [ChEBI] xref: KEGG:C05726 is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:83824 ! L-cysteine derivative relationship: is_tautomer_of CHEBI:58717 ! S-substituted L-cysteine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.15000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CS[*])C(O)=O" xsd:string [Term] id: CHEBI:47916 name: flavonoid namespace: chebi_ontology alt_id: CHEBI:13638 alt_id: CHEBI:24044 alt_id: CHEBI:5077 def: "Any member of the 'superclass' flavonoids whose skeleton is based on 1-benzopyran with an aryl substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "2-aryl-1-benzopyran" RELATED [] synonym: "2-aryl-1-benzopyrans" RELATED [] synonym: "Flavonoid" EXACT [] synonym: "flavonoids" RELATED [] xref: KEGG:C01579 xref: Wikipedia:Flavonoid is_a: CHEBI:72544 ! flavonoids 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:4792 name: enflurane namespace: chebi_ontology def: "An ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups." [] subset: 3_STAR synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" RELATED [ChEBI] synonym: "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane" EXACT IUPAC_NAME [IUPAC] synonym: "Alyrane" RELATED [NIST_Chemistry_WebBook] synonym: "Efrane" RELATED [ChemIDplus] synonym: "Enflurane" EXACT [KEGG_COMPOUND] synonym: "Ethrane" RELATED [ChemIDplus] synonym: "Methylflurether" RELATED [ChemIDplus] xref: Beilstein:1903921 {source="Beilstein"} xref: CAS:13838-16-9 {source="KEGG COMPOUND"} xref: CAS:13838-16-9 {source="ChemIDplus"} xref: CAS:13838-16-9 {source="NIST Chemistry WebBook"} xref: Drug_Central:1009 {source="DrugCentral"} xref: DrugBank:DB00228 xref: HMDB:HMDB0014373 xref: KEGG:C07516 xref: KEGG:D00543 xref: Patent:AU2014277860 xref: Patent:US5783199 xref: PMID:23934553 {source="Europe PMC"} xref: PMID:25386744 {source="Europe PMC"} xref: PMID:7457058 {source="Europe PMC"} xref: Reaxys:1903921 {source="Reaxys"} xref: Wikipedia:Enflurane is_a: CHEBI:25698 ! ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane relationship: has_role CHEBI:38867 ! anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2ClF5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPGQOUSTVILISH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.49210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.97143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)OC(F)(F)C(F)Cl" xsd:string [Term] id: CHEBI:47923 name: tripeptide namespace: chebi_ontology alt_id: CHEBI:27138 alt_id: CHEBI:9742 def: "Any oligopeptide that consists of three amino-acid residues connected by peptide linkages." [] subset: 3_STAR synonym: "Tripeptide" EXACT [KEGG_COMPOUND] synonym: "tripeptides" RELATED [ChEBI] xref: KEGG:C00316 xref: Wikipedia:Tripeptide is_a: CHEBI:25676 ! oligopeptide relationship: is_tautomer_of CHEBI:155837 ! tripeptide zwitterion 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)(NC(C(NC(C(=O)O)*)=O)*)C(N)*" xsd:string [Term] id: CHEBI:47956 name: thiocarboxamide namespace: chebi_ontology def: "Any primary amide having its amide oxygen replaced by sulfur." [] subset: 3_STAR synonym: "thioamide" RELATED [ChEBI] synonym: "thiocarboxamides" RELATED [ChEBI] synonym: "thionoamide" RELATED [ChEBI] is_a: CHEBI:33256 ! primary amide [Term] id: CHEBI:47958 name: nicotinic acetylcholine receptor agonist namespace: chebi_ontology alt_id: CHEBI:82738 def: "An agonist that selectively binds to and activates a nicotinic acetylcholine receptor." [] subset: 3_STAR synonym: "muscarinic agonists" RELATED [ChEBI] synonym: "nicotinic acetylcholine receptor agonists" RELATED [ChEBI] synonym: "nicotinic agonist" RELATED [ChEBI] synonym: "nicotinic agonists" RELATED [ChEBI] xref: Wikipedia:Nicotinic_acetylcholine_receptor is_a: CHEBI:38324 ! cholinergic agonist [Term] id: CHEBI:47985 name: enol ether namespace: chebi_ontology def: "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage." [] subset: 3_STAR synonym: "enol ether" EXACT [ChEBI] synonym: "enol ethers" RELATED [ChEBI] is_a: CHEBI:25698 ! ether 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 "C2OR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.02080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "39.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=C(\\[*])O[*]" xsd:string [Term] id: CHEBI:47989 name: enamine namespace: chebi_ontology def: "An amine RNR'R'' where R has a double bond adjacent to the amine nitrogen." [] subset: 3_STAR synonym: "enamines" RELATED [ChEBI] is_a: CHEBI:32952 ! amine 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 "C2NR5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "38.02810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=C(\\[*])N([*])[*]" xsd:string [Term] id: CHEBI:48001 name: protein synthesis inhibitor namespace: chebi_ontology def: "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein." [] subset: 3_STAR synonym: "protein synthesis antagonist" RELATED [ChEBI] synonym: "protein synthesis antagonists" RELATED [ChEBI] synonym: "protein synthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:48041 name: microcystin namespace: chebi_ontology def: "A family of cyclic heptapeptide hepatotoxins produced by a number of cyanobacteria, the most notable of which is Microcystis, from which the name of the family is derived. Microcystins consist of a heptapeptide macrocycle made up of five non-protein amino acids and two protein amino acids." [] subset: 3_STAR synonym: "microcystins" RELATED [ChEBI] xref: MetaCyc:Microcystins xref: Wikipedia:Microcystin is_a: CHEBI:24533 ! heterodetic cyclic peptide relationship: has_role CHEBI:50908 ! hepatotoxic agent relationship: has_role CHEBI:88048 ! cyanotoxin [Term] id: CHEBI:48080 name: brefeldin A namespace: chebi_ontology def: "A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity." [] subset: 3_STAR synonym: "(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "ascotoxin" RELATED [ChemIDplus] synonym: "Brefeldin A" EXACT [ChemIDplus] synonym: "cyanein" RELATED [ChemIDplus] synonym: "decumbin" RELATED [ChemIDplus] xref: Beilstein:25191 {source="Beilstein"} xref: Beilstein:5282047 {source="Beilstein"} xref: CAS:20350-15-6 {source="ChemIDplus"} is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_role CHEBI:76964 ! Penicillium metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H24O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KQNZDYYTLMIZCT-KQPMLPITSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "280.35936" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "280.16746" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2" xsd:string [Term] id: CHEBI:48081 name: bacteriocin namespace: chebi_ontology def: "Polypeptides synthesized by specific strains of bacteria that are lethal against other strains of the same or related species." [] subset: 3_STAR synonym: "bacteriocin" EXACT [ChEBI] synonym: "bacteriocins" RELATED [ChEBI] xref: CAS:11047-01-1 {source="ChemIDplus"} is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:48107 name: nitric acid namespace: chebi_ontology alt_id: CHEBI:25545 alt_id: CHEBI:7580 def: "A nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms." [] subset: 3_STAR synonym: "[NO2(OH)]" RELATED [IUPAC] synonym: "acide azotique" RELATED [ChEBI] synonym: "acide nitrique" RELATED [ChemIDplus] synonym: "azotic acid" RELATED [ChemIDplus] synonym: "HNO3" RELATED [IUPAC] synonym: "HONO2" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen nitrate" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "Nitric acid" EXACT [KEGG_COMPOUND] synonym: "Salpetersaeure" RELATED [ChemIDplus] synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7697-37-2 {source="ChemIDplus"} xref: CAS:7697-37-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1576 {source="Gmelin"} xref: KEGG:C00244 xref: KEGG:D02313 xref: MetaCyc:CPD-15028 xref: PMID:22285512 {source="Europe PMC"} xref: PMID:23402861 {source="Europe PMC"} xref: Reaxys:3587310 {source="Reaxys"} xref: Wikipedia:Nitric_acid is_a: CHEBI:33455 ! nitrogen oxoacid relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:48356 ! protic solvent relationship: is_conjugate_acid_of CHEBI:17632 ! nitrate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRYLNZFGIOXLOG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.01280" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.99564" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[N+]([O-])=O" xsd:string [Term] id: CHEBI:48109 name: nitrobenzenes namespace: chebi_ontology def: "A C-nitro compound with formula C6H(6-n)(NO2)n (n can be from 1 up to 6, but is usually 1, 2 or 3). A closed class." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:4811 name: epoxiconazole namespace: chebi_ontology def: "A racemate composed of equimolar amounts of (2S,3R)- and (2R,3S)-epoxiconazole. A broad-spectrum fungicide for control of diseases caused by Ascomycetes, Basidiomycetes and Deuteromycetes. Epoxiconazole is moderately toxic to birds, honeybees, earthworms and most aquatic organisms." [] subset: 3_STAR synonym: "(2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole" RELATED [Alan_Wood's_Pesticides] synonym: "rac-1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC] synonym: "rel-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole" RELATED [Alan_Wood's_Pesticides] xref: CAS:133855-98-8 {source="KEGG COMPOUND"} xref: CAS:133855-98-8 {source="ChemIDplus"} xref: KEGG:C11229 xref: Pesticides:epoxiconazole {source="Alan Wood's Pesticides"} xref: PMID:24274332 {source="Europe PMC"} xref: PMID:24364671 {source="Europe PMC"} xref: PMID:24550150 {source="Europe PMC"} xref: Reaxys:8150613 {source="Reaxys"} xref: Wikipedia:Epoxiconazole is_a: CHEBI:60911 ! racemate is_a: CHEBI:87067 ! conazole fungicide is_a: CHEBI:87100 ! triazole fungicide relationship: has_part CHEBI:83759 ! (2S,3R)-epoxiconazole relationship: has_part CHEBI:83761 ! (2R,3S)-epoxiconazole relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:77884 ! EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor relationship: has_role CHEBI:78298 ! environmental 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 "C17H13ClFN3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "329.75600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.07312" xsd:string [Term] id: CHEBI:48110 name: trinitrobenzene namespace: chebi_ontology subset: 3_STAR synonym: "trinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "Trinitrobenzol" RELATED [ChEBI] is_a: CHEBI:48109 ! nitrobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3N3O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.00218" xsd:string [Term] id: CHEBI:48113 name: 1,3,5-trinitrobenzene namespace: chebi_ontology def: "A trinitrobenzene in which each of the nitro groups is meta- to the other two." [] subset: 3_STAR synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,5-Trinitrobenzol" RELATED [ChEBI] synonym: "s-trinitrobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "sym-trinitrobenzene" RELATED [ChemIDplus] synonym: "TNB" RELATED [ChemIDplus] xref: Beilstein:1252144 {source="Beilstein"} xref: CAS:99-35-4 {source="ChemIDplus"} xref: CAS:99-35-4 {source="NIST Chemistry WebBook"} xref: Gmelin:27979 {source="Gmelin"} xref: Reaxys:1252144 {source="Reaxys"} xref: Wikipedia:1\,3\,5-Trinitrobenzene is_a: CHEBI:48110 ! trinitrobenzene relationship: has_role CHEBI:63490 ! explosive property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H3N3O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UATJOMSPNYCXIX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.10450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.00218" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:48117 name: 1-glycosylimidazole namespace: chebi_ontology subset: 3_STAR synonym: "1-glycosylimidazoles" RELATED [ChEBI] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:24780 ! imidazoles [Term] id: CHEBI:48120 name: anthracycline namespace: chebi_ontology def: "Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine." [] subset: 3_STAR synonym: "anthracycline" EXACT [ChEBI] synonym: "anthracyclines" RELATED [ChEBI] is_a: CHEBI:26188 ! polyketide relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_base_of CHEBI:64678 ! anthracycline cation [Term] id: CHEBI:48123 name: silicate ion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:37191 ! silicon oxoanion [Term] id: CHEBI:4814 name: eprosartan namespace: chebi_ontology def: "A member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure." [] subset: 3_STAR synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" RELATED [ChemIDplus] synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" RELATED [Patent] synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" RELATED [IUPHAR] synonym: "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Eprosartan" EXACT [KEGG_COMPOUND] synonym: "eprosartan" RELATED INN [ChemIDplus] xref: Beilstein:4338002 {source="Beilstein"} xref: CAS:133040-01-4 {source="ChemIDplus"} xref: CAS:133040-01-4 {source="KEGG COMPOUND"} xref: Drug_Central:1037 {source="DrugCentral"} xref: DrugBank:DB00876 xref: KEGG:C07467 xref: KEGG:D04040 xref: Patent:EP403159 xref: Patent:US5185351 xref: Reaxys:4338002 {source="Reaxys"} xref: Wikipedia:Eprosartan is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:35692 ! dicarboxylic acid relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:61016 ! angiotensin receptor antagonist 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 "C23H24N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OROAFUQRIXKEMV-LDADJPATSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "424.51300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "424.14568" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" xsd:string [Term] id: CHEBI:48154 name: sulfur oxide namespace: chebi_ontology subset: 3_STAR synonym: "oxides of sulfur" RELATED [ChEBI] synonym: "Schwefeloxide" RELATED [ChEBI] synonym: "sulfur oxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:26835 ! sulfur molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:48199 name: sulfamate ester is_a: CHEBI:35701 ! ester property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:48210 name: cyclopentafurofurochromene namespace: chebi_ontology subset: 3_STAR synonym: "cyclopentafurofurochromenes" RELATED [ChEBI] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:48218 name: antiseptic drug namespace: chebi_ontology def: "A substance used locally on humans and other animals to destroy harmful microorganisms or to inhibit their activity (cf. disinfectants, which destroy microorganisms found on non-living objects, and antibiotics, which can be transported through the lymphatic system to destroy bacteria within the body)." [] subset: 3_STAR synonym: "antiseptic" RELATED [ChEBI] synonym: "antiseptic agent" RELATED [ChEBI] synonym: "antiseptic agents" RELATED [ChEBI] synonym: "antiseptics" RELATED [ChEBI] synonym: "local antiinfective agents" RELATED [ChEBI] synonym: "local microbicides" RELATED [ChEBI] synonym: "topical antiinfective agents" RELATED [ChEBI] synonym: "topical microbicides" RELATED [ChEBI] xref: Wikipedia:Antiseptic is_a: CHEBI:35441 ! antiinfective agent [Term] id: CHEBI:48219 name: disinfectant namespace: chebi_ontology def: "An antimicrobial agent that is applied to non-living objects to destroy harmful microorganisms or to inhibit their activity." [] subset: 3_STAR synonym: "desinfectant" RELATED [ChEBI] synonym: "Desinfektionsmittel" RELATED [ChEBI] synonym: "disinfectants" RELATED [ChEBI] synonym: "disinfecting agent" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:48232 name: calcium oxides is_a: CHEBI:22985 ! calcium molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:48235 name: chromium oxide namespace: chebi_ontology subset: 3_STAR synonym: "chromium oxides" RELATED [ChEBI] synonym: "Chromoxide" RELATED [ChEBI] synonym: "oxides of chromium" RELATED [ChEBI] is_a: CHEBI:35403 ! chromium coordination entity [Term] id: CHEBI:48236 name: trichlorofluoromethane namespace: chebi_ontology def: "A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom." [] subset: 3_STAR synonym: "CFC-11" RELATED [ChemIDplus] synonym: "Eskimon 11" RELATED [ChemIDplus] synonym: "fluorochloroform" RELATED [ChemIDplus] synonym: "fluorotrichloromethane" RELATED [NIST_Chemistry_WebBook] synonym: "Freon 11" RELATED [ChemIDplus] synonym: "monofluorotrichloromethane" RELATED [NIST_Chemistry_WebBook] synonym: "R-11" RELATED [ChemIDplus] synonym: "Refrigerant 11" RELATED [ChemIDplus] synonym: "trichloro(fluoro)methane" EXACT IUPAC_NAME [IUPAC] synonym: "trichlorofluorocarbon" RELATED [ChemIDplus] synonym: "trichlorofluoromethane" EXACT [ChemIDplus] synonym: "trichloromonofluoromethane" RELATED [ChemIDplus] xref: Beilstein:1732469 {source="ChemIDplus"} xref: CAS:75-69-4 {source="ChemIDplus"} xref: CAS:75-69-4 {source="NIST Chemistry WebBook"} xref: PMID:1114326 {source="Europe PMC"} xref: PMID:24189105 {source="Europe PMC"} xref: PMID:5727092 {source="Europe PMC"} xref: PMID:8006631 {source="Europe PMC"} xref: Reaxys:1732469 {source="Reaxys"} xref: Wikipedia:Trichlorofluoromethane is_a: CHEBI:134024 ! chlorofluorocarbon is_a: CHEBI:39279 ! halomethane 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 "CCl3F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CCl3F/c2-1(3,4)5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYRMSUTZVYGINF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.36720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "135.90496" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:48242 name: dichromium trioxide namespace: chebi_ontology subset: 3_STAR synonym: "Chrom(III)-oxid" RELATED [ChEBI] synonym: "chromia" RELATED [ChemIDplus] synonym: "chromium sesquioxide" RELATED [ChemIDplus] synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "chromium(III) sesquioxide" RELATED [ChemIDplus] synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC] synonym: "green chromium oxide" RELATED [ChemIDplus] synonym: "green oxide of chromium" RELATED [ChemIDplus] xref: CAS:1308-38-9 {source="ChemIDplus"} xref: CAS:1308-38-9 {source="NIST Chemistry WebBook"} xref: Gmelin:11116 {source="Gmelin"} is_a: CHEBI:48235 ! chromium oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cr2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Cr.3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QDOXWKRWXJOMAK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.99040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.86576" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Cr]O[Cr]=O" xsd:string [Term] id: CHEBI:48277 name: triazolopyrazine namespace: chebi_ontology subset: 3_STAR synonym: "triazolopyrazines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48278 name: serotonergic drug namespace: chebi_ontology subset: 3_STAR synonym: "serotonergic agents" RELATED [ChEBI] synonym: "serotonergic drugs" RELATED [ChEBI] synonym: "serotonin drugs" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:48279 name: serotonergic antagonist namespace: chebi_ontology def: "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists." [] subset: 3_STAR synonym: "5-HT antagonists" RELATED [ChEBI] synonym: "5-hydroxytryptamine antagonists" RELATED [ChEBI] synonym: "antiserotonergic agents" RELATED [ChEBI] synonym: "serotonin antagonists" RELATED [ChEBI] synonym: "serotonin blockaders" RELATED [ChEBI] is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:48311 name: diclofenac(1-) namespace: chebi_ontology def: "The conjugate base of diclofenac." [] subset: 3_STAR synonym: "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3560933 {source="Beilstein"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:47381 ! diclofenac property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H10Cl2NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DCOPUUMXTXDBNB-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "295.14014" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "294.00941" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" xsd:string [Term] id: CHEBI:48318 name: fragrance namespace: chebi_ontology def: "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell." [] subset: 3_STAR synonym: "aroma" RELATED [ChEBI] synonym: "arome" RELATED [ChEBI] synonym: "essence" RELATED [ChEBI] synonym: "Parfuem" RELATED [ChEBI] synonym: "parfum" RELATED [ChEBI] synonym: "perfume" RELATED [ChEBI] synonym: "scent" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:48341 name: dimethoxymethane namespace: chebi_ontology def: "An acetal that is the dimethyl acetal derivative of formaldehyde." [] subset: 3_STAR synonym: "2,4-dioxapentane" RELATED [ChemIDplus] synonym: "anesthenyl" RELATED [ChemIDplus] synonym: "bis(methoxy)methane" RELATED [ChemIDplus] synonym: "bis(methyloxy)methane" RELATED [ChEBI] synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl formal" RELATED [ChemIDplus] synonym: "formal" RELATED [ChemIDplus] synonym: "formaldehyde dimethyl acetal" RELATED [ChemIDplus] synonym: "methoxymethyl methyl ether" RELATED [ChemIDplus] synonym: "methylal" RELATED [ChemIDplus] synonym: "methylene dimethyl ether" RELATED [ChemIDplus] synonym: "methylene glycol dimethylether" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1697025 {source="Beilstein"} xref: CAS:109-87-5 {source="ChemIDplus"} xref: CAS:109-87-5 {source="NIST Chemistry WebBook"} xref: Gmelin:100776 {source="Gmelin"} xref: Patent:US2663742 xref: Patent:US2691684 xref: PMID:21766121 {source="Europe PMC"} xref: PMID:24000449 {source="Europe PMC"} xref: PMID:24148961 {source="Europe PMC"} xref: Reaxys:1697025 {source="Reaxys"} xref: Wikipedia:Dimethoxymethane is_a: CHEBI:46786 ! diether is_a: CHEBI:59769 ! acetal relationship: has_functional_parent CHEBI:48397 ! methanediol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NKDDWNXOKDWJAK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.09442" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "76.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCOC" xsd:string [Term] id: CHEBI:48343 name: disulfide namespace: chebi_ontology def: "Compounds of structure RSSR'." [] subset: 3_STAR synonym: "disulfides" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:48347 name: triclocarban namespace: chebi_ontology def: "A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively." [] subset: 3_STAR synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" RELATED [NIST_Chemistry_WebBook] synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC] synonym: "3,4,4'-trichloro carbanilide" RELATED [NIST_Chemistry_WebBook] synonym: "3,4,4'-trichlorocarbanilide" RELATED [ChemIDplus] synonym: "3,4,4'-trichlorodiphenylurea" RELATED [ChemIDplus] synonym: "Cutisan" RELATED BRAND_NAME [ChemIDplus] synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "Nobacter" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Solubacter" RELATED BRAND_NAME [ChemIDplus] synonym: "TCC" RELATED [ChemIDplus] synonym: "triclocarban" RELATED INN [ChemIDplus] synonym: "triclocarbanum" RELATED INN [ChemIDplus] xref: Beilstein:2814890 {source="ChemIDplus"} xref: CAS:101-20-2 {source="ChemIDplus"} xref: CAS:101-20-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:3630 {source="DrugCentral"} xref: DrugBank:DB11155 xref: KEGG:D06223 xref: Patent:GB769273 xref: Patent:US2818390 xref: PMID:18048496 {source="Europe PMC"} xref: PMID:24461429 {source="Europe PMC"} xref: PMID:24464075 {source="Europe PMC"} xref: PMID:24562054 {source="Europe PMC"} xref: PMID:30033524 {source="Europe PMC"} xref: Reaxys:2814890 {source="Reaxys"} xref: Wikipedia:Triclocarban is_a: CHEBI:134043 ! phenylureas is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:41320 ! 1,3-diphenylurea relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant 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 "C13H9Cl3N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ICUTUKXCWQYESQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "315.58200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "313.97805" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" xsd:string [Term] id: CHEBI:48353 name: serine proteinase inhibitor namespace: chebi_ontology def: "An exogenous or endogenous compound which inhibits serine endopeptidases." [] subset: 3_STAR synonym: "serine proteinase inhibitors" RELATED [ChEBI] is_a: CHEBI:37670 ! protease inhibitor is_a: CHEBI:5924 ! EC 3.4.21.* (serine endopeptidase) inhibitor [Term] id: CHEBI:48354 name: polar solvent namespace: chebi_ontology def: "A solvent that is composed of polar molecules. Polar solvents can dissolve ionic compounds or ionisable covalent compounds." [] subset: 3_STAR synonym: "polar solvent" EXACT IUPAC_NAME [IUPAC] synonym: "polar solvents" RELATED [ChEBI] is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48355 name: non-polar solvent namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48356 name: protic solvent namespace: chebi_ontology def: "A polar solvent that is capable of acting as a hydron (proton) donor." [] subset: 3_STAR synonym: "protogenic solvent" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:39141 ! Bronsted acid is_a: CHEBI:48354 ! polar solvent [Term] id: CHEBI:48357 name: aprotic solvent namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:46787 ! solvent [Term] id: CHEBI:48358 name: polar aprotic solvent namespace: chebi_ontology def: "A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds." [] subset: 3_STAR synonym: "dipolar aprotic solvent" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:48354 ! polar solvent is_a: CHEBI:48357 ! aprotic solvent [Term] id: CHEBI:48359 name: protophilic solvent namespace: chebi_ontology def: "Solvent that is capable of acting as a hydron (proton) acceptor." [] subset: 1_STAR subset: 3_STAR synonym: "HBA solvent" RELATED [ChEBI] synonym: "hydrogen bond acceptor solvent" RELATED [ChEBI] synonym: "protophilic solvent" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:39142 ! Bronsted base is_a: CHEBI:48354 ! polar solvent [Term] id: CHEBI:48360 name: amphiprotic solvent namespace: chebi_ontology def: "Self-ionizing solvent possessing both characteristics of Bronsted acids and bases." [] subset: 1_STAR subset: 3_STAR synonym: "amphiprotic solvent" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:48356 ! protic solvent is_a: CHEBI:48359 ! protophilic solvent [Term] id: CHEBI:48376 name: carbamimidic acid namespace: chebi_ontology subset: 3_STAR synonym: "carbamimic acid" RELATED [ChemIDplus] synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC] synonym: "carbonamidimidic acid" RELATED [IUPAC] synonym: "H2N-C(=NH)-OH" RELATED [IUPAC] synonym: "H2N-C(OH)=NH" RELATED [IUPAC] synonym: "HO-C(=NH)-NH2" RELATED [IUPAC] synonym: "Isoharnstoff" RELATED [ChEBI] synonym: "isourea" RELATED [ChemIDplus] synonym: "pseudourea" RELATED [ChemIDplus] xref: Beilstein:773698 {source="Beilstein"} xref: CAS:4744-36-9 {source="ChemIDplus"} is_a: CHEBI:48379 ! isourea is_a: CHEBI:64708 ! one-carbon compound relationship: is_tautomer_of CHEBI:16199 ! urea 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(O)=N" xsd:string [Term] id: CHEBI:48377 name: imidic acid namespace: chebi_ontology def: "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH)." [] subset: 3_STAR synonym: "imidic acid" EXACT [ChEBI] synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC] synonym: "imidic acids" RELATED [ChEBI] synonym: "imino acids" RELATED [IUPAC] is_a: CHEBI:33241 ! oxoacid derivative is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:48378 name: carboximidic acid namespace: chebi_ontology subset: 3_STAR synonym: "carboximidic acid" EXACT [ChEBI] synonym: "carboximidic acids" EXACT IUPAC_NAME [IUPAC] synonym: "carboximidic acids" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:48377 ! imidic acid [Term] id: CHEBI:48379 name: isourea namespace: chebi_ontology def: "A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives." [] subset: 3_STAR synonym: "isoureas" EXACT IUPAC_NAME [IUPAC] synonym: "isoureas" RELATED [ChEBI] is_a: CHEBI:48378 ! carboximidic acid [Term] id: CHEBI:48397 name: methanediol namespace: chebi_ontology def: "The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups." [] subset: 3_STAR synonym: "dihydroxymethane" RELATED [ChEBI] synonym: "formaldehyde hydrate" RELATED [ChEBI] synonym: "Methandiol" RELATED [ChEBI] synonym: "methanediol" EXACT IUPAC_NAME [IUPAC] synonym: "Methylene glycol" RELATED [ChemIDplus] xref: Beilstein:1730798 {source="Beilstein"} xref: CAS:463-57-0 {source="ChemIDplus"} xref: CAS:463-57-0 {source="NIST Chemistry WebBook"} xref: Reaxys:1730798 {source="Reaxys"} xref: Wikipedia:Methanediol is_a: CHEBI:25222 ! methanediols is_a: CHEBI:63733 ! aldehyde hydrate 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 "CH4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O2/c2-1-3/h2-3H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKFGINPQOCXMAZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "48.04126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "48.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCO" xsd:string [Term] id: CHEBI:48407 name: antiparkinson drug namespace: chebi_ontology def: "A drug used in the treatment of Parkinson's disease." [] subset: 3_STAR synonym: "antiparkinson agent" RELATED [ChEBI] xref: Wikipedia:Antiparkinson is_a: CHEBI:66956 ! antidyskinesia agent [Term] id: CHEBI:48420 name: biphenylyltetrazole namespace: chebi_ontology def: "A member of the class of biphenyls that consists of a biphenyl ring system substituted by a tetrazole ring at an unspecified position." [] subset: 3_STAR synonym: "biphenylyltetrazoles" RELATED [ChEBI] is_a: CHEBI:22888 ! biphenyls is_a: CHEBI:35689 ! tetrazoles [Term] id: CHEBI:48422 name: angiogenesis inhibitor namespace: chebi_ontology alt_id: CHEBI:67170 def: "An agent and endogenous substances that antagonize or inhibit the development of new blood vessels." [] subset: 3_STAR synonym: "angiogenesis antagonist" RELATED [ChEBI] synonym: "angiostatic agents" RELATED [ChEBI] synonym: "anti-angiogenic agent" RELATED [ChEBI] xref: Wikipedia:Angiogenesis_inhibitor is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48425 name: topical anaesthetic namespace: chebi_ontology def: "A local anesthetic that is used to numb the surface of a body part." [] subset: 3_STAR synonym: "topical anaesthetics" RELATED [ChEBI] synonym: "topical anesthetic" RELATED [ChEBI] is_a: CHEBI:36333 ! local anaesthetic [Term] id: CHEBI:48430 name: 4-methyl-2-oxopentanoic acid namespace: chebi_ontology alt_id: CHEBI:1891 alt_id: CHEBI:41619 def: "A 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease." [] subset: 3_STAR synonym: "2-OXO-4-METHYLPENTANOIC ACID" RELATED [PDBeChem] synonym: "2-Oxoisocaproate" RELATED [KEGG_COMPOUND] synonym: "4-Methyl-2-oxopentanoate" RELATED [KEGG_COMPOUND] synonym: "4-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-methyl-2-oxovaleric acid" RELATED [ChemIDplus] synonym: "alpha-ketoisocaproic acid" RELATED [ChemIDplus] synonym: "Ketoleucine" RELATED [HMDB] xref: CAS:816-66-0 {source="KEGG COMPOUND"} xref: CAS:816-66-0 {source="ChemIDplus"} xref: DrugBank:DB03229 xref: HMDB:HMDB0000695 xref: KEGG:C00233 xref: KNApSAcK:C00019677 xref: MetaCyc:2K-4CH3-PENTANOATE xref: PDBeChem:COI xref: PMID:14636955 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:1701823 {source="Reaxys"} is_a: CHEBI:191197 ! branched-chain keto acid is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:17865 ! 4-methyl-2-oxopentanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BKAJNAXTPSGJCU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.14180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.06299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(=O)C(O)=O" xsd:string [Term] id: CHEBI:48431 name: formimidic acid namespace: chebi_ontology def: "A carboximidic acid that is formic acid in which the carbonyl oxygen is replaced by an imino group." [] subset: 3_STAR synonym: "imidoformic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1918433 {source="Beilstein"} xref: PMID:16331898 {source="Europe PMC"} xref: Reaxys:1918433 {source="Reaxys"} is_a: CHEBI:48378 ! carboximidic acid is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:30751 ! formic acid relationship: is_tautomer_of CHEBI:16397 ! formamide 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(O)=N" xsd:string [Term] id: CHEBI:48432 name: angiotensin II namespace: chebi_ontology subset: 3_STAR synonym: "1-8-angiotensin I" RELATED [ChemIDplus] synonym: "ang II" RELATED [IUPHAR] synonym: "angiotensina II" RELATED INN [ChemIDplus] synonym: "angiotensinum II" RELATED INN [ChemIDplus] xref: CAS:11128-99-7 {source="ChemIDplus"} is_a: CHEBI:48433 ! angiotensin relationship: has_role CHEBI:50514 ! vasoconstrictor agent [Term] id: CHEBI:48433 name: angiotensin namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25905 ! peptide hormone [Term] id: CHEBI:48436 name: thiophenecarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "thiophenecarboxylic acids" RELATED [ChEBI] is_a: CHEBI:26961 ! thiophenes is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:48437 name: cyclopentapyrimidine namespace: chebi_ontology subset: 3_STAR synonym: "cyclopentapyrimidines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48471 name: sulfamoylbenzoate namespace: chebi_ontology subset: 3_STAR synonym: "sulfamoylbenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:35358 ! sulfonamide [Term] id: CHEBI:48498 name: thiophenol namespace: chebi_ontology def: "A thiol in which the sulfanyl group is attached to a phenyl group." [] subset: 3_STAR synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC] synonym: "mercaptobenzene" RELATED [ChemIDplus] synonym: "phenyl mercaptan" RELATED [ChemIDplus] synonym: "Phenylthiol" RELATED [ChemIDplus] xref: Beilstein:506523 {source="Beilstein"} xref: CAS:108-98-5 {source="ChemIDplus"} xref: HMDB:HMDB0033746 xref: MetaCyc:CPD-8132 xref: PMID:23902004 {source="Europe PMC"} xref: PMID:23961762 {source="Europe PMC"} xref: Reaxys:506523 {source="Reaxys"} xref: Wikipedia:Thiophenol is_a: CHEBI:82711 ! aryl thiol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMVRSNDYEFQCLF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.178" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.01902" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C(=CC=CC1)S" xsd:string [Term] id: CHEBI:48535 name: aryloxypyrimidine namespace: chebi_ontology subset: 3_STAR synonym: "aryloxypyrimidines" RELATED [ChEBI] is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:48539 name: alpha-adrenergic drug namespace: chebi_ontology def: "Any drug that acts on an alpha-adrenergic receptor." [] subset: 3_STAR synonym: "alpha-adrenergic drugs" RELATED [ChEBI] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:48540 name: beta-adrenergic drug namespace: chebi_ontology def: "Any of the drugs that act on beta-adrenergic receptors." [] subset: 3_STAR synonym: "beta-adrenergic drugs" RELATED [ChEBI] is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:48544 name: methanesulfonates namespace: chebi_ontology def: "Esters or salts of methanesulfonic acid." [] subset: 3_STAR is_a: CHEBI:33261 ! organosulfur compound relationship: has_functional_parent CHEBI:27376 ! methanesulfonic acid [Term] id: CHEBI:48550 name: EC 1.1.1.21 (aldehyde reductase) 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 aldehyde reductase (EC 1.1.1.21)." [] subset: 3_STAR synonym: "aldehyde reductase (EC 1.1.1.21) inhibitor" RELATED [ChEBI] synonym: "aldehyde reductase (EC 1.1.1.21) inhibitors" RELATED [ChEBI] synonym: "aldehyde reductase inhibitor" RELATED [ChEBI] synonym: "aldehyde reductase inhibitors" RELATED [ChEBI] synonym: "alditol:NAD(P)(+) 1-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "alditol:NAD(P)(+) 1-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "alditol:NADP oxidoreductase inhibitor" RELATED [ChEBI] synonym: "alditol:NADP oxidoreductase inhibitors" RELATED [ChEBI] synonym: "alditol:NADP(+) 1-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "alditol:NADP(+) 1-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "aldose reductase inhibitor" RELATED [ChEBI] synonym: "aldose reductase inhibitors" RELATED [ChEBI] synonym: "ALR2 inhibitor" RELATED [ChEBI] synonym: "ALR2 inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.21 (aldehyde reductase) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.21 inhibitor" RELATED [ChEBI] synonym: "EC 1.1.1.21 inhibitors" RELATED [ChEBI] synonym: "NADPH-aldopentose reductase inhibitor" RELATED [ChEBI] synonym: "NADPH-aldopentose reductase inhibitors" RELATED [ChEBI] synonym: "NADPH-aldose reductase inhibitor" RELATED [ChEBI] synonym: "NADPH-aldose reductase inhibitors" RELATED [ChEBI] synonym: "polyol dehydrogenase (NADP(+)) inhibitor" RELATED [ChEBI] synonym: "polyol dehydrogenase (NADP(+)) 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:48551 name: guanidino group namespace: chebi_ontology alt_id: CHEBI:30091 alt_id: CHEBI:48091 subset: 3_STAR synonym: "-NH-C(=NH)-NH2" RELATED [ChEBI] synonym: "carbamimidamido" EXACT IUPAC_NAME [IUPAC] synonym: "carbamimidamido group" RELATED [ChEBI] synonym: "carbamimidoylamino" RELATED [IUPAC] synonym: "guanidino" RELATED [JCBN] synonym: "H2N-C(=NH)-NH-" RELATED [IUPAC] is_a: CHEBI:33456 ! organoheteryl group relationship: is_substituent_group_from CHEBI:42820 ! guanidine relationship: is_substituent_group_from CHEBI:616459 ! carbamimidoylazanium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.06268" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.04052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*NC(N)=N" xsd:string [Term] id: CHEBI:48560 name: dopaminergic agent namespace: chebi_ontology def: "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons." [] subset: 3_STAR synonym: "dopamine agent" RELATED [ChEBI] synonym: "dopamine agents" RELATED [ChEBI] synonym: "dopamine drug" RELATED [ChEBI] synonym: "dopamine drugs" RELATED [ChEBI] synonym: "dopaminergic agents" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:48561 name: dopaminergic antagonist namespace: chebi_ontology def: "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists." [] subset: 3_STAR synonym: "dopamine antagonist" RELATED [ChEBI] synonym: "dopamine blocker" RELATED [ChEBI] synonym: "dopamine receptor antagonist" RELATED [ChEBI] synonym: "dopaminergic antagonists" RELATED [ChEBI] is_a: CHEBI:48560 ! dopaminergic agent is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:48578 name: radical scavenger namespace: chebi_ontology def: "A role played by a substance that can react readily with, and thereby eliminate, radicals." [] subset: 3_STAR synonym: "free radical scavengers" RELATED [ChEBI] synonym: "free-radical scavenger" RELATED [ChEBI] is_a: CHEBI:22586 ! antioxidant [Term] id: CHEBI:48585 name: heteroarylpiperidine namespace: chebi_ontology subset: 3_STAR synonym: "heteroarylpiperidines" RELATED [ChEBI] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48589 name: piperidones namespace: chebi_ontology subset: 3_STAR synonym: "piperidone" RELATED [ChEBI] is_a: CHEBI:26151 ! piperidines is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:48590 name: hydroxypiperidine namespace: chebi_ontology subset: 3_STAR synonym: "hydroxypiperidines" RELATED [ChEBI] is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:48607 name: lithium chloride namespace: chebi_ontology def: "A metal chloride salt with a Li(+) counterion." [] subset: 3_STAR synonym: "chlorure de lithium" RELATED [] synonym: "cloruro de litio" RELATED [] synonym: "LiCl" RELATED [] synonym: "lithii chloridum" RELATED [] synonym: "lithium chloride" EXACT [] synonym: "Lithiumchlorid" RELATED [] xref: CAS:7447-41-8 xref: PMID:21301855 xref: PMID:24398558 is_a: CHEBI:36093 ! inorganic chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClLi" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Li/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWGKDLIKAYFUFQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.39370" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.98486" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li+].[Cl-]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:48626 name: pyranoindolizinoquinoline namespace: chebi_ontology subset: 3_STAR synonym: "pyranoindolizinoquinolines" RELATED [ChEBI] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38164 ! organic heteropentacyclic compound [Term] id: CHEBI:48676 name: fibrin modulating drug namespace: chebi_ontology def: "A drug that affects the function of fibrin in blood coagulation." [] subset: 3_STAR synonym: "fibrin modulating agent" RELATED [ChEBI] synonym: "fibrin modulating agents" RELATED [ChEBI] synonym: "fibrin modulating drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:48684 name: benzothiazepine namespace: chebi_ontology subset: 3_STAR synonym: "benzothiazepines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48705 name: agonist namespace: chebi_ontology def: "Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own." [] subset: 3_STAR synonym: "agonist" EXACT IUPAC_NAME [IUPAC] synonym: "agonista" RELATED [ChEBI] synonym: "agoniste" RELATED [ChEBI] synonym: "agonists" RELATED [ChEBI] is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:48706 name: antagonist namespace: chebi_ontology def: "Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances." [] subset: 3_STAR synonym: "antagonist" EXACT IUPAC_NAME [IUPAC] synonym: "antagonista" RELATED [ChEBI] synonym: "antagoniste" RELATED [ChEBI] synonym: "antagonists" RELATED [ChEBI] is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:48721 name: mononitroanisoles namespace: chebi_ontology alt_id: CHEBI:48971 def: "Any member of the class of nitroanisoles in which a single nitro group is attached to the anisole ring." [] subset: 3_STAR synonym: "substituted nitroanisole" RELATED [ChEBI] synonym: "substituted nitroanisoles" RELATED [ChEBI] is_a: CHEBI:48726 ! nitroanisoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.136" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.04259" xsd:string [Term] id: CHEBI:48722 name: 2-nitroanisole namespace: chebi_ontology def: "A member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group." [] subset: 3_STAR synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1-Nitro-2-methoxybenzene" RELATED [ChemIDplus] synonym: "o-methoxynitrobenzene" RELATED [ChEBI] synonym: "o-Nitroanisole" RELATED [ChemIDplus] synonym: "o-Nitroanisole" RELATED [KEGG_COMPOUND] synonym: "o-Nitrophenyl methyl ether" RELATED [ChemIDplus] xref: Beilstein:1868032 {source="Beilstein"} xref: CAS:91-23-6 {source="ChemIDplus"} xref: CAS:91-23-6 {source="KEGG COMPOUND"} xref: CAS:91-23-6 {source="NIST Chemistry WebBook"} xref: KEGG:C19270 xref: Patent:CN101643419 xref: PMID:16601807 {source="Europe PMC"} xref: PMID:21187827 {source="Europe PMC"} xref: PMID:21217841 {source="Europe PMC"} xref: PMID:21946300 {source="Europe PMC"} xref: Reaxys:1868032 {source="Reaxys"} is_a: CHEBI:48727 ! 2-nitroanisoles 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 "C7H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CFBYEGUGFPZCNF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.13542" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1[N+]([O-])=O" xsd:string [Term] id: CHEBI:48726 name: nitroanisoles namespace: chebi_ontology def: "A monomethoxybenzene carrying one or more nitro substituents." [] subset: 3_STAR is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:16579 ! anisole [Term] id: CHEBI:48727 name: 2-nitroanisoles namespace: chebi_ontology def: "Any member of the class of mononitroanisoles in which the nitro group is situated ortho to the methoxy group." [] subset: 3_STAR is_a: CHEBI:48721 ! mononitroanisoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H3NO3R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.01129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c([*])c([*])c([*])c([*])c1[N+]([O-])=O" xsd:string [Term] id: CHEBI:48730 name: aluminosilicate mineral is_a: CHEBI:46663 ! silicate mineral [Term] id: CHEBI:48765 name: dimethylarsinic acid namespace: chebi_ontology alt_id: CHEBI:29839 alt_id: CHEBI:48764 def: "The organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups." [] subset: 3_STAR synonym: "[As(CH3)2O(OH)]" RELATED [ChEBI] synonym: "CACODYLIC ACID" RELATED [PDBeChem] synonym: "Dimethylarsinate" RELATED [KEGG_COMPOUND] synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Kakodylsaeure" RELATED [ChEBI] synonym: "Me2As(=O)OH" RELATED [IUPAC] xref: Beilstein:1736965 {source="ChemIDplus"} xref: CAS:75-60-5 {source="NIST Chemistry WebBook"} xref: CAS:75-60-5 {source="ChemIDplus"} xref: CAS:75-60-5 {source="KEGG COMPOUND"} xref: Drug_Central:3058 {source="DrugCentral"} xref: Gmelin:130562 {source="Gmelin"} xref: KEGG:C07308 xref: PDBeChem:CAD xref: PMID:11379771 {source="Europe PMC"} xref: PMID:11549254 {source="Europe PMC"} xref: PMID:21342701 {source="Europe PMC"} xref: PMID:21457993 {source="Europe PMC"} xref: PMID:21608259 {source="Europe PMC"} xref: PPDB:2879 xref: Reaxys:1736965 {source="Reaxys"} xref: Wikipedia:Cacodylic_acid is_a: CHEBI:33406 ! organoarsenic compound relationship: has_functional_parent CHEBI:29840 ! arsinic acid relationship: has_role CHEBI:76206 ! xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:16223 ! dimethylarsinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H7AsO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGGXGZAMXPVRFZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.99738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.96620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[As](C)(O)=O" xsd:string [Term] id: CHEBI:4877 name: ethambutol namespace: chebi_ontology alt_id: CHEBI:133410 alt_id: CHEBI:659237 alt_id: CHEBI:678172 def: "An ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone." [] subset: 3_STAR synonym: "(+)-2,2'-(ethylenediimino)di-1-butanol" RELATED [ChemIDplus] synonym: "(+)-ethambutol" RELATED [ChEBI] synonym: "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine" RELATED [ChemIDplus] synonym: "(+)-S,S-ethambutol" RELATED [ChemIDplus] synonym: "(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol" RELATED [ChEBI] synonym: "(S,S)-ethambutol" RELATED [ChEBI] synonym: "EMB" RELATED [ChEBI] synonym: "etambutol" RELATED INN [ChemIDplus] synonym: "Ethambutol" EXACT [KEGG_COMPOUND] synonym: "ethambutol" RELATED INN [ChemIDplus] synonym: "ethambutolum" RELATED INN [ChemIDplus] synonym: "S,S-Ethambutol" RELATED [ChEMBL] xref: Beilstein:6312870 {source="Beilstein"} xref: CAS:74-55-5 {source="ChemIDplus"} xref: CAS:74-55-5 {source="KEGG COMPOUND"} xref: Drug_Central:1073 {source="DrugCentral"} xref: DrugBank:DB00330 xref: KEGG:C06984 xref: KEGG:D07925 xref: PMID:10649975 {source="ChEMBL"} xref: PMID:10891117 {source="ChEMBL"} xref: PMID:10966749 {source="ChEMBL"} xref: PMID:12182855 {source="ChEMBL"} xref: PMID:14695841 {source="ChEMBL"} xref: PMID:14698152 {source="ChEMBL"} xref: PMID:15225698 {source="ChEMBL"} xref: PMID:16005211 {source="ChEMBL"} xref: PMID:16759086 {source="ChEMBL"} xref: PMID:16870429 {source="ChEMBL"} xref: PMID:17210775 {source="ChEMBL"} xref: PMID:17239593 {source="ChEMBL"} xref: PMID:17276683 {source="ChEMBL"} xref: PMID:17315960 {source="ChEMBL"} xref: PMID:17331717 {source="ChEMBL"} xref: PMID:17562368 {source="ChEMBL"} xref: PMID:17851083 {source="ChEMBL"} xref: PMID:17888665 {source="ChEMBL"} xref: PMID:19524332 {source="ChEMBL"} xref: PMID:19648006 {source="ChEMBL"} xref: PMID:3934384 {source="ChEMBL"} xref: Reaxys:6312870 {source="Reaxys"} xref: Wikipedia:Ethambutol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:31577 ! ethylenediamine derivative relationship: has_role CHEBI:33231 ! antitubercular agent 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 "C10H24N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AEUTYOVWOVBAKS-UWVGGRQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.30980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.18378" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@@H](CO)NCCN[C@@H](CC)CO" xsd:string [Term] id: CHEBI:48819 name: cyano group namespace: chebi_ontology alt_id: CHEBI:36824 alt_id: CHEBI:48818 subset: 3_STAR synonym: "-C#N" RELATED [IUPAC] synonym: "-CN" RELATED [IUPAC] synonym: "carbonitrile group" RELATED [ChEBI] synonym: "CYANIDE GROUP" RELATED [PDBeChem] synonym: "cyanido" EXACT IUPAC_NAME [IUPAC] synonym: "cyano" EXACT IUPAC_NAME [IUPAC] synonym: "NC-" RELATED [IUPAC] xref: PDBeChem:CYN is_a: CHEBI:36823 ! pseudohalo group relationship: is_substituent_group_from CHEBI:18407 ! hydrogen cyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(#N)*" xsd:string [Term] id: CHEBI:48844 name: roxithromycin namespace: chebi_ontology def: "Semisynthetic derivative of erythromycin A." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" RELATED [Patent] xref: Beilstein:6951235 {source="Beilstein"} xref: DrugBank:DB00778 xref: LINCS:LSM-20929 xref: Patent:FR2473525 xref: Patent:US4349545 is_a: CHEBI:48924 ! erythromycin derivative is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_functional_parent CHEBI:42355 ! erythromycin A relationship: has_role CHEBI:36047 ! antibacterial drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H76N2O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RXZBMPWDPOLZGW-HITVVWEBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "837.04662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "836.52457" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:48847 name: heterocyclic fatty acid namespace: chebi_ontology def: "Any fatty acid containing a ring composed of atoms including at least one heteroatom." [] subset: 3_STAR synonym: "heterocyclic fatty acid" EXACT [ChEBI] synonym: "heterocyclic fatty acids" RELATED [ChEBI] is_a: CHEBI:5686 ! heterocyclic compound is_a: CHEBI:59238 ! cyclic fatty acid [Term] id: CHEBI:48848 name: erythronolide A namespace: chebi_ontology subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Erythronolid A" RELATED [ChEBI] xref: Beilstein:4570921 {source="Beilstein"} xref: CAS:26754-37-0 {source="ChemIDplus"} is_a: CHEBI:23955 ! erythronolide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H38O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVTFLQUPRIIRFE-QUMKBVJLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "418.52162" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "418.25667" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:48850 name: alkyloxynaphthalene namespace: chebi_ontology def: "Naphthalenes in which one or more alkyloxy groups are bonded to a naphthalene ring system." [] subset: 3_STAR synonym: "alkoxynaphthalenes" RELATED [ChEBI] synonym: "alkyloxynaphthalenes" RELATED [ChEBI] is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:48851 name: methoxynaphthalene namespace: chebi_ontology def: "Any alkyloxynaphthalene bearing one or more methoxy substituents." [] subset: 3_STAR is_a: CHEBI:48850 ! alkyloxynaphthalene [Term] id: CHEBI:48853 name: dimethylnaphthalene namespace: chebi_ontology def: "Any member of the class of naphthalenes carrying two methyl groups at unspecified positions." [] subset: 3_STAR is_a: CHEBI:25477 ! naphthalenes relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:48854 name: sulfurous acid namespace: chebi_ontology alt_id: CHEBI:26837 alt_id: CHEBI:9344 subset: 3_STAR synonym: "[SO(OH)2]" RELATED [IUPAC] synonym: "acide sulfureux" RELATED [ChEBI] synonym: "acido sulfuroso" RELATED [ChEBI] synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "H2SO3" RELATED [IUPAC] synonym: "S(O)(OH)2" RELATED [IUPAC] synonym: "schweflige Saeure" RELATED [ChemIDplus] synonym: "Sulfite" RELATED [KEGG_COMPOUND] synonym: "Sulfurous acid" EXACT [KEGG_COMPOUND] synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC] synonym: "sulphurous acid" RELATED [ChemIDplus] synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7782-99-2 {source="ChemIDplus"} xref: Gmelin:1458 {source="Gmelin"} xref: KEGG:C00094 xref: KNApSAcK:C00019662 xref: PDBeChem:SO3 xref: UM-BBD_compID:c0348 {source="UM-BBD"} is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:17137 ! hydrogensulfite relationship: is_tautomer_of CHEBI:29214 ! sulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "82.08008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.97247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(O)=O" xsd:string [Term] id: CHEBI:48873 name: cholinergic antagonist namespace: chebi_ontology def: "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists." [] subset: 3_STAR synonym: "acetylcholine antagonists" RELATED [ChEBI] synonym: "acetylcholine receptor antagonist" RELATED [IUPHAR] synonym: "agent anticholinergique" RELATED [ChEBI] synonym: "agente anticolinergico" RELATED [ChEBI] synonym: "agentes anticolinergicos" RELATED [ChEBI] synonym: "anticholinergic agents" RELATED [ChEBI] synonym: "anticholinergics" RELATED [ChEBI] synonym: "Anticholinergika" RELATED [ChEBI] synonym: "Anticholinergikum" RELATED [ChEBI] synonym: "anticholinergiques" RELATED [ChEBI] synonym: "anticolinergicos" RELATED [ChEBI] synonym: "cholinergic-blocking agents" RELATED [ChEBI] is_a: CHEBI:38323 ! cholinergic drug [Term] id: CHEBI:48876 name: muscarinic antagonist namespace: chebi_ontology def: "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists." [] subset: 3_STAR synonym: "agente antimuscarinico" RELATED [ChEBI] synonym: "agentes antimuscarinicos" RELATED [ChEBI] synonym: "agents antimuscariniques" RELATED [ChEBI] synonym: "antimuscarinic agents" RELATED [ChEBI] synonym: "antimuscarinicos" RELATED [ChEBI] synonym: "Antimuskarinika" RELATED [ChEBI] synonym: "Antimuskarinikum" RELATED [ChEBI] synonym: "muscarinic acetylcholine receptor antagonist" RELATED [ChEBI] synonym: "muscarinic antagonists" RELATED [ChEBI] is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:48878 name: nicotinic antagonist namespace: chebi_ontology def: "An antagonist at the nicotinic cholinergic receptor." [] subset: 3_STAR synonym: "agente antinicotinico" RELATED [ChEBI] synonym: "agentes antinicotinicos" RELATED [ChEBI] synonym: "agents antinicotiniques" RELATED [ChEBI] synonym: "antinicotinicos" RELATED [ChEBI] synonym: "nicotinic acetylcholine receptor antagonist" RELATED [ChEBI] synonym: "nicotinic acetylcholine receptor antagonists" RELATED [ChEBI] synonym: "nicotinic antagonists" RELATED [ChEBI] synonym: "nicotinic cholinergic antagonist" RELATED [ChEBI] synonym: "nicotinic cholinergic antagonists" RELATED [ChEBI] xref: Wikipedia:Nicotinic_antagonist is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:48891 name: thiazolidinone namespace: chebi_ontology subset: 3_STAR synonym: "thiazolidinones" RELATED [ChEBI] is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:48898 name: oxadiazane namespace: chebi_ontology subset: 3_STAR synonym: "oxadiazanes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:48901 name: thiazoles namespace: chebi_ontology def: "An azole in which the five-membered heterocyclic aromatic skeleton contains a N atom and one S atom." [] subset: 3_STAR synonym: "thiazole" RELATED [ChEBI] is_a: CHEBI:38106 ! organosulfur heterocyclic compound is_a: CHEBI:68452 ! azole property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:48902 name: 1,2-thiazoles namespace: chebi_ontology subset: 3_STAR synonym: "1,2-thiazole" RELATED [ChEBI] synonym: "isothiazoles" RELATED [ChEBI] is_a: CHEBI:48901 ! thiazoles [Term] id: CHEBI:48909 name: imidazothiazole namespace: chebi_ontology subset: 3_STAR synonym: "imidazothiazoles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:48912 name: benzotriazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:48923 name: erythromycin namespace: chebi_ontology def: "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus)." [] subset: 3_STAR synonym: "eritromicina" RELATED [ChEBI] synonym: "erthromycin" RELATED [ChEBI] synonym: "erythromycine" RELATED [ChEBI] xref: DrugBank:DB00199 xref: HMDB:HMDB0014344 xref: Patent:US2653899 xref: Wikipedia:Erythromycin is_a: CHEBI:23953 ! erythromycins relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:64290 ! erythromycin cation [Term] id: CHEBI:48924 name: erythromycin derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23953 ! erythromycins [Term] id: CHEBI:48927 name: N-acyl-L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:13240 alt_id: CHEBI:7232 def: "Any L-alpha-amino acid carrying an N-acyl substituent." [] subset: 3_STAR synonym: "N-Acyl-L-amino acid" RELATED [KEGG_COMPOUND] xref: KEGG:C02850 is_a: CHEBI:21644 ! N-acyl-L-amino acid relationship: has_functional_parent CHEBI:15705 ! L-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:59874 ! N-acyl-L-alpha-amino acid anion 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 "101.061" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.01129" xsd:string [Term] id: CHEBI:48935 name: (E)-roxithromycin namespace: chebi_ontology alt_id: CHEBI:45437 alt_id: CHEBI:48846 def: "A major geometrical isomer of roxithromycin." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" RELATED [ChemIDplus] synonym: "ROXITHROMYCIN" RELATED [PDBeChem] synonym: "roxithromycin" RELATED INN [ChemIDplus] synonym: "roxithromycine" RELATED INN [ChemIDplus] synonym: "roxithromycinum" RELATED INN [ChemIDplus] synonym: "roxitromicina" RELATED INN [ChemIDplus] xref: Beilstein:5900029 {source="Beilstein"} xref: CAS:80214-83-1 {source="ChemIDplus"} xref: Drug_Central:2410 {source="DrugCentral"} xref: HMDB:HMDB0014916 xref: PDBeChem:ROX xref: PMID:12575424 {source="Europe PMC"} xref: PMID:24462419 {source="Europe PMC"} xref: Reaxys:5900029 {source="Reaxys"} is_a: CHEBI:48844 ! roxithromycin 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 "C41H76N2O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RXZBMPWDPOLZGW-XMRMVWPWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "837.04662" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "836.52457" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:48942 name: isovalerate namespace: chebi_ontology def: "A branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle." [] subset: 3_STAR synonym: "3-methyl-n-butyrate" RELATED [ChEBI] synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "3-methylbutyrate" RELATED [ChEBI] synonym: "beta-methylbutyrate" RELATED [ChEBI] synonym: "delphinate" RELATED [ChEBI] synonym: "isopentanoate" RELATED [ChEBI] synonym: "isopropylacetate" RELATED [ChEBI] synonym: "isovalerate" EXACT [UniProt] synonym: "isovalerianate" RELATED [ChEBI] xref: Beilstein:773692 {source="Beilstein"} xref: PMID:19138353 {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:83972 ! 3-methyl fatty acid anion relationship: has_role CHEBI:75768 ! mammalian metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:28484 ! isovaleric 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/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GWYFCOCPABKNJV-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.12376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC([O-])=O" xsd:string [Term] id: CHEBI:48943 name: isobutyraldehyde namespace: chebi_ontology def: "A member of the class of propanals that is propanal substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "2-methylpropanal" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropanal" RELATED [UniProt] synonym: "2-methylpropionaldehyde" RELATED [ChemIDplus] synonym: "alpha-methylpropionaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "isobutanal" RELATED [ChemIDplus] synonym: "isobutylaldehyde" RELATED [ChemIDplus] synonym: "isobutyric aldehyde" RELATED [ChemIDplus] xref: Beilstein:605330 {source="Beilstein"} xref: CAS:78-84-2 {source="NIST Chemistry WebBook"} xref: CAS:78-84-2 {source="ChemIDplus"} xref: Gmelin:1658 {source="Gmelin"} xref: HMDB:HMDB0031243 xref: MetaCyc:CPD-7000 xref: Patent:WO2013192237 xref: PMID:22731523 {source="Europe PMC"} xref: PMID:22974724 {source="Europe PMC"} xref: PMID:24397404 {source="Europe PMC"} xref: Reaxys:605330 {source="Reaxys"} xref: Wikipedia:Isobutyraldehyde is_a: CHEBI:26282 ! propanals is_a: CHEBI:49188 ! 2-methyl-branched fatty aldehyde relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMIMRNSIRUDHCM-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)C(C)C" xsd:string [Term] id: CHEBI:48946 name: 2-methylbutyrate namespace: chebi_ontology subset: 3_STAR synonym: "2-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylbutanoate" RELATED [UniProt] xref: Beilstein:4127269 {source="Beilstein"} is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58956 ! branched-chain saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:37070 ! 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" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WLAMNBDJUVNPJU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.12376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)C([O-])=O" xsd:string [Term] id: CHEBI:48958 name: 1,1'-azobis(N,N-dimethylformamide) namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus] synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" RELATED [ChemIDplus] synonym: "azodicarboxylic acid bis-dimethylamide" RELATED [ChemIDplus] synonym: "Diamide" RELATED [ChemIDplus] synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" RELATED [ChemIDplus] synonym: "N,N,N',N'-tetramethylazobisformamide" RELATED [ChemIDplus] synonym: "N,N,N',N'-tetramethylazodicarboxamide" RELATED [ChemIDplus] synonym: "N,N,N',N'-tetramethylazoformamide" RELATED [ChemIDplus] synonym: "N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "tetramethyldiazenedicarboxamide" RELATED [ChemIDplus] synonym: "TMAD" RELATED [ChemIDplus] xref: Beilstein:1910409 {source="ChemIDplus"} xref: CAS:10465-78-8 {source="ChemIDplus"} xref: Gmelin:913769 {source="Gmelin"} is_a: CHEBI:48959 ! monoazo compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLSDXINSOMDCBK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.18524" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.09603" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=O)N=NC(=O)N(C)C" xsd:string [Term] id: CHEBI:48959 name: monoazo compound namespace: chebi_ontology def: "Compounds containing single -N=N- group." [] subset: 3_STAR synonym: "monoazo compounds" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:48960 name: bis(azo) compound namespace: chebi_ontology def: "Any azo compound containing two -N=N- groups." [] subset: 3_STAR synonym: "bis(azo) compound" EXACT IUPAC_NAME [IUPAC] synonym: "bis(azo) compounds" RELATED [ChEBI] is_a: CHEBI:37533 ! azo compound [Term] id: CHEBI:48975 name: substituted aniline namespace: chebi_ontology subset: 3_STAR synonym: "substituted anilines" RELATED [ChEBI] is_a: CHEBI:22562 ! anilines [Term] id: CHEBI:48976 name: 4-nitroanisoles namespace: chebi_ontology def: "Any member of the class of mononitroanisoles in which the nitro group is situated para to the methoxy group." [] subset: 3_STAR is_a: CHEBI:48721 ! mononitroanisoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H3NO3R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.10360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.01129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1c([*])c([*])c(c([*])c1[*])[N+]([O-])=O" xsd:string [Term] id: CHEBI:48977 name: 2-methoxy-5-nitroaniline namespace: chebi_ontology subset: 3_STAR synonym: "2-Amino-1-methoxy-4-nitrobenzene" RELATED [ChemIDplus] synonym: "2-Amino-4-nitroanisole" RELATED [ChemIDplus] synonym: "2-Methoxy-5-nitroaniline" EXACT [KEGG_COMPOUND] synonym: "2-methoxy-5-nitroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methoxy-5-nitrobenzenamine" RELATED [ChemIDplus] synonym: "5-Nitro-2-methoxyaniline" RELATED [ChemIDplus] synonym: "5-Nitro-o-anisidine" RELATED [ChemIDplus] synonym: "Azoamine Scarlet K" RELATED [NIST_Chemistry_WebBook] synonym: "Fast Scarlet R" RELATED [ChemIDplus] xref: Beilstein:879620 {source="Beilstein"} xref: CAS:99-59-2 {source="KEGG COMPOUND"} xref: CAS:99-59-2 {source="ChemIDplus"} xref: CAS:99-59-2 {source="NIST Chemistry WebBook"} xref: KEGG:C19469 is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:48976 ! 4-nitroanisoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIPDVSLAMPAWTP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.15010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.05349" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1N)[N+]([O-])=O" xsd:string [Term] id: CHEBI:49020 name: hormone antagonist namespace: chebi_ontology def: "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] subset: 3_STAR synonym: "hormone antagonists" RELATED [ChEBI] is_a: CHEBI:48706 ! antagonist is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:49023 name: prostaglandin antagonist namespace: chebi_ontology def: "A compound that inhibits the action of prostaglandins." [] subset: 3_STAR synonym: "prostaglandin inhibitor" RELATED [ChEBI] xref: Wikipedia:Prostaglandin_antagonist is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:49028 name: acetimidic acid namespace: chebi_ontology def: "A carboximidic acid that is acetic acid in which the carbonyl oxygen is replaced by an imino group." [] subset: 3_STAR synonym: "acetimidic acid" EXACT IUPAC_NAME [IUPAC] synonym: "ethanimidic acid" RELATED [IUPAC] xref: Beilstein:2231425 {source="Beilstein"} xref: PMID:17311153 {source="Europe PMC"} xref: PMID:18767022 {source="Europe PMC"} xref: Reaxys:2231425 {source="Reaxys"} is_a: CHEBI:48378 ! carboximidic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_tautomer_of CHEBI:27856 ! acetamide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DLFVBJFMPXGRIB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.06724" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.03711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)=N" xsd:string [Term] id: CHEBI:4903 name: 17alpha-ethynylestradiol namespace: chebi_ontology def: "A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration." [] subset: 3_STAR synonym: "17-ethinyl-3,17-estradiol" RELATED [ChemIDplus] synonym: "17-ethinyl-3,17-oestradiol" RELATED [ChemIDplus] synonym: "17-ethinylestradiol" RELATED [ChemIDplus] synonym: "17alpha-Ethinyl estradiol" RELATED [KEGG_COMPOUND] synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC] synonym: "17alpha-ethynylestradiol" EXACT [UniProt] synonym: "Ethinyl estradiol" RELATED [KEGG_COMPOUND] synonym: "Ethinylestradiol" RELATED [KEGG_COMPOUND] synonym: "ethinyloestradiol" RELATED [ChemIDplus] synonym: "Ethynyl estradiol" RELATED [KEGG_COMPOUND] xref: Beilstein:2419975 {source="ChemIDplus"} xref: CAS:57-63-6 {source="ChemIDplus"} xref: CAS:57-63-6 {source="KEGG COMPOUND"} xref: Drug_Central:1082 {source="DrugCentral"} xref: DrugBank:DB00977 xref: HMDB:HMDB0001926 xref: KEGG:C07534 xref: KEGG:D00554 xref: LINCS:LSM-5593 xref: LIPID_MAPS_instance:LMST02010036 {source="LIPID MAPS"} xref: PMID:20189629 {source="Europe PMC"} xref: Reaxys:2419975 {source="Reaxys"} xref: VSDB:1887 is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid is_a: CHEBI:73477 ! terminal acetylenic compound relationship: has_functional_parent CHEBI:16469 ! 17beta-estradiol relationship: has_role CHEBI:76988 ! xenoestrogen property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BFPYWIDHMRZLRN-SLHNCBLASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.40336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21" xsd:string [Term] id: CHEBI:49043 name: beta-lactone namespace: chebi_ontology subset: 3_STAR synonym: "1,3-lactone" RELATED [ChEBI] synonym: "1,3-lactones" RELATED [ChEBI] synonym: "beta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:49073 name: beta-propiolactone namespace: chebi_ontology subset: 3_STAR synonym: "1,3-propiolactone" RELATED [ChemIDplus] synonym: "2-oxetanone" RELATED [ChemIDplus] synonym: "3-hydroxypropionic acid beta-lactone" RELATED [NIST_Chemistry_WebBook] synonym: "3-propanolide" RELATED [ChemIDplus] synonym: "beta-lactone hydracrylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "beta-propanoic acid lactone" RELATED [NIST_Chemistry_WebBook] synonym: "beta-Propiolactone" EXACT [KEGG_COMPOUND] synonym: "beta-propiolactone" EXACT [NIST_Chemistry_WebBook] synonym: "beta-Propiolakton" RELATED [NIST_Chemistry_WebBook] synonym: "beta-propionolactone" RELATED [NIST_Chemistry_WebBook] synonym: "betapron" RELATED [ChEBI] synonym: "betaprone" RELATED [ChEBI] synonym: "hydracrylic acid beta-lactone" RELATED [NIST_Chemistry_WebBook] synonym: "oxetan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "propanolide" RELATED [ChemIDplus] synonym: "propiolactona" RELATED INN [ChemIDplus] synonym: "propiolactone" RELATED INN [ChemIDplus] synonym: "propiolactonum" RELATED INN [ChemIDplus] xref: Beilstein:1360 {source="Beilstein"} xref: CAS:57-57-8 {source="KEGG COMPOUND"} xref: CAS:57-57-8 {source="NIST Chemistry WebBook"} xref: CAS:57-57-8 {source="ChemIDplus"} xref: Drug_Central:3495 {source="DrugCentral"} xref: Gmelin:141556 {source="Gmelin"} xref: KEGG:C19297 xref: KEGG:D05630 is_a: CHEBI:49074 ! propan-3-olide relationship: has_functional_parent CHEBI:33404 ! 3-hydroxypropionic acid relationship: has_parent_hydride CHEBI:30965 ! oxetane 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/c4-3-1-2-5-3/h1-2H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEZXCJBBBCKRPI-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 "O=C1CCO1" xsd:string [Term] id: CHEBI:49074 name: propan-3-olide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:49043 ! beta-lactone [Term] id: CHEBI:49095 name: beta-amino-acid anion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:37022 ! amino-acid anion [Term] id: CHEBI:49103 name: drug metabolite namespace: chebi_ontology subset: 3_STAR synonym: "drug metabolites" RELATED [ChEBI] is_a: CHEBI:76967 ! human xenobiotic metabolite [Term] id: CHEBI:49105 name: thiamine hydrochloride namespace: chebi_ontology def: "A hydrochloride obtained by combining thiamine chloride with one molar equivalent of hydrochloric acid." [] subset: 3_STAR synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride" EXACT [] synonym: "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride" EXACT [] synonym: "thiamin dichloride" RELATED [] synonym: "thiamin hydrochloride" RELATED [] synonym: "thiamine chloride hydrochloride" RELATED [] synonym: "thiamine dichloride" RELATED [] synonym: "thiamine HCl" RELATED [] synonym: "thiamine(2+) dichloride" RELATED [] synonym: "thiaminium chloride hydrochloride" RELATED [] synonym: "vitamin B1 hydrochloride" RELATED [] xref: AGR:IND605711145 xref: AGR:IND606057536 xref: Beilstein:3642937 xref: Beilstein:3851771 xref: CAS:67-03-8 xref: Chemspider:5967 xref: DrugBank:DBSALT000205 xref: FooDB:FDB008416 xref: Gmelin:31154 xref: Gmelin:691133 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3777 xref: KEGG:D02094 xref: PMID:11548854 xref: PMID:12224421 xref: PMID:21212548 xref: PMID:22305197 xref: PMID:24399744 xref: PMID:25977858 xref: PMID:26616989 xref: PMID:27163892 xref: PMID:28763984 xref: PMID:28784494 xref: PMID:30131156 xref: PMID:31270735 xref: PMID:31664290 xref: PMID:32009117 xref: PMID:32562525 xref: PMID:32824791 xref: Reaxys:17124533 is_a: CHEBI:26948 ! vitamin B1 is_a: CHEBI:36807 ! hydrochloride property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N4OS.HCl.Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18Cl2N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DPJRMOMPQZCRJU-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "337.270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "336.05784" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl" xsd:string property_value: IAO:0000118 "thiamin hydrochloride" 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:49107 name: thiamine(2+) namespace: chebi_ontology def: "A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group." [] subset: 3_STAR synonym: "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC] synonym: "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC] synonym: "thiamine dication" RELATED [ChEBI] xref: Beilstein:3627364 {source="Beilstein"} xref: Chemspider:2620140 xref: Gmelin:677220 {source="Gmelin"} is_a: CHEBI:26948 ! vitamin B1 is_a: CHEBI:65296 ! primary ammonium ion relationship: is_conjugate_acid_of CHEBI:18385 ! thiamine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18N4OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZRWCGZRTZMZEH-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.36368" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.11904" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1" xsd:string [Term] id: CHEBI:4911 name: etoposide namespace: chebi_ontology subset: 3_STAR synonym: "(-)-etoposide" RELATED [DrugBank] synonym: "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" RELATED [ChemIDplus] synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" RELATED [ChemIDplus] synonym: "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one" RELATED [ChemIDplus] synonym: "Eposin" RELATED BRAND_NAME [DrugBank] synonym: "Etopophos" RELATED BRAND_NAME [DrugBank] synonym: "Etoposide" EXACT [KEGG_COMPOUND] synonym: "etoposide" RELATED INN [ChemIDplus] synonym: "Etoposido" RELATED INN [ChemIDplus] synonym: "etoposidum" RELATED INN [ChemIDplus] synonym: "Lastet" RELATED BRAND_NAME [DrugBank] synonym: "Toposar" RELATED BRAND_NAME [DrugBank] synonym: "trans-Etoposide" RELATED [DrugBank] synonym: "Vepesid" RELATED BRAND_NAME [DrugBank] synonym: "VP-16" RELATED [KEGG_COMPOUND] xref: CAS:33419-42-0 {source="KEGG COMPOUND"} xref: CAS:33419-42-0 {source="ChemIDplus"} xref: Drug_Central:1112 {source="DrugCentral"} xref: DrugBank:DB00773 xref: KEGG:C01576 xref: KEGG:D00125 xref: LINCS:LSM-6348 xref: Patent:US3524844 xref: Wikipedia:Etoposide is_a: CHEBI:22798 ! beta-D-glucoside is_a: CHEBI:50307 ! furonaphthodioxole relationship: has_functional_parent CHEBI:50305 ! podophyllotoxin relationship: has_functional_parent CHEBI:74422 ! 4'-demethylepipodophyllotoxin relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H32O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VJJPUSNTGOMMGY-MRVIYFEKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "588.55660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "588.18429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:49110 name: peripheral nervous system drug namespace: chebi_ontology def: "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system." [] subset: 3_STAR synonym: "peripheral nervous system agent" RELATED [ChEBI] synonym: "peripheral nervous system drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:49167 name: anti-asthmatic drug namespace: chebi_ontology def: "A drug used to treat asthma." [] subset: 3_STAR synonym: "anti-asthmatic agent" RELATED [ChEBI] synonym: "anti-asthmatic agents" RELATED [ChEBI] synonym: "anti-asthmatic drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug is_a: CHEBI:65023 ! anti-asthmatic agent [Term] id: CHEBI:49168 name: dopa namespace: chebi_ontology def: "A hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring." [] subset: 3_STAR synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus] synonym: "(+-)-dopa" RELATED [ChemIDplus] synonym: "(R,S)-dopa" RELATED [ChemIDplus] synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3',4'-dihydroxyphenylalanine" RELATED [NIST_Chemistry_WebBook] synonym: "3-hydroxy-DL-tyrosine" RELATED [ChemIDplus] synonym: "3-hydroxytyrosine" RELATED [IUPAC] synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "DL-3,4-dopa" RELATED [ChemIDplus] synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" RELATED [NIST_Chemistry_WebBook] synonym: "DL-dihydroxyphenylalanine" RELATED [ChemIDplus] synonym: "DL-dioxyphenylalanine" RELATED [ChemIDplus] synonym: "dopa" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1462084 {source="Beilstein"} xref: CAS:63-84-3 {source="NIST Chemistry WebBook"} xref: CAS:63-84-3 {source="ChemIDplus"} xref: Gmelin:51382 {source="Gmelin"} xref: HMDB:HMDB0000609 xref: PMID:24117106 {source="Europe PMC"} xref: Reaxys:1462084 {source="Reaxys"} is_a: CHEBI:24734 ! hydroxyphenylalanine is_a: CHEBI:62761 ! tyrosine derivative 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 "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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTDRDQBEARUVNC-UHFFFAOYSA-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 "NC(Cc1ccc(O)c(O)c1)C(O)=O" xsd:string [Term] id: CHEBI:49169 name: D-dopa namespace: chebi_ontology def: "The D-enantiomer of dopa." [] subset: 3_STAR synonym: "(+)-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus] synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus] synonym: "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,4-dihydroxy-D-phenylalanine" RELATED [ChemIDplus] synonym: "3-hydroxy-D-tyrosine" RELATED [ChemIDplus] synonym: "D-3,4-dihydroxyphenylalanine" RELATED [ChemIDplus] synonym: "D-3-(3,4-dihydroxyphenyl)alanine" RELATED [ChemIDplus] synonym: "D-dopa" EXACT IUPAC_NAME [IUPAC] synonym: "dopa D-form" RELATED [ChemIDplus] xref: Beilstein:2417637 {source="Beilstein"} xref: CAS:5796-17-8 {source="ChemIDplus"} xref: Gmelin:1862048 {source="Gmelin"} xref: PMID:21210766 {source="Europe PMC"} xref: PMID:22454242 {source="Europe PMC"} xref: PMID:24190293 {source="Europe PMC"} xref: PMID:3129126 {source="Europe PMC"} xref: Reaxys:2417637 {source="Reaxys"} xref: Wikipedia:D-DOPA is_a: CHEBI:49168 ! dopa is_a: CHEBI:84124 ! D-tyrosine derivative relationship: is_enantiomer_of CHEBI:15765 ! L-dopa relationship: is_tautomer_of CHEBI:149689 ! D-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-/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 "197.18798" 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:4917 name: eugenol namespace: chebi_ontology def: "A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis." [] subset: 3_STAR synonym: "1,3,4-Eugenol" RELATED [NIST_Chemistry_WebBook] synonym: "1-allyl-3-methoxy-4-hydroxybenzene" RELATED [ChEBI] synonym: "1-allyl-4-hydroxy-3-methoxybenzene" RELATED [ChEBI] synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" RELATED [ChemIDplus] synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" RELATED [ChemIDplus] synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus] synonym: "2-Hydroxy-5-allylanisole" RELATED [NIST_Chemistry_WebBook] synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" RELATED [ChemIDplus] synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" RELATED [ChemIDplus] synonym: "2-methoxy-4-(2-propen-1-yl)phenol" RELATED [ChEBI] synonym: "2-Methoxy-4-(2-propenyl)phenol" RELATED [HMDB] synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methoxy-4-allylphenol" RELATED [ChemIDplus] synonym: "2-methoxy-4-prop-2-enyl-phenol" RELATED [PDBeChem] synonym: "2-Methoxy-4-prop-2-enylphenol" RELATED [ChemIDplus] synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" RELATED [ChemIDplus] synonym: "4-Allyl-2-methoxyphenol" RELATED [HMDB] synonym: "4-allyl-2-methoxyphenol" RELATED [IUPAC] synonym: "4-Allylcatechol-2-methyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "4-Allylguaiacol" RELATED [ChemIDplus] synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" RELATED [ChemIDplus] synonym: "Allylguaiacol" RELATED [ChemIDplus] synonym: "Caryophyllic acid" RELATED [ChemIDplus] synonym: "Eugenic acid" RELATED [ChemIDplus] synonym: "Eugenol" EXACT [KEGG_COMPOUND] synonym: "eugenol" EXACT [UniProt] synonym: "p-Allylguaiacol" RELATED [ChemIDplus] synonym: "p-Eugenol" RELATED [ChemIDplus] xref: Beilstein:1366759 {source="Beilstein"} xref: BPDB:2008 xref: CAS:97-53-0 {source="ChemIDplus"} xref: CAS:97-53-0 {source="NIST Chemistry WebBook"} xref: Chemspider:13876103 xref: Drug_Central:4648 {source="DrugCentral"} xref: FooDB:FDB012171 xref: HMDB:HMDB0005809 xref: KEGG:C10453 xref: KEGG:D04117 xref: KNApSAcK:C00000619 xref: LINCS:LSM-2720 xref: MetaCyc:CPD-6481 xref: PDBeChem:EOL xref: PMID:11033063 {source="Europe PMC"} xref: PMID:11806158 {source="Europe PMC"} xref: PMID:14745850 {source="Europe PMC"} xref: PMID:15574415 {source="Europe PMC"} xref: PMID:18218839 {source="Europe PMC"} xref: PMID:20809147 {source="Europe PMC"} xref: PMID:22075131 {source="Europe PMC"} xref: PMID:22923067 {source="Europe PMC"} xref: PMID:23181601 {source="Europe PMC"} xref: PMID:23261812 {source="Europe PMC"} xref: PMID:23264268 {source="Europe PMC"} xref: PMID:2329164 {source="Europe PMC"} xref: PMID:23313798 {source="Europe PMC"} xref: PMID:23325490 {source="Europe PMC"} xref: PMID:23422484 {source="Europe PMC"} xref: PMID:23422489 {source="Europe PMC"} xref: PMID:23444040 {source="Europe PMC"} xref: PMID:23594212 {source="Europe PMC"} xref: PMID:23666640 {source="Europe PMC"} xref: PMID:23677922 {source="Europe PMC"} xref: PMID:23707945 {source="Europe PMC"} xref: PMID:23768603 {source="Europe PMC"} xref: PMID:23768604 {source="Europe PMC"} xref: PMID:23791894 {source="Europe PMC"} xref: PMID:23837051 {source="Europe PMC"} xref: PMID:23841789 {source="Europe PMC"} xref: PMID:23852671 {source="Europe PMC"} xref: PMID:28044068 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:32737935 {source="Europe PMC"} xref: PMID:33291666 {source="Europe PMC"} xref: PMID:33916044 {source="Europe PMC"} xref: PMID:8596779 {source="Europe PMC"} xref: PMID:9084914 {source="Europe PMC"} xref: Reaxys:1366759 {source="Reaxys"} xref: Wikipedia:Eugenol is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:28591 ! guaiacol relationship: has_role CHEBI:139492 ! sensitiser relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35617 ! flavouring agent relationship: has_role CHEBI:38623 ! EC 1.4.3.4 (monoamine oxidase) inhibitor relationship: has_role CHEBI:38634 ! voltage-gated sodium channel blocker relationship: has_role CHEBI:38867 ! anaesthetic relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:73240 ! NF-kappaB inhibitor relationship: has_role CHEBI:85234 ! human blood serum metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRAFCDWBNXTKKO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC1=CC(CC=C)=CC=C1O" xsd:string [Term] id: CHEBI:4918 name: O-methyleugenol namespace: chebi_ontology subset: 3_STAR synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" RELATED [ChemIDplus] synonym: "1,2-dimethoxy-4-(prop-2-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC] synonym: "Eugenol methyl ether" RELATED [KEGG_COMPOUND] synonym: "Methyl eugenol" RELATED [ChemIDplus] synonym: "Methyleugenol" RELATED [ChemIDplus] synonym: "O-Methyleugenol" EXACT [KEGG_COMPOUND] xref: BPDB:2504 xref: CAS:93-15-2 {source="KEGG COMPOUND"} xref: CAS:93-15-2 {source="ChemIDplus"} xref: KEGG:C10454 xref: KNApSAcK:C00002741 is_a: CHEBI:26004 ! phenylpropanoid relationship: has_functional_parent CHEBI:4917 ! eugenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZYEMGPIYFIJGTP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.22766" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(CC=C)cc1OC" xsd:string [Term] id: CHEBI:49188 name: 2-methyl-branched fatty aldehyde namespace: chebi_ontology subset: 3_STAR synonym: "2-methyl-branched fatty aldehyde" EXACT [ChEBI] synonym: "2-methyl-branched fatty aldehydes" RELATED [ChEBI] synonym: "a 2-methyl-branched fatty aldehyde" RELATED [UniProt] synonym: "alpha-methyl fatty aldehyde" RELATED [ChEBI] synonym: "alpha-methyl fatty aldehydes" RELATED [ChEBI] is_a: CHEBI:35746 ! fatty aldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.07120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.03404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(C)[*]" xsd:string [Term] id: CHEBI:49200 name: EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor namespace: chebi_ontology def: "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that inhibits H(+)/K(+)-exchanging ATPase, EC 3.6.3.10. Such compounds are also known as proton pump inhibitors." [] subset: 3_STAR synonym: "(K(+) + H(+))-ATPase inhibitor" RELATED [ChEBI] synonym: "(K(+) + H(+))-ATPase inhibitors" RELATED [ChEBI] synonym: "ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitor" RELATED [ChEBI] synonym: "ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitors" RELATED [ChEBI] synonym: "EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitors" RELATED [ChEBI] synonym: "EC 3.6.3.10 inhibitor" RELATED [ChEBI] synonym: "EC 3.6.3.10 inhibitors" RELATED [ChEBI] synonym: "H(+)-K(+)-ATPase inhibitor" RELATED [ChEBI] synonym: "H(+)-K(+)-ATPase inhibitors" RELATED [ChEBI] synonym: "H(+)/K(+)-ATPase inhibitor" RELATED [ChEBI] synonym: "H(+)/K(+)-ATPase inhibitors" RELATED [ChEBI] synonym: "H(+)/K(+)-exchanging ATPase inhibitor" RELATED [ChEBI] synonym: "H(+)/K(+)-exchanging ATPase inhibitors" RELATED [ChEBI] synonym: "H,K-ATPase inhibitor" RELATED [ChEBI] synonym: "H,K-ATPase inhibitors" RELATED [ChEBI] synonym: "proton pump inhibitor" RELATED [ChEBI] synonym: "proton pump inhibitors" RELATED [ChEBI] xref: Wikipedia:Proton_pump_inhibitor is_a: CHEBI:76895 ! EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor [Term] id: CHEBI:49201 name: anti-ulcer drug namespace: chebi_ontology def: "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract." [] subset: 3_STAR synonym: "anti-ulcer agent" RELATED [ChEBI] synonym: "anti-ulcer agents" RELATED [ChEBI] synonym: "anti-ulcer drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:49202 name: elemental platinum namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33749 ! platinum molecular entity [Term] id: CHEBI:49205 name: CETP inhibitor namespace: chebi_ontology def: "Any inhibitor of cholesterylester transfer protein (CETP), which transfers cholesterol from high density lipoproteins (HDL, the 'good' cholesterol-containing particles) to low or very low density lipoproteins (LDL or VLDL, the 'bad' cholesterol-containing particles). Inhibition of this process results in higher HDL levels and lower LDL levels. CETP inhibitors are under investigation as potential drugs to reduce the risk of arteriosclerotic vascular disease (atherosclerosis)." [] subset: 3_STAR synonym: "CETP inhibitors" RELATED [ChEBI] synonym: "cholesteryl ester transfer protein inhibitor" RELATED [ChEBI] xref: Wikipedia:CETP_inhibitor is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:49302 name: 2-hydroxy monocarboxylic acid namespace: chebi_ontology alt_id: CHEBI:19626 alt_id: CHEBI:35967 subset: 3_STAR synonym: "2-hydroxy acid" RELATED [ChEBI] synonym: "2-hydroxy monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:35868 ! hydroxy monocarboxylic acid [Term] id: CHEBI:49318 name: piperidine antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:26151 ! piperidines [Term] id: CHEBI:49319 name: carbocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33598 ! carbocyclic compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:49322 name: anthracycline antibiotic namespace: chebi_ontology alt_id: CHEBI:22573 alt_id: CHEBI:22574 def: "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity." [] subset: 3_STAR synonym: "anthracycline antibiotics" RELATED [ChEBI] synonym: "anthracyclines" RELATED [ChEBI] is_a: CHEBI:48120 ! anthracycline relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:49323 name: contraceptive drug namespace: chebi_ontology def: "A chemical substance that prevents or reduces the probability of conception." [] subset: 3_STAR synonym: "contraceptive agent" RELATED [ChEBI] synonym: "contraceptive drugs" RELATED [ChEBI] is_a: CHEBI:50689 ! reproductive control drug [Term] id: CHEBI:49324 name: female contraceptive drug namespace: chebi_ontology def: "A chemical substance or agent with contraceptive activity in females." [] subset: 3_STAR synonym: "female contraceptive agent" RELATED [ChEBI] synonym: "female contraceptive drugs" RELATED [ChEBI] is_a: CHEBI:49323 ! contraceptive drug [Term] id: CHEBI:49325 name: oral contraceptive namespace: chebi_ontology def: "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy." [] subset: 3_STAR synonym: "oral contraceptives" RELATED [ChEBI] is_a: CHEBI:49324 ! female contraceptive drug [Term] id: CHEBI:49382 name: bromic acid namespace: chebi_ontology alt_id: CHEBI:22924 alt_id: CHEBI:49377 subset: 3_STAR synonym: "[BrO2(OH)]" RELATED [IUPAC] synonym: "acide bromique" RELATED [ChEBI] synonym: "acido bromico" RELATED [ChEBI] synonym: "acidum bromicum" RELATED [ChEBI] synonym: "bromic acid" EXACT [PDBeChem] synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Bromsaeure" RELATED [ChEBI] synonym: "HBrO3" RELATED [IUPAC] synonym: "hydroxidodioxidobromine" EXACT IUPAC_NAME [IUPAC] xref: CAS:7789-31-3 {source="ChemIDplus"} xref: Chemspider:22853 xref: Gmelin:25861 {source="Gmelin"} xref: PDBeChem:202 xref: PMID:18568897 {source="Europe PMC"} xref: PMID:24090308 {source="Europe PMC"} xref: PMID:26699274 {source="Europe PMC"} xref: Wikipedia:Bromic_acid is_a: CHEBI:33427 ! bromine oxoacid relationship: is_conjugate_acid_of CHEBI:29223 ! bromate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BrHO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SXDBWCPKPHAZSM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.91014" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.91091" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OBr(=O)=O" xsd:string [Term] id: CHEBI:49496 name: gold(3+) namespace: chebi_ontology alt_id: CHEBI:30026 alt_id: CHEBI:49495 subset: 3_STAR synonym: "Au(3+)" RELATED [IUPAC] synonym: "GOLD 3+ ION" RELATED [PDBeChem] synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "gold(3+), ion" RELATED [ChemIDplus] synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:16065-91-1 {source="ChemIDplus"} xref: Gmelin:15991 {source="Gmelin"} xref: PDBeChem:AU3 is_a: CHEBI:27153 ! monoatomic trication is_a: CHEBI:33970 ! elemental gold property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Au" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Au/q+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CBMIPXHVOVTTTL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.96655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.96492" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Au+3]" xsd:string [Term] id: CHEBI:4953 name: exemestane namespace: chebi_ontology def: "A 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer." [] subset: 3_STAR synonym: "6-methyleneandrosta-1,4-diene-3,17-dione" RELATED [ChemIDplus] synonym: "6-methylideneandrosta-1,4-diene-3,17-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Exemestane" EXACT [KEGG_COMPOUND] synonym: "exemestane" RELATED INN [ChemIDplus] synonym: "exemestano" RELATED INN [ChemIDplus] synonym: "exemestanum" RELATED INN [ChemIDplus] xref: CAS:107868-30-4 {source="ChemIDplus"} xref: CAS:107868-30-4 {source="KEGG COMPOUND"} xref: Drug_Central:1122 {source="DrugCentral"} xref: DrugBank:DB00990 xref: KEGG:C08162 xref: KEGG:D00963 xref: PMID:10882163 {source="Europe PMC"} xref: Reaxys:6609645 {source="Reaxys"} xref: Wikipedia:Exemestane is_a: CHEBI:19168 ! 17-oxo steroid is_a: CHEBI:77166 ! 3-oxo-Delta(1),Delta(4)-steroid relationship: has_parent_hydride CHEBI:35509 ! androstane relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50790 ! EC 1.14.14.14 (aromatase) 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 "C20H24O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BFYIZQONLCFLEV-DAELLWKTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "296.40340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.17763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]" xsd:string [Term] id: CHEBI:49575 name: diazepam namespace: chebi_ontology alt_id: CHEBI:4494 alt_id: CHEBI:49574 def: "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5." [] subset: 3_STAR synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" RELATED [NIST_Chemistry_WebBook] synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Diazepam" EXACT [KEGG_COMPOUND] synonym: "methyl diazepinone" RELATED [ChemIDplus] synonym: "Valium" RELATED [ChemIDplus] xref: Beilstein:754371 {source="Beilstein"} xref: CAS:439-14-5 {source="NIST Chemistry WebBook"} xref: CAS:439-14-5 {source="ChemIDplus"} xref: CAS:439-14-5 {source="KEGG COMPOUND"} xref: Drug_Central:852 {source="DrugCentral"} xref: DrugBank:DB00829 xref: Gmelin:124061 {source="Gmelin"} xref: HMDB:HMDB0014967 xref: KEGG:C06948 xref: KEGG:D00293 xref: LINCS:LSM-2359 xref: PDBeChem:DZP xref: PMID:11925051 {source="Europe PMC"} xref: PMID:16365514 {source="Europe PMC"} xref: PMID:16780966 {source="Europe PMC"} xref: Reaxys:754371 {source="Reaxys"} xref: VSDB:2972 xref: Wikipedia:Diazepam is_a: CHEBI:35500 ! 1,4-benzodiazepinone is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:35474 ! anxiolytic drug relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35717 ! sedative 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 "C16H13ClN2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AAOVKJBEBIDNHE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.74000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "284.07164" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12" xsd:string [Term] id: CHEBI:49603 name: lapatinib namespace: chebi_ontology alt_id: CHEBI:38636 alt_id: CHEBI:49602 subset: 3_STAR synonym: "GW 572016" RELATED [ChemIDplus] synonym: "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine" RELATED [ChemIDplus] synonym: "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC] synonym: "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE" RELATED [PDBeChem] synonym: "Tykerb" RELATED [ChemIDplus] xref: Beilstein:10502247 {source="Beilstein"} xref: CAS:231277-92-2 {source="ChemIDplus"} xref: Drug_Central:1548 {source="DrugCentral"} xref: DrugBank:DB01259 xref: LINCS:LSM-1051 xref: PDBeChem:FMM xref: Wikipedia:Lapatinib is_a: CHEBI:24129 ! furans is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:38530 ! quinazolines relationship: has_functional_parent CHEBI:5115 ! monofluorobenzene relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:38637 ! tyrosine kinase inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H26ClFN4O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BCFGMOOMADDAQU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "581.05840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "580.13473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" xsd:string [Term] id: CHEBI:49637 name: hydrogen atom namespace: chebi_ontology alt_id: CHEBI:24634 alt_id: CHEBI:49636 subset: 3_STAR synonym: "1H" RELATED [IUPAC] synonym: "H" RELATED [IUPAC] synonym: "hidrogeno" RELATED [ChEBI] synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen" RELATED [ChEBI] synonym: "hydrogene" RELATED [ChEBI] synonym: "Wasserstoff" RELATED [ChEBI] xref: WebElements:H is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33559 ! s-block element atom relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YZCKVEUIGOORGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1.00794" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1.00783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]" xsd:string [Term] id: CHEBI:49662 name: indometacin namespace: chebi_ontology alt_id: CHEBI:49660 alt_id: CHEBI:5918 def: "A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis." [] subset: 3_STAR synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" RELATED [ChemIDplus] synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Aconip" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Indocin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Indocin" RELATED [ChemIDplus] synonym: "indometacin" RELATED INN [ChemIDplus] synonym: "indometacina" RELATED INN [ChemIDplus] synonym: "indometacine" RELATED INN [ChemIDplus] synonym: "indometacinum" RELATED INN [ChemIDplus] synonym: "Indomethacin" RELATED [KEGG_COMPOUND] synonym: "{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid" RELATED [PDBeChem] xref: Beilstein:497341 {source="Beilstein"} xref: CAS:53-86-1 {source="KEGG COMPOUND"} xref: CAS:53-86-1 {source="ChemIDplus"} xref: CAS:53-86-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:1440 {source="DrugCentral"} xref: DrugBank:DB00328 xref: Gmelin:1446006 {source="Gmelin"} xref: HMDB:HMDB0014473 xref: KEGG:C01926 xref: KEGG:D00141 xref: KNApSAcK:C00030512 xref: LINCS:LSM-3275 xref: MetaCyc:CPD-10545 xref: Patent:BE379378 xref: Patent:US3161654 xref: PDBeChem:IMN xref: PMID:22931205 {source="Europe PMC"} xref: PMID:23992308 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:5952296 {source="Europe PMC"} xref: PMID:6039425 {source="Europe PMC"} xref: Reaxys:497341 {source="Reaxys"} xref: Wikipedia:Indometacin is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:75884 ! N-acylindole is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35845 ! gout suppressant 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 "C19H16ClNO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CGIGDMFJXJATDK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "357.78800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.07679" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" xsd:string [Term] id: CHEBI:49703 name: latrunculin B namespace: chebi_ontology def: "A macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica." [] subset: 3_STAR synonym: "(+)-latrunculin B" RELATED [ChEBI] synonym: "(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Lat B" RELATED [ChEBI] synonym: "LAT-B" RELATED [ChemIDplus] synonym: "LATRUNCULIN B" EXACT [PDBeChem] xref: CAS:76343-94-7 {source="ChemIDplus"} xref: PDBeChem:LAB xref: PMID:14613176 {source="Europe PMC"} xref: PMID:16499319 {source="Europe PMC"} xref: PMID:18342638 {source="Europe PMC"} xref: PMID:21831923 {source="Europe PMC"} xref: PMID:22138731 {source="Europe PMC"} xref: PMID:22175603 {source="Europe PMC"} xref: PMID:22247475 {source="Europe PMC"} xref: PMID:23341780 {source="Europe PMC"} xref: PMID:23483897 {source="Europe PMC"} xref: PMID:23541521 {source="Europe PMC"} xref: PMID:23727052 {source="Europe PMC"} xref: PMID:23935614 {source="Europe PMC"} xref: Reaxys:5456050 {source="Reaxys"} is_a: CHEBI:25106 ! macrolide is_a: CHEBI:46733 ! oxabicycloalkane is_a: CHEBI:48891 ! thiazolidinone is_a: CHEBI:59780 ! cyclic hemiketal relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:70728 ! actin polymerisation inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H29NO5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NSHPHXHGRHSMIK-JRIKCGFMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "395.51300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "395.17664" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/CC\\C(C)=C/C(=O)O2)O1" xsd:string [Term] id: CHEBI:49706 name: perchlorate namespace: chebi_ontology alt_id: CHEBI:29220 alt_id: CHEBI:49705 def: "A monovalent inorganic anion obtained by deprotonation of perchloric acid." [] subset: 3_STAR synonym: "[ClO4](-)" RELATED [MolBase] synonym: "Chlorat(VII)" RELATED [ChEBI] synonym: "ClO4(-)" RELATED [IUPAC] synonym: "Perchlorat" RELATED [ChEBI] synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC] synonym: "PERCHLORATE ION" RELATED [PDBeChem] synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxochlorate" RELATED [UniProt] synonym: "tetraoxochlorate(1-)" RELATED [IUPAC] synonym: "tetraoxochlorate(VII)" RELATED [IUPAC] xref: CAS:14797-73-0 {source="NIST Chemistry WebBook"} xref: CAS:14797-73-0 {source="ChemIDplus"} xref: DrugBank:DB03138 xref: Gmelin:2136 {source="Gmelin"} xref: MolBase:1883 xref: PDBeChem:LCP is_a: CHEBI:33437 ! chlorine oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:29221 ! perchloric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLTRZXGMWDSKGL-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "99.45030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.94906" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]Cl(=O)(=O)=O" xsd:string [Term] id: CHEBI:49709 name: chlorate namespace: chebi_ontology alt_id: CHEBI:13967 alt_id: CHEBI:49708 def: "A monovalent inorganic anion obtained by deprotonation of chloric acid." [] subset: 3_STAR synonym: "[ClO3](-)" RELATED [ChEBI] synonym: "chlorate" EXACT IUPAC_NAME [IUPAC] synonym: "chlorate" EXACT [UniProt] synonym: "CHLORATE ION" RELATED [PDBeChem] synonym: "ClO3(-)" RELATED [IUPAC] synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14866-68-3 {source="ChemIDplus"} xref: Gmelin:1491 {source="Gmelin"} xref: PDBeChem:LCO is_a: CHEBI:33437 ! chlorine oxoanion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:17322 ! chloric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XTEGARKTQYYJKE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "83.45090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "82.95415" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]Cl(=O)=O" xsd:string [Term] id: CHEBI:49713 name: lithium(1+) namespace: chebi_ontology alt_id: CHEBI:30143 alt_id: CHEBI:49711 subset: 3_STAR synonym: "Li(+)" RELATED [UniProt] synonym: "Li(+)" RELATED [IUPAC] synonym: "lithium cation" RELATED [NIST_Chemistry_WebBook] synonym: "LITHIUM ION" RELATED [PDBeChem] synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC] synonym: "lithium, ion" RELATED [NIST_Chemistry_WebBook] synonym: "Lithium, ion (Li1+)" RELATED [ChemIDplus] xref: CAS:17341-24-1 {source="NIST Chemistry WebBook"} xref: CAS:17341-24-1 {source="ChemIDplus"} xref: DrugBank:DB01356 xref: Gmelin:15205 {source="Gmelin"} xref: PDBeChem:LI is_a: CDNO:0000012 ! trace element is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:60242 ! monovalent inorganic cation property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Li" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Li/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HBBGRARXTFLTSG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "6.94100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "7.01545" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li+]" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:49747 name: methylmercury(1+) namespace: chebi_ontology alt_id: CHEBI:30784 alt_id: CHEBI:49745 subset: 3_STAR synonym: "[HgCH3](+)" RELATED [IUPAC] synonym: "[HgMe](+)" RELATED [IUPAC] synonym: "CH3Hg(+)" RELATED [IUPAC] synonym: "CH3Hg+" RELATED [KEGG_COMPOUND] synonym: "METHYL MERCURY ION" RELATED [PDBeChem] synonym: "Methylmercury II" RELATED [ChemIDplus] synonym: "Methylmercury ion" RELATED [KEGG_COMPOUND] synonym: "methylmercury ion(1+)" RELATED [ChemIDplus] synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "methylmercury(II)" RELATED [IUPAC] synonym: "methylmercury(II) cation" RELATED [ChemIDplus] synonym: "monomethylmercury cation" RELATED [ChemIDplus] xref: Beilstein:3902999 {source="Beilstein"} xref: CAS:22967-92-6 {source="ChemIDplus"} xref: DrugBank:DB03674 xref: Gmelin:1406 {source="Gmelin"} xref: KEGG:C18672 xref: PDBeChem:MMC is_a: CHEBI:25322 ! methylmercury compound property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3Hg" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3.Hg/h1H3;/q;+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DBUXSCUEGJMZAE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.62452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "216.99357" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[Hg+]" xsd:string [Term] id: CHEBI:497734 name: L-thialysine namespace: chebi_ontology alt_id: CHEBI:45515 def: "A cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid" RELATED [PDB] synonym: "(R)-2-amino-3-(2-aminoethylthio)propanoic acid" RELATED [ChEMBL] synonym: "2-Aminoethylcysteine" RELATED [HMDB] synonym: "4-Thia-L-lysine" RELATED [HMDB] synonym: "4-Thialysine" RELATED [HMDB] synonym: "Aminoethylcysteine" RELATED [ChemIDplus] synonym: "gamma-Thia-lys" RELATED [ChemIDplus] synonym: "gamma-Thialysine" RELATED [ChemIDplus] synonym: "S-(2-aminoethyl)-L-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "S-2-Aminoethyl cysteine" RELATED [ChemIDplus] synonym: "S-beta-Aminoethyl cysteine" RELATED [ChemIDplus] synonym: "Thiosine" RELATED [ChemIDplus] xref: Beilstein:1705488 {source="Beilstein"} xref: CAS:2936-69-8 {source="ChemIDplus"} xref: Gmelin:1006349 {source="Gmelin"} xref: HMDB:HMDB0033518 xref: PMID:11370852 {source="Europe PMC"} xref: PMID:17165731 {source="Europe PMC"} xref: PMID:17524640 {source="ChEMBL"} xref: PMID:19634897 {source="Europe PMC"} xref: PMID:19685884 {source="Europe PMC"} xref: PMID:7654708 {source="Europe PMC"} xref: Reaxys:1705488 {source="Reaxys"} xref: Wikipedia:S-Aminoethyl-L-cysteine is_a: CHEBI:27532 ! L-cysteine thioether is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:75190 ! EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor relationship: is_conjugate_base_of CHEBI:156132 ! L-thialysinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2S" 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)/t4-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GHSJKUNUIHUPDF-BYPYZUCNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.22600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "164.06195" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCSC[C@H](N)C(O)=O" xsd:string [Term] id: CHEBI:4986 name: fatty acid methyl ester namespace: chebi_ontology alt_id: CHEBI:13635 alt_id: CHEBI:24023 def: "A fatty acid ester that is the carboxylic ester obtained by the formal condensation of a fatty acid with methanol." [] subset: 3_STAR synonym: "a fatty acid methyl ester" RELATED [UniProt] synonym: "FAME" RELATED [ChEBI] synonym: "Fatty acid methyl ester" EXACT [KEGG_COMPOUND] synonym: "fatty acid methyl esters" RELATED [ChEBI] xref: KEGG:C03395 xref: MetaCyc:Fatty-acid-methyl-esters xref: Wikipedia:Fatty_acid_methyl_ester is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:35748 ! fatty acid ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC([*])=O" xsd:string [Term] id: CHEBI:49900 name: arsenous acid namespace: chebi_ontology alt_id: CHEBI:22635 alt_id: CHEBI:49899 def: "An arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom." [] subset: 3_STAR synonym: "[As(OH)3]" RELATED [IUPAC] synonym: "Arsenic trioxide" RELATED [KEGG_COMPOUND] synonym: "arsenous acid" EXACT [ChEBI] synonym: "arsenous acid" EXACT [IUPAC] synonym: "arsorous acid" RELATED [IUPAC] synonym: "As(OH)3" RELATED [IUPAC] synonym: "H3AsO3" RELATED [IUPAC] synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC] synonym: "TRIHYDROXYARSENITE(III)" RELATED [PDBeChem] synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:1327-53-3 {source="KEGG COMPOUND"} xref: CAS:13464-58-9 {source="ChemIDplus"} xref: DrugBank:DB04456 xref: Gmelin:1397624 {source="Gmelin"} xref: KEGG:C06697 xref: KEGG:C13619 xref: KEGG:D02106 xref: PDBeChem:TAS xref: UM-BBD_compID:c0532 {source="UM-BBD"} is_a: CHEBI:33407 ! arsenic oxoacid relationship: is_conjugate_acid_of CHEBI:29242 ! arsenite(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O3/c2-1(3)4/h2-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GCPXMJHSNVMWNM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "125.94362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.92981" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[As](O)O" xsd:string [Term] id: CHEBI:49976 name: zinc dichloride is_a: CHEBI:27364 ! zinc molecular entity is_a: CHEBI:36093 ! inorganic chloride [Term] id: CHEBI:4998 name: fenarimol namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-fenarimol. A sterol demethylation inhibitor, it is used as a fungicide for the treatment of blackspot, mildew and rust in tomatoes, peppers and melons, but is not approved for use within the European Union." [] subset: 3_STAR synonym: "(+-)-2,4'-dichloro-alpha-(pyrimidin-5-yl)benzhydryl alcohol" RELATED [ChemIDplus] synonym: "(+-)-fenarimol" RELATED [HMDB] synonym: "(2-chlorophenyl)-alpha-(4-chlorophenyl)-5-pyrimidinemethanol" RELATED [NIST_Chemistry_WebBook] synonym: "(RS)-2,4'-dichloro-alpha-(pyrimidin-5-yl)benzhydryl alcohol" RELATED [Alan_Wood's_Pesticides] synonym: "2,4'-dichloro-alpha(pyrimidin-5-yl)benzhydryl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-(2-chlorophenyl)-alpha-(4-chlorophenyl)-5-pyrimidinemethanol" RELATED [Alan_Wood's_Pesticides] synonym: "EL 222" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "fenarimol" EXACT [ChEBI] synonym: "rac-(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol" EXACT IUPAC_NAME [IUPAC] synonym: "rac-(R)-(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol" RELATED [Alan_Wood's_Pesticides] synonym: "rac-fenarimol" RELATED [ChEBI] synonym: "Rimidin" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Rubigan" RELATED BRAND_NAME [NIST_Chemistry_WebBook] xref: CAS:60168-88-9 {source="ChemIDplus"} xref: CAS:60168-88-9 {source="NIST Chemistry WebBook"} xref: CAS:60168-88-9 {source="KEGG COMPOUND"} xref: CAS:60168-88-9 {source="Alan Wood's Pesticides"} xref: HMDB:HMDB0040599 xref: KEGG:C11226 xref: Patent:US3818009 xref: Patent:US3869456 xref: Patent:US3887708 xref: Pesticides:fenarimol {source="Alan Wood's Pesticides"} xref: PMID:12146625 {source="Europe PMC"} xref: PMID:14700530 {source="Europe PMC"} xref: PMID:15866470 {source="Europe PMC"} xref: PMID:18372651 {source="Europe PMC"} xref: PMID:22955670 {source="Europe PMC"} xref: PMID:23664474 {source="Europe PMC"} xref: PMID:8637508 {source="Europe PMC"} xref: Reaxys:5972869 {source="Reaxys"} xref: Wikipedia:Fenarimol is_a: CHEBI:60911 ! racemate is_a: CHEBI:87207 ! pyrimidine fungicide relationship: has_part CHEBI:83688 ! (R)-fenarimol relationship: has_part CHEBI:83689 ! (S)-fenarimol relationship: has_role CHEBI:77884 ! EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor 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 "C17H12Cl2N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "331.19600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "330.03267" xsd:string [Term] id: CHEBI:5001 name: fenofibrate namespace: chebi_ontology def: "A chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring." [] subset: 3_STAR synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" RELATED [ChemIDplus] synonym: "Antara" RELATED BRAND_NAME [DrugBank] synonym: "Fenofibrate" EXACT [KEGG_COMPOUND] synonym: "Finofibrate" RELATED [DrugBank] synonym: "FNF" RELATED [DrugBank] synonym: "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate" RELATED [ChemIDplus] synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" RELATED [ChemIDplus] synonym: "Lipantil" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Lipofen" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Procetofen" RELATED [ChemIDplus] synonym: "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Tricor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Triglide" RELATED BRAND_NAME [KEGG_DRUG] xref: CAS:49562-28-9 {source="ChemIDplus"} xref: CAS:49562-28-9 {source="NIST Chemistry WebBook"} xref: Chemspider:3222 xref: Drug_Central:1152 {source="DrugCentral"} xref: DrugBank:DB01039 xref: HMDB:HMDB0015173 xref: KEGG:C07586 xref: KEGG:D00565 xref: LINCS:LSM-3107 xref: Patent:DE2250327 xref: Patent:US4058552 xref: PMID:17449930 {source="Europe PMC"} xref: PMID:18212815 {source="Europe PMC"} xref: PMID:23603800 {source="Europe PMC"} xref: PMID:32675219 {source="Europe PMC"} xref: PMID:33704429 {source="Europe PMC"} xref: PMID:34244236 {source="Europe PMC"} xref: PMID:34515330 {source="Europe PMC"} xref: Reaxys:2062462 {source="Reaxys"} xref: Wikipedia:Fenofibrate is_a: CHEBI:23135 ! chlorobenzophenone is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:35725 ! isopropyl ester is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:41308 ! benzophenone relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35679 ! antilipemic drug 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 "C20H21ClO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMTINGFKWWXKFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "360.83100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "360.11284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:50025 name: beta-pinene namespace: chebi_ontology alt_id: CHEBI:10438 alt_id: CHEBI:22853 def: "An isomer of pinene with an exocyclic double bond. It is a component of essential oils from many plants." [] subset: 3_STAR synonym: "2(10)-pinene" RELATED [ChemIDplus] synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" RELATED [NIST_Chemistry_WebBook] synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Pinene" EXACT [KEGG_COMPOUND] synonym: "beta-pinene" EXACT [UniProt] synonym: "nopinene" RELATED [NIST_Chemistry_WebBook] synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC] synonym: "pseudopinene" RELATED [NIST_Chemistry_WebBook] xref: CAS:127-91-3 {source="ChemIDplus"} xref: CAS:127-91-3 {source="KEGG COMPOUND"} xref: CAS:127-91-3 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0036560 xref: KEGG:C09882 xref: KNApSAcK:C00000816 xref: LIPID_MAPS_instance:LMPR0102120018 {source="LIPID MAPS"} xref: MetaCyc:CPD-3221 xref: PMID:23472478 {source="Europe PMC"} xref: PMID:23513734 {source="Europe PMC"} xref: PMID:23738469 {source="Europe PMC"} xref: PMID:24555296 {source="Europe PMC"} xref: Reaxys:1362266 {source="Reaxys"} xref: Wikipedia:Beta-pinene is_a: CHEBI:17187 ! pinene 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 "C10H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTARULDDTDQWMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "136.23404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "136.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC(=C)C1C2" xsd:string [Term] id: CHEBI:50047 name: organic amino compound namespace: chebi_ontology def: "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups." [] subset: 3_STAR synonym: "organic amino compounds" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:16134 ! ammonia relationship: has_role CHEBI:39142 ! Bronsted base property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:50075 name: dihydropyridine namespace: chebi_ontology subset: 3_STAR synonym: "dihydropyridine" EXACT [ChEBI] synonym: "dihydropyridines" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:5008 name: Fenoxaprop ethyl namespace: chebi_ontology subset: 2_STAR synonym: "Fenoxaprop ethyl" EXACT [KEGG_COMPOUND] xref: CAS:66441-23-4 {source="KEGG COMPOUND"} xref: KEGG:C11024 xref: PPDB:302 is_a: CHEBI:35618 ! aromatic ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H16ClNO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PQKBPHSEKWERTG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "361.777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "361.07170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1" xsd:string [Term] id: CHEBI:50081 name: oxygen halide namespace: chebi_ontology subset: 3_STAR synonym: "oxygen halide" EXACT [ChEBI] synonym: "oxygen halides" RELATED [ChEBI] is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:5009 name: fenoxycarb namespace: chebi_ontology def: "A carbamate ester that is the O-ethyl carbamate of 2-(4-phenoxyphenoxy)ethylamine." [] subset: 3_STAR synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" RELATED [ChemIDplus] synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" RELATED [ChemIDplus] synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "Fenoxycarb" EXACT [KEGG_COMPOUND] synonym: "Insegar" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" RELATED [ChemIDplus] synonym: "O-ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate" RELATED [ChEBI] xref: Beilstein:6932817 {source="Beilstein"} xref: CAS:72490-01-8 {source="ChemIDplus"} xref: CAS:72490-01-8 {source="KEGG COMPOUND"} xref: CAS:79127-80-3 {source="NIST Chemistry WebBook"} xref: KEGG:C11078 xref: Patent:CN103651557 xref: Patent:US4215135 xref: Pesticides:fenoxycarb {source="Alan Wood's Pesticides"} xref: PMID:19898762 {source="Europe PMC"} xref: PMID:2098484 {source="Europe PMC"} xref: PMID:2904969 {source="Europe PMC"} xref: PPDB:304 xref: Reaxys:6932817 {source="Reaxys"} xref: Wikipedia:Fenoxycarb is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:35618 ! aromatic ether relationship: has_functional_parent CHEBI:39264 ! 4-phenoxyphenol relationship: has_role CHEBI:24942 ! juvenile hormone mimic 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 "C17H19NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HJUFTIJOISQSKQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "301.33710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.13141" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" xsd:string [Term] id: CHEBI:50093 name: selenium coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "selenium coordination compounds" RELATED [ChEBI] synonym: "selenium coordination entities" RELATED [ChEBI] synonym: "selenium coordination entity" EXACT [ChEBI] is_a: CHEBI:26628 ! selenium molecular entity [Term] id: CHEBI:50094 name: sulfur coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "sulfur coordination compounds" RELATED [ChEBI] synonym: "sulfur coordination entities" RELATED [ChEBI] synonym: "sulfur coordination entity" EXACT [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:50096 name: sulfinyl halide namespace: chebi_ontology subset: 3_STAR synonym: "sulfinyl halide" EXACT [ChEBI] synonym: "sulfinyl halides" RELATED [ChEBI] is_a: CHEBI:37578 ! halide is_a: CHEBI:37784 ! sulfinic acid derivative relationship: has_part CHEBI:29822 ! sulfinyl group [Term] id: CHEBI:50099 name: (4-chloro-2-methylphenoxy)acetic acid namespace: chebi_ontology def: "A chlorophenoxyacetic acid that is (4-chlorophenoxy)acetic acid substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "((4-chloro-o-tolyl)oxy)acetic acid" RELATED [ChemIDplus] synonym: "(2-Methyl-4-chlorophenoxy)acetic acid" RELATED [KEGG_COMPOUND] synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-MCPA" RELATED [ChemIDplus] synonym: "2-Methyl-4-chlorophenoxyacetic acid" RELATED [ChemIDplus] synonym: "2-Methyl-4-chlorphenoxyessigsaeure" RELATED [ChemIDplus] synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Agroxone" RELATED BRAND_NAME [ChemIDplus] synonym: "MCP" RELATED [ChemIDplus] synonym: "MCPA" RELATED [ChemIDplus] xref: Beilstein:2051752 {source="Beilstein"} xref: CAS:94-74-6 {source="ChemIDplus"} xref: CAS:94-74-6 {source="NIST Chemistry WebBook"} xref: CAS:94-74-6 {source="KEGG COMPOUND"} xref: KEGG:C18528 xref: Patent:GB573479 xref: Patent:GB573510 xref: Patent:US274810 xref: Pesticides:mcpa {source="Alan Wood's Pesticides"} xref: PMID:15669026 {source="Europe PMC"} xref: PPDB:427 xref: Reaxys:2051752 {source="Reaxys"} xref: Wikipedia:MCPA is_a: CHEBI:23152 ! chlorophenoxyacetic acid is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H9ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WHKUVVPPKQRRBV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "200.61866" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "200.02402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc(Cl)ccc1OCC(O)=O" xsd:string [Term] id: CHEBI:50102 name: N-methyl-N-nitrosourea namespace: chebi_ontology alt_id: CHEBI:25565 alt_id: CHEBI:34843 alt_id: CHEBI:50101 def: "A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups." [] subset: 3_STAR synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" RELATED [NIST_Chemistry_WebBook] synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC] synonym: "1-nitroso-1-methylurea" RELATED [ChemIDplus] synonym: "Methylnitrosoharnstoff" RELATED [ChEBI] synonym: "Methylnitrosourea" RELATED [KEGG_COMPOUND] synonym: "methylnitrosouree" RELATED [ChemIDplus] synonym: "MNU" RELATED [ChemIDplus] synonym: "N-methyl-N-nitrosocarbamide" RELATED [ChemIDplus] synonym: "N-Methyl-N-nitrosoharnstoff" RELATED [ChEBI] synonym: "N-Methyl-N-nitrosourea" EXACT [KEGG_COMPOUND] synonym: "N-methyl-N-nitrosouree" RELATED [ChEBI] synonym: "N-nitroso-N-methylcarbamide" RELATED [NIST_Chemistry_WebBook] synonym: "N-Nitroso-N-methylharnstoff" RELATED [ChEBI] synonym: "N-nitroso-N-methylurea" RELATED [ChemIDplus] synonym: "N-nitroso-N-methyluree" RELATED [ChEBI] synonym: "N-nitrosomethylurea" RELATED [NIST_Chemistry_WebBook] synonym: "nitrosomethylurea" RELATED [NIST_Chemistry_WebBook] synonym: "NMH" RELATED [ChemIDplus] synonym: "NMU" RELATED [ChemIDplus] xref: Beilstein:1756040 {source="Beilstein"} xref: CAS:684-93-5 {source="KEGG COMPOUND"} xref: CAS:684-93-5 {source="NIST Chemistry WebBook"} xref: CAS:684-93-5 {source="ChemIDplus"} xref: KEGG:C14595 xref: PMID:11479921 {source="Europe PMC"} xref: PMID:12767522 {source="Europe PMC"} xref: PMID:15990165 {source="Europe PMC"} xref: PMID:19181008 {source="Europe PMC"} xref: PMID:24441676 {source="Europe PMC"} xref: PMID:6243984 {source="Europe PMC"} xref: PMID:8098217 {source="Europe PMC"} xref: PMID:8603364 {source="Europe PMC"} xref: Wikipedia:N-Methyl-N-nitrosourea is_a: CHEBI:76551 ! N-nitrosoureas relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5N3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZRKWMRDKSOPRRS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "103.08012" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "103.03818" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(N=O)C(N)=O" xsd:string [Term] id: CHEBI:50103 name: excitatory amino acid agonist namespace: chebi_ontology def: "An agent that binds to and activates excitatory amino acid receptors." [] subset: 3_STAR synonym: "excitatory amino acid agonists" RELATED [ChEBI] synonym: "excitatory amino acid receptor agonist" RELATED [ChEBI] synonym: "excitatory amino acid receptor agonists" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:50112 name: sex hormone namespace: chebi_ontology def: "Any hormone that is responsible for controlling sexual characteristics and reproductive function." [] subset: 3_STAR synonym: "Geschlechtshormon" RELATED [ChEBI] synonym: "Geschlechtshormone" RELATED [ChEBI] synonym: "hormone sexuelle" RELATED [ChEBI] synonym: "hormones sexuelles" RELATED [ChEBI] synonym: "sex hormones" RELATED [ChEBI] synonym: "Sexualhormon" RELATED [ChEBI] synonym: "Sexualhormone" RELATED [ChEBI] is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:50113 name: androgen namespace: chebi_ontology def: "A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors." [] subset: 3_STAR synonym: "Androgen" EXACT [ChEBI] synonym: "Androgene" RELATED [ChEBI] synonym: "androgene" RELATED [ChEBI] synonym: "androgenes" RELATED [ChEBI] synonym: "androgeno" RELATED [ChEBI] synonym: "androgenos" RELATED [ChEBI] synonym: "androgens" RELATED [ChEBI] is_a: CHEBI:50112 ! sex hormone [Term] id: CHEBI:50114 name: estrogen namespace: chebi_ontology def: "A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens." [] subset: 3_STAR synonym: "Estrogene" RELATED [ChEBI] synonym: "estrogene" RELATED [ChEBI] synonym: "estrogenes" RELATED [ChEBI] synonym: "estrogenes Hormon" RELATED [ChEBI] synonym: "estrogeno" RELATED [ChEBI] synonym: "estrogenos" RELATED [ChEBI] synonym: "estrogens" RELATED [ChEBI] synonym: "Oestrogen" RELATED [ChEBI] synonym: "oestrogen" RELATED [ChEBI] synonym: "Oestrogene" RELATED [ChEBI] synonym: "oestrogene" RELATED [ChEBI] synonym: "oestrogenes" RELATED [ChEBI] synonym: "oestrogens" RELATED [ChEBI] xref: Wikipedia:Estrogen is_a: CHEBI:50112 ! sex hormone [Term] id: CHEBI:50127 name: trifluoromethyl group namespace: chebi_ontology subset: 3_STAR synonym: "-CF3" RELATED [IUPAC] synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50491 ! haloalkyl group relationship: is_substituent_group_from CHEBI:38825 ! tetrafluoromethane relationship: is_substituent_group_from CHEBI:41550 ! fluoroform property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.00591" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "68.99521" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(F)(*)(F)F" xsd:string [Term] id: CHEBI:50137 name: mu-opioid receptor antagonist namespace: chebi_ontology def: "Any compound that exhibits antagonist activity at the mu-opioid receptor" [] subset: 3_STAR synonym: "mu-opioid antagonist" RELATED [ChEBI] synonym: "mu-opioid antagonists" RELATED [ChEBI] synonym: "mu-opioid receptor antagonists" RELATED [ChEBI] is_a: CHEBI:60599 ! mu-opioid agent is_a: CHEBI:60605 ! opioid receptor antagonist [Term] id: CHEBI:50139 name: heptan-3-one namespace: chebi_ontology def: "A dialkyl ketone with butyl and ethyl as the two alkyl groups." [] subset: 3_STAR synonym: "3-Heptanone" RELATED [ChemIDplus] synonym: "Aethylbutylketon" RELATED [ChemIDplus] synonym: "Butyl ethyl ketone" RELATED [ChemIDplus] synonym: "Ethyl n-butyl ketone" RELATED [ChemIDplus] synonym: "Ethyl-n-butyl ketone" RELATED [ChemIDplus] synonym: "Ethylbutylcetone" RELATED [ChemIDplus] synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "n-Butyl ethyl ketone" RELATED [ChemIDplus] xref: Beilstein:506161 {source="Beilstein"} xref: CAS:106-35-4 {source="ChemIDplus"} xref: CAS:106-35-4 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031482 xref: PMID:22284503 {source="Europe PMC"} xref: PMID:23870484 {source="Europe PMC"} xref: Reaxys:506161 {source="Reaxys"} xref: Wikipedia:3-Heptanone is_a: CHEBI:18044 ! dialkyl ketone relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:59163 ! biomarker property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGAZZOYFWWSOGK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.18546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC(=O)CC" xsd:string [Term] id: CHEBI:5014 name: fenvalerate namespace: chebi_ontology def: "A carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol." [] subset: 3_STAR synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" RELATED [ChemIDplus] synonym: "alpha-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI] synonym: "alpha-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate" RELATED [ChEBI] synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Fenvalerate" EXACT [KEGG_COMPOUND] synonym: "phenvalerate" RELATED [ChEBI] synonym: "Pydrin" RELATED [KEGG_COMPOUND] xref: Beilstein:2025982 {source="Beilstein"} xref: CAS:51630-58-1 {source="ChemIDplus"} xref: CAS:51630-58-1 {source="KEGG COMPOUND"} xref: KEGG:C10988 xref: KEGG:D07952 xref: PPDB:314 xref: Reaxys:2025982 {source="Reaxys"} xref: VSDB:314 is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:39345 ! 2-(4-chlorophenyl)-3-methylbutyric acid relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H22ClNO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NYPJDWWKZLNGGM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "419.89982" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "419.12882" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:50141 name: bronchoconstrictor agent namespace: chebi_ontology def: "A drug which causes a narrowing of the lumen of a bronchus or bronchiole." [] subset: 3_STAR synonym: "bronchoconstrictor agents" RELATED [ChEBI] synonym: "bronchoconstrictor drug" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50145 name: fenpropimorph namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-fenpropimorph. It is a systemic fungicide, used to control a variety of fungal diseases in cereal crops." [] subset: 3_STAR synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus] synonym: "(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC] synonym: "BAS 42100F" RELATED [ChemIDplus] synonym: "BAS 421F" RELATED [ChemIDplus] synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" RELATED [ChemIDplus] synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus] synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" RELATED [ChemIDplus] synonym: "fenpropimorph" EXACT [ChemIDplus] synonym: "fenpropimorph cis-form" RELATED [ChemIDplus] synonym: "fenpropimorphe" RELATED [ChemIDplus] synonym: "Forbel 750" RELATED BRAND_NAME [ChemIDplus] synonym: "Funbas" RELATED BRAND_NAME [ChemIDplus] synonym: "Mildofix" RELATED BRAND_NAME [ChemIDplus] synonym: "Mistral" RELATED BRAND_NAME [ChemIDplus] synonym: "Ro 14-3169/000" RELATED [ChemIDplus] xref: Beilstein:884767 {source="Beilstein"} xref: CAS:67564-91-4 {source="ChemIDplus"} xref: CAS:67564-91-4 {source="KEGG COMPOUND"} xref: KEGG:C18787 xref: Patent:EP0645458 xref: Pesticides:fenpropimorph {source="Alan Wood's Pesticides"} xref: PMID:1929324 {source="Europe PMC"} xref: PMID:21085999 {source="Europe PMC"} xref: PMID:22015243 {source="Europe PMC"} xref: PMID:3223956 {source="Europe PMC"} xref: PMID:3771458 {source="Europe PMC"} xref: PMID:8067730 {source="Europe PMC"} xref: Reaxys:8703752 {source="Reaxys"} xref: Reaxys:884767 {source="Reaxys"} xref: Wikipedia:Fenpropimorph is_a: CHEBI:60911 ! racemate is_a: CHEBI:87134 ! morpholine fungicide relationship: has_part CHEBI:50146 ! (S)-fenpropimorph relationship: has_part CHEBI:50147 ! (R)-fenpropimorph relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:83317 ! sterol biosynthesis inhibitor relationship: has_role CHEBI:83319 ! EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor 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 "C20H33NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.48210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.25621" xsd:string [Term] id: CHEBI:50146 name: (S)-fenpropimorph namespace: chebi_ontology def: "A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has S configuration." [] subset: 3_STAR synonym: "(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-fenpropimorph" RELATED [ChEBI] synonym: "(S)-cis-fenpropimorph" RELATED [ChEBI] xref: Beilstein:5340026 {source="Beilstein"} xref: Reaxys:5340026 {source="Reaxys"} is_a: CHEBI:50148 ! 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine relationship: is_enantiomer_of CHEBI:50147 ! (R)-fenpropimorph property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H33NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYAUSSKQMZRMAI-YESZJQIVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.48210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.25621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" xsd:string [Term] id: CHEBI:50147 name: (R)-fenpropimorph namespace: chebi_ontology def: "A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration." [] subset: 3_STAR synonym: "(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-cis-fenpropimorph" RELATED [ChEBI] xref: Beilstein:8152974 {source="Beilstein"} is_a: CHEBI:50148 ! 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine relationship: is_enantiomer_of CHEBI:50146 ! (S)-fenpropimorph property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H33NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYAUSSKQMZRMAI-ZACQAIPSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.48210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.25621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" xsd:string [Term] id: CHEBI:50148 name: 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine namespace: chebi_ontology def: "A member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a 3-(p-tert-butylphenyl)-2-methylpropyl group." [] subset: 3_STAR synonym: "4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine" EXACT IUPAC_NAME [IUPAC] synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:884766 {source="Beilstein"} xref: CAS:67306-03-0 {source="ChemIDplus"} xref: CAS:67306-03-0 {source="NIST Chemistry WebBook"} xref: Patent:DE2656747 is_a: CHEBI:38785 ! morpholines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H33NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RYAUSSKQMZRMAI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.48210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.25621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C" xsd:string [Term] id: CHEBI:5015 name: ferbam namespace: chebi_ontology def: "A dithiocarbamate salt that is the iron(III) salt of dimethyldithiocarbamic acid. Formerly used as a fungicide." [] subset: 3_STAR synonym: "Carbamate" RELATED BRAND_NAME [ChEBI] synonym: "Cormate" RELATED BRAND_NAME [ChemIDplus] synonym: "Eisendimethyldithiocarbamat" RELATED [ChemIDplus] synonym: "Ferbeck" RELATED BRAND_NAME [ChEBI] synonym: "Fermacide" RELATED BRAND_NAME [ChemIDplus] synonym: "Fermate" RELATED BRAND_NAME [ChemIDplus] synonym: "Ferradow" RELATED BRAND_NAME [ChemIDplus] synonym: "Ferric dimethyldithiocarbamate" RELATED [KEGG_COMPOUND] synonym: "Fuklasin" RELATED BRAND_NAME [ChemIDplus] synonym: "Hexaferb" RELATED BRAND_NAME [ChemIDplus] synonym: "Hokmate" RELATED BRAND_NAME [ChemIDplus] synonym: "iron(3+) dimethyldithiocarbamate" RELATED [ChEBI] synonym: "iron(3+) tris(dimethylcarbamodithioate)" EXACT IUPAC_NAME [IUPAC] synonym: "iron(III) dimethyldithiocarbamate" RELATED [ChEBI] synonym: "Karbam Black" RELATED BRAND_NAME [ChemIDplus] synonym: "Trifungol" RELATED BRAND_NAME [ChemIDplus] synonym: "Trimanzone" RELATED BRAND_NAME [ChemIDplus] synonym: "tris(N,N-dimethyldithiocarbamato)iron(III)" RELATED [ChemIDplus] xref: CAS:14484-64-1 {source="KEGG COMPOUND"} xref: CAS:14484-64-1 {source="NIST Chemistry WebBook"} xref: CAS:14484-64-1 {source="ChemIDplus"} xref: KEGG:C11223 xref: Patent:US1972961 xref: Pesticides:ferbam {source="Alan Wood's Pesticides"} xref: PMID:10536858 {source="Europe PMC"} xref: PMID:1237951 {source="Europe PMC"} xref: PMID:12395406 {source="Europe PMC"} xref: PMID:1258062 {source="Europe PMC"} xref: PMID:1270688 {source="Europe PMC"} xref: PMID:13022424 {source="Europe PMC"} xref: PMID:13368055 {source="Europe PMC"} xref: PMID:18966732 {source="Europe PMC"} xref: Reaxys:13243337 {source="Reaxys"} xref: Reaxys:3706105 {source="Reaxys"} is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:83060 ! dithiocarbamate salt relationship: has_functional_parent CHEBI:83061 ! dimethyldithiocarbamic acid relationship: has_part CHEBI:29034 ! iron(3+) relationship: has_part CHEBI:84293 ! dimethyldithiocarbamate 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 "C9H18FeN3S6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "416.49400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "415.91744" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C" xsd:string [Term] id: CHEBI:50160 name: steroid acid anion namespace: chebi_ontology def: "Any anion formed by loss of a proton from a steroid acid." [] subset: 3_STAR synonym: "steroid acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:47891 ! steroid acid [Term] id: CHEBI:50176 name: keratolytic drug namespace: chebi_ontology def: "A drug that softens, separates, and causes desquamation of the cornified epithelium or horny layer of skin. Keratolytic drugs are used to expose mycelia of infecting fungi or to treat corns, warts, and certain other skin diseases." [] subset: 3_STAR synonym: "desquamating agent" RELATED [ChEBI] synonym: "keratolytic agent" RELATED [ChEBI] synonym: "keratolytic drugs" RELATED [ChEBI] synonym: "skin-peeling agent" RELATED [ChEBI] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:50177 name: dermatologic drug namespace: chebi_ontology def: "A drug used to treat or prevent skin disorders or for the routine care of skin." [] subset: 3_STAR synonym: "dermatologic agent" RELATED [ChEBI] synonym: "dermatologic drugs" RELATED [ChEBI] synonym: "dermatological agent" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50183 name: P450 inhibitor namespace: chebi_ontology def: "An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances." [] subset: 3_STAR synonym: "CYP2D6 inhibitor" RELATED [ChEBI] synonym: "CYP2D6 inhibitors" RELATED [ChEBI] synonym: "cytochrome P450 inhibitor" RELATED [ChEBI] synonym: "cytochrome P450 inhibitors" RELATED [ChEBI] synonym: "P450 inhibitors" RELATED [ChEBI] is_a: CHEBI:76898 ! EC 1.14.14.1 (unspecific monooxygenase) inhibitor [Term] id: CHEBI:50188 name: provitamin namespace: chebi_ontology def: "A substance that can be converted into a vitamin by animal tissues." [] subset: 3_STAR synonym: "provitamins" RELATED [ChEBI] xref: Wikipedia:Provitamin is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50202 name: naringenin namespace: chebi_ontology def: "A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'." [] subset: 3_STAR synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT [] xref: Beilstein:280888 xref: LINCS:LSM-1927 xref: MetaCyc:Naringenin 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 "C15H12O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FTVWIRXFELQLPI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.25278" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.06847" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:50211 name: retinol namespace: chebi_ontology alt_id: CHEBI:15037 alt_id: CHEBI:26538 def: "A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified)." [] subset: 3_STAR synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "retinol" EXACT [UniProt] xref: LINCS:LSM-5317 xref: MetaCyc:Retinols is_a: CHEBI:134394 ! primary allylic alcohol is_a: CHEBI:26537 ! retinoid 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 "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" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPIPGXGPPPQFEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.45160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.22967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO" xsd:string [Term] id: CHEBI:50218 name: EC 3.1.4.* (phosphoric diester hydrolase) inhibitor namespace: chebi_ontology alt_id: CHEBI:76774 def: "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a phosphoric diester hydrolase (EC 3.1.4.*)." [] subset: 3_STAR synonym: "EC 3.1.4.* (phosphoric diester hydrolase) inhibitors" RELATED [ChEBI] synonym: "phosphodiesterase inhibitor" RELATED [ChEBI] synonym: "phosphodiesterase inhibitors" RELATED [ChEBI] synonym: "phosphoric diester hydrolase (EC 3.1.4.*) inhibitor" RELATED [ChEBI] synonym: "phosphoric diester hydrolase (EC 3.1.4.*) inhibitors" RELATED [ChEBI] synonym: "phosphoric diester hydrolase inhibitor" RELATED [ChEBI] synonym: "phosphoric diester hydrolase inhibitors" RELATED [ChEBI] is_a: CHEBI:76760 ! EC 3.1.* (ester hydrolase) inhibitor [Term] id: CHEBI:50247 name: antidote namespace: chebi_ontology def: "Any protective agent counteracting or neutralizing the action of poisons." [] subset: 3_STAR synonym: "antidotes" RELATED [ChEBI] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:50248 name: hematologic agent namespace: chebi_ontology def: "Drug that acts on blood and blood-forming organs and those that affect the hemostatic system." [] subset: 3_STAR synonym: "hematologic agents" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50249 name: anticoagulant namespace: chebi_ontology def: "An agent that prevents blood clotting." [] subset: 3_STAR synonym: "anticoagulante" RELATED [ChEBI] synonym: "anticoagulants" RELATED [ChEBI] is_a: CHEBI:50248 ! hematologic agent [Term] id: CHEBI:50264 name: thiazide namespace: chebi_ontology def: "Heterocyclic compound with sulfur and nitrogen in the ring." [] subset: 3_STAR synonym: "Thiazides" RELATED [ChEBI] synonym: "tiazidas" RELATED [ChEBI] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:50265 name: benzothiadiazine namespace: chebi_ontology def: "Heterocyclic compound of a ring with sulfur and two nitrogen atoms fused to a benzene ring. Members inhibit sodium-potassium-chloride symporters and are used as diuretics." [] subset: 3_STAR synonym: "Benzothiadiazines" RELATED [ChEBI] synonym: "benzothiadiazines" RELATED [ChEBI] is_a: CHEBI:50264 ! thiazide [Term] id: CHEBI:50266 name: prodrug namespace: chebi_ontology def: "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug." [] subset: 3_STAR synonym: "Prodrugs" RELATED [ChEBI] xref: PMID:23993918 {source="Europe PMC"} xref: PMID:23998799 {source="Europe PMC"} xref: PMID:24329110 {source="Europe PMC"} xref: PMID:24628402 {source="Europe PMC"} xref: PMID:24709544 {source="Europe PMC"} xref: PMID:25144792 {source="Europe PMC"} xref: PMID:25157234 {source="Europe PMC"} xref: PMID:25269430 {source="Europe PMC"} xref: PMID:25391982 {source="Europe PMC"} xref: PMID:25591121 {source="Europe PMC"} xref: PMID:25620096 {source="Europe PMC"} xref: PMID:25795057 {source="Europe PMC"} xref: PMID:26028253 {source="Europe PMC"} xref: PMID:26184144 {source="Europe PMC"} xref: PMID:28070577 {source="Europe PMC"} xref: PMID:28215138 {source="Europe PMC"} xref: PMID:28219047 {source="Europe PMC"} xref: PMID:28259775 {source="Europe PMC"} xref: PMID:28319647 {source="Europe PMC"} xref: PMID:28329729 {source="Europe PMC"} xref: PMID:28334528 {source="Europe PMC"} xref: Wikipedia:Prodrug is_a: CHEBI:136859 ! pro-agent is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50267 name: protective agent namespace: chebi_ontology def: "Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent." [] subset: 3_STAR synonym: "chemoprotectant" RELATED [ChEBI] synonym: "chemoprotectants" RELATED [ChEBI] synonym: "chemoprotective agent" RELATED [ChEBI] synonym: "chemoprotective agents" RELATED [ChEBI] synonym: "protective agents" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50268 name: GABA modulator namespace: chebi_ontology def: "A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act." [] subset: 3_STAR synonym: "GABA modulators" RELATED [ChEBI] is_a: CHEBI:38632 ! membrane transport modulator is_a: CHEBI:51374 ! GABA agent [Term] id: CHEBI:50276 name: EC 5.99.1.2 (DNA topoisomerase) inhibitor namespace: chebi_ontology def: "A topoisomerase inhibitor that inhibits the bacterial enzymes of the DNA topoisomerases, Type I class (EC 5.99.1.2) that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA." [] subset: 3_STAR synonym: "DNA topoisomerase inhibitor" RELATED [ChEBI] synonym: "DNA topoisomerase inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.2 (DNA topoisomerase) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.2 (topoisomerase I) inhibitor" RELATED [ChEBI] synonym: "EC 5.99.1.2 (topoisomerase I) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.2 inhibitor" RELATED [ChEBI] synonym: "EC 5.99.1.2 inhibitors" RELATED [ChEBI] synonym: "topoisomerase I (EC 5.99.1.2) inhibitor" RELATED [ChEBI] synonym: "topoisomerase I (EC 5.99.1.2) inhibitors" RELATED [ChEBI] synonym: "topoisomerase I inhibitor" RELATED [ChEBI] synonym: "topoisomerase I inhibitors" RELATED [ChEBI] synonym: "type I DNA topoisomerase inhibitor" RELATED [ChEBI] synonym: "type I DNA topoisomerase inhibitors" RELATED [ChEBI] is_a: CHEBI:70727 ! topoisomerase inhibitor [Term] id: CHEBI:50297 name: canonical nucleotide residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical nucleotide residues" RELATED [ChEBI] is_a: CHEBI:50319 ! nucleotide residue [Term] id: CHEBI:50298 name: canonical deoxyribonucleotide residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical deoxyribonucleotide residues" RELATED [ChEBI] is_a: CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:50299 name: canonical ribonucleotide residue namespace: chebi_ontology subset: 3_STAR synonym: "canonical ribonucleotide residues" RELATED [ChEBI] is_a: CHEBI:50297 ! canonical nucleotide residue [Term] id: CHEBI:50305 name: podophyllotoxin namespace: chebi_ontology alt_id: CHEBI:45070 alt_id: CHEBI:8280 def: "An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts." [] subset: 3_STAR synonym: "(-)-podophyllotoxin" RELATED [ChEBI] synonym: "(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC] synonym: "9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE" RELATED [PDBeChem] synonym: "Condylox" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Podofilox" RELATED [ChemIDplus] synonym: "Podophyllinic acid lactone" RELATED [ChemIDplus] synonym: "Podophyllotoxin" EXACT [KEGG_COMPOUND] synonym: "Podophyllotoxin 7" RELATED BRAND_NAME [DrugBank] synonym: "PPT" RELATED [ChEBI] xref: CAS:518-28-5 {source="KEGG COMPOUND"} xref: CAS:518-28-5 {source="ChemIDplus"} xref: Drug_Central:3481 {source="DrugCentral"} xref: DrugBank:DB01179 xref: HMDB:HMDB0031452 xref: KEGG:C10874 xref: KEGG:D05529 xref: KNApSAcK:C00000610 xref: LINCS:LSM-3055 xref: PDBeChem:POD xref: PMID:15803102 {source="Europe PMC"} xref: PMID:22621772 {source="Europe PMC"} xref: PMID:23161544 {source="Europe PMC"} xref: PMID:23798883 {source="Europe PMC"} xref: PMID:8112825 {source="Europe PMC"} xref: Reaxys:99163 {source="Reaxys"} xref: Wikipedia:Podophyllotoxin is_a: CHEBI:25036 ! lignan is_a: CHEBI:50307 ! furonaphthodioxole relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:61951 ! microtubule-destabilising 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 "C22H22O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YJGVMLPVUAXIQN-XVVDYKMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "414.40530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "414.13147" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O" xsd:string [Term] id: CHEBI:50307 name: furonaphthodioxole namespace: chebi_ontology subset: 3_STAR synonym: "furonaphthodioxole" EXACT [ChEBI] synonym: "furonaphthodioxoles" RELATED [ChEBI] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38163 ! organic heterotetracyclic compound [Term] id: CHEBI:50312 name: onium compound namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:50313 name: onium cation namespace: chebi_ontology def: "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families." [] subset: 3_STAR synonym: "onium cations" EXACT IUPAC_NAME [IUPAC] synonym: "onium cations" RELATED [ChEBI] synonym: "onium ion" RELATED [ChEBI] synonym: "onium ions" RELATED [ChEBI] is_a: CHEBI:50312 ! onium compound [Term] id: CHEBI:50314 name: fluoronium namespace: chebi_ontology subset: 3_STAR synonym: "[FH2](+)" RELATED [ChEBI] synonym: "fluoranium" EXACT IUPAC_NAME [IUPAC] synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC] synonym: "H2F(+)" RELATED [IUPAC] is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_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 "FH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/FH2/h1H2/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNESUKSMQODWNS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "21.01428" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "21.01350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][F+][H]" xsd:string [Term] id: CHEBI:50315 name: chloronium namespace: chebi_ontology subset: 3_STAR synonym: "[ClH2](+)" RELATED [IUPAC] synonym: "chloranium" EXACT IUPAC_NAME [IUPAC] synonym: "chloronium" EXACT IUPAC_NAME [IUPAC] synonym: "H2Cl(+)" RELATED [IUPAC] xref: Gmelin:331 {source="Gmelin"} is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:17883 ! hydrogen chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH2/h1H2/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IGJWHVUMEJASKV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "37.46858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "36.98395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Cl+][H]" xsd:string [Term] id: CHEBI:50316 name: bromonium namespace: chebi_ontology subset: 3_STAR synonym: "[BrH2](+)" RELATED [ChEBI] synonym: "bromanium" EXACT IUPAC_NAME [IUPAC] synonym: "bromonium" EXACT IUPAC_NAME [IUPAC] synonym: "H2Br(+)" RELATED [IUPAC] xref: Gmelin:719134 {source="Gmelin"} is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_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 "BrH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/BrH2/h1H2/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWNNBBVLEFUBNE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.91988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.93344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][Br+][H]" xsd:string [Term] id: CHEBI:50319 name: nucleotide residue namespace: chebi_ontology subset: 3_STAR synonym: "nucleotide residues" RELATED [ChEBI] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:50320 name: nucleoside residue namespace: chebi_ontology subset: 3_STAR synonym: "nucleoside residues" RELATED [ChEBI] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:50325 name: proteinogenic amino-acid side-chain group namespace: chebi_ontology def: "A univalent organyl group obtained by cleaving the bond from C-2 to the side chain of a proteinogenic amino-acid." [] subset: 3_STAR synonym: "canonical amino-acid side-chain" RELATED [ChEBI] synonym: "canonical amino-acid side-chains" RELATED [ChEBI] synonym: "proteinogenic amino-acid side-chain" RELATED [ChEBI] synonym: "proteinogenic amino-acid side-chain groups" RELATED [ChEBI] synonym: "proteinogenic amino-acid side-chains" RELATED [ChEBI] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:50326 name: sulfanylmethyl group namespace: chebi_ontology subset: 3_STAR synonym: "-CH2-SH" RELATED [IUPAC] synonym: "cysteine side-chain" RELATED [ChEBI] synonym: "HS-CH2-" RELATED [IUPAC] synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.10052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.99555" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "SC*" xsd:string [Term] id: CHEBI:50329 name: 2-carboxyethyl group namespace: chebi_ontology subset: 3_STAR synonym: "2-carboxyethyl" EXACT IUPAC_NAME [IUPAC] synonym: "glutamic acid side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.07060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.02895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CC(=O)O)*" xsd:string [Term] id: CHEBI:50331 name: 3-amino-3-oxopropyl group namespace: chebi_ontology subset: 3_STAR synonym: "3-amino-3-oxopropyl" EXACT IUPAC_NAME [IUPAC] synonym: "glutamine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.08588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.04494" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CC(=O)N)*" xsd:string [Term] id: CHEBI:50335 name: organic nitrogen anion namespace: chebi_ontology subset: 3_STAR synonym: "organic nitrogen anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:50336 name: 4-hydroxybenzyl group namespace: chebi_ontology subset: 3_STAR synonym: "4-hydroxybenzyl" EXACT IUPAC_NAME [IUPAC] synonym: "tyrosine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "107.12988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "107.04969" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C*)C=CC(=C1)O" xsd:string [Term] id: CHEBI:50338 name: 1H-imidazol-4-ylmethyl group namespace: chebi_ontology subset: 3_STAR synonym: "1H-imidazol-4-ylmethyl" EXACT IUPAC_NAME [IUPAC] synonym: "histidine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.09598" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "81.04527" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*CC=1N=CNC1" xsd:string [Term] id: CHEBI:50339 name: 4-aminobutyl group namespace: chebi_ontology subset: 3_STAR synonym: "4-aminobutyl" EXACT IUPAC_NAME [IUPAC] synonym: "lysine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:43799 ! butan-1-amine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.12894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.08132" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC*" xsd:string [Term] id: CHEBI:50340 name: 3-carbamimidamidopropyl group namespace: chebi_ontology subset: 3_STAR synonym: "3-(carbamimidoylamino)propyl" RELATED [IUPAC] synonym: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC] synonym: "3-guanidinopropyl" RELATED [ChEBI] synonym: "arginine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.14242" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08747" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NCCC*" xsd:string [Term] id: CHEBI:50344 name: avermectin namespace: chebi_ontology def: "Any of the macrolides obtained as fermentation products from the bacterium Streptomyces avermitilis and consisting of a 16-membered macrocyclic backbone that is fused both benzofuran and spiroketal functions and contains a disaccharide substituent. They have significant anthelmintic and insecticidal properties." [] subset: 3_STAR synonym: "avermectin" EXACT [ChEBI] synonym: "avermectins" RELATED [ChEBI] xref: PMID:22039784 {source="Europe PMC"} xref: PMID:22039799 {source="Europe PMC"} xref: PMID:22542398 {source="Europe PMC"} xref: PMID:23165468 {source="Europe PMC"} xref: PMID:8688633 {source="Europe PMC"} xref: Wikipedia:Avermectin is_a: CHEBI:25106 ! macrolide is_a: CHEBI:59779 ! cyclic ketal relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:50351 name: cyclopropanecarboxylate ester namespace: chebi_ontology def: "A carboxylic ester resulting from the formal condensation of the hydroxy group of an alcohol or phenol with the carboxy group of cyclopropanecarboxylic acid or its substituted derivatives." [] subset: 3_STAR synonym: "cyclopropanecarboxylate ester" EXACT [ChEBI] synonym: "cyclopropanecarboxylate esters" RELATED [ChEBI] synonym: "cyclopropanecarboxylic ester" RELATED [ChEBI] synonym: "cyclopropanecarboxylic esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:23500 ! cyclopropanecarboxylic acid [Term] id: CHEBI:50358 name: pantoprazole(1-) namespace: chebi_ontology subset: 3_STAR synonym: "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5363425 {source="Beilstein"} is_a: CHEBI:22715 ! benzimidazoles relationship: is_conjugate_base_of CHEBI:7915 ! pantoprazole property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14F2N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEYBXKVTQOEUTP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "382.36299" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "382.06786" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" xsd:string [Term] id: CHEBI:50366 name: 6-methylprednisolone namespace: chebi_ontology subset: 3_STAR synonym: "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [ChEBI] synonym: "11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:7113955 {source="Beilstein"} is_a: CHEBI:139590 ! primary alpha-hydroxy ketone is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:77166 ! 3-oxo-Delta(1),Delta(4)-steroid relationship: has_functional_parent CHEBI:8378 ! prednisolone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHRSUDSXCMQTMA-UWKORSIYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "374.47060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "374.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12" xsd:string [Term] id: CHEBI:50367 name: taxane diterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "taxane diterpenoid" EXACT [ChEBI] synonym: "taxane diterpenoids" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid relationship: has_parent_hydride CHEBI:36064 ! taxane [Term] id: CHEBI:50370 name: parasympatholytic namespace: chebi_ontology def: "Any cholinergic antagonist that inhibits the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the muscarinic antagonists." [] subset: 3_STAR synonym: "parasympatholytics" RELATED [ChEBI] is_a: CHEBI:48873 ! cholinergic antagonist [Term] id: CHEBI:50390 name: EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor namespace: chebi_ontology def: "An EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor that interferes with the action of NAD(P)H dehydrogenase (quinone), EC 1.6.5.2." [] subset: 3_STAR synonym: "dehydrogenase, reduced nicotinamide adenine dinucleotide (phosphate, quinone) inhibitor" RELATED [ChEBI] synonym: "dehydrogenase, reduced nicotinamide adenine dinucleotide (phosphate, quinone) inhibitors" RELATED [ChEBI] synonym: "diaphorase inhibitor" RELATED [ChEBI] synonym: "diaphorase inhibitors" RELATED [ChEBI] synonym: "DT diaphorase inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.2 (NAD(P)H dehydrogenase (quinone)) inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.2 (NAD(P)H dehydrogenase (quinone)) inhibitors" RELATED [ChEBI] synonym: "EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitors" RELATED [ChEBI] synonym: "EC 1.6.5.2 inhibitor" RELATED [ChEBI] synonym: "EC 1.6.5.2 inhibitors" RELATED [ChEBI] synonym: "flavoprotein NAD(P)H-quinone reductase inhibitor" RELATED [ChEBI] synonym: "flavoprotein NAD(P)H-quinone reductase inhibitors" RELATED [ChEBI] synonym: "menadione oxidoreductase inhibitor" RELATED [ChEBI] synonym: "menadione oxidoreductase inhibitors" RELATED [ChEBI] synonym: "menadione reductase inhibitor" RELATED [ChEBI] synonym: "menadione reductase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase (quinone) (EC 1.6.5.2) inhibitor" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase (quinone) (EC 1.6.5.2) inhibitors" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase (quinone) inhibitor" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase (quinone) inhibitors" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H menadione reductase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H menadione reductase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H-quinone dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H-quinone dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H-quinone oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H-quinone oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H2 dehydrogenase (quinone) inhibitor" RELATED [ChEBI] synonym: "NAD(P)H2 dehydrogenase (quinone) inhibitors" RELATED [ChEBI] synonym: "NAD(P)H: menadione oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H: menadione oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H:(quinone-acceptor)oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H:(quinone-acceptor)oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NAD(P)H:quinone oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NAD(P)H:quinone oxidoreductase inhibitors" RELATED [ChEBI] synonym: "NADH-menadione reductase inhibitor" RELATED [ChEBI] synonym: "NADH-menadione reductase inhibitors" RELATED [ChEBI] synonym: "naphthoquinone reductase inhibitor" RELATED [ChEBI] synonym: "naphthoquinone reductase inhibitors" RELATED [ChEBI] synonym: "NQO1 inhibitor" RELATED [ChEBI] synonym: "NQO1 inhibitors" RELATED [ChEBI] synonym: "p-benzoquinone reductase inhibitor" RELATED [ChEBI] synonym: "p-benzoquinone reductase inhibitors" RELATED [ChEBI] synonym: "phylloquinone reductase inhibitor" RELATED [ChEBI] synonym: "phylloquinone reductase inhibitors" RELATED [ChEBI] synonym: "QR1 inhibitor" RELATED [ChEBI] synonym: "QR1 inhibitors" RELATED [ChEBI] synonym: "quinone reductase inhibitor" RELATED [ChEBI] synonym: "quinone reductase inhibitors" RELATED [ChEBI] synonym: "reduced NAD(P)H dehydrogenase inhibitor" RELATED [ChEBI] synonym: "reduced NAD(P)H dehydrogenase inhibitors" RELATED [ChEBI] synonym: "reduced nicotinamide-adenine dinucleotide (phosphate) dehydrogenase inhibitor" RELATED [ChEBI] synonym: "reduced nicotinamide-adenine dinucleotide (phosphate) dehydrogenase inhibitors" RELATED [ChEBI] synonym: "viologen accepting pyridine nucleotide oxidoreductase inhibitor" RELATED [ChEBI] synonym: "viologen accepting pyridine nucleotide oxidoreductase inhibitors" RELATED [ChEBI] synonym: "vitamin K reductase inhibitor" RELATED [ChEBI] synonym: "vitamin K reductase inhibitors" RELATED [ChEBI] synonym: "vitamin-K reductase inhibitor" RELATED [ChEBI] synonym: "vitamin-K reductase inhibitors" RELATED [ChEBI] is_a: CHEBI:76866 ! EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor [Term] id: CHEBI:50393 name: warfarin(1-) namespace: chebi_ontology def: "A racemate comprising equal amounts of (R)- and (S)-warfarin(1-)." [] subset: 3_STAR synonym: "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:87743 ! (R)-warfarin(1-) relationship: has_part CHEBI:87744 ! (S)-warfarin(1-) relationship: is_conjugate_base_of CHEBI:10033 ! warfarin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H15O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.321" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "307.09703" xsd:string [Term] id: CHEBI:50401 name: cholestanoid namespace: chebi_ontology def: "Any steroid based on a cholestane skeleton and its derivatives." [] subset: 3_STAR synonym: "cholestanoids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35516 ! cholestane [Term] id: CHEBI:50402 name: androstanoid namespace: chebi_ontology def: "Any steroid based on an androstane skeleton and its derivatives." [] subset: 3_STAR synonym: "androstanoids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35509 ! androstane [Term] id: CHEBI:50404 name: lipoprotein cholesterol namespace: chebi_ontology def: "Cholesterol esters and free cholesterol which are contained in or bound to lipoproteins." [] subset: 3_STAR is_a: CHEBI:50401 ! cholestanoid [Term] id: CHEBI:50406 name: probe namespace: chebi_ontology def: "A role played by a molecular entity used to study the microscopic environment." [] subset: 3_STAR is_a: CHEBI:33232 ! application [Term] id: CHEBI:50407 name: acid-base indicator namespace: chebi_ontology def: "An acid or base which exhibits a colour change on neutralization by the basic or acidic titrant at or near the equivalence point of a titration." [] subset: 3_STAR synonym: "acid-base indicator" EXACT IUPAC_NAME [IUPAC] synonym: "indicador acido-base" RELATED [IUPAC] synonym: "indicateur acide-base" RELATED [IUPAC] synonym: "Saeure-Base-Indikator" RELATED [ChEBI] synonym: "Saeure-Base-Indikatoren" RELATED [ChEBI] is_a: CHEBI:50410 ! colour indicator [Term] id: CHEBI:50408 name: visual indicator namespace: chebi_ontology def: "Anything used in a scientific experiment that gives a visual change to indicate the presence of a substance or quality, change in a body, etc." [] subset: 3_STAR synonym: "indicador visual" RELATED [IUPAC] synonym: "indicateur visuel" RELATED [IUPAC] synonym: "visual indicator" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:47867 ! indicator [Term] id: CHEBI:50410 name: colour indicator namespace: chebi_ontology subset: 3_STAR synonym: "colour indicator" EXACT IUPAC_NAME [IUPAC] synonym: "indicador de color" RELATED [IUPAC] synonym: "indicateur colore" RELATED [IUPAC] synonym: "indicateurs colores" RELATED [ChEBI] is_a: CHEBI:50408 ! visual indicator [Term] id: CHEBI:50411 name: one-colour indicator namespace: chebi_ontology def: "A colour indicator that is colourless on one side of the transition interval." [] subset: 3_STAR synonym: "indicador monocolor" RELATED [IUPAC] synonym: "indicador monocromico" RELATED [IUPAC] synonym: "indicateur monocolore" RELATED [IUPAC] synonym: "one-colour indicator" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50410 ! colour indicator [Term] id: CHEBI:50414 name: methylpyridine namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26421 ! pyridines 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/mass "93.127" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.05785" xsd:string [Term] id: CHEBI:50415 name: 2-methylpyridine namespace: chebi_ontology alt_id: CHEBI:32545 alt_id: CHEBI:34297 def: "A methylpyridine carrying a methyl substituent at position 2." [] subset: 3_STAR synonym: "2-Mepy" RELATED [IUPAC] synonym: "2-Methylpyridine" EXACT [KEGG_COMPOUND] synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC] synonym: "2-picoline" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-picoline" RELATED [NIST_Chemistry_WebBook] synonym: "o-methylpyridine" RELATED [NIST_Chemistry_WebBook] synonym: "o-picoline" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:104581 {source="Beilstein"} xref: CAS:109-06-8 {source="ChemIDplus"} xref: CAS:109-06-8 {source="NIST Chemistry WebBook"} xref: CAS:109-06-8 {source="KEGG COMPOUND"} xref: Gmelin:2639 {source="Gmelin"} xref: KEGG:C14447 xref: PMID:21359348 {source="Europe PMC"} xref: PMID:23290448 {source="Europe PMC"} xref: Reaxys:104581 {source="Reaxys"} xref: Wikipedia:2-methylpyridine is_a: CHEBI:50414 ! methylpyridine 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/c1-6-4-2-3-5-7-6/h2-5H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSKHPKMHTQYZBB-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 "Cc1ccccn1" xsd:string [Term] id: CHEBI:50424 name: acrylate ester namespace: chebi_ontology subset: 3_STAR synonym: "2-propenoate ester" RELATED [ChEBI] synonym: "2-propenoate esters" RELATED [ChEBI] synonym: "acrylate esters" RELATED [ChEBI] synonym: "prop-2-enoate ester" RELATED [ChEBI] synonym: "prop-2-enoate esters" RELATED [ChEBI] is_a: CHEBI:51702 ! enoate ester [Term] id: CHEBI:50427 name: platelet aggregation inhibitor namespace: chebi_ontology def: "A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system." [] subset: 3_STAR synonym: "platelet aggregation inhibitors" RELATED [ChEBI] is_a: CHEBI:50248 ! hematologic agent [Term] id: CHEBI:50448 name: naphthylamine namespace: chebi_ontology def: "A primary arylamine that is naphthalene substituted by an amino group at unspecified position." [] subset: 3_STAR synonym: "Aminonaphthalin" RELATED [ChEBI] synonym: "naftilamina" RELATED [ChEBI] synonym: "naphthalenamine" EXACT IUPAC_NAME [IUPAC] synonym: "Naphthylamin" RELATED [ChEBI] is_a: CHEBI:38034 ! aminonaphthalene 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 "C10H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.07350" xsd:string [Term] id: CHEBI:50450 name: 1-naphthylamine namespace: chebi_ontology alt_id: CHEBI:34098 alt_id: CHEBI:50449 def: "A naphthylamine that is naphthalene substituted by an amino group at position 1." [] subset: 3_STAR synonym: "1-aminonaphthalene" RELATED [ChemIDplus] synonym: "1-naftilamina" RELATED [ChemIDplus] synonym: "1-naphthalamine" RELATED [ChemIDplus] synonym: "1-naphthalenamine" RELATED [NIST_Chemistry_WebBook] synonym: "1-Naphthylamin" RELATED [ChemIDplus] synonym: "1-Naphthylamine" EXACT [KEGG_COMPOUND] synonym: "alpha-aminonaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-naphthylamine" RELATED [NIST_Chemistry_WebBook] synonym: "naphthalen-1-amine" EXACT IUPAC_NAME [IUPAC] synonym: "naphthalen-1-ylamine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:386133 {source="Beilstein"} xref: CAS:134-32-7 {source="ChemIDplus"} xref: CAS:134-32-7 {source="NIST Chemistry WebBook"} xref: CAS:134-32-7 {source="KEGG COMPOUND"} xref: Gmelin:165496 {source="Gmelin"} xref: KEGG:C14790 xref: PMID:23706116 {source="Europe PMC"} xref: PMID:24735928 {source="Europe PMC"} xref: Reaxys:386133 {source="Reaxys"} xref: Wikipedia:1-Naphthylamine is_a: CHEBI:50448 ! naphthylamine 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 "C10H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RUFPHBVGCFYCNW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "143.18520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "143.07350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1cccc2ccccc12" xsd:string [Term] id: CHEBI:50462 name: citronellol namespace: chebi_ontology def: "A monoterpenoid that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7." [] subset: 3_STAR synonym: "2,3-Dihydrogeraniol" RELATED [NIST_Chemistry_WebBook] synonym: "2,6-Dimethyl-2-octen-8-ol" RELATED [ChemIDplus] synonym: "3,7-Dimethyl-6-octen-1-ol" RELATED [ChemIDplus] synonym: "3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "beta-Citronellol" RELATED [NIST_Chemistry_WebBook] synonym: "Cephrol" RELATED [NIST_Chemistry_WebBook] synonym: "Elenol" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1362474 {source="Beilstein"} xref: CAS:106-22-9 {source="ChemIDplus"} xref: CAS:106-22-9 {source="NIST Chemistry WebBook"} xref: PMID:20964319 {source="Europe PMC"} xref: Reaxys:1362474 {source="Reaxys"} xref: Wikipedia:Citronellol is_a: CHEBI:25409 ! monoterpenoid 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 "C10H20O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QMVPMAAFGQKVCJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "156.26520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "156.15142" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(CCO)CCC=C(C)C" xsd:string [Term] id: CHEBI:50471 name: primary arylamine namespace: chebi_ontology def: "A primary amine formally derived from ammonia by replacing one hydrogen atom by an aryl group. R-NH2 where R is an aryl group." [] subset: 3_STAR synonym: "an arylamine" RELATED [UniProt] synonym: "primary arylamine" EXACT [ChEBI] is_a: CHEBI:32877 ! primary amine is_a: CHEBI:33860 ! aromatic amine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2NR" 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 "[H]N(*)[H]" xsd:string [Term] id: CHEBI:50477 name: butyrate ester namespace: chebi_ontology alt_id: CHEBI:87655 def: "Any carboxylic ester where the carboxylic acid component is butyric acid." [] subset: 3_STAR synonym: "a butanoate ester" RELATED [UniProt] synonym: "butanoate ester" RELATED [ChEBI] synonym: "butanoate esters" RELATED [ChEBI] synonym: "butyrate ester" EXACT [ChEBI] synonym: "butyrate esters" RELATED [ChEBI] synonym: "n-butanoate ester" RELATED [ChEBI] synonym: "n-butyrate ester" RELATED [ChEBI] xref: PMID:23383323 {source="SUBMITTER"} is_a: CHEBI:35748 ! fatty acid ester relationship: has_functional_parent CHEBI:30772 ! butyric acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "87.097" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "87.04460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC(=O)O[*]" xsd:string [Term] id: CHEBI:50491 name: haloalkyl group namespace: chebi_ontology def: "A group derived from a haloalkane by removal of a hydrogen atom." [] subset: 3_STAR synonym: "haloalkyl groups" RELATED [ChEBI] is_a: CHEBI:33249 ! organyl group [Term] id: CHEBI:50492 name: thiocarbonyl compound namespace: chebi_ontology def: "Any compound containing the thiocarbonyl group, C=S." [] subset: 3_STAR synonym: "thiocarbonyl compounds" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound relationship: has_part CHEBI:30256 ! thiocarbonyl group [Term] id: CHEBI:50502 name: EC 2.5.1.15 (dihydropteroate synthase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dihydropteroate synthase (EC 2.5.1.15), an enzyme that catalyzes the formation of dihydropteroate from p-aminobenzoic acid and dihydropteridine-hydroxymethyl-pyrophosphate." [] subset: 3_STAR synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitor" RELATED [ChEBI] synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitors" RELATED [ChEBI] synonym: "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitor" RELATED [ChEBI] synonym: "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitors" RELATED [ChEBI] synonym: "7,8-dihydropteroate synthase inhibitor" RELATED [ChEBI] synonym: "7,8-dihydropteroate synthase inhibitors" RELATED [ChEBI] synonym: "7,8-dihydropteroate synthetase inhibitor" RELATED [ChEBI] synonym: "7,8-dihydropteroate synthetase inhibitors" RELATED [ChEBI] synonym: "7,8-dihydropteroic acid synthetase inhibitor" RELATED [ChEBI] synonym: "7,8-dihydropteroic acid synthetase inhibitors" RELATED [ChEBI] synonym: "DHPS inhibitor" RELATED [ChEBI] synonym: "DHPS inhibitors" RELATED [ChEBI] synonym: "dihydropteroate diphosphorylase inhibitor" RELATED [ChEBI] synonym: "dihydropteroate diphosphorylase inhibitors" RELATED [ChEBI] synonym: "dihydropteroate pyrophosphorylase inhibitor" RELATED [ChEBI] synonym: "dihydropteroate pyrophosphorylase inhibitors" RELATED [ChEBI] synonym: "dihydropteroate synthase (EC 2.5.1.15) inhibitor" RELATED [ChEBI] synonym: "dihydropteroate synthase (EC 2.5.1.15) inhibitors" RELATED [ChEBI] synonym: "dihydropteroate synthase inhibitor" RELATED [ChEBI] synonym: "dihydropteroate synthase inhibitors" RELATED [ChEBI] synonym: "dihydropteroate synthetase inhibitor" RELATED [ChEBI] synonym: "dihydropteroate synthetase inhibitors" RELATED [ChEBI] synonym: "dihydropteroic synthetase inhibitor" RELATED [ChEBI] synonym: "dihydropteroic synthetase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.15 (dihydropteroate synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.15 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.15 inhibitors" RELATED [ChEBI] xref: Wikipedia:Dihydropteroate_synthase_inhibitor is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:50503 name: laxative namespace: chebi_ontology def: "An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic." [] subset: 3_STAR synonym: "aperient" RELATED [ChEBI] synonym: "aperients" RELATED [ChEBI] synonym: "laxante" RELATED [ChEBI] synonym: "laxatives" RELATED [ChEBI] synonym: "purgative" RELATED [ChEBI] synonym: "purgatives" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50505 name: sweetening agent namespace: chebi_ontology def: "Substance that sweeten food, beverages, medications, etc." [] subset: 3_STAR synonym: "sweetener" RELATED [ChEBI] synonym: "sweeteners" RELATED [ChEBI] is_a: CHEBI:35617 ! flavouring agent [Term] id: CHEBI:50509 name: potassium channel blocker namespace: chebi_ontology def: "An agent that inhibits cell membrane glycoproteins that are selectively permeable to potassium ions." [] subset: 3_STAR is_a: CHEBI:50510 ! potassium channel modulator [Term] id: CHEBI:50510 name: potassium channel modulator namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:50511 name: bipyridines namespace: chebi_ontology def: "Compounds containing a bipyridine group." [] subset: 3_STAR synonym: "bipyridyls" RELATED [ChEBI] is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:64459 ! biaryl [Term] id: CHEBI:50513 name: mydriatic agent namespace: chebi_ontology def: "Agent that dilates the pupil. Used in eye diseases and to facilitate eye examination. It may be either a sympathomimetic or parasympatholytic. The latter cause cycloplegia or paralysis of accommodation at high doses and may precipitate glaucoma." [] subset: 3_STAR synonym: "mydriatics" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50514 name: vasoconstrictor agent namespace: chebi_ontology def: "Drug used to cause constriction of the blood vessels." [] subset: 3_STAR is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:50523 name: butenolide namespace: chebi_ontology alt_id: CHEBI:22960 alt_id: CHEBI:38121 def: "A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "2-furanone" RELATED [ChEBI] synonym: "butenolides" RELATED [ChEBI] synonym: "furan-2-one" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Butenolide is_a: CHEBI:24129 ! furans is_a: CHEBI:37581 ! gamma-lactone 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/mass "84.074" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.02113" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:50524 name: catecholate(1-) namespace: chebi_ontology def: "A phenolate anion that is the conjugate base of catechol." [] subset: 3_STAR synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC] synonym: "pyrocatechol monoanion" RELATED [ChEBI] xref: Beilstein:3904355 {source="Beilstein"} xref: Gmelin:142204 {source="Gmelin"} xref: Reaxys:3904355 {source="Reaxys"} is_a: CHEBI:50525 ! phenolate anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:32402 ! catecholate(2-) relationship: is_conjugate_base_of CHEBI:18135 ! catechol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YCIMNLLNPGFGHC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "109.10270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "109.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1[O-]" xsd:string [Term] id: CHEBI:50525 name: phenolate anion namespace: chebi_ontology def: "An organic anion arising from deprotonation of the OH function of a phenol compound." [] subset: 3_STAR synonym: "phenolate anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:50526 name: phenolate namespace: chebi_ontology def: "A phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group." [] subset: 3_STAR synonym: "Phenol ion" RELATED [ChemIDplus] synonym: "phenolate" EXACT IUPAC_NAME [IUPAC] synonym: "phenoxide anion" RELATED [NIST_Chemistry_WebBook] synonym: "Phenoxy ion" RELATED [ChemIDplus] xref: Beilstein:3587965 {source="Beilstein"} xref: CAS:3229-70-7 {source="NIST Chemistry WebBook"} xref: CAS:3229-70-7 {source="ChemIDplus"} xref: Gmelin:2793 {source="Gmelin"} is_a: CHEBI:50525 ! phenolate anion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:15882 ! phenol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5O" 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/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ISWSIDIOOBJBQZ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.10330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.03459" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1ccccc1" xsd:string [Term] id: CHEBI:50533 name: protein denaturant namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33232 ! application [Term] id: CHEBI:50536 name: phosphorus coordination entity namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus coordination compounds" RELATED [ChEBI] synonym: "phosphorus coordination entities" RELATED [ChEBI] synonym: "phosphorus coordination entity" EXACT [ChEBI] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:36562 ! main-group coordination entity [Term] id: CHEBI:50539 name: thiolate anion namespace: chebi_ontology alt_id: CHEBI:58617 subset: 3_STAR synonym: "thiolate" RELATED [ChEBI] synonym: "thiolate anion" EXACT [ChEBI] synonym: "thiolate anions" RELATED [ChEBI] synonym: "thiolates" RELATED [ChEBI] is_a: CHEBI:84291 ! organic sulfur anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S-][*]" xsd:string [Term] id: CHEBI:50562 name: tartrate salt namespace: chebi_ontology def: "A salt of the organic compound tartaric acid." [] subset: 3_STAR synonym: "tartrate" RELATED [ChEBI] synonym: "tartrate salts" RELATED [ChEBI] synonym: "tartrates" RELATED [ChEBI] is_a: CHEBI:24868 ! organic salt [Term] id: CHEBI:50566 name: nitric oxide donor namespace: chebi_ontology alt_id: CHEBI:77704 def: "An agent, with unique chemical structure and biochemical requirements, which generates nitric oxide." [] subset: 3_STAR synonym: "nitric oxide donors" RELATED [ChEBI] synonym: "nitric oxide generators" RELATED [ChEBI] synonym: "nitric oxide releasing agent" RELATED [ChEBI] synonym: "nitric oxide releasing agents" RELATED [ChEBI] synonym: "NO donor" RELATED [ChEBI] synonym: "NO donors" RELATED [ChEBI] synonym: "NO generator" RELATED [ChEBI] synonym: "NO generators" RELATED [ChEBI] synonym: "NO releasing agent" RELATED [ChEBI] synonym: "NO releasing agents" RELATED [ChEBI] is_a: CHEBI:17891 ! donor [Term] id: CHEBI:50569 name: isobutyl acetate namespace: chebi_ontology def: "The acetate ester of isobutanol." [] subset: 3_STAR synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus] synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "acetate d'isobutyle" RELATED [ChemIDplus] synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus] synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus] synonym: "beta-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "Essigsaeureisobutylester" RELATED [ChEBI] synonym: "i-butyl acetate" RELATED [NIST_Chemistry_WebBook] synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "isobutyl ethanoate" RELATED [NIST_Chemistry_WebBook] synonym: "Isobutylacetat" RELATED [ChEBI] synonym: "Isobutylazetat" RELATED [ChEBI] xref: Beilstein:1741909 {source="Beilstein"} xref: CAS:110-19-0 {source="NIST Chemistry WebBook"} xref: CAS:110-19-0 {source="ChemIDplus"} xref: Gmelin:101394 {source="Gmelin"} xref: Reaxys:1741909 {source="Reaxys"} xref: Wikipedia:Isobutyl_acetate is_a: CHEBI:47622 ! acetate ester relationship: has_functional_parent CHEBI:46645 ! isobutanol relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GJRQTCIYDGXPES-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15828" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)COC(C)=O" xsd:string [Term] id: CHEBI:50584 name: alkyl alcohol namespace: chebi_ontology alt_id: CHEBI:22937 alt_id: CHEBI:50581 def: "An aliphatic alcohol in which the aliphatic alkane chain is substituted by a hydroxy group at unspecified position." [] subset: 3_STAR synonym: "alkyl alcohols" RELATED [ChEBI] synonym: "hydroxyalkane" RELATED [ChEBI] synonym: "hydroxyalkanes" RELATED [ChEBI] is_a: CHEBI:2571 ! aliphatic alcohol property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:506227 name: N-acetyl-D-glucosamine namespace: chebi_ontology def: "The D isomer of N-acetylglucosamine." [] subset: 3_STAR synonym: "2-acetamido-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [DrugBank] synonym: "2-Acetamido-2-deoxy-D-glucose" RELATED [KEGG_COMPOUND] synonym: "GlcNAc" RELATED [DrugBank] synonym: "GlcNAc" RELATED [KEGG_COMPOUND] synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG_COMPOUND] synonym: "N-acetyl-D-glucosamine" EXACT [UniProt] synonym: "N-Acetylchitosamine" RELATED [DrugBank] synonym: "N-Acetylchitosamine" RELATED [KEGG_COMPOUND] synonym: "WURCS=2.0/1,1,0/[a2122h-1x_1-5_2*NCC/3=O]/1/" RELATED [GlyTouCan] xref: Beilstein:1913592 {source="Beilstein"} xref: CAS:7512-17-6 {source="KEGG COMPOUND"} xref: DrugBank:DB00141 xref: GlyGen:G64581RP xref: GlyTouCan:G64581RP xref: KEGG:C00140 xref: PDBeChem:NAG xref: PMID:11950472 {source="Europe PMC"} xref: PMID:21487204 {source="Europe PMC"} xref: PMID:6174502 {source="Europe PMC"} xref: PMID:7688662 {source="Europe PMC"} is_a: CHEBI:21601 ! N-acetyl-D-hexosamine is_a: CHEBI:59640 ! N-acetylglucosamine relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVRNDRQMDRJTHS-RTRLPJTCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.20780" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:50629 name: cyclooxygenase 2 inhibitor namespace: chebi_ontology def: "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2." [] subset: 3_STAR synonym: "COX-2 inhibitor" RELATED [ChEBI] synonym: "COX-2 inhibitors" RELATED [ChEBI] synonym: "cyclo-oxygenase 2 inhibitor" RELATED [ChEBI] synonym: "cyclo-oxygenase 2 inhibitors" RELATED [ChEBI] synonym: "cyclo-oxygenase-2 inhibitor" RELATED [ChEBI] synonym: "cyclo-oxygenase-2 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase 2 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase-2 inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase-2 inhibitors" RELATED [ChEBI] synonym: "PGHS-2 inhibitor" RELATED [ChEBI] synonym: "PGHS-2 inhibitors" RELATED [ChEBI] synonym: "prostaglandin H synthase-2 inhibitor" RELATED [ChEBI] synonym: "prostaglandin H synthase-2 inhibitors" RELATED [ChEBI] synonym: "prostaglandin-endoperoxide synthase 2 inhibitor" RELATED [ChEBI] synonym: "prostaglandin-endoperoxide synthase 2 inhibitors" RELATED [ChEBI] xref: Wikipedia:Prostaglandin-endoperoxide_synthase_2 is_a: CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor [Term] id: CHEBI:5063 name: fipronil namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-fipronil." [] subset: 3_STAR synonym: "(+-)-5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" RELATED [IUPAC] synonym: "5-amino-1-(2,6-dichloro-alpha,alpha,alpha-trifluoro-p-tolyl)-4-[(trifluoromethyl)sulfinyl]pyrazole-3-carbonitrile" RELATED [Alan_Wood's_Pesticides] synonym: "Fipronil" EXACT [KEGG_COMPOUND] synonym: "rac-5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC] synonym: "rac-fipronil" RELATED [ChEBI] xref: Beilstein:8090115 {source="Beilstein"} xref: CAS:120068-37-3 {source="NIST Chemistry WebBook"} xref: CAS:120068-37-3 {source="ChemIDplus"} xref: CAS:120068-37-3 {source="KEGG COMPOUND"} xref: KEGG:C11099 xref: KEGG:D01042 xref: Patent:EP295117 xref: Patent:US5232940 xref: Pesticides:fipronil {source="Alan Wood's Pesticides"} xref: PMID:14667049 {source="Europe PMC"} xref: PMID:17562454 {source="Europe PMC"} xref: PMID:17687584 {source="Europe PMC"} xref: PMID:18155147 {source="Europe PMC"} xref: PMID:18835630 {source="Europe PMC"} xref: PMID:19215184 {source="Europe PMC"} xref: PMID:19355792 {source="Europe PMC"} xref: PMID:20821427 {source="Europe PMC"} xref: PMID:22502899 {source="Europe PMC"} xref: PMID:23109279 {source="Europe PMC"} xref: PMID:23576335 {source="Europe PMC"} xref: PMID:23618775 {source="Europe PMC"} xref: PMID:24742550 {source="Europe PMC"} xref: PMID:24899256 {source="Europe PMC"} xref: PMID:24938819 {source="Europe PMC"} xref: PMID:25077813 {source="Europe PMC"} xref: PMID:25096486 {source="Europe PMC"} xref: PMID:25131894 {source="Europe PMC"} xref: Reaxys:8090115 {source="Reaxys"} xref: Wikipedia:Fipronil is_a: CHEBI:39090 ! phenylpyrazole insecticide is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:83395 ! (R)-fipronil relationship: has_part CHEBI:83396 ! (S)-fipronil relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38999 ! GABA-gated chloride channel antagonist relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:50630 name: cyclooxygenase 1 inhibitor namespace: chebi_ontology def: "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1." [] subset: 3_STAR synonym: "COX-1 inhibitor" RELATED [ChEBI] synonym: "COX-1 inhibitors" RELATED [ChEBI] synonym: "cyclo-oxygenase 1 inhibitor" RELATED [ChEBI] synonym: "cyclo-oxygenase 1 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase 1 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase-1 inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase-1 inhibitors" RELATED [ChEBI] synonym: "prostaglandin G/H synthase 1 inhibitor" RELATED [ChEBI] synonym: "prostaglandin G/H synthase 1 inhibitors" RELATED [ChEBI] synonym: "prostaglandin H2 synthase 1 inhibitor" RELATED [ChEBI] synonym: "prostaglandin H2 synthase 1 inhibitors" RELATED [ChEBI] synonym: "prostaglandin-endoperoxide synthase 1 inhibitor" RELATED [ChEBI] synonym: "prostaglandin-endoperoxide synthase 1 inhibitors" RELATED [ChEBI] synonym: "PTGS1 inhibitor" RELATED [ChEBI] synonym: "PTGS1 inhibitors" RELATED [ChEBI] xref: Wikipedia:PTGS1 is_a: CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor [Term] id: CHEBI:50631 name: nitronaphthalene namespace: chebi_ontology def: "A nitroarene that is naphthalene substituted by at least one nitro group." [] subset: 3_STAR synonym: "nitronaphthalenes" RELATED [ChEBI] is_a: CHEBI:25477 ! naphthalenes is_a: CHEBI:51132 ! nitroarene relationship: has_parent_hydride CHEBI:16482 ! naphthalene [Term] id: CHEBI:50632 name: mononitronaphthalene namespace: chebi_ontology def: "A nitronaphthalene carrying a single nitro group at unspecified position." [] subset: 3_STAR is_a: CHEBI:50631 ! nitronaphthalene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.168" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.04768" xsd:string [Term] id: CHEBI:50637 name: 2-nitronaphthalene namespace: chebi_ontology def: "A mononitronaphthalene carrying a nitro group at position 2." [] subset: 3_STAR synonym: "2-nitronaphthalene" EXACT IUPAC_NAME [IUPAC] synonym: "beta-nitronaphthalene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2046354 {source="Beilstein"} xref: CAS:581-89-5 {source="ChemIDplus"} xref: CAS:581-89-5 {source="NIST Chemistry WebBook"} xref: CAS:581-89-5 {source="KEGG COMPOUND"} xref: KEGG:C19474 xref: PMID:13778003 {source="Europe PMC"} xref: PMID:4986249 {source="Europe PMC"} xref: PMID:7026224 {source="Europe PMC"} xref: Reaxys:2046354 {source="Reaxys"} is_a: CHEBI:50632 ! mononitronaphthalene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZJYJZEAJZXVAMF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "173.16812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc2ccccc2c1" xsd:string [Term] id: CHEBI:50643 name: EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dimethylallyltranstransferase (EC 2.5.1.1)." [] subset: 3_STAR synonym: "(2E,6E)-farnesyl diphosphate synthetase inhibitor" RELATED [ChEBI] synonym: "(2E,6E)-farnesyl diphosphate synthetase inhibitors" RELATED [ChEBI] synonym: "dimethylallyl-diphosphate:isopentenyl-diphosphate dimethylallyltranstransferase inhibitor" RELATED [ChEBI] synonym: "dimethylallyl-diphosphate:isopentenyl-diphosphate dimethylallyltranstransferase inhibitors" RELATED [ChEBI] synonym: "dimethylallyltransferase inhibitor" RELATED [ChEBI] synonym: "dimethylallyltransferase inhibitors" RELATED [ChEBI] synonym: "dimethylallyltranstransferase (EC 2.5.1.1) inhibitor" RELATED [ChEBI] synonym: "dimethylallyltranstransferase (EC 2.5.1.1) inhibitors" RELATED [ChEBI] synonym: "dimethylallyltranstransferase inhibitor" RELATED [ChEBI] synonym: "dimethylallyltranstransferase inhibitors" RELATED [ChEBI] synonym: "diprenyltransferase inhibitor" RELATED [ChEBI] synonym: "diprenyltransferase inhibitors" RELATED [ChEBI] synonym: "DMAPP:IPP-dimethylallyltransferase inhibitor" RELATED [ChEBI] synonym: "DMAPP:IPP-dimethylallyltransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.1 (dimethylallyltranstransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.1 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.1 inhibitors" RELATED [ChEBI] synonym: "geranyl pyrophosphate synthase inhibitor" RELATED [ChEBI] synonym: "geranyl pyrophosphate synthase inhibitors" RELATED [ChEBI] synonym: "geranyl pyrophosphate synthetase inhibitor" RELATED [ChEBI] synonym: "geranyl pyrophosphate synthetase inhibitors" RELATED [ChEBI] synonym: "geranyl-diphosphate synthase inhibitor" RELATED [ChEBI] synonym: "geranyl-diphosphate synthase inhibitors" RELATED [ChEBI] synonym: "prenyltransferase inhibitor" RELATED [ChEBI] synonym: "prenyltransferase inhibitors" RELATED [ChEBI] synonym: "trans-farnesyl pyrophosphate synthetase inhibitor" RELATED [ChEBI] synonym: "trans-farnesyl pyrophosphate synthetase inhibitors" RELATED [ChEBI] xref: Wikipedia:Dimethylallyltranstransferase is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:50646 name: bone density conservation agent namespace: chebi_ontology alt_id: CHEBI:72497 def: "An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis." [] subset: 3_STAR synonym: "anti-osteopenia agent" RELATED [ChEBI] synonym: "anti-osteopenia agents" RELATED [ChEBI] synonym: "anti-osteopenia drug" RELATED [ChEBI] synonym: "anti-osteopenia drugs" RELATED [ChEBI] synonym: "anti-osteoporosis agent" RELATED [ChEBI] synonym: "anti-osteoporosis agents" RELATED [ChEBI] synonym: "anti-osteoporosis drug" RELATED [ChEBI] synonym: "anti-osteoporosis drugs" RELATED [ChEBI] synonym: "anti-osteoporotic" RELATED [ChEBI] synonym: "anti-osteoporotic agent" RELATED [ChEBI] synonym: "anti-osteoporotic agents" RELATED [ChEBI] synonym: "anti-osteoporotic drug" RELATED [ChEBI] synonym: "anti-osteoporotic drugs" RELATED [ChEBI] synonym: "anti-osteoporotics" RELATED [ChEBI] synonym: "antiosteoporotic" RELATED [ChEBI] synonym: "antiosteoporotics" RELATED [ChEBI] synonym: "bone density conservation agents" RELATED [ChEBI] synonym: "bone density conservation drug" RELATED [ChEBI] synonym: "bone density conservation drugs" RELATED [ChEBI] xref: Wikipedia:Osteoporosis is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50647 name: alendronate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate" EXACT IUPAC_NAME [IUPAC] xref: LINCS:LSM-36378 is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:2567 ! alendronic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H12NO7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OGSPWJRAVKPPFI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "248.08870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.00945" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O" xsd:string [Term] id: CHEBI:50648 name: 9-cis-retinoic acid namespace: chebi_ontology alt_id: CHEBI:63793 def: "A retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry." [] subset: 3_STAR synonym: "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" RELATED [IUPAC] synonym: "(7E,9Z,11E,13E)-retinoic acid" RELATED [ChEBI] synonym: "(9cis)-retinoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "9(Z)-Retinoic acid" RELATED [ChemIDplus] synonym: "9-cis-Tretinoin" RELATED [ChemIDplus] synonym: "Alitretinoin" RELATED [KEGG_DRUG] synonym: "alitretinoina" RELATED INN [ChEBI] synonym: "alitretinoine" RELATED INN [ChEBI] synonym: "alitretinoinum" RELATED INN [ChEBI] synonym: "Panretin" RELATED BRAND_NAME [DrugBank] xref: CAS:5300-03-8 {source="KEGG COMPOUND"} xref: CAS:5300-03-8 {source="ChemIDplus"} xref: Drug_Central:3862 {source="DrugCentral"} xref: DrugBank:DB00523 xref: HMDB:HMDB0002369 xref: KEGG:C15493 xref: KEGG:D02815 xref: LIPID_MAPS_instance:LMPR01090022 {source="LIPID MAPS"} xref: PMID:10684759 {source="Europe PMC"} xref: PMID:11978340 {source="Europe PMC"} xref: PMID:12611604 {source="Europe PMC"} xref: PMID:12882648 {source="Europe PMC"} xref: PMID:15217968 {source="Europe PMC"} xref: PMID:15292987 {source="Europe PMC"} xref: PMID:15519497 {source="Europe PMC"} xref: PMID:16144296 {source="Europe PMC"} xref: PMID:17019405 {source="Europe PMC"} xref: PMID:18400206 {source="Europe PMC"} xref: PMID:18404486 {source="Europe PMC"} xref: PMID:19678713 {source="Europe PMC"} xref: PMID:7670094 {source="Europe PMC"} xref: Reaxys:2057222 {source="Reaxys"} xref: Wikipedia:Alitretinoin is_a: CHEBI:26536 ! retinoic acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:63794 ! retinoid X receptor agonist relationship: is_conjugate_acid_of CHEBI:78630 ! 9-cis-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-ZVCIMWCZSA-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:50659 name: dronedarone namespace: chebi_ontology def: "A member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias." [] subset: 3_STAR synonym: "dronedarone" RELATED INN [KEGG_DRUG] synonym: "Multaq" RELATED BRAND_NAME [ChemIDplus] synonym: "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide" RELATED [ChemIDplus] synonym: "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide" RELATED [ChemIDplus] synonym: "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "SR 33589" RELATED [ChemIDplus] synonym: "SR 33589B" RELATED [ChemIDplus] xref: CAS:141626-36-0 {source="ChemIDplus"} xref: Drug_Central:4112 {source="DrugCentral"} xref: KEGG:D02537 xref: Patent:EP2684564 xref: Patent:MX2013006564 xref: PMID:23338943 {source="Europe PMC"} xref: PMID:24084222 {source="Europe PMC"} xref: PMID:24486334 {source="Europe PMC"} xref: Reaxys:8176529 {source="Reaxys"} xref: Wikipedia:Dronedarone is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:38830 ! 1-benzofurans is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38070 ! anti-arrhythmia drug 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 "C31H44N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQTNQVWKHCQYLQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "556.75754" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "556.29709" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12" xsd:string [Term] id: CHEBI:50671 name: antithyroid drug namespace: chebi_ontology def: "A drug used to treat hyperthyroidism by reducing the excessive production of thyroid hormones." [] subset: 3_STAR synonym: "antithyroid agent" RELATED [ChEBI] synonym: "antithyroid agents" RELATED [ChEBI] synonym: "antithyroid drugs" RELATED [ChEBI] xref: Wikipedia:Antithyroid_agent is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50680 name: methotrexate(1-) namespace: chebi_ontology subset: 3_STAR synonym: "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5197927 {source="Beilstein"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_acid_of CHEBI:50681 ! methotrexate(2-) relationship: is_conjugate_base_of CHEBI:44185 ! methotrexate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H21N8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBOZXECLQNJBKD-ZDUSSCGKSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "453.43166" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "453.16404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" xsd:string [Term] id: CHEBI:50681 name: methotrexate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "methotrexate" RELATED [UniProt] xref: Beilstein:6081035 {source="Beilstein"} is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:50680 ! methotrexate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H20N8O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FBOZXECLQNJBKD-ZDUSSCGKSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "452.42372" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "452.15676" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:50683 name: EC 1.5.1.3 (dihydrofolate reductase) inhibitor namespace: chebi_ontology def: "An EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of dihydrofolate reductase (EC 1.5.1.3)." [] subset: 3_STAR synonym: "7,8-dihydrofolate reductase inhibitor" RELATED [ChEBI] synonym: "7,8-dihydrofolate reductase inhibitors" RELATED [ChEBI] synonym: "DHFR inhibitor" RELATED [ChEBI] synonym: "DHFR inhibitors" RELATED [ChEBI] synonym: "dihydrofolate reductase (EC 1.5.1.3) inhibitor" RELATED [ChEBI] synonym: "dihydrofolate reductase (EC 1.5.1.3) inhibitors" RELATED [ChEBI] synonym: "dihydrofolate reductase inhibitor" RELATED [ChEBI] synonym: "dihydrofolate reductase inhibitors" RELATED [ChEBI] synonym: "dihydrofolic acid reductase inhibitor" RELATED [ChEBI] synonym: "dihydrofolic acid reductase inhibitors" RELATED [ChEBI] synonym: "dihydrofolic reductase inhibitor" RELATED [ChEBI] synonym: "dihydrofolic reductase inhibitors" RELATED [ChEBI] synonym: "EC 1.5.1.3 (dihydrofolate reductase) inhibitors" RELATED [ChEBI] synonym: "EC 1.5.1.3 inhibitor" RELATED [ChEBI] synonym: "EC 1.5.1.3 inhibitors" RELATED [ChEBI] synonym: "folic acid reductase inhibitor" RELATED [ChEBI] synonym: "folic acid reductase inhibitors" RELATED [ChEBI] synonym: "folic reductase inhibitor" RELATED [ChEBI] synonym: "folic reductase inhibitors" RELATED [ChEBI] synonym: "NADPH-dihydrofolate reductase inhibitor" RELATED [ChEBI] synonym: "NADPH-dihydrofolate reductase inhibitors" RELATED [ChEBI] synonym: "tetrahydrofolate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "tetrahydrofolate dehydrogenase inhibitors" RELATED [ChEBI] xref: Wikipedia:Dihydrofolate_reductase_inhibitor is_a: CHEBI:73913 ! antifolate is_a: CHEBI:76863 ! EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitor [Term] id: CHEBI:50684 name: cross-linking reagent namespace: chebi_ontology def: "A reagent with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between macromolecules, principally side chains of amino acids in proteins, allowing the locations of naturally reactive areas within the proteins to be identified." [] subset: 3_STAR synonym: "cross-linking reagents" RELATED [ChEBI] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:50685 name: antitrichomonal drug namespace: chebi_ontology def: "A drug used to treat trichomonas infections." [] subset: 3_STAR synonym: "antitrichomonal agent" RELATED [ChEBI] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:50686 name: atorvastatin calcium namespace: chebi_ontology def: "An organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio." [] subset: 3_STAR synonym: "Atorvastan" RELATED BRAND_NAME [DrugBank] synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" RELATED [ChemIDplus] synonym: "calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}" EXACT IUPAC_NAME [IUPAC] synonym: "Lipitor" RELATED BRAND_NAME [DrugBank] synonym: "Liprimar" RELATED BRAND_NAME [DrugBank] xref: CAS:134523-03-8 {source="ChemIDplus"} xref: DrugBank:DB01076 xref: KEGG:D00887 xref: Reaxys:5373842 {source="Reaxys"} is_a: CHEBI:51031 ! organic calcium salt relationship: has_part CHEBI:50690 ! atorvastatin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C33H34FN2O5)2.Ca" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C66H68CaF2N4O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FQCKMBLVYCEXJB-MNSAWQCASA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1155.34189" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1154.45294" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" xsd:string [Term] id: CHEBI:50689 name: reproductive control drug namespace: chebi_ontology def: "A substance used either in the prevention or facilitation of pregnancy." [] subset: 3_STAR synonym: "reproductive control agent" RELATED [ChEBI] synonym: "reproductive control drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50690 name: atorvastatin(1-) namespace: chebi_ontology subset: 3_STAR synonym: "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:39548 ! atorvastatin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H34FN2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUKUURHRXDUEBC-KAYWLYCHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "557.63194" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "557.24572" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" xsd:string [Term] id: CHEBI:50691 name: abortifacient namespace: chebi_ontology def: "A chemical substance that interrupts pregnancy after implantation." [] subset: 3_STAR synonym: "abortifacient agent" RELATED [ChEBI] synonym: "abortifacient agents" RELATED [ChEBI] synonym: "abortifacient drug" RELATED [ChEBI] synonym: "abortifacient drugs" RELATED [ChEBI] synonym: "abortifacients" RELATED [ChEBI] xref: Wikipedia:Abortifacient is_a: CHEBI:50689 ! reproductive control drug [Term] id: CHEBI:50699 name: oligosaccharide namespace: chebi_ontology alt_id: CHEBI:25679 alt_id: CHEBI:35319 alt_id: CHEBI:7758 def: "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues." [] comment: LanguaL term definition: Complex carbohydrate with molecules composed of three to ten saccharide units (specifically dextrin). May be slightly sweet to the taste. subset: 3_STAR synonym: "O-glycosylglycoside" RELATED [ChEBI] synonym: "O-glycosylglycosides" RELATED [ChEBI] synonym: "oligosacarido" RELATED [ChEBI] synonym: "oligosacaridos" RELATED [IUPAC] synonym: "Oligosaccharide" EXACT [KEGG_COMPOUND] synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC] xref: http://www.langual.org/langual_thesaurus.asp?termid=C0226 xref: KEGG:C00930 is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:167559 ! glycan property_value: IAO:0000118 "oligosaccharide" 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:5070 name: flavanone namespace: chebi_ontology def: "The simplest member of the class of flavanones that consists of flavan bearing an oxo substituent at position 4." [] subset: 3_STAR synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" RELATED [] synonym: "2,3-Dihydroflavone" RELATED [] synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT [] synonym: "2-phenyl-4-chromanone" RELATED [] synonym: "2-phenylchroman-4-one" RELATED [] synonym: "Flavanone" EXACT [] synonym: "flavanone" EXACT [] xref: Beilstein:183227 xref: Beilstein:85290 xref: CAS:487-26-3 xref: KEGG:C00766 xref: LINCS:LSM-1283 xref: MetaCyc:FLAVANONES xref: Reaxys:85290 is_a: CHEBI:38672 ! flavans property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZONYXWQDUYMKFB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "224.25458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "224.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CC(Oc2ccccc12)c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:50733 name: nutraceutical namespace: chebi_ontology def: "A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance." [] subset: 3_STAR synonym: "Dietary Supplement" RELATED [ChEBI] synonym: "Food Supplementation" RELATED [ChEBI] synonym: "Nutritional supplement" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50745 name: progestogen namespace: chebi_ontology def: "A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone." [] subset: 3_STAR synonym: "gestagen" RELATED [ChEBI] synonym: "gestagens" RELATED [ChEBI] synonym: "progestagen" RELATED [ChEBI] synonym: "progestagens" RELATED [ChEBI] synonym: "progestogens" RELATED [ChEBI] is_a: CHEBI:50112 ! sex hormone [Term] id: CHEBI:50748 name: antipsoriatic namespace: chebi_ontology def: "A drug used to treat psoriasis." [] subset: 3_STAR synonym: "antipsoriatic agent" RELATED [ChEBI] synonym: "antipsoriatic drug" RELATED [ChEBI] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:50750 name: EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor namespace: chebi_ontology alt_id: CHEBI:132229 alt_id: CHEBI:50234 def: "A topoisomerase inhibitor that inhibits DNA topoisomerase (ATP-hydrolysing), EC 5.99.1.3 (also known as topoisomerase II and as DNA gyrase), which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] subset: 3_STAR synonym: "DNA gyrase inhibitor" RELATED [ChEBI] synonym: "DNA gyrase inhibitors" RELATED [ChEBI] synonym: "DNA topoisomerase (ATP-hydrolysing) (EC 5.99.1.3) inhibitor" RELATED [ChEBI] synonym: "DNA topoisomerase (ATP-hydrolysing) (EC 5.99.1.3) inhibitors" RELATED [ChEBI] synonym: "DNA topoisomerase (ATP-hydrolysing) inhibitor" RELATED [ChEBI] synonym: "DNA topoisomerase (ATP-hydrolysing) inhibitors" RELATED [ChEBI] synonym: "DNA topoisomerase II inhibitor" RELATED [ChEBI] synonym: "DNA topoisomerase II inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.3 (DNA topoisomerase (ATP-hydrolysing)) inhibitor" RELATED [ChEBI] synonym: "EC 5.99.1.3 (DNA topoisomerase (ATP-hydrolysing)) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitors" RELATED [ChEBI] synonym: "EC 5.99.1.3 inhibitor" RELATED [ChEBI] synonym: "EC 5.99.1.3 inhibitors" RELATED [ChEBI] synonym: "inhibitor of type II topoisomerase" RELATED [ChEBI] synonym: "inhibitors of type II topoisomerase" RELATED [ChEBI] synonym: "topoisomerase II inhibitor" RELATED [ChEBI] synonym: "topoisomerase II inhibitors" RELATED [ChEBI] synonym: "topoisomerase-II inhibitor" RELATED [ChEBI] synonym: "topoisomerase-II inhibitors" RELATED [ChEBI] synonym: "type II DNA topoisomerase inhibitor" RELATED [ChEBI] synonym: "type II DNA topoisomerase inhibitors" RELATED [ChEBI] is_a: CHEBI:70727 ! topoisomerase inhibitor [Term] id: CHEBI:50753 name: isoflavonoid namespace: chebi_ontology def: "Any 1-benzopyran with an aryl substituent at position 3. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "3-aryl-1-benzopyran" RELATED [] synonym: "3-aryl-1-benzopyrans" RELATED [] synonym: "isoflavonoids" RELATED [] xref: MetaCyc:Isoflavonoids xref: Wikipedia:Isoflavonoid is_a: CHEBI:72544 ! flavonoids property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:50779 name: appetite enhancer namespace: chebi_ontology def: "A drug which increases appetite." [] subset: 3_STAR synonym: "appetite enhancing drug" RELATED [ChEBI] synonym: "appetite stimulant" RELATED [ChEBI] synonym: "orexigenic" RELATED [ChEBI] xref: Wikipedia:Appetite_stimulants is_a: CHEBI:50780 ! appetite regulator [Term] id: CHEBI:50780 name: appetite regulator namespace: chebi_ontology def: "An agent which regulates the physiologic mechanisms that control the appetite and food intake." [] subset: 3_STAR synonym: "appetite regulators" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50784 name: pivalate ester namespace: chebi_ontology def: "A carboxylic ester of pivalic acid." [] subset: 3_STAR synonym: "2,2-dimethylpropanoate ester" RELATED [ChEBI] synonym: "2,2-dimethylpropanoate esters" RELATED [ChEBI] synonym: "2,2-dimethylpropionate ester" RELATED [ChEBI] synonym: "2,2-dimethylpropionate esters" RELATED [ChEBI] synonym: "pivalate ester" EXACT [ChEBI] synonym: "pivalate esters" RELATED [ChEBI] synonym: "trimethylacetate ester" RELATED [ChEBI] synonym: "trimethylacetate esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:45133 ! pivalic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.124" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06025" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(C)(C)C)(=O)O*" xsd:string [Term] id: CHEBI:50790 name: EC 1.14.14.14 (aromatase) inhibitor namespace: chebi_ontology def: "An EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor which interferes with the action of aromatase (EC 1.14.14.14) and so reduces production of estrogenic steroid hormones." [] subset: 3_STAR synonym: "aromatase (EC 1.14.14.14) inhibitor" RELATED [ChEBI] synonym: "aromatase (EC 1.14.14.14) inhibitors" RELATED [ChEBI] synonym: "aromatase inhibitor" RELATED [ChEBI] synonym: "aromatase inhibitors" RELATED [ChEBI] synonym: "EC 1.14.14.14 (aromatase) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.14.14 inhibitor" RELATED [ChEBI] synonym: "EC 1.14.14.14 inhibitors" RELATED [ChEBI] synonym: "estrogen synthase inhibitor" RELATED [ChEBI] synonym: "estrogen synthase inhibitors" RELATED [ChEBI] synonym: "estrogen synthetase inhibitor" RELATED [ChEBI] synonym: "estrogen synthetase inhibitors" RELATED [ChEBI] synonym: "oestrogen synthase inhibitor" RELATED [ChEBI] synonym: "oestrogen synthase inhibitors" RELATED [ChEBI] synonym: "oestrogen synthetase inhibitor" RELATED [ChEBI] synonym: "oestrogen synthetase inhibitors" RELATED [ChEBI] xref: Wikipedia:Aromatase_inhibitor is_a: CHEBI:76838 ! EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor [Term] id: CHEBI:50795 name: nanostructure namespace: chebi_ontology def: "A nanometre sized object." [] subset: 3_STAR synonym: "nanoestructura" RELATED [ChEBI] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:50803 name: nanoparticle namespace: chebi_ontology def: "A nanosized spherical or capsule-shaped structure." [] subset: 3_STAR synonym: "nanoparticles" RELATED [ChEBI] synonym: "nanoparticula" RELATED [ChEBI] synonym: "nanoparticule" RELATED [ChEBI] synonym: "Nanoteilchen" RELATED [ChEBI] synonym: "NP" RELATED [ChEBI] is_a: CHEBI:50795 ! nanostructure [Term] id: CHEBI:50816 name: iron oxide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24873 ! iron molecular entity [Term] id: CHEBI:50817 name: iron oxide mineral namespace: chebi_ontology subset: 3_STAR synonym: "iron oxide minerals" RELATED [ChEBI] is_a: CHEBI:46725 ! oxide mineral is_a: CHEBI:50816 ! iron oxide [Term] id: CHEBI:50818 name: hematite namespace: chebi_ontology subset: 3_STAR synonym: "blood stone" RELATED [ChemIDplus] synonym: "Blutstein" RELATED [ChEBI] synonym: "Haematit" RELATED [ChEBI] synonym: "haematite" RELATED [ChEBI] synonym: "hematita" RELATED [ChEBI] synonym: "hematite" EXACT [ChEBI] synonym: "oligist" RELATED [ChemIDplus] synonym: "oligiste" RELATED [ChEBI] xref: CAS:1317-60-8 {source="ChemIDplus"} xref: CAS:1317-60-8 {source="KEGG COMPOUND"} xref: KEGG:C19555 is_a: CHEBI:50817 ! iron oxide mineral is_a: CHEBI:50819 ! ferric oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.689" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "159.85462" xsd:string [Term] id: CHEBI:50819 name: ferric oxide namespace: chebi_ontology subset: 3_STAR synonym: "diiron trioxide" EXACT IUPAC_NAME [IUPAC] synonym: "Eisen(III)-oxid" RELATED [ChEBI] synonym: "Eisentrioxid" RELATED [ChEBI] synonym: "iron trioxide" RELATED [ChemIDplus] synonym: "iron(3+) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "iron(III) oxide" EXACT IUPAC_NAME [IUPAC] xref: CAS:1309-37-1 {source="ChemIDplus"} xref: CAS:1309-37-1 {source="KEGG COMPOUND"} xref: CAS:1309-37-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:4443 {source="DrugCentral"} xref: Gmelin:11092 {source="Gmelin"} xref: KEGG:C19424 xref: KEGG:D04168 is_a: CHEBI:50816 ! iron oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Fe2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Fe.3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JEIPFZHSYJVQDO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.68820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "159.85462" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Fe]O[Fe]=O" xsd:string [Term] id: CHEBI:50830 name: fluorinated steroid namespace: chebi_ontology def: "A steroid which is substituted with one or more fluorine atoms in any position." [] subset: 3_STAR synonym: "fluorinated steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:50842 name: norflurazon namespace: chebi_ontology def: "A pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Union." [] subset: 3_STAR synonym: "4-chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone" RELATED [NIST_Chemistry_WebBook] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone" RELATED [NIST_Chemistry_WebBook] synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "SAN 9789" RELATED [ChemIDplus] synonym: "Solicam" RELATED BRAND_NAME [ChemIDplus] synonym: "Zorial" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:757115 {source="Beilstein"} xref: CAS:27314-13-2 {source="ChemIDplus"} xref: CAS:27314-13-2 {source="NIST Chemistry WebBook"} xref: CAS:27314-13-2 {source="Alan Wood's Pesticides"} xref: CAS:27314-13-2 {source="KEGG COMPOUND"} xref: KEGG:C18874 xref: Patent:BE712832 xref: Patent:US3644355 xref: PDBeChem:NRF xref: Pesticides:norflurazon {source="Alan Wood's Pesticides"} xref: PMID:16659463 {source="Europe PMC"} xref: PMID:24936791 {source="Europe PMC"} xref: PMID:26735720 {source="Europe PMC"} xref: PPDB:486 is_a: CHEBI:26414 ! pyridazinone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_role CHEBI:138208 ! carotenoid biosynthesis inhibitor 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 "C12H9ClF3N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NVGOPFQZYCNLDU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.03862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C1=CC(=CC=C1)N2C(C(=C(C=N2)NC)Cl)=O)(F)(F)F" xsd:string [Term] id: CHEBI:50843 name: antimineralocorticoid namespace: chebi_ontology def: "A compound which inhibits or antagonizes the biosynthesis or actions of mineralocorticoids, a class of steroid hormones characterised by their similarity to aldosterone and their influence on salt and water balance." [] subset: 3_STAR is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:50844 name: aldosterone antagonist namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:50843 ! antimineralocorticoid [Term] id: CHEBI:50846 name: immunomodulator namespace: chebi_ontology def: "Biologically active substance whose activity affects or plays a role in the functioning of the immune system." [] subset: 3_STAR synonym: "Biomodulator" RELATED [ChEBI] synonym: "Immune factor" RELATED [ChEBI] synonym: "Immunologic factor" RELATED [ChEBI] synonym: "Immunological factor" RELATED [ChEBI] synonym: "immunomodulators" RELATED [ChEBI] xref: Wikipedia:Immunotherapy is_a: CHEBI:23888 ! drug is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50847 name: immunological adjuvant namespace: chebi_ontology def: "A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Its mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity." [] subset: 3_STAR synonym: "Immunoactivator" RELATED [ChEBI] synonym: "Immunoadjuvant" RELATED [ChEBI] synonym: "Immunologic adjuvant" RELATED [ChEBI] synonym: "Immunopotentiator" RELATED [ChEBI] synonym: "Immunostimulant" RELATED [ChEBI] xref: Wikipedia:Immunologic_adjuvant is_a: CHEBI:50846 ! immunomodulator is_a: CHEBI:60809 ! adjuvant [Term] id: CHEBI:50855 name: antiatherogenic agent namespace: chebi_ontology def: "A cardiovascular drug that prevents atherogenesis, the accumulation of lipid-containing plaques on the innermost layers of the arteries. Compare with antiatherosclerotic agent." [] subset: 3_STAR synonym: "anti-atherogenic agent" RELATED [ChEBI] synonym: "anti-atherogenic agents" RELATED [ChEBI] synonym: "anti-atherogenic drug" RELATED [ChEBI] synonym: "anti-atherogenic drugs" RELATED [ChEBI] synonym: "antiatherogenic agent" EXACT [ChEBI] synonym: "antiatherogenic agents" RELATED [ChEBI] synonym: "antiatherogenic drug" RELATED [ChEBI] synonym: "antiatherogenic drugs" RELATED [ChEBI] xref: PMID:14592471 {source="Europe PMC"} xref: PMID:16366593 {source="Europe PMC"} xref: PMID:17990280 {source="Europe PMC"} xref: PMID:20222342 {source="Europe PMC"} xref: PMID:21074432 {source="Europe PMC"} xref: PMID:21172387 {source="Europe PMC"} xref: PMID:21649483 {source="Europe PMC"} xref: PMID:3288054 {source="Europe PMC"} xref: PMID:9796331 {source="Europe PMC"} is_a: CHEBI:35554 ! cardiovascular drug [Term] id: CHEBI:50857 name: anti-allergic agent namespace: chebi_ontology def: "A drug used to treat allergic reactions." [] subset: 3_STAR synonym: "anti-allergic agents" RELATED [ChEBI] synonym: "anti-allergic drug" RELATED [ChEBI] synonym: "anti-allergic drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50858 name: corticosteroid namespace: chebi_ontology def: "A natural or synthetic analogue of the hormones secreted by the adrenal gland." [] subset: 3_STAR synonym: "corticoides" RELATED [ChEBI] synonym: "corticosteroides" RELATED [ChEBI] synonym: "corticosteroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:50860 name: organic molecular entity namespace: chebi_ontology alt_id: CHEBI:25700 alt_id: CHEBI:33244 def: "Any molecular entity that contains carbon." [] subset: 3_STAR synonym: "organic compounds" RELATED [ChEBI] synonym: "organic entity" RELATED [ChEBI] synonym: "organic molecular entities" RELATED [ChEBI] is_a: CHEBI:33582 ! carbon group molecular entity relationship: has_part CHEBI:27594 ! carbon atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:50887 name: haloarene namespace: chebi_ontology def: "A compound derived from an arene by replacing a hydrogen atom with a halogen atom." [] subset: 3_STAR synonym: "aryl halide" RELATED [ChEBI] synonym: "aryl halides" RELATED [ChEBI] synonym: "haloarenes" RELATED [ChEBI] is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:50893 name: azaarene namespace: chebi_ontology subset: 3_STAR synonym: "azaarenes" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50902 name: genotoxin namespace: chebi_ontology def: "A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells." [] subset: 3_STAR synonym: "genotoxic agent" RELATED [ChEBI] synonym: "genotoxic agents" RELATED [ChEBI] synonym: "genotoxins" RELATED [ChEBI] xref: Wikipedia:Genotoxicity is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50903 name: carcinogenic agent namespace: chebi_ontology def: "A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities." [] subset: 3_STAR synonym: "agente carcinogeno" RELATED [ChEBI] synonym: "cancerigene" RELATED [ChEBI] synonym: "cancerogene" RELATED [ChEBI] synonym: "carcinogen" RELATED [ChEBI] synonym: "carcinogene" RELATED [ChEBI] synonym: "carcinogenic agents" RELATED [ChEBI] synonym: "carcinogeno" RELATED [ChEBI] synonym: "carcinogens" RELATED [ChEBI] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50904 name: allergen namespace: chebi_ontology def: "A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy." [] subset: 3_STAR synonym: "alergeno" RELATED [ChEBI] synonym: "allergene" RELATED [ChEBI] synonym: "allergenic agent" RELATED [ChEBI] xref: Wikipedia:Allergen is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50905 name: teratogenic agent namespace: chebi_ontology def: "A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect." [] subset: 3_STAR synonym: "agent teratogene" RELATED [ChEBI] synonym: "teratogen" RELATED [ChEBI] synonym: "teratogeno" RELATED [ChEBI] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50906 name: role namespace: chebi_ontology def: "A role is particular behaviour which a material entity may exhibit." [] subset: 3_STAR is_a: BFO:0000023 ! role property_value: GENEPIO:0000006 "role (CHEBI)" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:50908 name: hepatotoxic agent namespace: chebi_ontology def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals." [] subset: 3_STAR synonym: "agente hepatotoxico" RELATED [ChEBI] synonym: "hepatotoxic agents" RELATED [ChEBI] synonym: "hepatotoxicant" RELATED [ChEBI] synonym: "hepatotoxicants" RELATED [ChEBI] synonym: "hepatotoxin" RELATED [ChEBI] synonym: "hepatotoxins" RELATED [ChEBI] synonym: "hepatoxic agent" RELATED [ChEBI] synonym: "hepatoxicant" RELATED [ChEBI] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50909 name: nephrotoxic agent namespace: chebi_ontology def: "A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals." [] subset: 3_STAR synonym: "agente nefrotoxico" RELATED [ChEBI] synonym: "nephrotoxicant" RELATED [ChEBI] is_a: CHEBI:52209 ! aetiopathogenetic role [Term] id: CHEBI:50910 name: neurotoxin namespace: chebi_ontology alt_id: CHEBI:50911 def: "A poison that interferes with the functions of the nervous system." [] subset: 3_STAR synonym: "agente neurotoxico" RELATED [ChEBI] synonym: "nerve poison" RELATED [ChEBI] synonym: "nerve poisons" RELATED [ChEBI] synonym: "neurotoxic agent" RELATED [ChEBI] synonym: "neurotoxic agents" RELATED [ChEBI] synonym: "neurotoxicant" RELATED [ChEBI] synonym: "neurotoxins" RELATED [ChEBI] xref: Wikipedia:Neurotoxin is_a: CHEBI:52209 ! aetiopathogenetic role is_a: CHEBI:64909 ! poison [Term] id: CHEBI:50913 name: fixative namespace: chebi_ontology def: "Any compound used for the purpose of preserving biological tissues from decay in such a way as to allow for the preparation of thin, stained sections for subsequent histological study." [] subset: 3_STAR synonym: "fixating agent" RELATED [ChEBI] synonym: "fixating agents" RELATED [ChEBI] synonym: "fixation agent" RELATED [ChEBI] xref: Wikipedia:Fixation_(histology) is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:50914 name: EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor namespace: chebi_ontology def: "An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol." [] subset: 3_STAR synonym: "1-phosphatidylinositol 3-kinase inhibitor" RELATED [ChEBI] synonym: "1-phosphatidylinositol 3-kinase inhibitors" RELATED [ChEBI] synonym: "ATP:1-phosphatidyl-1D-myo-inositol 3-phosphotransferase inhibitor" RELATED [ChEBI] synonym: "ATP:1-phosphatidyl-1D-myo-inositol 3-phosphotransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.1.137 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.1.137 inhibitors" RELATED [ChEBI] synonym: "phosphatidylinositol 3-kinase (EC 2.7.1.137) inhibitor" RELATED [ChEBI] synonym: "phosphatidylinositol 3-kinase (EC 2.7.1.137) inhibitors" RELATED [ChEBI] synonym: "phosphatidylinositol 3-kinase inhibitor" RELATED [ChEBI] synonym: "phosphatidylinositol 3-kinase inhibitors" RELATED [ChEBI] synonym: "phosphatidylinositol-3-OH kinase inhibitor" RELATED [ChEBI] synonym: "phosphatidylinositol-3-OH kinase inhibitors" RELATED [ChEBI] synonym: "phosphoinositide 3-kinase inhibitor" RELATED [ChEBI] synonym: "phosphoinositide 3-kinase inhibitors" RELATED [ChEBI] synonym: "PI(3)K inhibitor" RELATED [ChEBI] synonym: "PI(3)K inhibitors" RELATED [ChEBI] synonym: "PI-3 kinase inhibitor" RELATED [ChEBI] synonym: "PI-3 kinase inhibitors" RELATED [ChEBI] synonym: "PI3-kinase inhibitor" RELATED [ChEBI] synonym: "PI3-kinase inhibitors" RELATED [ChEBI] synonym: "PI3K inhibitor" RELATED [ChEBI] synonym: "PI3K inhibitors" RELATED [ChEBI] synonym: "PtdIns-3-kinase inhibitor" RELATED [ChEBI] synonym: "PtdIns-3-kinase inhibitors" RELATED [ChEBI] synonym: "type I phosphatidylinositol kinase inhibitor" RELATED [ChEBI] synonym: "type I phosphatidylinositol kinase inhibitors" RELATED [ChEBI] synonym: "type III phosphoinositide 3-kinase inhibitor" RELATED [ChEBI] synonym: "type III phosphoinositide 3-kinase inhibitors" RELATED [ChEBI] synonym: "Vps34p inhibitor" RELATED [ChEBI] synonym: "Vps34p inhibitors" RELATED [ChEBI] is_a: CHEBI:50916 ! lipid kinase inhibitor is_a: CHEBI:76881 ! EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor [Term] id: CHEBI:50916 name: lipid kinase inhibitor namespace: chebi_ontology def: "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of lipid kinases." [] subset: 3_STAR synonym: "lipid kinase inhibitors" RELATED [ChEBI] is_a: CHEBI:76668 ! EC 2.7.* (P-containing group transferase) inhibitor [Term] id: CHEBI:50919 name: antiemetic namespace: chebi_ontology def: "A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors." [] subset: 3_STAR synonym: "anti-emetic" RELATED [ChEBI] synonym: "anti-emetics" RELATED [ChEBI] synonym: "antiemetico" RELATED [ChEBI] synonym: "antiemetics" RELATED [ChEBI] xref: Wikipedia:Antiemetic is_a: CHEBI:23888 ! drug [Term] id: CHEBI:50925 name: EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor namespace: chebi_ontology alt_id: CHEBI:75764 def: "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine." [] subset: 3_STAR synonym: "A-kinase inhibitor" RELATED [ChEBI] synonym: "A-kinase inhibitors" RELATED [ChEBI] synonym: "AP50 kinase inhibitor" RELATED [ChEBI] synonym: "AP50 kinase inhibitors" RELATED [ChEBI] synonym: "ATP-protein transphosphorylase inhibitor" RELATED [ChEBI] synonym: "ATP-protein transphosphorylase inhibitors" RELATED [ChEBI] synonym: "ATP:protein phosphotransferase (non-specific) inhibitor" RELATED [ChEBI] synonym: "ATP:protein phosphotransferase (non-specific) inhibitors" RELATED [ChEBI] synonym: "betaIIPKC inhibitor" RELATED [ChEBI] synonym: "betaIIPKC inhibitors" RELATED [ChEBI] synonym: "BR serine/threonine-protein kinase 2 inhibitor" RELATED [ChEBI] synonym: "BR serine/threonine-protein kinase 2 inhibitors" RELATED [ChEBI] synonym: "calcium-dependent protein kinase C inhibitor" RELATED [ChEBI] synonym: "calcium-dependent protein kinase C inhibitors" RELATED [ChEBI] synonym: "calcium/phospholipid-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "calcium/phospholipid-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "cAMP-dependent protein kinase A inhibitor" RELATED [ChEBI] synonym: "cAMP-dependent protein kinase A inhibitors" RELATED [ChEBI] synonym: "cAMP-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "cAMP-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "casein kinase (phosphorylating) inhibitor" RELATED [ChEBI] synonym: "casein kinase (phosphorylating) inhibitors" RELATED [ChEBI] synonym: "casein kinase 2 inhibitor" RELATED [ChEBI] synonym: "casein kinase 2 inhibitors" RELATED [ChEBI] synonym: "casein kinase I inhibitor" RELATED [ChEBI] synonym: "casein kinase I inhibitors" RELATED [ChEBI] synonym: "casein kinase II inhibitor" RELATED [ChEBI] synonym: "casein kinase II inhibitors" RELATED [ChEBI] synonym: "casein kinase inhibitor" RELATED [ChEBI] synonym: "casein kinase inhibitors" RELATED [ChEBI] synonym: "cGMP-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "cGMP-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "CK-2 inhibitor" RELATED [ChEBI] synonym: "CK-2 inhibitors" RELATED [ChEBI] synonym: "CKI inhibitor" RELATED [ChEBI] synonym: "CKI inhibitors" RELATED [ChEBI] synonym: "CKII inhibitor" RELATED [ChEBI] synonym: "CKII inhibitors" RELATED [ChEBI] synonym: "cyclic AMP-dependent protein kinase A inhibitor" RELATED [ChEBI] synonym: "cyclic AMP-dependent protein kinase A inhibitors" RELATED [ChEBI] synonym: "cyclic AMP-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "cyclic AMP-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "cyclic monophosphate-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "cyclic monophosphate-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "cyclic nucleotide-dependent protein kinase inhibitor" RELATED [ChEBI] synonym: "cyclic nucleotide-dependent protein kinase inhibitors" RELATED [ChEBI] synonym: "cyclin-dependent kinase inhibitor" RELATED [ChEBI] synonym: "cyclin-dependent kinase inhibitors" RELATED [ChEBI] synonym: "dsk1 inhibitor" RELATED [ChEBI] synonym: "dsk1 inhibitors" RELATED [ChEBI] synonym: "EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.11.1 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.11.1 inhibitors" RELATED [ChEBI] synonym: "epsilon PKC inhibitor" RELATED [ChEBI] synonym: "epsilon PKC inhibitors" RELATED [ChEBI] synonym: "glycogen synthase a kinase inhibitor" RELATED [ChEBI] synonym: "glycogen synthase a kinase inhibitors" RELATED [ChEBI] synonym: "glycogen synthase kinase inhibitor" RELATED [ChEBI] synonym: "glycogen synthase kinase inhibitors" RELATED [ChEBI] synonym: "HIPK2 inhibitor" RELATED [ChEBI] synonym: "HIPK2 inhibitors" RELATED [ChEBI] synonym: "Hpr kinase inhibitor" RELATED [ChEBI] synonym: "Hpr kinase inhibitors" RELATED [ChEBI] synonym: "hydroxyalkyl-protein kinase inhibitor" RELATED [ChEBI] synonym: "hydroxyalkyl-protein kinase inhibitors" RELATED [ChEBI] synonym: "M phase-specific cdc2 kinase inhibitor" RELATED [ChEBI] synonym: "M phase-specific cdc2 kinase inhibitors" RELATED [ChEBI] synonym: "mitogen-activated S6 kinase inhibitor" RELATED [ChEBI] synonym: "mitogen-activated S6 kinase inhibitors" RELATED [ChEBI] synonym: "MKNK2 inhibitor" RELATED [ChEBI] synonym: "MKNK2 inhibitors" RELATED [ChEBI] synonym: "non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitor" RELATED [ChEBI] synonym: "non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitors" RELATED [ChEBI] synonym: "non-specific serine/threonine protein kinase inhibitor" RELATED [ChEBI] synonym: "non-specific serine/threonine protein kinase inhibitors" RELATED [ChEBI] synonym: "p21 activated kinase-1 inhibitor" RELATED [ChEBI] synonym: "p21 activated kinase-1 inhibitors" RELATED [ChEBI] synonym: "p82 kinase inhibitor" RELATED [ChEBI] synonym: "p82 kinase inhibitors" RELATED [ChEBI] synonym: "PAK-1 inhibitor" RELATED [ChEBI] synonym: "PAK-1 inhibitors" RELATED [ChEBI] synonym: "PAK1 inhibitor" RELATED [ChEBI] synonym: "PAK1 inhibitors" RELATED [ChEBI] synonym: "phosphorylase b kinase kinase inhibitor" RELATED [ChEBI] synonym: "phosphorylase b kinase kinase inhibitors" RELATED [ChEBI] synonym: "PKA inhibitor" RELATED [ChEBI] synonym: "PKA inhibitors" RELATED [ChEBI] synonym: "protein glutamyl kinase inhibitor" RELATED [ChEBI] synonym: "protein glutamyl kinase inhibitors" RELATED [ChEBI] synonym: "protein kinase (phosphorylating) inhibitor" RELATED [ChEBI] synonym: "protein kinase (phosphorylating) inhibitors" RELATED [ChEBI] synonym: "protein kinase A inhibitor" RELATED [ChEBI] synonym: "protein kinase A inhibitors" RELATED [ChEBI] synonym: "protein kinase CK2 inhibitor" RELATED [ChEBI] synonym: "protein kinase CK2 inhibitors" RELATED [ChEBI] synonym: "protein kinase p58 inhibitor" RELATED [ChEBI] synonym: "protein kinase p58 inhibitors" RELATED [ChEBI] synonym: "protein phosphokinase inhibitor" RELATED [ChEBI] synonym: "protein phosphokinase inhibitors" RELATED [ChEBI] synonym: "protein serine kinase inhibitor" RELATED [ChEBI] synonym: "protein serine kinase inhibitors" RELATED [ChEBI] synonym: "protein serine-threonine kinase inhibitor" RELATED [ChEBI] synonym: "protein serine-threonine kinase inhibitors" RELATED [ChEBI] synonym: "protein-aspartyl kinase inhibitor" RELATED [ChEBI] synonym: "protein-aspartyl kinase inhibitors" RELATED [ChEBI] synonym: "protein-cysteine kinase inhibitor" RELATED [ChEBI] synonym: "protein-cysteine kinase inhibitors" RELATED [ChEBI] synonym: "protein-serine kinase inhibitor" RELATED [ChEBI] synonym: "protein-serine kinase inhibitors" RELATED [ChEBI] synonym: "protein-serine/threonine kinase inhibitors" RELATED [ChEBI] synonym: "Prp4 protein kinase inhibitor" RELATED [ChEBI] synonym: "Prp4 protein kinase inhibitors" RELATED [ChEBI] synonym: "Raf kinase inhibitor" RELATED [ChEBI] synonym: "Raf kinase inhibitors" RELATED [ChEBI] synonym: "Raf-1 inhibitor" RELATED [ChEBI] synonym: "Raf-1 inhibitors" RELATED [ChEBI] synonym: "ribosomal protein S6 kinase II inhibitor" RELATED [ChEBI] synonym: "ribosomal protein S6 kinase II inhibitors" RELATED [ChEBI] synonym: "ribosomal S6 protein kinase inhibitor" RELATED [ChEBI] synonym: "ribosomal S6 protein kinase inhibitors" RELATED [ChEBI] synonym: "serine kinase inhibitor" RELATED [ChEBI] synonym: "serine kinase inhibitors" RELATED [ChEBI] synonym: "serine protein kinase inhibitor" RELATED [ChEBI] synonym: "serine protein kinase inhibitors" RELATED [ChEBI] synonym: "serine(threonine) protein kinase inhibitor" RELATED [ChEBI] synonym: "serine(threonine) protein kinase inhibitors" RELATED [ChEBI] synonym: "serine-specific protein kinase inhibitor" RELATED [ChEBI] synonym: "serine-specific protein kinase inhibitors" RELATED [ChEBI] synonym: "serine/threonine protein kinase inhibitor" RELATED [ChEBI] synonym: "serine/threonine protein kinase inhibitors" RELATED [ChEBI] synonym: "STK32 inhibitor" RELATED [ChEBI] synonym: "STK32 inhibitors" RELATED [ChEBI] synonym: "T-antigen kinase inhibitor" RELATED [ChEBI] synonym: "T-antigen kinase inhibitors" RELATED [ChEBI] synonym: "threonine-specific protein kinase inhibitor" RELATED [ChEBI] synonym: "threonine-specific protein kinase inhibitors" RELATED [ChEBI] synonym: "twitchin kinase inhibitor" RELATED [ChEBI] synonym: "twitchin kinase inhibitors" RELATED [ChEBI] synonym: "type-2 casein kinase inhibitor" RELATED [ChEBI] synonym: "type-2 casein kinase inhibitors" RELATED [ChEBI] synonym: "Wee 1-like kinase inhibitor" RELATED [ChEBI] synonym: "Wee 1-like kinase inhibitors" RELATED [ChEBI] synonym: "Wee-kinase inhibitor" RELATED [ChEBI] synonym: "Wee-kinase inhibitors" RELATED [ChEBI] synonym: "WEE1Hu inhibitor" RELATED [ChEBI] synonym: "WEE1Hu inhibitors" RELATED [ChEBI] is_a: CHEBI:76812 ! EC 2.7.11.* (protein-serine/threonine kinase) inhibitor [Term] id: CHEBI:50929 name: aziridinium namespace: chebi_ontology subset: 3_STAR synonym: "aziridinium" EXACT IUPAC_NAME [IUPAC] synonym: "aziridinium ion" RELATED [ChEBI] xref: Gmelin:322803 {source="Gmelin"} is_a: CHEBI:37949 ! azacycloalkane is_a: CHEBI:50946 ! aziridinium ion relationship: is_conjugate_acid_of CHEBI:30969 ! aziridine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NOWKCMXCCJGMRR-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.07578" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.04948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C[NH2+]1" xsd:string [Term] id: CHEBI:50946 name: aziridinium ion namespace: chebi_ontology def: "Compounds containing an aziridine ring that contains a quaternary nitrogen atom." [] subset: 3_STAR synonym: "aziridinium ions" RELATED [ChEBI] is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:50949 name: serotonin uptake inhibitor namespace: chebi_ontology def: "A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent." [] subset: 3_STAR synonym: "serotonin reuptake inhibitor" RELATED [ChEBI] synonym: "SSRI" RELATED [ChEBI] xref: Wikipedia:Selective_serotonin_reuptake_inhibitor is_a: CHEBI:48278 ! serotonergic drug [Term] id: CHEBI:50955 name: arsonic acids namespace: chebi_ontology def: "Arsonic acid and its As-hydrocarbyl derivatives." [] subset: 3_STAR synonym: "arsonic acids" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33407 ! arsenic oxoacid [Term] id: CHEBI:50956 name: organoarsonic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "organoarsonic acid anions" RELATED [ChEBI] is_a: CHEBI:33406 ! organoarsenic compound [Term] id: CHEBI:50967 name: non-covalently-bound molecular entity namespace: chebi_ontology def: "Systems consisting of two or more molecular entities held together by non-covalent interactions." [] subset: 3_STAR synonym: "non-covalently-bound molecular entities" RELATED [ChEBI] is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:5097 name: fluazifop-butyl namespace: chebi_ontology def: "A racemate that is the butyl ester of fluazifop. It is used as a post-emergence herbicide for the control grass weeds in various broad-leaved crops." [] subset: 3_STAR synonym: "butyl (RS)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate" RELATED [Alan_Wood's_Pesticides] synonym: "butyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate" RELATED [Alan_Wood's_Pesticides] synonym: "Fluazifop butyl" RELATED [KEGG_COMPOUND] synonym: "Fusilade W" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "rac-butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] xref: AGR:IND44794938 {source="Europe PMC"} xref: AGR:IND92067685 {source="Europe PMC"} xref: CAS:69806-50-4 {source="NIST Chemistry WebBook"} xref: CAS:69806-50-4 {source="Alan Wood's Pesticides"} xref: CAS:69806-50-4 {source="KEGG COMPOUND"} xref: KEGG:C11029 xref: Pesticides:derivatives/fluazifop-butyl {source="Alan Wood's Pesticides"} xref: PMID:1354971 {source="Europe PMC"} xref: PMID:26735732 {source="Europe PMC"} xref: PMID:2708288 {source="Europe PMC"} xref: PMID:8452479 {source="Europe PMC"} xref: Reaxys:1510062 {source="Reaxys"} is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:132964 ! fluazifop-P-butyl relationship: has_part CHEBI:132965 ! (S)-fluazifop-butyl 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 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/mass "383.362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.13444" xsd:string [Term] id: CHEBI:50981 name: secondary aliphatic amine namespace: chebi_ontology subset: 3_STAR synonym: "secondary aliphatic amine" EXACT [ChEBI] synonym: "secondary aliphatic amines" RELATED [ChEBI] is_a: CHEBI:32863 ! secondary amine relationship: is_conjugate_base_of CHEBI:58855 ! secondary aliphatic ammonium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3NR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.04120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]CN[*]" xsd:string [Term] id: CHEBI:50990 name: thiazolidinediones namespace: chebi_ontology def: "A thiadiazolidine in which the 1,3-thiazolidine ring is substituted by two oxo groups." [] subset: 3_STAR is_a: CHEBI:35622 ! thiazolidines [Term] id: CHEBI:50994 name: primary amino compound namespace: chebi_ontology def: "A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group." [] subset: 3_STAR synonym: "primary amino compounds" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound relationship: is_conjugate_base_of CHEBI:65296 ! primary ammonium ion [Term] id: CHEBI:50995 name: secondary amino compound namespace: chebi_ontology def: "A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups." [] subset: 3_STAR synonym: "secondary amino compounds" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:50996 name: tertiary amino compound namespace: chebi_ontology def: "A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups." [] subset: 3_STAR synonym: "tertiary amino compounds" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound relationship: is_conjugate_base_of CHEBI:137982 ! tertiary ammonium ion [Term] id: CHEBI:51002 name: bis(eta(5)-cyclopentadienyl)metal(II) namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33963 ! metallocene [Term] id: CHEBI:51005 name: ferrocenes namespace: chebi_ontology def: "Compounds containing a ferrocene skeleton." [] subset: 3_STAR is_a: CHEBI:33892 ! iron coordination entity is_a: CHEBI:33963 ! metallocene [Term] id: CHEBI:51026 name: macrocycle namespace: chebi_ontology def: "A cyclic compound containing nine or more atoms as part of the cyclic system." [] subset: 3_STAR synonym: "macrocycle" EXACT IUPAC_NAME [IUPAC] synonym: "macrocycles" RELATED [ChEBI] synonym: "Makrocyclen" RELATED [ChEBI] synonym: "makrocyclische Verbindungen" RELATED [ChEBI] synonym: "Makrozyklen" RELATED [ChEBI] synonym: "makrozyklische Verbindungen" RELATED [ChEBI] xref: Wikipedia:Macrocycle is_a: CHEBI:33595 ! cyclic compound [Term] id: CHEBI:51031 name: organic calcium salt namespace: chebi_ontology subset: 3_STAR synonym: "organic calcium salts" RELATED [ChEBI] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:35156 ! calcium salt [Term] id: CHEBI:51039 name: dopamine uptake inhibitor namespace: chebi_ontology def: "A dopaminergic agent that blocks the transport of dopamine into axon terminals or into storage vesicles within terminals. Most of the adrenergic uptake inhibitors also inhibit dopamine uptake." [] subset: 3_STAR synonym: "DARI" RELATED [ChEBI] synonym: "dopamine reuptake inhibitor" RELATED [ChEBI] synonym: "dopamine reuptake inhibitors" RELATED [ChEBI] synonym: "dopamine uptake inhibitors" RELATED [ChEBI] synonym: "DRI" RELATED [ChEBI] xref: Wikipedia:Dopamine_uptake_inhibitor is_a: CHEBI:48560 ! dopaminergic agent [Term] id: CHEBI:51041 name: acamprosate namespace: chebi_ontology def: "An organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3." [] subset: 3_STAR synonym: "3-Acetamido-1-propanesulfonic acid" RELATED [DrugBank] synonym: "3-acetamidopropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acamprosate" RELATED INN [ChEBI] synonym: "acamprosato" RELATED INN [ChEBI] synonym: "acamprosatum" RELATED INN [ChEBI] synonym: "N-Acetylhomotaurine" RELATED [ChemIDplus] xref: CAS:77337-76-9 {source="ChemIDplus"} xref: Drug_Central:38 {source="DrugCentral"} xref: DrugBank:DB00659 xref: KEGG:D07058 xref: Reaxys:9618349 {source="Reaxys"} xref: Wikipedia:Acamprosate is_a: CHEBI:22160 ! acetamides is_a: CHEBI:33551 ! organosulfonic acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35942 ! neurotransmitter 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 "C5H11NO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AFCGFAGUEYAMAO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.21118" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.04088" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)NCCCS(O)(=O)=O" xsd:string [Term] id: CHEBI:51050 name: titanium dioxide nanoparticle namespace: chebi_ontology def: "A nanoparticle consisting of titanium dioxide." [] subset: 3_STAR synonym: "TiO2 nanoparticle" RELATED [ChEBI] is_a: CHEBI:134441 ! titanium oxide nanoparticle is_a: CHEBI:32234 ! titanium dioxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2Ti" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.866" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.93778" xsd:string [Term] id: CHEBI:51060 name: hormone agonist namespace: chebi_ontology def: "A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] subset: 3_STAR is_a: CHEBI:48705 ! agonist is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:51061 name: hormone receptor modulator namespace: chebi_ontology def: "A drug that modulates the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites." [] subset: 3_STAR synonym: "hormone receptor modulators" RELATED [ChEBI] is_a: CHEBI:90710 ! receptor modulator [Term] id: CHEBI:51067 name: tetraphenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51069 name: organic halide salt namespace: chebi_ontology subset: 3_STAR synonym: "organic halide salts" RELATED [ChEBI] is_a: CHEBI:24868 ! organic salt property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51076 name: antifouling biocide namespace: chebi_ontology def: "A compound that inhibits the growth of marine organisms." [] subset: 3_STAR synonym: "Antifoulant" RELATED [ChEBI] synonym: "Antifouling agent" RELATED [ChEBI] synonym: "Marine pesticide" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:51080 name: nitrate ester namespace: chebi_ontology def: "Any member of the class of nitrates resulting from the esterification of nitric acid with an alcohol." [] subset: 3_STAR synonym: "nitrate esters" RELATED [ChEBI] xref: Wikipedia:Nitrate_ester is_a: CHEBI:36963 ! organooxygen compound is_a: CHEBI:51081 ! nitrates [Term] id: CHEBI:51081 name: nitrates namespace: chebi_ontology alt_id: CHEBI:25544 subset: 1_STAR is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_functional_parent CHEBI:48107 ! nitric acid [Term] id: CHEBI:51082 name: nitrate salt is_a: CHEBI:24866 ! salt [Term] id: CHEBI:51084 name: inorganic nitrate salt is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:51082 ! nitrate salt [Term] id: CHEBI:51086 name: chemical role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof within a chemical context." [] subset: 3_STAR is_a: BFO:0000023 ! role is_a: CHEBI:50906 ! role property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51119 name: tricyclic hydrocarbon namespace: chebi_ontology subset: 3_STAR synonym: "tricyclic hydrocarbons" RELATED [ChEBI] is_a: CHEBI:33666 ! polycyclic hydrocarbon [Term] id: CHEBI:51121 name: fluorescent dye namespace: chebi_ontology subset: 3_STAR synonym: "fluorescent dyes" RELATED [ChEBI] is_a: CHEBI:37958 ! dye [Term] id: CHEBI:51129 name: nitrohydrocarbon namespace: chebi_ontology def: "A C-nitro compound that is a hydrocarbon in which one or more of the hydrogens has been replaced by nitro groups." [] subset: 3_STAR synonym: "nitrohydrocarbons" RELATED [ChEBI] xref: PMCID:PMC3909368 {source="Europe PMC"} is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:51132 name: nitroarene namespace: chebi_ontology def: "A nitrohydrocarbon that consists of an arene skeleton substituted by one or more nitro groups at unspecified positions." [] subset: 3_STAR synonym: "nitroarenes" RELATED [ChEBI] is_a: CHEBI:51129 ! nitrohydrocarbon [Term] id: CHEBI:51143 name: nitrogen molecular entity namespace: chebi_ontology alt_id: CHEBI:25556 alt_id: CHEBI:7594 comment: LanguaL term definition: Food additive; technological purpose(s): packaging gas, propellant. subset: 3_STAR synonym: "nitrogen compounds" RELATED [ChEBI] synonym: "nitrogen molecular entities" RELATED [ChEBI] synonym: "Nitrogenous compounds" RELATED [KEGG_COMPOUND] xref: Codex:\:941 xref: Europe:\:941 xref: http://www.langual.org/langual_thesaurus.asp?termid=B3173 xref: KEGG:C06061 is_a: CHEBI:33302 ! pnictogen molecular entity is_a: FOODON:03412972 ! food additive relationship: has_part CHEBI:25555 ! nitrogen atom property_value: IAO:0000118 "nitrogen" 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:51144 name: nitrogen group namespace: chebi_ontology subset: 3_STAR synonym: "nitrogen group" EXACT [ChEBI] synonym: "nitrogen groups" RELATED [ChEBI] synonym: "nitrogen-containing group" RELATED [ChEBI] synonym: "nitrogenous group" RELATED [ChEBI] is_a: CHEBI:24433 ! group [Term] id: CHEBI:5115 name: monofluorobenzene namespace: chebi_ontology def: "The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent." [] subset: 3_STAR synonym: "Fluorbenzol" RELATED [ChEBI] synonym: "Fluorobenzene" RELATED [KEGG_COMPOUND] synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "monofluorobenzene" EXACT [NIST_Chemistry_WebBook] synonym: "phenyl fluoride" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1236623 {source="Beilstein"} xref: CAS:462-06-6 {source="NIST Chemistry WebBook"} xref: CAS:462-06-6 {source="ChemIDplus"} xref: CAS:462-06-6 {source="KEGG COMPOUND"} xref: Gmelin:49856 {source="Gmelin"} xref: KEGG:C11272 xref: Patent:CN101224914 xref: Patent:US4390740 xref: PMID:22976426 {source="Europe PMC"} xref: PMID:24060903 {source="Europe PMC"} xref: Reaxys:1236623 {source="Reaxys"} xref: Wikipedia:Fluorobenzene 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 "C6H5F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PYLWMHQQBFSUBP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.10230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "96.03753" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Fc1ccccc1" xsd:string [Term] id: CHEBI:51151 name: dipolar compound namespace: chebi_ontology def: "An organic molecule that is electrically neutral carrying a positive and a negative charge in one of its major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case." [] subset: 3_STAR synonym: "dipolar compounds" RELATED [ChEBI] is_a: CHEBI:72695 ! organic molecule [Term] id: CHEBI:51177 name: antitussive namespace: chebi_ontology def: "An agent that suppresses cough. Antitussives have a central or a peripheral action on the cough reflex, or a combination of both. Compare with expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing, and mucolytics, which decrease the viscosity of mucus, facilitating its removal by ciliary action and expectoration." [] subset: 3_STAR synonym: "anti-tussive" RELATED [ChEBI] synonym: "cough suppressant" RELATED [ChEBI] synonym: "cough suppressants" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:5118 name: fluoxetine namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-fluoxetine. A selective serotonin reuptake inhibitor (SSRI), it is used (generally as the hydrochloride salt) for the treatment of depression (and the depressive phase of bipolar disorder), bullimia nervosa, and obsessive-compulsive disorder." [] subset: 3_STAR synonym: "(+-)-N-methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine" RELATED [ChemIDplus] synonym: "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" RELATED [ChemIDplus] synonym: "fluoxetina" RELATED INN [ChemIDplus] synonym: "fluoxetine" RELATED INN [WHO_MedNet] synonym: "fluoxetine" RELATED INN [KEGG_DRUG] synonym: "fluoxetinum" RELATED INN [ChemIDplus] synonym: "Prozac" RELATED BRAND_NAME [DrugBank] synonym: "rac-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:39914106 {source="Beilstein"} xref: CAS:54910-89-3 {source="KEGG DRUG"} xref: CAS:54910-89-3 {source="ChemIDplus"} xref: DrugBank:DB00472 xref: HMDB:HMDB0014615 xref: KEGG:D00326 xref: Patent:DE2500110 xref: Patent:US4314081 xref: PMID:19144769 {source="Europe PMC"} xref: PMID:22903652 {source="Europe PMC"} xref: PMID:22923967 {source="Europe PMC"} xref: PMID:23885544 {source="Europe PMC"} xref: PMID:24184049 {source="Europe PMC"} xref: PMID:24399719 {source="Europe PMC"} xref: PMID:24464553 {source="Europe PMC"} xref: PMID:24997906 {source="Europe PMC"} xref: PMID:25448156 {source="Europe PMC"} xref: PMID:25639887 {source="Europe PMC"} xref: PMID:25671301 {source="Europe PMC"} xref: PMID:8694321 {source="Europe PMC"} xref: Reaxys:3991406 {source="Reaxys"} xref: Wikipedia:Fluoxetine is_a: CHEBI:60911 ! racemate relationship: has_functional_parent CHEBI:36810 ! (trifluoromethyl)benzene relationship: has_part CHEBI:86991 ! (R)-fluoxetine relationship: has_part CHEBI:86992 ! (S)-fluoxetine relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50949 ! serotonin uptake 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 "C17H18F3NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "309.32610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "309.13405" xsd:string [Term] id: CHEBI:51214 name: diamminedichloroplatinum namespace: chebi_ontology subset: 3_STAR synonym: "diammine(dichloro)platinum" RELATED [ChEBI] synonym: "diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "diammineplatinum dichloride" RELATED [NIST_Chemistry_WebBook] xref: CAS:14913-33-8 {source="NIST Chemistry WebBook"} xref: Gmelin:101110 {source="Gmelin"} is_a: CHEBI:33862 ! platinum coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl2H6N2Pt" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "298.95559" xsd:string [Term] id: CHEBI:51217 name: fluorochrome namespace: chebi_ontology def: "A fluorescent dye used to stain biological specimens." [] subset: 3_STAR synonym: "fluorochromes" RELATED [ChEBI] is_a: CHEBI:51121 ! fluorescent dye [Term] id: CHEBI:51269 name: acenes namespace: chebi_ontology def: "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:51270 name: tetracenes namespace: chebi_ontology def: "Compounds containing a tetracene skeleton." [] subset: 3_STAR synonym: "naphthacenes" RELATED [ChEBI] is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51276 name: thioureas namespace: chebi_ontology def: "Compounds of general formula RR'NC(=S)NR''R'''." [] subset: 3_STAR is_a: CHEBI:50492 ! thiocarbonyl compound [Term] id: CHEBI:51277 name: thioester namespace: chebi_ontology def: "A compound of general formula RC(=O)SR'. Compare with thionoester, RC(=S)OR'." [] subset: 3_STAR synonym: "thio ester" RELATED [ChEBI] synonym: "thioesters" RELATED [ChEBI] synonym: "thiol ester" RELATED [ChEBI] is_a: CHEBI:26959 ! thiocarboxylic ester 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 "COSR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.07500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.96699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(=O)S[*]" xsd:string [Term] id: CHEBI:51280 name: S-methyl thioacetate namespace: chebi_ontology alt_id: CHEBI:38533 alt_id: CHEBI:51279 subset: 3_STAR synonym: "CH3C(O)SCH3" RELATED [NIST_Chemistry_WebBook] synonym: "ethanethioic acid, S-methyl ester" RELATED [ChemIDplus] synonym: "methanethiol acetate" RELATED [ChemIDplus] synonym: "methyl ethanethioate" RELATED [NIST_Chemistry_WebBook] synonym: "methyl thioacetate" RELATED [ChemIDplus] synonym: "methylthioacetate" RELATED [ChemIDplus] synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC] synonym: "thioacetic acid S-methyl ester" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1736664 {source="Beilstein"} xref: CAS:1534-08-3 {source="NIST Chemistry WebBook"} xref: CAS:1534-08-3 {source="ChemIDplus"} xref: Gmelin:1316927 {source="Gmelin"} is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:16555 ! ethanethioic S-acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6OS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OATSQCXMYKYFQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.14514" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.01394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSC(C)=O" xsd:string [Term] id: CHEBI:51285 name: acenoquinone namespace: chebi_ontology def: "Quinones containing an acene fused ring system." [] subset: 3_STAR synonym: "acenoquinone" EXACT [ChEBI] synonym: "acenoquinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone is_a: CHEBI:51269 ! acenes [Term] id: CHEBI:51286 name: tetracenequinones namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:51285 ! acenoquinone is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:51307 name: diester namespace: chebi_ontology def: "A diester is a compound containing two ester groups." [] subset: 3_STAR synonym: "diester" EXACT [ChEBI] synonym: "diesters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester [Term] id: CHEBI:51308 name: dinitrile namespace: chebi_ontology def: "A dinitrile is a compound containing two nitrile groups." [] subset: 3_STAR synonym: "dinitrile" EXACT [ChEBI] synonym: "dinitriles" RELATED [ChEBI] is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:51311 name: bromoethene namespace: chebi_ontology subset: 3_STAR synonym: "1-bromoethylene" RELATED [NIST_Chemistry_WebBook] synonym: "bromoethene" EXACT IUPAC_NAME [IUPAC] synonym: "bromoethylene" RELATED [ChemIDplus] synonym: "bromure de vinyle" RELATED [ChemIDplus] synonym: "C2H3Br" RELATED [NIST_Chemistry_WebBook] synonym: "monobromoethylene" RELATED [ChemIDplus] synonym: "vinyl bromide" RELATED [ChemIDplus] synonym: "Vinylbromid" RELATED [ChemIDplus] xref: Beilstein:1361370 {source="Beilstein"} xref: CAS:593-60-2 {source="NIST Chemistry WebBook"} xref: CAS:593-60-2 {source="ChemIDplus"} xref: CAS:593-60-2 {source="KEGG COMPOUND"} xref: Gmelin:25458 {source="Gmelin"} xref: KEGG:C19184 is_a: CHEBI:51313 ! monohaloethene is_a: CHEBI:51328 ! bromoalkene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3Br" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3Br/c1-2-3/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INLLPKCGLOXCIV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.94922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.94181" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "BrC=C" xsd:string [Term] id: CHEBI:51313 name: monohaloethene namespace: chebi_ontology def: "A haloethene in which only one of the hydrogen atoms in ethene is replaced by a halogen atom." [] subset: 3_STAR synonym: "haloethene" RELATED [ChEBI] synonym: "monohaloethenes" RELATED [ChEBI] synonym: "vinyl halide" RELATED [ChEBI] synonym: "vinyl halides" RELATED [ChEBI] is_a: CHEBI:51316 ! haloethene [Term] id: CHEBI:51314 name: fluoroethene namespace: chebi_ontology subset: 3_STAR synonym: "1-fluoroethylene" RELATED [NIST_Chemistry_WebBook] synonym: "fluoroethene" EXACT IUPAC_NAME [IUPAC] synonym: "fluoroethylene" RELATED [ChemIDplus] synonym: "monofluoroethene" RELATED [ChemIDplus] synonym: "monofluoroethylene" RELATED [NIST_Chemistry_WebBook] synonym: "vinyl fluoride" RELATED [ChemIDplus] xref: Beilstein:1731574 {source="ChemIDplus"} xref: CAS:75-02-5 {source="ChemIDplus"} xref: CAS:75-02-5 {source="NIST Chemistry WebBook"} xref: CAS:75-02-5 {source="KEGG COMPOUND"} xref: Gmelin:130238 {source="Gmelin"} xref: KEGG:C19185 is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:51313 ! monohaloethene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3F" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3F/c1-2-3/h2H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUCNUKMRBVNAPB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.04362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.02188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC=C" xsd:string [Term] id: CHEBI:51316 name: haloethene namespace: chebi_ontology def: "A compound derived from ethene by replacing one or more hydrogen atoms with halogen atoms." [] subset: 3_STAR synonym: "haloethene" EXACT [ChEBI] synonym: "haloethenes" RELATED [ChEBI] is_a: CHEBI:5610 ! haloalkene relationship: has_parent_hydride CHEBI:18153 ! ethene [Term] id: CHEBI:51324 name: vinylarene namespace: chebi_ontology def: "A vinyl-substituted arene." [] subset: 3_STAR is_a: CHEBI:33658 ! arene [Term] id: CHEBI:51328 name: bromoalkene namespace: chebi_ontology def: "A compound derived from an alkene by replacing a hydrogen atom with a bromine atom." [] subset: 3_STAR synonym: "bromoalkenes" RELATED [ChEBI] is_a: CHEBI:22926 ! bromohydrocarbon is_a: CHEBI:5610 ! haloalkene [Term] id: CHEBI:51349 name: polyamine macromolecule namespace: chebi_ontology alt_id: CHEBI:26176 alt_id: CHEBI:8301 def: "A macromolecule composed of units connected by imino (-NR-) linkages." [] subset: 3_STAR synonym: "poly(amine)" RELATED [ChEBI] synonym: "poly(amine)s" RELATED [ChEBI] synonym: "Polyamine" RELATED [KEGG_COMPOUND] synonym: "polyamine" EXACT IUPAC_NAME [IUPAC] synonym: "polyamine" RELATED [ChEBI] synonym: "polyamines" RELATED [ChEBI] xref: CAS:27308-78-7 {source="KEGG COMPOUND"} xref: KEGG:C06702 is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:5135 name: fluvalinate namespace: chebi_ontology subset: 3_STAR synonym: "cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate" EXACT IUPAC_NAME [IUPAC] synonym: "Fluvalinate" EXACT [KEGG_COMPOUND] xref: CAS:69409-94-5 {source="KEGG COMPOUND"} xref: KEGG:C10989 xref: Patent:DE2812169 xref: PPDB:1720 xref: VSDB:1720 is_a: CHEBI:18379 ! nitrile is_a: CHEBI:25705 ! organochlorine insecticide is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:38657 ! organochlorine acaricide is_a: CHEBI:38804 ! organofluorine insecticide is_a: CHEBI:38806 ! organofluorine acaricide is_a: CHEBI:83403 ! monochlorobenzenes is_a: CHEBI:83565 ! (trifluoromethyl)benzenes relationship: has_functional_parent CHEBI:27266 ! valine relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:39116 ! pyrethroid ester insecticide relationship: has_role CHEBI:39259 ! pyrethroid ester acaricide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H22ClF3N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "INISTDXBRIBGOC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "502.91300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "502.12710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1" xsd:string [Term] id: CHEBI:51361 name: benzotriazines namespace: chebi_ontology def: "Compounds based on a fused triazine and benzene ring skeleton." [] subset: 3_STAR is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:51371 name: muscle relaxant namespace: chebi_ontology def: "A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis." [] subset: 3_STAR synonym: "muscle relaxants" RELATED [ChEBI] is_a: CHEBI:51372 ! neuromuscular agent [Term] id: CHEBI:51372 name: neuromuscular agent namespace: chebi_ontology def: "A drug used for its actions on skeletal muscle." [] subset: 3_STAR is_a: CHEBI:23888 ! drug [Term] id: CHEBI:51373 name: GABA agonist namespace: chebi_ontology def: "A drug that binds to and activates gamma-aminobutyric acid receptors." [] subset: 3_STAR synonym: "GABA agonists" RELATED [ChEBI] synonym: "GABA receptor agonist" RELATED [ChEBI] synonym: "GABA receptor agonists" RELATED [ChEBI] synonym: "gamma-aminobutyric acid receptor agonist" RELATED [ChEBI] synonym: "gamma-aminobutyric acid receptor agonists" RELATED [ChEBI] is_a: CHEBI:51374 ! GABA agent [Term] id: CHEBI:51374 name: GABA agent namespace: chebi_ontology def: "A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems." [] subset: 3_STAR is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:51384 name: D-ascorbic acid namespace: chebi_ontology subset: 3_STAR synonym: "(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "D-lyxoascorbic acid" RELATED [ChEBI] synonym: "D-threo-hex-2-enoic acid gamma-lactone" RELATED [ChEBI] synonym: "D-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC] synonym: "D-xyloascorbic acid" RELATED [ChEBI] xref: Beilstein:84273 {source="Beilstein"} xref: CAS:10504-35-5 {source="ChemIDplus"} is_a: CHEBI:22652 ! ascorbic acid relationship: is_enantiomer_of CHEBI:29073 ! L-ascorbic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIWBSHSKHKDKBQ-MVHIGOERSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.12412" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.03209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO" xsd:string [Term] id: CHEBI:51396 name: dinitrobenzene namespace: chebi_ontology def: "Any member of the class of nitrobenzenes that consists of a benzene ring substituted by two nitro groups. A closed class." [] subset: 3_STAR synonym: "dinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "Dinitrobenzol" RELATED [ChEBI] xref: Wikipedia:Dinitrobenzene is_a: CHEBI:48109 ! nitrobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.107" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.01711" xsd:string [Term] id: CHEBI:51397 name: 1,3-dinitrobenzene namespace: chebi_ontology alt_id: CHEBI:44536 def: "A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups." [] subset: 3_STAR synonym: "1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-dinitrobenzene" EXACT [UniProt] synonym: "1,3-Dinitrobenzol" RELATED [ChemIDplus] synonym: "2,4-Dinitrobenzene" RELATED [ChemIDplus] synonym: "DINITROPHENYLENE" RELATED [PDBeChem] synonym: "m-Dinitrobenzene" RELATED [ChemIDplus] synonym: "m-DNB" RELATED [ChemIDplus] synonym: "meta-Dinitrobenzene" RELATED [ChemIDplus] xref: Beilstein:1105654 {source="Beilstein"} xref: CAS:99-65-0 {source="ChemIDplus"} xref: MetaCyc:13-DINITROBENZENE xref: PDBeChem:NIN xref: PMID:12119003 {source="Europe PMC"} xref: PMID:7744316 {source="Europe PMC"} xref: PMID:9291486 {source="Europe PMC"} xref: PPDB:1637 xref: Reaxys:1105654 {source="Reaxys"} is_a: CHEBI:51396 ! dinitrobenzene 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 "C6H4N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WDCYWAQPCXBPJA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.10700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.01711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1cccc(c1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:51398 name: 1,4-dinitrobenzene namespace: chebi_ontology def: "A dinitrobenzene carrying nitro groups at positions 1 and 4." [] subset: 3_STAR synonym: "1,4-dinitrobenzene" EXACT [UniProt] synonym: "1,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "p-Dinitrobenzene" RELATED [ChemIDplus] xref: Beilstein:1105828 {source="Beilstein"} xref: CAS:100-25-4 {source="ChemIDplus"} xref: PMID:24752547 {source="Europe PMC"} xref: PMID:749274 {source="Europe PMC"} xref: Reaxys:1105828 {source="Reaxys"} is_a: CHEBI:51396 ! dinitrobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FYFDQJRXFWGIBS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.10700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.01711" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:51402 name: phenylenediamine namespace: chebi_ontology def: "A benzene substituted with two amino groups." [] subset: 3_STAR synonym: "benzenediamine" EXACT IUPAC_NAME [IUPAC] synonym: "diaminobenzene" RELATED [ChEBI] is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:35410 ! primary diamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.141" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.06875" xsd:string [Term] id: CHEBI:51403 name: 1,4-phenylenediamine namespace: chebi_ontology alt_id: CHEBI:521550 def: "A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus." [] subset: 3_STAR synonym: "1,4-Benzenediamine" RELATED [ChemIDplus] synonym: "1,4-Benzenediamine" RELATED [KEGG_COMPOUND] synonym: "1,4-diaminobenzene" RELATED [ChEBI] synonym: "4-Aminoaniline" RELATED [ChemIDplus] synonym: "4-phenylenediamine" RELATED [ChEMBL] synonym: "benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "p-Diaminobenzene" RELATED [ChemIDplus] synonym: "p-Phenylenediamine" RELATED [ChemIDplus] synonym: "p-phenylenediamine base" RELATED [ChEBI] synonym: "para-phenylenediamine" RELATED [ChEBI] synonym: "paraphenylene-diamine" RELATED [ChEBI] synonym: "paraphenylenediamine" RELATED [ChEBI] synonym: "PPD" RELATED [ChEBI] synonym: "PPDA" RELATED [ChEBI] synonym: "pPDA" RELATED [ChEBI] xref: Beilstein:749029 {source="Beilstein"} xref: CAS:106-50-3 {source="KEGG COMPOUND"} xref: CAS:106-50-3 {source="ChemIDplus"} xref: CAS:106-50-3 {source="NIST Chemistry WebBook"} xref: Chemspider:13835179 xref: DrugBank:DB14141 xref: HMDB:HMDB0256055 xref: KEGG:C19499 xref: PMID:10694312 {source="Europe PMC"} xref: PMID:10771133 {source="Europe PMC"} xref: PMID:11495521 {source="Europe PMC"} xref: PMID:1395635 {source="Europe PMC"} xref: PMID:15462465 {source="Europe PMC"} xref: PMID:17256041 {source="Europe PMC"} xref: PMID:17827020 {source="ChEMBL"} xref: PMID:18837732 {source="Europe PMC"} xref: PMID:18844695 {source="Europe PMC"} xref: PMID:19099270 {source="Europe PMC"} xref: PMID:19469519 {source="Europe PMC"} xref: PMID:19958436 {source="Europe PMC"} xref: PMID:20565505 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PMID:23257336 {source="Europe PMC"} xref: PMID:23510340 {source="Europe PMC"} xref: PMID:24385090 {source="Europe PMC"} xref: PMID:8254706 {source="Europe PMC"} xref: PMID:8735869 {source="Europe PMC"} xref: PMID:9540973 {source="Europe PMC"} xref: Reaxys:749029 {source="Reaxys"} xref: Wikipedia:P-Phenylenediamine is_a: CHEBI:51402 ! phenylenediamine relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:37958 ! dye relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CBCKQZAAMUWICA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "108.14120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "108.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(N)cc1" xsd:string [Term] id: CHEBI:51422 name: organodiyl group namespace: chebi_ontology def: "Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s)." [] subset: 3_STAR synonym: "organodiyl groups" RELATED [ChEBI] is_a: CHEBI:51446 ! organic divalent group [Term] id: CHEBI:51446 name: organic divalent group namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51447 name: organic univalent group namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:51451 name: endothelin receptor antagonist namespace: chebi_ontology def: "A hormone antagonist that blocks endothelin receptors." [] subset: 3_STAR synonym: "ERA" RELATED [ChEBI] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:51454 name: cyclopropanes namespace: chebi_ontology def: "Cyclopropane and its derivatives formed by substitution." [] subset: 3_STAR is_a: CHEBI:33598 ! carbocyclic compound [Term] id: CHEBI:51518 name: halometallate anion namespace: chebi_ontology def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." [] subset: 3_STAR synonym: "halometallate anions" RELATED [ChEBI] is_a: CHEBI:33240 ! coordination entity is_a: CHEBI:33273 ! polyatomic anion [Term] id: CHEBI:51519 name: perhalometallate anion namespace: chebi_ontology def: "A halometallate anion where all of the ligands coordinated to the metal atom are halido ligands." [] subset: 3_STAR synonym: "perhalometallate anions" RELATED [ChEBI] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51527 name: fluorometallate anion namespace: chebi_ontology def: "An anionic coordination entity where fluorido ligands are coordinated to a metal centre." [] subset: 3_STAR synonym: "fluoridometallate anion" RELATED [ChEBI] synonym: "fluorometallate anions" RELATED [ChEBI] is_a: CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51528 name: perfluorometallate anion namespace: chebi_ontology def: "An anionic coordination entity where all of the ligands coordinated to the metal atom are fluorido ligands." [] subset: 3_STAR synonym: "perfluorometallate anions" RELATED [ChEBI] is_a: CHEBI:51519 ! perhalometallate anion is_a: CHEBI:51527 ! fluorometallate anion [Term] id: CHEBI:51529 name: halometallate salt namespace: chebi_ontology def: "A salt where the anion is a halometallate anion." [] subset: 3_STAR synonym: "halometallate salts" RELATED [ChEBI] is_a: CHEBI:24866 ! salt relationship: has_part CHEBI:51518 ! halometallate anion [Term] id: CHEBI:51530 name: perhalometallate salt namespace: chebi_ontology def: "A salt where the anion is a perhalometallate anion." [] subset: 3_STAR synonym: "perhalometallate salts" RELATED [ChEBI] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51519 ! perhalometallate anion [Term] id: CHEBI:51531 name: perfluorometallate salt namespace: chebi_ontology def: "A salt where the anion is a perfluorometallate anion." [] subset: 3_STAR synonym: "perfluorometallate salts" RELATED [ChEBI] is_a: CHEBI:51530 ! perhalometallate salt is_a: CHEBI:51532 ! fluorometallate salt relationship: has_part CHEBI:51528 ! perfluorometallate anion [Term] id: CHEBI:51532 name: fluorometallate salt namespace: chebi_ontology def: "A salt where the anion is an fluorometallate anion." [] subset: 3_STAR synonym: "fluoridometallate salt" RELATED [ChEBI] synonym: "fluorometallate salts" RELATED [ChEBI] is_a: CHEBI:51529 ! halometallate salt relationship: has_part CHEBI:51527 ! fluorometallate anion [Term] id: CHEBI:51545 name: 1,2-benzoxazoles namespace: chebi_ontology def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the O atom positioned adjacent to one of the positions of ring fusion." [] subset: 3_STAR is_a: CHEBI:51549 ! benzisoxazole [Term] id: CHEBI:51549 name: benzisoxazole namespace: chebi_ontology def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton." [] subset: 3_STAR synonym: "benzisoxazoles" RELATED [ChEBI] is_a: CHEBI:46700 ! benzoxazole [Term] id: CHEBI:51569 name: N-acyl-amino acid namespace: chebi_ontology alt_id: CHEBI:21653 alt_id: CHEBI:22226 def: "A carboxamide resulting from the formal condensation of a carboxylic acid with the amino group of an amino acid." [] subset: 3_STAR synonym: "acyl-amino-acid" RELATED [ChEBI] synonym: "acyl-amino-acids" RELATED [ChEBI] synonym: "acylamino acids" RELATED [ChEBI] synonym: "N-acyl amino acid" RELATED [ChEBI] synonym: "N-acyl amino acids" RELATED [ChEBI] synonym: "N-acyl-amino-acid" RELATED [ChEBI] synonym: "N-acyl-amino-acids" RELATED [ChEBI] synonym: "N-acylamino acid" RELATED [ChEBI] synonym: "N-acylamino acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:33709 ! amino acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51570 name: biotins namespace: chebi_ontology def: "Compounds containing a biotin (5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid) skeleton." [] subset: 3_STAR is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:38295 ! azabicycloalkane is_a: CHEBI:38297 ! thiabicycloalkane is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:51580 name: phthalocyanines is_a: CHEBI:36309 ! cyclic tetrapyrrole [Term] id: CHEBI:51584 name: metallophthalocyanines is_a: CHEBI:33909 ! metallotetrapyrrole is_a: CHEBI:51580 ! phthalocyanines [Term] id: CHEBI:51585 name: metallophthalocyanine is_a: CHEBI:51584 ! metallophthalocyanines [Term] id: CHEBI:51614 name: diarylmethane namespace: chebi_ontology def: "Any compound containing two aryl groups connected by a single C atom." [] subset: 3_STAR synonym: "diarylmethanes" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:51683 name: methoxybenzenes namespace: chebi_ontology def: "Any aromatic ether that consists of a benzene skeleton substituted with one or more methoxy groups." [] subset: 3_STAR synonym: "methoxybenzene" RELATED [ChEBI] is_a: CHEBI:22712 ! benzenes is_a: CHEBI:35618 ! aromatic ether [Term] id: CHEBI:51685 name: diborane namespace: chebi_ontology def: "Boranes containing only two B atoms, linked either directly by a B-B bond or via hydrogen bridging atoms." [] subset: 3_STAR synonym: "diboranes" RELATED [ChEBI] is_a: CHEBI:33589 ! boranes [Term] id: CHEBI:51688 name: enal namespace: chebi_ontology def: "An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." [] subset: 3_STAR synonym: "enals" RELATED [ChEBI] is_a: CHEBI:51718 ! alpha,beta-unsaturated aldehyde 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 "C3HOR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "53.03940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "53.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C(\\[*])=C(/[*])[*]" xsd:string [Term] id: CHEBI:51689 name: enone namespace: chebi_ontology def: "An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position." [] subset: 3_STAR synonym: "enones" RELATED [ChEBI] xref: Wikipedia:Enone is_a: CHEBI:51721 ! alpha,beta-unsaturated ketone 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 "C3OR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "52.03150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "51.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=C(\\[*])C([*])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51702 name: enoate ester namespace: chebi_ontology def: "An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position." [] subset: 3_STAR synonym: "enoate" RELATED [ChEBI] synonym: "enoate esters" RELATED [ChEBI] synonym: "enoates" RELATED [ChEBI] is_a: CHEBI:51737 ! alpha,beta-unsaturated carboxylic ester 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 "C3O2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "68.03090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "67.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=C(\\[*])C(=O)O[*]" xsd:string [Term] id: CHEBI:51718 name: alpha,beta-unsaturated aldehyde namespace: chebi_ontology def: "An aldehyde of general formula R(1)R(2)C=CR(3)-CH=O or RC#C-CH=O in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] subset: 3_STAR synonym: "alpha,beta-unsaturated aldehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:51721 name: alpha,beta-unsaturated ketone namespace: chebi_ontology def: "A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the ketonic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] subset: 3_STAR synonym: "alpha,beta-unsaturated ketones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51737 name: alpha,beta-unsaturated carboxylic ester namespace: chebi_ontology def: "A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] subset: 3_STAR synonym: "alpha,beta-unsaturated carboxylic esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester [Term] id: CHEBI:51750 name: alpha,beta-unsaturated carboxylic acid amide namespace: chebi_ontology def: "A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." [] subset: 3_STAR synonym: "alpha,beta-unsaturated amide" RELATED [ChEBI] synonym: "alpha,beta-unsaturated carboxamide" RELATED [ChEBI] synonym: "alpha,beta-unsaturated monocarboxylic acid amide" RELATED [ChEBI] synonym: "alpha,beta-unsaturated monocarboxylic acid amides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:51751 name: enamide namespace: chebi_ontology def: "An alpha,beta-unsaturated carboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position." [] subset: 3_STAR synonym: "enamides" RELATED [ChEBI] is_a: CHEBI:51750 ! alpha,beta-unsaturated carboxylic acid amide 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 "C3NOR5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "66.03820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "65.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]" xsd:string [Term] id: CHEBI:51851 name: ketonitrile namespace: chebi_ontology def: "A compound containing both ketone and nitrile functionalities." [] subset: 3_STAR synonym: "ketonitriles" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone is_a: CHEBI:18379 ! nitrile [Term] id: CHEBI:51852 name: alpha-ketonitrile namespace: chebi_ontology def: "A ketonitrile where the ketone and nitrile functionalities are on adjacent atoms." [] subset: 3_STAR synonym: "alpha-ketonitriles" RELATED [ChEBI] is_a: CHEBI:51851 ! ketonitrile [Term] id: CHEBI:51856 name: methylphenidate(1+) namespace: chebi_ontology subset: 3_STAR synonym: "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:6887 ! methylphenidate property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H20NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUGOZIWVEXMGBE-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.31414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "234.14886" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)C(C1CCCC[NH2+]1)c1ccccc1" xsd:string [Term] id: CHEBI:51857 name: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate namespace: chebi_ontology def: "A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate." [] subset: 3_STAR synonym: "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate" RELATED [ChEBI] xref: Beilstein:6116308 {source="Beilstein"} is_a: CHEBI:84276 ! methyl phenyl(piperidin-2-yl)acetate relationship: is_enantiomer_of CHEBI:51860 ! dexmethylphenidate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H19NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUGOZIWVEXMGBE-STQMWFEESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.30620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.14158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)[C@H]([C@@H]1CCCCN1)c1ccccc1" xsd:string [Term] id: CHEBI:51860 name: dexmethylphenidate namespace: chebi_ontology def: "A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate." [] subset: 3_STAR synonym: "(+)-threo-methylphenidate" RELATED [ChemIDplus] synonym: "d-threo-methylphenidate" RELATED [ChemIDplus] synonym: "dexmethylphenidate" RELATED INN [WHO_MedNet] synonym: "dexmethylphenidatum" RELATED INN [WHO_MedNet] synonym: "dexmetilfenidato" RELATED INN [WHO_MedNet] synonym: "methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl (R)-phenyl[(R)-piperidin-2-yl]acetate" RELATED [ChEBI] xref: Beilstein:6116309 {source="Beilstein"} xref: CAS:40431-64-9 {source="ChemIDplus"} xref: Drug_Central:836 {source="DrugCentral"} xref: Wikipedia:Dexmethylphenidate is_a: CHEBI:84276 ! methyl phenyl(piperidin-2-yl)acetate relationship: has_role CHEBI:37962 ! adrenergic agent relationship: is_enantiomer_of CHEBI:51857 ! methyl (S)-phenyl[(S)-piperidin-2-yl]acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H19NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUGOZIWVEXMGBE-CHWSQXEVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.30620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.14158" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1" xsd:string [Term] id: CHEBI:51867 name: methyl ketone namespace: chebi_ontology def: "A ketone of formula RC(=O)CH3 (R =/= H)." [] subset: 3_STAR synonym: "methyl ketones" RELATED [ChEBI] synonym: "phenolic ketone" RELATED [] is_a: CHEBI:17087 ! ketone is_a: CHEBI:72544 ! flavonoids property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:51874 name: auramine O free base namespace: chebi_ontology def: "A member of the class of imines that is benzophenone imine carrying two dimethylamino substituents at positions 4 and 4'. The hydrochloride salt is the biological stain 'auramine O'" [] subset: 3_STAR synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)" RELATED [ChemIDplus] synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline)" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Dimethylaminobenzophenonimide" RELATED [ChEBI] synonym: "Apyonine auramine base" RELATED [ChemIDplus] synonym: "auramine" RELATED [ChEBI] synonym: "Auramine (free base)" RELATED [ChemIDplus] synonym: "Bis(p-dimethylaminophenyl)methyleneimine" RELATED [ChemIDplus] synonym: "Brilliant Oil Yellow" RELATED [ChemIDplus] synonym: "C.I. 41000B" RELATED [ChemIDplus] synonym: "C.I. Solvent Yellow 34" RELATED [ChemIDplus] synonym: "CI Basic Yellow 2, free base" RELATED [ChemIDplus] synonym: "Tetramethyl-p-diamino-imido-benzophenone" RELATED [ChemIDplus] synonym: "Yellow pyoctanine" RELATED [ChemIDplus] xref: Beilstein:2215338 {source="Beilstein"} xref: CAS:492-80-8 {source="ChemIDplus"} xref: CAS:492-80-8 {source="KEGG COMPOUND"} xref: KEGG:C19193 xref: Reaxys:2215338 {source="Reaxys"} is_a: CHEBI:24783 ! imine is_a: CHEBI:48975 ! substituted aniline is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:77178 ! histological dye relationship: is_conjugate_base_of CHEBI:87485 ! auramine O(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H21N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JPIYZTWMUGTEHX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.36886" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.17355" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C" xsd:string [Term] id: CHEBI:51915 name: indolocarbazole namespace: chebi_ontology def: "Compounds based upon an indolo[2,3-a]carbazole skeleton." [] subset: 3_STAR synonym: "indolocarbazoles" RELATED [ChEBI] is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:51917 name: formamidines namespace: chebi_ontology def: "Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H)." [] subset: 3_STAR is_a: CHEBI:35359 ! carboxamidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHN2R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "41.03200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "41.01397" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=N[*])N([*])[*]" xsd:string [Term] id: CHEBI:51937 name: butyronitrile namespace: chebi_ontology def: "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a propyl group." [] subset: 3_STAR synonym: "1-Cyanopropane" RELATED [ChemIDplus] synonym: "butanenitrile" EXACT IUPAC_NAME [IUPAC] synonym: "Butyric acid nitrile" RELATED [ChemIDplus] synonym: "n-Butanitrile" RELATED [NIST_Chemistry_WebBook] synonym: "n-butyronitrile" RELATED [ChEBI] synonym: "n-propyl cyanide" RELATED [ChEBI] synonym: "propyl cyanide" RELATED [ChEBI] xref: Beilstein:1361452 {source="Beilstein"} xref: CAS:109-74-0 {source="NIST Chemistry WebBook"} xref: CAS:109-74-0 {source="ChemIDplus"} xref: MetaCyc:CPD-12327 xref: PMID:21702510 {source="Europe PMC"} xref: PMID:23919523 {source="Europe PMC"} xref: PMID:24533637 {source="Europe PMC"} xref: Reaxys:1361452 {source="Reaxys"} xref: Wikipedia:Butyronitrile is_a: CHEBI:80291 ! aliphatic nitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KVNRLNFWIYMESJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "69.10512" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.05785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC#N" xsd:string [Term] id: CHEBI:51958 name: organic polycyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic polycyclic compounds" RELATED [ChEBI] is_a: CHEBI:33635 ! polycyclic compound is_a: CHEBI:33832 ! organic cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:51959 name: organic tricyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic tricyclic compounds" RELATED [ChEBI] is_a: CHEBI:51958 ! organic polycyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:52090 name: methoxide namespace: chebi_ontology def: "An organic anion that is the conjugate base of methanol." [] subset: 3_STAR synonym: "methoxide ion" RELATED [ChEBI] xref: Reaxys:1839368 {source="Reaxys"} xref: Reaxys:1839368 "Reaxys" is_a: CHEBI:25696 ! organic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH3O/c1-2/h1H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBTOZLQBSIZIKS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.03390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.01894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[O-]" xsd:string [Term] id: CHEBI:52092 name: ethoxide namespace: chebi_ontology def: "An organic anion that is the conjugate base of ethanol." [] subset: 3_STAR synonym: "ethoxy anion" RELATED [ChEBI] xref: Beilstein:1839415 "Beilstein" xref: Beilstein:1839415 {source="Beilstein"} xref: Reaxys:1839415 {source="Reaxys"} xref: Reaxys:1839415 "Reaxys" is_a: CHEBI:25696 ! organic anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16236 ! ethanol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HHFAWKCIHAUFRX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.06050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.03459" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[O-]" xsd:string [Term] id: CHEBI:52145 name: pyrrolidinium ion namespace: chebi_ontology def: "The ion formed by protonating nitrogen in pyrrolidine." [] subset: 3_STAR synonym: "pyrrolidine" RELATED [UniProt] synonym: "pyrrolidinium" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidinium ion" EXACT [ChEBI] xref: MetaCyc:PYRROLIDINE is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:33135 ! pyrrolidine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWRDLPDLKQPQOW-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.12890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.08078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CC[NH2+]C1" xsd:string [Term] id: CHEBI:52153 name: 2-diethylaminoethanol namespace: chebi_ontology def: "A member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups." [] subset: 3_STAR synonym: "2-(diethylamino)ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "beta-(diethylamino)ethyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "beta-hydroxytriethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "DEAE" RELATED [NIST_Chemistry_WebBook] synonym: "Diethyl(2-hydroxyethyl)amine" RELATED [ChemIDplus] synonym: "Diethylaminoethanol" RELATED [ChemIDplus] synonym: "diethylethanolamine" RELATED [ChemIDplus] synonym: "diethylmonoethanolamine" RELATED [ChemIDplus] synonym: "N,N-Diethyl-2-aminoethanol" RELATED [NIST_Chemistry_WebBook] synonym: "N,N-diethyl-N-(beta-hydroxyethyl)amine" RELATED [ChemIDplus] synonym: "N,N-Diethylethanolamine" RELATED [ChemIDplus] xref: Beilstein:741863 {source="Beilstein"} xref: CAS:100-37-8 {source="ChemIDplus"} xref: CAS:100-37-8 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0033971 xref: PMID:22325017 {source="Europe PMC"} xref: Reaxys:741863 {source="Reaxys"} xref: Wikipedia:2-Diethylaminoethanol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:16000 ! ethanolamine relationship: has_parent_hydride CHEBI:35026 ! triethylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H15NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BFSVOASYOCHEOV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.18940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.11536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CCO" xsd:string [Term] id: CHEBI:52157 name: organic heteroheptacyclic compound namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:52206 name: biochemical role namespace: chebi_ontology def: "A biological role played by the molecular entity or part thereof within a biochemical context." [] subset: 3_STAR is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52208 name: biophysical role namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52209 name: aetiopathogenetic role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof which causes the development of a pathological process." [] subset: 3_STAR synonym: "etiopathogenetic agent" RELATED [ChEBI] synonym: "etiopathogenetic role" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52210 name: pharmacological role namespace: chebi_ontology def: "A biological role which describes how a drug interacts within a biological system and how the interactions affect its medicinal properties." [] subset: 3_STAR is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52211 name: physiological role namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24432 ! biological role property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:52214 name: ligand namespace: chebi_ontology def: "Any molecule or ion capable of binding to a central metal atom to form coordination complexes." [] subset: 3_STAR synonym: "ligands" RELATED [ChEBI] xref: Wikipedia:Ligand is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:52215 name: photochemical role namespace: chebi_ontology def: "A chemical role played by the molecular entity or part thereof in a photochemical process." [] subset: 3_STAR synonym: "photochemical roles" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:52217 name: pharmaceutical namespace: chebi_ontology alt_id: CHEBI:33293 alt_id: CHEBI:33294 def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." [] subset: 3_STAR synonym: "farmaco" RELATED [ChEBI] synonym: "medicament" RELATED [ChEBI] synonym: "pharmaceuticals" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:52221 name: isothiocyanate namespace: chebi_ontology alt_id: CHEBI:183101 alt_id: CHEBI:24927 alt_id: CHEBI:24929 def: "An organosulfur compound with the general formula R-N=C=S." [] subset: 3_STAR synonym: "an isothiocyanate" RELATED [UniProt] synonym: "isothiocyanates" RELATED [ChEBI] xref: MetaCyc:ISOTHIOCYANATES xref: PMID:21783213 {source="SUBMITTER"} xref: Wikipedia:Isothiocyanate is_a: CHEBI:33261 ! organosulfur compound relationship: has_functional_parent CHEBI:24928 ! isothiocyanic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CNSR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.97515" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N=C=S" xsd:string [Term] id: CHEBI:52242 name: 1,4-diphenylbenzene namespace: chebi_ontology def: "A para-terphenyl that consists of benzene attached to two phenyl units at positions 1 and 4 respectively." [] subset: 3_STAR synonym: "1,1':4',1''-Terphenyl" RELATED [ChemIDplus] synonym: "1,4-diphenylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "4-Phenylbiphenyl" RELATED [ChemIDplus] synonym: "p-Diphenylbenzene" RELATED [ChemIDplus] synonym: "p-Terphenyl" RELATED [ChemIDplus] synonym: "p-Triphenyl" RELATED [ChemIDplus] synonym: "PTP" RELATED [ChemIDplus] synonym: "Santowax P" RELATED [ChemIDplus] xref: Beilstein:1908447 {source="Beilstein"} xref: CAS:92-94-4 {source="ChemIDplus"} xref: CAS:92-94-4 {source="NIST Chemistry WebBook"} xref: PMID:17269654 {source="Europe PMC"} xref: Reaxys:1908447 {source="Reaxys"} is_a: CHEBI:75874 ! para-terphenyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H14" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XJKSTNDFUHDPQJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "230.30380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "230.10955" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" xsd:string [Term] id: CHEBI:52289 name: wortmannin namespace: chebi_ontology alt_id: CHEBI:43674 subset: 3_STAR synonym: "(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "Wartmannin" RELATED [ChemIDplus] xref: Beilstein:67676 {source="Beilstein"} xref: CAS:19545-26-7 {source="ChemIDplus"} xref: CAS:19545-26-7 {source="KEGG COMPOUND"} xref: DrugBank:DB08059 xref: HMDB:HMDB0259902 xref: KEGG:C15181 xref: KNApSAcK:C00023672 xref: LINCS:LSM-3947 xref: MetaCyc:CPD-11924 xref: PDBeChem:KWT xref: PMID:11090628 {source="Europe PMC"} xref: PMID:18703838 {source="Europe PMC"} xref: PMID:19805105 {source="Europe PMC"} xref: PMID:20017609 {source="Europe PMC"} xref: PMID:22003059 {source="Europe PMC"} xref: PMID:22056625 {source="Europe PMC"} xref: PMID:22524784 {source="Europe PMC"} xref: PMID:25449276 {source="Europe PMC"} xref: PMID:27375631 {source="Europe PMC"} xref: PMID:28000865 {source="Europe PMC"} xref: PMID:28474885 {source="Europe PMC"} xref: PMID:30036994 {source="Europe PMC"} xref: PMID:32052028 {source="Europe PMC"} xref: PMID:34306363 {source="Europe PMC"} xref: Reaxys:67676 {source="Reaxys"} xref: Wikipedia:Wortmannin is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:132992 ! radiosensitizing agent relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50914 ! EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor relationship: has_role CHEBI:76964 ! Penicillium metabolite relationship: has_role CHEBI:88230 ! autophagy inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H24O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QDLHCMPXEPAAMD-QAIWCSMKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "428.437" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "428.14712" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C" xsd:string [Term] id: CHEBI:52290 name: mitogen namespace: chebi_ontology def: "A chemical substance that encourages a cell to commence cell division, triggering mitosis." [] subset: 3_STAR synonym: "mitogens" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:52342 name: ethyl formate namespace: chebi_ontology def: "A formate ester resulting from the formal condensation of formic acid with ethanol." [] subset: 3_STAR synonym: "Aethylformiat" RELATED [ChemIDplus] synonym: "Areginal" RELATED [ChemIDplus] synonym: "Carboxylic acid oxaethane" RELATED [ChemIDplus] synonym: "ethyl formate" EXACT [UniProt] synonym: "ethyl formate" EXACT IUPAC_NAME [IUPAC] synonym: "Ethyl formic ester" RELATED [ChemIDplus] synonym: "Ethyl methanoate" RELATED [ChemIDplus] synonym: "Ethyle (formiate d')" RELATED [ChemIDplus] synonym: "Ethylformiaat" RELATED [ChemIDplus] synonym: "formiato de etilo" RELATED [ChEBI] synonym: "Formic acid, ethyl ester" RELATED [ChemIDplus] synonym: "Formic ether" RELATED [ChemIDplus] xref: Beilstein:906769 {source="Beilstein"} xref: CAS:109-94-4 {source="NIST Chemistry WebBook"} xref: CAS:109-94-4 {source="ChemIDplus"} xref: HMDB:HMDB0031229 xref: Patent:CN1112546 xref: Patent:WO03061384 xref: PMID:19466692 {source="Europe PMC"} xref: PMID:21780282 {source="Europe PMC"} xref: PMID:24498732 {source="Europe PMC"} xref: Reaxys:906769 {source="Reaxys"} xref: Wikipedia:Ethyl_formate is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:52343 ! formate ester relationship: has_role CHEBI:39276 ! fumigant 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 "C3H6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WBJINCZRORDGAQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.07850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.03678" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC=O" xsd:string [Term] id: CHEBI:52343 name: formate ester namespace: chebi_ontology def: "An ester of formic acid." [] subset: 3_STAR synonym: "formate" RELATED [ChEBI] synonym: "formate esters" RELATED [ChEBI] synonym: "formates" RELATED [ChEBI] synonym: "formic acid esters" RELATED [ChEBI] synonym: "formic ester" RELATED [ChEBI] synonym: "formyl ester" RELATED [ChEBI] xref: Patent:US2617821 xref: Patent:WO2006088253 is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:30751 ! formic acid [Term] id: CHEBI:52357 name: chlorine dioxide namespace: chebi_ontology subset: 3_STAR synonym: "ClO2(.)" RELATED [IUPAC] synonym: "dioxygen chloride" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:37750 ! chlorine oxide relationship: has_role CHEBI:132717 ! bleaching agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "67.452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "66.95868" xsd:string [Term] id: CHEBI:52362 name: ortho-fused heteroarene namespace: chebi_ontology def: "An ortho-fused compound in which at least one of the rings contains at least one heteroatom." [] subset: 3_STAR synonym: "ortho-fused heteroarenes" RELATED [ChEBI] is_a: CHEBI:33637 ! ortho-fused compound is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:52395 name: oxyketone namespace: chebi_ontology def: "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group." [] subset: 3_STAR synonym: "oxyketones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:52396 name: alpha-oxyketone namespace: chebi_ontology def: "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to the same carbon atom." [] subset: 3_STAR synonym: "alpha-oxyketones" RELATED [ChEBI] is_a: CHEBI:52395 ! oxyketone [Term] id: CHEBI:52424 name: EC 3.2.1.* (glycosidase) inhibitor namespace: chebi_ontology alt_id: CHEBI:76776 def: "An EC 3.2.* (glycosylase) inhibitor that interferes with the action of any glycosidase (i.e. enzymes hydrolysing O- and S-glycosyl compounds, EC 3.2.1.*)." [] subset: 3_STAR synonym: "EC 3.2.1.* (glycosidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.2.1.* inhibitor" RELATED [ChEBI] synonym: "EC 3.2.1.* inhibitors" RELATED [ChEBI] synonym: "glycosidase (EC 3.2.1.*) inhibitor" RELATED [ChEBI] synonym: "glycosidase (EC 3.2.1.*) inhibitors" RELATED [ChEBI] synonym: "glycosidase inhibitor" RELATED [ChEBI] synonym: "glycosidase inhibitors" RELATED [ChEBI] synonym: "glycoside hydrolase inhibitors" RELATED [ChEBI] is_a: CHEBI:76761 ! EC 3.2.* (glycosylase) inhibitor [Term] id: CHEBI:52425 name: EC 3.2.1.18 (exo-alpha-sialidase) inhibitor namespace: chebi_ontology def: "An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein (EC 3.2.1.18), thus preventing the virus from budding from the host cell." [] subset: 3_STAR synonym: "acetylneuraminidase inhibitor" RELATED [ChEBI] synonym: "acetylneuraminidase inhibitors" RELATED [ChEBI] synonym: "acetylneuraminyl hydrolase inhibitor" RELATED [ChEBI] synonym: "acetylneuraminyl hydrolase inhibitors" RELATED [ChEBI] synonym: "alpha-neuraminidase inhibitor" RELATED [ChEBI] synonym: "alpha-neuraminidase inhibitors" RELATED [ChEBI] synonym: "EC 3.2.1.18 (exo-alpha-sialidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.2.1.18 inhibitor" RELATED [ChEBI] synonym: "EC 3.2.1.18 inhibitors" RELATED [ChEBI] synonym: "exo-alpha-sialidase (EC 3.2.1.18) inhibitor" RELATED [ChEBI] synonym: "exo-alpha-sialidase (EC 3.2.1.18) inhibitors" RELATED [ChEBI] synonym: "exo-alpha-sialidase inhibitor" RELATED [ChEBI] synonym: "exo-alpha-sialidase inhibitors" RELATED [ChEBI] synonym: "N-acylneuraminate glycohydrolase inhibitor" RELATED [ChEBI] synonym: "N-acylneuraminate glycohydrolase inhibitors" RELATED [ChEBI] synonym: "neuraminidase inhibitor" RELATED [ChEBI] synonym: "neuraminidase inhibitors" RELATED [ChEBI] synonym: "sialidase inhibitor" RELATED [ChEBI] synonym: "sialidase inhibitors" RELATED [ChEBI] is_a: CHEBI:36044 ! antiviral drug is_a: CHEBI:52424 ! EC 3.2.1.* (glycosidase) inhibitor [Term] id: CHEBI:52440 name: cephalosporin carboxylic acid anion namespace: chebi_ontology subset: 3_STAR synonym: "cephalosporin carboxylate" RELATED [ChEBI] synonym: "cephalosporin carboxylates" RELATED [ChEBI] synonym: "cephalosporin carboxylic acid anions" RELATED [ChEBI] synonym: "cephalosporincarboxylate" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion [Term] id: CHEBI:52496 name: phenylcarbamic acid namespace: chebi_ontology subset: 3_STAR synonym: "Carbanilic acid" RELATED [ChemIDplus] synonym: "Carbanilsaeure" RELATED [ChemIDplus] synonym: "phenylcarbamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Phenylcarbamidsaeure" RELATED [ChemIDplus] xref: Beilstein:2802524 {source="Beilstein"} xref: CAS:501-82-6 {source="ChemIDplus"} is_a: CHEBI:33709 ! amino acid relationship: has_functional_parent CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PWXJULSLLONQHY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "137.13600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "137.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)Nc1ccccc1" xsd:string [Term] id: CHEBI:52497 name: maneb namespace: chebi_ontology def: "A polymeric complex of manganese with the ethylene bis(dithiocarbamate) anionic ligand. An agrochemical fungicide, it is used to control a variety of diseases including blight, leaf spot, rust, downy mildew and scab." [] subset: 3_STAR synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']manganese" EXACT IUPAC_NAME [IUPAC] synonym: "manganese ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC] xref: Beilstein:3747585 {source="Beilstein"} xref: CAS:12427-38-2 {source="ChemIDplus"} xref: CAS:12427-38-2 {source="KEGG COMPOUND"} xref: KEGG:C15231 xref: Pesticides:maneb {source="Alan Wood's Pesticides"} xref: PMID:18605226 {source="Europe PMC"} xref: PMID:20188092 {source="Europe PMC"} xref: PMID:20430411 {source="Europe PMC"} xref: PMID:21314462 {source="Europe PMC"} xref: PMID:21402726 {source="Europe PMC"} xref: PMID:23764462 {source="Europe PMC"} xref: PMID:24936438 {source="Europe PMC"} xref: PMID:25275677 {source="Europe PMC"} xref: PPDB:426 xref: Reaxys:3747585 {source="Reaxys"} xref: Wikipedia:Maneb is_a: CHEBI:60027 ! polymer relationship: has_part CHEBI:35117 ! manganese coordination entity relationship: has_part CHEBI:83060 ! dithiocarbamate salt relationship: has_role CHEBI:50910 ! neurotoxin 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 "(C4H6MnN2S4)n" xsd:string [Term] id: CHEBI:52498 name: zineb namespace: chebi_ontology def: "A polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU." [] subset: 3_STAR synonym: "[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']zinc" EXACT IUPAC_NAME [IUPAC] synonym: "zinc ethane-1,2-diyldicarbamodithioate" RELATED [IUPAC] xref: Beilstein:4165797 {source="Beilstein"} xref: CAS:12122-67-7 {source="KEGG COMPOUND"} xref: CAS:12122-67-7 {source="ChemIDplus"} xref: KEGG:C15232 xref: Patent:CN1648120 xref: Patent:US2690448 xref: Pesticides:zineb {source="Alan Wood's Pesticides"} xref: PMID:22155123 {source="Europe PMC"} xref: PMID:23871785 {source="Europe PMC"} xref: PMID:465777 {source="Europe PMC"} xref: PPDB:683 xref: Reaxys:4165797 {source="Reaxys"} xref: Wikipedia:Zineb is_a: CHEBI:33839 ! macromolecule is_a: CHEBI:36566 ! zinc coordination entity is_a: CHEBI:83060 ! dithiocarbamate salt relationship: has_part CHEBI:77308 ! ethylenebis(dithiocarbamate) 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 "C4H6N2S4Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMHNZOICSMBGDH-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.77300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.87052" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zn++].[S-]C(=S)NCCNC([S-])=S" xsd:string [Term] id: CHEBI:52557 name: tetracyclic diterpenoid namespace: chebi_ontology def: "A diterpenoid with a tetracyclic skeleton." [] subset: 3_STAR synonym: "tetracyclic diterpenoids" RELATED [ChEBI] is_a: CHEBI:23849 ! diterpenoid [Term] id: CHEBI:52575 name: alkylglycerol namespace: chebi_ontology def: "A glycerol ether having at least one alkyl substituent on oxygen." [] subset: 3_STAR synonym: "alkylglycerols" RELATED [ChEBI] synonym: "O-alkylglycerol" RELATED [ChEBI] synonym: "O-alkylglycerols" RELATED [ChEBI] is_a: CHEBI:24353 ! glycerol ether [Term] id: CHEBI:52625 name: inorganic hydroxy compound namespace: chebi_ontology subset: 3_STAR synonym: "inorganic hydroxides" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides is_a: CHEBI:24835 ! inorganic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:52646 name: leptomycin B namespace: chebi_ontology def: "A leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17." [] subset: 3_STAR synonym: "(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "antibiotic ATS 1287B" RELATED [ChEBI] synonym: "Antibiotic CI 940" RELATED [ChemIDplus] synonym: "Antibiotic CL 1957A" RELATED [ChemIDplus] synonym: "Antibiotic PD 114720" RELATED [ChEBI] synonym: "ATS 1287B" RELATED [ChEBI] synonym: "LMB" RELATED [ChEBI] xref: Beilstein:7958583 {source="Beilstein"} xref: Beilstein:8299374 {source="Beilstein"} xref: CAS:87081-35-4 {source="ChemIDplus"} xref: PMID:10421839 {source="Europe PMC"} xref: PMID:10430904 {source="Europe PMC"} xref: PMID:11134317 {source="Europe PMC"} xref: PMID:12468543 {source="Europe PMC"} xref: PMID:16964287 {source="Europe PMC"} xref: PMID:6874586 {source="Europe PMC"} xref: PMID:9683540 {source="Europe PMC"} xref: Reaxys:8299374 {source="Reaxys"} is_a: CHEBI:140345 ! hydroxy polyunsaturated fatty acid is_a: CHEBI:52651 ! leptomycin relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C33H48O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YACHGFWEQXFSBS-XYERBDPFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "540.73060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "540.34509" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(\\C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O" xsd:string [Term] id: CHEBI:52651 name: leptomycin namespace: chebi_ontology def: "A complex, very long chain, polyunsaturated fatty acid whose core structure comprises 8-oxononadeca-2,10,12,16,18-pentaenoic acid having methyl substituents at positions 3, 5, 7, 9, 11 and 15 and a 3,6-dihydropyran-6-one-2-yl group at position 19." [] subset: 3_STAR synonym: "leptomycins" RELATED [ChEBI] xref: CAS:88026-21-5 {source="ChemIDplus"} xref: PMID:6874586 {source="Europe PMC"} is_a: CHEBI:24654 ! hydroxy fatty acid is_a: CHEBI:25000 ! lactone is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:35819 ! branched-chain fatty acid is_a: CHEBI:59644 ! oxo fatty acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_functional_parent CHEBI:28866 ! tetracosanoic acid [Term] id: CHEBI:52726 name: proteasome inhibitor namespace: chebi_ontology def: "A drug that blocks the action of proteasomes, cellular complexes that break down proteins." [] subset: 3_STAR synonym: "proteasome inhibitors" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:52837 name: quinolinium ion namespace: chebi_ontology subset: 3_STAR synonym: "quinolinium ion" EXACT [ChEBI] synonym: "quinolinium ions" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation [Term] id: CHEBI:52845 name: cyclic organic group namespace: chebi_ontology def: "An organic group that consists of a closed ring. It may be a substituent or a skeleton." [] subset: 3_STAR synonym: "cyclic organic groups" RELATED [ChEBI] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:52855 name: inorganic nanoparticle namespace: chebi_ontology def: "A nanoparticle that contains no carbon." [] subset: 3_STAR synonym: "inorganic nanoparticles" RELATED [ChEBI] is_a: CHEBI:50803 ! nanoparticle [Term] id: CHEBI:52990 name: tin oxide namespace: chebi_ontology def: "A metal oxide containing tin and oxygen." [] subset: 3_STAR synonym: "oxides of tin" RELATED [ChEBI] synonym: "tin oxides" RELATED [ChEBI] is_a: CHEBI:133331 ! metal oxide is_a: CHEBI:27008 ! tin molecular entity [Term] id: CHEBI:52991 name: tin dioxide namespace: chebi_ontology def: "A tin oxide compound consisting of tin(IV) covalently bound to two oxygen atoms." [] subset: 3_STAR synonym: "Cassiterite" RELATED [ChemIDplus] synonym: "Flowers of tin" RELATED [ChemIDplus] synonym: "Stannic anhydride" RELATED [ChemIDplus] synonym: "Stannic dioxide" RELATED [ChemIDplus] synonym: "Stannic oxide" RELATED [ChemIDplus] synonym: "stannic oxide" RELATED [SUBMITTER] synonym: "tin dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "Tin Oxide" RELATED [ChemIDplus] synonym: "Tin Peroxide" RELATED [ChemIDplus] synonym: "tin(IV) oxide" EXACT IUPAC_NAME [IUPAC] synonym: "tin(IV) oxide" RELATED [SUBMITTER] synonym: "White tin oxide" RELATED [ChemIDplus] xref: CAS:1317-45-9 {source="ChemIDplus"} xref: CAS:18282-10-5 {source="ChemIDplus"} xref: CAS:18282-10-5 {source="NIST Chemistry WebBook"} xref: Gmelin:9355 {source="Gmelin"} is_a: CHEBI:52990 ! tin oxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O2Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2O.Sn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOLBLPGZBRYERU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.70900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.89203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=[Sn]=O" xsd:string [Term] id: CHEBI:53000 name: epitope namespace: chebi_ontology def: "The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds." [] subset: 3_STAR synonym: "antigenic determinant" RELATED [ChEBI] synonym: "epitope function" RELATED [ChEBI] synonym: "epitope role" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:53095 name: imidazolines namespace: chebi_ontology def: "Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position." [] subset: 3_STAR is_a: CHEBI:53123 ! diazoline [Term] id: CHEBI:53121 name: adenosine A2A receptor antagonist namespace: chebi_ontology def: "An antagonist at the A2A receptor." [] subset: 3_STAR synonym: "adenosine A2A receptor antagonists" RELATED [ChEBI] xref: Wikipedia:Adenosine_A2A_receptor is_a: CHEBI:71232 ! adenosine receptor antagonist [Term] id: CHEBI:53123 name: diazoline namespace: chebi_ontology def: "A five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond." [] subset: 3_STAR synonym: "diazolines" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:53156 name: polychlorobiphenyl namespace: chebi_ontology def: "A biphenyl compound containing between 2 and 10 chlorine atoms attached to the two benzene rings." [] subset: 3_STAR synonym: "PCB" RELATED [ChEBI] synonym: "PCBs" RELATED [ChEBI] synonym: "polychlorinated biphenyl" RELATED [ChEBI] synonym: "polychlorinated biphenyls" RELATED [ChEBI] synonym: "polychlorobiphenyls" RELATED [ChEBI] xref: Wikipedia:Polychlorinated_biphenyl is_a: CHEBI:134045 ! polychlorinated dibenzodioxines and related compounds is_a: CHEBI:35446 ! chlorobiphenyl relationship: has_role CHEBI:138015 ! endocrine disruptor [Term] id: CHEBI:53181 name: pristane namespace: chebi_ontology alt_id: CHEBI:77511 def: "A norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group." [] subset: 3_STAR synonym: "2,6,10,14-tetramethylpentadecane" EXACT IUPAC_NAME [IUPAC] synonym: "Bute hydrocarbon" RELATED [ChemIDplus] synonym: "Norphytan" RELATED [NIST_Chemistry_WebBook] synonym: "Norphytane" RELATED [ChemIDplus] synonym: "Pristan" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1720538 {source="Beilstein"} xref: Beilstein:1720538 {source="ChemIDplus"} xref: CAS:1921-70-6 {source="ChemIDplus"} xref: CAS:1921-70-6 {source="NIST Chemistry WebBook"} xref: MetaCyc:CPD-15252 xref: PMID:21725847 {source="Europe PMC"} xref: PMID:22076633 {source="Europe PMC"} xref: PMID:22160928 {source="Europe PMC"} xref: PMID:22391806 {source="Europe PMC"} xref: PMID:22422888 {source="Europe PMC"} xref: PMID:22678902 {source="Europe PMC"} xref: PMID:22702720 {source="Europe PMC"} xref: PMID:22917079 {source="Europe PMC"} xref: PMID:22933628 {source="Europe PMC"} xref: PMID:23249408 {source="Europe PMC"} xref: PMID:23342358 {source="Europe PMC"} xref: PMID:23450347 {source="Europe PMC"} xref: PMID:9574571 {source="Europe PMC"} xref: Reaxys:1720538 {source="Reaxys"} xref: Wikipedia:Pristane is_a: CHEBI:53182 ! norterpene is_a: CHEBI:83563 ! long-chain alkane relationship: has_role CHEBI:50847 ! immunological adjuvant relationship: has_role CHEBI:59163 ! biomarker property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H40" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XOJVVFBFDXDTEG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "268.52090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "268.31300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCC(C)CCCC(C)CCCC(C)C" xsd:string [Term] id: CHEBI:53182 name: norterpene namespace: chebi_ontology def: "Any hydrocarbon formed by loss of a methyl group from a terpene." [] subset: 3_STAR synonym: "nor-terpene" RELATED [ChEBI] synonym: "nor-terpenes" RELATED [ChEBI] synonym: "norterpenes" RELATED [ChEBI] is_a: CHEBI:24632 ! hydrocarbon [Term] id: CHEBI:53183 name: apo carotenoid namespace: chebi_ontology def: "A compound arising from loss of part of the carotene skeleton (excluding retinoids)" [] subset: 3_STAR synonym: "apo carotenoids" RELATED [ChEBI] synonym: "apocarotenoid" RELATED [ChEBI] synonym: "apocarotenoids" RELATED [ChEBI] is_a: CHEBI:24913 ! isoprenoid [Term] id: CHEBI:53212 name: isocyanates namespace: chebi_ontology def: "Organonitrogen compounds that are derivatives of isocyanic acid; compounds containing the isocyanate functional group -N=C=O (as opposed to the cyanate group, -O-C#N)." [] subset: 3_STAR synonym: "iso-cyanates" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:53213 name: diisocyanate namespace: chebi_ontology def: "An isocyanate compound containing two isocyanate functional groups. Manufactured for reaction with polyols in the production of polyurethanes." [] subset: 3_STAR synonym: "diisocyanates" RELATED [ChEBI] xref: PMID:17042142 {source="Europe PMC"} xref: PMID:22774468 {source="Europe PMC"} xref: PMID:23324746 {source="Europe PMC"} xref: PMID:23343863 {source="Europe PMC"} xref: PMID:23535363 {source="Europe PMC"} xref: PMID:23558852 {source="Europe PMC"} xref: PMID:23835991 {source="Europe PMC"} is_a: CHEBI:53212 ! isocyanates relationship: has_role CHEBI:50904 ! allergen [Term] id: CHEBI:53214 name: isophorone diisocyanate namespace: chebi_ontology def: "A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent." [] subset: 3_STAR synonym: "3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate" RELATED [ChemIDplus] synonym: "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC] synonym: "IPDI" RELATED [ChemIDplus] synonym: "Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester" RELATED [ChemIDplus] synonym: "Isophorone diamine diisocyanate" RELATED [ChemIDplus] synonym: "Isophorone diisocyanate" EXACT [ChemIDplus] xref: CAS:4098-71-9 {source="ChemIDplus"} xref: PMID:1447476 {source="Europe PMC"} xref: PMID:19851844 {source="Europe PMC"} xref: PMID:20817708 {source="Europe PMC"} xref: PMID:22237013 {source="Europe PMC"} xref: PMID:23218325 {source="Europe PMC"} xref: PMID:23394610 {source="Europe PMC"} xref: PMID:23484438 {source="Europe PMC"} xref: PMID:23548862 {source="Europe PMC"} xref: PMID:23564646 {source="Europe PMC"} xref: PMID:23648023 {source="Europe PMC"} xref: Wikipedia:Isophorone_diisocyanate is_a: CHEBI:53213 ! diisocyanate relationship: has_functional_parent CHEBI:34800 ! isophorone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H18N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NIMLQBUJDJZYEJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "222.28350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "222.13683" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O" xsd:string [Term] id: CHEBI:53216 name: dicyclohexylmethane-4,4'-diisocyanate namespace: chebi_ontology def: "A diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions." [] subset: 3_STAR synonym: "1,1'-methylenebis(4-isocyanatocyclohexane)" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Diisocyanatodicyclohexylmethane" RELATED [ChemIDplus] synonym: "4,4'-Methylenedi(cyclohexyl isocyanate)" RELATED [NIST_Chemistry_WebBook] synonym: "Bis(4-isocyanatocyclohexyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "dicyclohexylmethane 4,4'-diisocyanate" RELATED [ChEBI] synonym: "Dicyclohexylmethane-4,4'-di-isocyanate" RELATED [NIST_Chemistry_WebBook] synonym: "HMDI" RELATED [ChEBI] synonym: "Hydrogenated MDI" RELATED [ChemIDplus] synonym: "Hylene W" RELATED [ChemIDplus] synonym: "Isocyanic acid, methylenedi-4,1-cyclohexylene ester" RELATED [ChemIDplus] synonym: "Methylene bis(4-cyclohexylisocyanate)" RELATED [ChemIDplus] synonym: "Methylene bis-(4-cyclohexylisocyanate)" RELATED [ChemIDplus] xref: Beilstein:2217800 {source="ChemIDplus"} xref: CAS:5124-30-1 {source="ChemIDplus"} xref: CAS:5124-30-1 {source="NIST Chemistry WebBook"} xref: Patent:US2011021810 xref: PMID:11603590 {source="Europe PMC"} xref: PMID:1447476 {source="Europe PMC"} xref: PMID:14531868 {source="Europe PMC"} xref: PMID:17896759 {source="Europe PMC"} xref: PMID:19804698 {source="Europe PMC"} xref: PMID:20004749 {source="Europe PMC"} xref: PMID:20334402 {source="Europe PMC"} xref: PMID:20851382 {source="Europe PMC"} xref: PMID:2488962 {source="Europe PMC"} xref: PMID:6740674 {source="Europe PMC"} xref: PMID:6821040 {source="Europe PMC"} xref: PMID:8960156 {source="Europe PMC"} xref: Reaxys:2217800 {source="Reaxys"} is_a: CHEBI:53213 ! diisocyanate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H22N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KORSJDCBLAPZEQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "262.34740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "262.16813" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O" xsd:string [Term] id: CHEBI:53218 name: diphenylmethane-4,4'-diisocyanate namespace: chebi_ontology def: "A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions." [] subset: 3_STAR synonym: "1,1'-Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus] synonym: "1,1'-methylenebis(4-isocyanatobenzene)" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Diisocyanatodiphenylmethane" RELATED [ChemIDplus] synonym: "4,4'-Diphenylmethane diisocyanate" RELATED [ChemIDplus] synonym: "4,4'-methylene diphenyl diisocyanate" RELATED [ChEBI] synonym: "4,4'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus] synonym: "4,4'-Methylenedi(phenyl isocyanate)" RELATED [ChemIDplus] synonym: "4,4'-Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus] synonym: "4,4'-Methylenediphenyl diisocyanate" RELATED [ChemIDplus] synonym: "4,4'-Methylenediphenyl isocyanate" RELATED [ChemIDplus] synonym: "4,4'-Methylenediphenylene diisocyanate" RELATED [ChemIDplus] synonym: "4,4'-Methylenediphenylene isocyanate" RELATED [ChemIDplus] synonym: "4-4'-Diisocyanate de diphenylmethane" RELATED [ChemIDplus] synonym: "Bis(1,4-isocyanatophenyl)methane" RELATED [ChemIDplus] synonym: "Bis(4-isocyanatophenyl)methane" RELATED [ChemIDplus] synonym: "Bis(p-isocyanatophenyl)methane" RELATED [ChemIDplus] synonym: "Bis(para-isocyanatophenyl)methane" RELATED [ChemIDplus] synonym: "Diphenyl methane diisocyanate" RELATED [ChemIDplus] synonym: "Diphenylmethan-4,4'-diisocyanat" RELATED [ChemIDplus] synonym: "Diphenylmethane diisocyanate" RELATED [ChemIDplus] synonym: "Diphenylmethane-4,4'-diisocyanate" EXACT [NIST_Chemistry_WebBook] synonym: "Diphenylmethyl diisocyanate" RELATED [ChemIDplus] synonym: "MDI" RELATED [ChemIDplus] synonym: "MDR" RELATED [ChemIDplus] synonym: "Methylbisphenyl isocyanate" RELATED [ChemIDplus] synonym: "Methylene bisphenyl isocyanate" RELATED [ChemIDplus] synonym: "Methylene di-p-phenylene isocyanate" RELATED [ChemIDplus] synonym: "Methylene diphenyl diisocyanate" RELATED [ChEBI] synonym: "Methylenebis(4-isocyanatobenzene)" RELATED [ChemIDplus] synonym: "Methylenebis(4-phenyl isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebis(4-phenylene isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebis(p-phenyl isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebis(p-phenylene isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebis(para-phenyl isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebis(para-phenylene isocyanate)" RELATED [ChemIDplus] synonym: "Methylenebisphenyl diisocyanate" RELATED [KEGG_COMPOUND] synonym: "Methylenedi-p-phenylene diisocyanate" RELATED [ChemIDplus] synonym: "Methylenedi-para-phenylene diisocyanate" RELATED [ChemIDplus] synonym: "p,p'-Diphenylmethane diisocyanate" RELATED [ChemIDplus] synonym: "p,p'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus] synonym: "para,para'-Diphenylmethane diisocyanate" RELATED [ChemIDplus] synonym: "para,para'-Methylenebis(phenyl isocyanate)" RELATED [ChemIDplus] xref: Beilstein:797662 {source="Beilstein"} xref: CAS:101-68-8 {source="ChemIDplus"} xref: CAS:101-68-8 {source="NIST Chemistry WebBook"} xref: CAS:101-68-8 {source="KEGG COMPOUND"} xref: Gmelin:166464 {source="Gmelin"} xref: KEGG:C19453 xref: Patent:WO2010121997 xref: PMID:11927838 {source="Europe PMC"} xref: PMID:1447476 {source="Europe PMC"} xref: PMID:14531868 {source="Europe PMC"} xref: PMID:17042142 {source="Europe PMC"} xref: PMID:17336832 {source="Europe PMC"} xref: PMID:18352975 {source="Europe PMC"} xref: PMID:18418755 {source="Europe PMC"} xref: PMID:18484168 {source="Europe PMC"} xref: PMID:18787742 {source="Europe PMC"} xref: PMID:19014769 {source="Europe PMC"} xref: PMID:19191163 {source="Europe PMC"} xref: PMID:19732394 {source="Europe PMC"} xref: PMID:19757291 {source="Europe PMC"} xref: PMID:20165612 {source="Europe PMC"} xref: PMID:20933064 {source="Europe PMC"} xref: PMID:21414210 {source="Europe PMC"} xref: PMID:21878336 {source="Europe PMC"} xref: PMID:21987383 {source="Europe PMC"} xref: PMID:24572447 {source="Europe PMC"} xref: PMID:26337647 {source="Europe PMC"} xref: PMID:26690039 {source="Europe PMC"} xref: PMID:26954368 {source="Europe PMC"} xref: PMID:6296214 {source="Europe PMC"} xref: PMID:6821040 {source="Europe PMC"} xref: PMID:8093967 {source="Europe PMC"} xref: PMID:8711735 {source="Europe PMC"} xref: PMID:8960156 {source="Europe PMC"} xref: Reaxys:797662 {source="Reaxys"} xref: Wikipedia:Diphenylmethane_diisocyanate is_a: CHEBI:53213 ! diisocyanate relationship: has_parent_hydride CHEBI:38884 ! diphenylmethane relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UPMLOUAZCHDJJD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "250.25210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "250.07423" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1" xsd:string [Term] id: CHEBI:53225 name: poly(alkylene) macromolecule namespace: chebi_ontology def: "A macromolecule composed of repeating alkane or substituted alkane units." [] subset: 3_STAR synonym: "poly(alkene)" RELATED [SUBMITTER] synonym: "poly(alkene)s" RELATED [SUBMITTER] synonym: "poly(alkylene)" RELATED [ChEBI] synonym: "poly(alkylene)s" RELATED [SUBMITTER] synonym: "poly(olefin)" RELATED [SUBMITTER] synonym: "poly(olefin)s" RELATED [SUBMITTER] synonym: "polyalkene" RELATED [SUBMITTER] synonym: "polyalkenes" RELATED [SUBMITTER] synonym: "polyalkylene" RELATED [SUBMITTER] synonym: "polyalkylenes" RELATED [SUBMITTER] synonym: "polyolefin" RELATED [SUBMITTER] synonym: "polyolefins" RELATED [SUBMITTER] is_a: CHEBI:37997 ! homopolymer macromolecule [Term] id: CHEBI:53226 name: polyethylene macromolecule namespace: chebi_ontology def: "A macromolecule composed of ethane or substituted ethane units." [] subset: 3_STAR synonym: "poly(ethene)s" RELATED [SUBMITTER] synonym: "poly(ethylene)s" RELATED [SUBMITTER] synonym: "polyethenes" RELATED [SUBMITTER] synonym: "polyethylene" RELATED [ChEBI] synonym: "polyethylenes" RELATED [ChEBI] is_a: CHEBI:53225 ! poly(alkylene) macromolecule [Term] id: CHEBI:53232 name: polyimide macromolecule namespace: chebi_ontology def: "A macromolecule composed of units connected by dicarboximide (-C(=O)-NR-C(=O)-) linkages, where R can be H or organyl." [] subset: 3_STAR synonym: "PIs" RELATED [SUBMITTER] synonym: "poly(imide)s" RELATED [SUBMITTER] synonym: "polyimide" RELATED [ChEBI] synonym: "polyimides" RELATED [ChEBI] xref: Beilstein:10521859 {source="Beilstein"} is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53242 name: vinyl polymer macromolecule namespace: chebi_ontology def: "A macromolecule composed of repeating -CHR-CH2- units." [] subset: 3_STAR synonym: "vinyl polymer" RELATED [ChEBI] synonym: "vinyl polymers" RELATED [SUBMITTER] is_a: CHEBI:53226 ! polyethylene macromolecule [Term] id: CHEBI:53291 name: 2-halophenol namespace: chebi_ontology def: "A halophenol in which the halogen atom is bonded to the carbon atom adjacent to the C-OH group." [] subset: 3_STAR synonym: "2-halophenols" RELATED [ChEBI] is_a: CHEBI:38856 ! halophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5OX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "93.10330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.03404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccccc1*" xsd:string [Term] id: CHEBI:53310 name: copolymer macromolecule namespace: chebi_ontology alt_id: CHEBI:53178 def: "A macromolecule derived from two or more species of monomer." [] subset: 3_STAR synonym: "co-polymer" RELATED [SUBMITTER] synonym: "co-polymers" RELATED [SUBMITTER] synonym: "copolymer" RELATED [ChEBI] synonym: "copolymers" RELATED [SUBMITTER] synonym: "heteropolymer" RELATED [ChEBI] synonym: "heteropolymers" RELATED [ChEBI] is_a: CHEBI:33839 ! macromolecule [Term] id: CHEBI:53339 name: olefinic fatty acid namespace: chebi_ontology def: "Any fatty acid containing at least one C=C double bond." [] subset: 3_STAR xref: PMID:832335 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid is_a: CHEBI:78840 ! olefinic compound [Term] id: CHEBI:53353 name: GHB receptor agonist namespace: chebi_ontology def: "A drug that binds to and activates gamma-hydroxybutyric acid receptors." [] subset: 3_STAR synonym: "GHB receptor agonists" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:53448 name: methyl cellulose is_a: CHEBI:28793 ! beta-D-glucan [Term] id: CHEBI:53505 name: 2-methoxypropane namespace: chebi_ontology def: "An ether compound having methyl and isopropyl as the two alkyl groups." [] subset: 3_STAR synonym: "2-methoxypropane" EXACT IUPAC_NAME [IUPAC] synonym: "i-C3H7OCH3" RELATED [NIST_Chemistry_WebBook] synonym: "Isopropyl methyl ether" RELATED [ChemIDplus] synonym: "Methyl isopropyl ether" RELATED [ChemIDplus] xref: Beilstein:1696912 {source="Beilstein"} xref: CAS:598-53-8 {source="ChemIDplus"} xref: CAS:598-53-8 {source="NIST Chemistry WebBook"} xref: Gmelin:1420129 {source="Gmelin"} xref: PMID:10826603 {source="Europe PMC"} xref: PMID:10923823 {source="Europe PMC"} xref: PMID:20989225 {source="Europe PMC"} xref: Reaxys:1696912 {source="Reaxys"} is_a: CHEBI:25698 ! ether relationship: has_role CHEBI:38867 ! anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RMGHERXMTMUMMV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.12160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.07316" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(C)C" xsd:string [Term] id: CHEBI:53555 name: toluene meta-diisocyanate namespace: chebi_ontology def: "A diisocyanate that consists of toluene bearing two isocyanato functional groups positioned meta to one another." [] subset: 3_STAR synonym: "1,3-Diisocyanatomethylbenzene" RELATED [ChEBI] synonym: "2,4/2,6-toluene diisocyanate" RELATED [ChEBI] synonym: "2,4/2,6-Toluene diisocyanate isomeric mixture" RELATED [ChemIDplus] synonym: "Diisocyanatotoluene" RELATED [ChemIDplus] synonym: "Methyl-m-phenylene isocyanate" RELATED [ChemIDplus] synonym: "Methyl-meta-phenylene diisocyanate" RELATED [ChemIDplus] synonym: "Methylphenylene isocyanate" RELATED [ChemIDplus] synonym: "TDI" RELATED [ChemIDplus] synonym: "TDI 80-20" RELATED [ChemIDplus] synonym: "toluene diisocyanate" RELATED [ChEBI] synonym: "Tolylene isocyanate" RELATED [ChemIDplus] xref: CAS:26471-62-5 {source="ChemIDplus"} xref: CAS:26471-62-5 {source="KEGG COMPOUND"} xref: KEGG:C19560 xref: PMID:10525268 {source="Europe PMC"} xref: PMID:17042142 {source="Europe PMC"} xref: PMID:210646 {source="Europe PMC"} xref: PMID:24572447 {source="Europe PMC"} xref: PMID:6254424 {source="Europe PMC"} xref: PMID:9114980 {source="Europe PMC"} is_a: CHEBI:53213 ! diisocyanate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.04293" xsd:string [Term] id: CHEBI:53556 name: toluene 2,4-diisocyanate namespace: chebi_ontology def: "A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring." [] subset: 3_STAR synonym: "2,4-diisocyanato-1-methylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "2,4-Diisocyanatotoluene" RELATED [ChemIDplus] synonym: "2,4-TDI" RELATED [ChemIDplus] synonym: "2,4-Toluene diisocyanate" RELATED [ChemIDplus] synonym: "2,4-Tolylene diisocyanate" RELATED [ChemIDplus] synonym: "4-Methyl-m-phenylene diisocyanate" RELATED [ChemIDplus] synonym: "Isocyanic acid, 4-methyl-m-phenylene ester" RELATED [ChemIDplus] synonym: "TDI" RELATED [ChEBI] synonym: "toluene-2,4-diyl diisocyanate" RELATED [ChEBI] synonym: "Toluylene-2,4-diisocyanate" RELATED [NIST_Chemistry_WebBook] synonym: "Tolylene-2,4-diisocyanate" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:744602 {source="Beilstein"} xref: CAS:584-84-9 {source="NIST Chemistry WebBook"} xref: CAS:584-84-9 {source="ChemIDplus"} xref: PMID:17042142 {source="Europe PMC"} xref: PMID:19647056 {source="Europe PMC"} xref: PMID:21725071 {source="Europe PMC"} xref: PMID:21878336 {source="Europe PMC"} xref: PMID:22151392 {source="Europe PMC"} xref: PMID:22206939 {source="Europe PMC"} xref: PMID:22229538 {source="Europe PMC"} xref: PMID:24572447 {source="Europe PMC"} xref: PMID:24950844 {source="Europe PMC"} xref: PMID:25042713 {source="Europe PMC"} xref: PMID:6296214 {source="Europe PMC"} xref: PMID:9811173 {source="Europe PMC"} xref: Reaxys:744602 {source="Reaxys"} xref: Wikipedia:Toluene_diisocyanate is_a: CHEBI:53555 ! toluene meta-diisocyanate relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DVKJHBMWWAPEIU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.15610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(cc1N=C=O)N=C=O" xsd:string [Term] id: CHEBI:53557 name: toluene 2,6-diisocyanate namespace: chebi_ontology def: "A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring." [] subset: 3_STAR synonym: "1,3-diisocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-Diisocyanato-1-methylbenzene" RELATED [ChemIDplus] synonym: "2,6-Diisocyanatotoluene" RELATED [ChemIDplus] synonym: "2,6-TDI" RELATED [ChEBI] synonym: "2,6-Toluene diisocyanate" RELATED [ChemIDplus] synonym: "2-Methyl-meta-phenylene isocyanate" RELATED [ChemIDplus] synonym: "Isocyanic acid, 2-methyl-meta-phenylene ester" RELATED [ChemIDplus] synonym: "m-Tolylene diisocyanate" RELATED [ChemIDplus] synonym: "meta-Tolylene diisocyanate" RELATED [ChemIDplus] synonym: "TDI" RELATED [ChEBI] xref: Beilstein:2211546 {source="Beilstein"} xref: CAS:91-08-7 {source="ChemIDplus"} xref: PMID:17042142 {source="Europe PMC"} xref: PMID:21725071 {source="Europe PMC"} xref: PMID:21878336 {source="Europe PMC"} xref: PMID:22229538 {source="Europe PMC"} xref: PMID:24572447 {source="Europe PMC"} xref: PMID:24950844 {source="Europe PMC"} xref: PMID:6296214 {source="Europe PMC"} xref: PMID:7503403 {source="Europe PMC"} xref: PMID:9811173 {source="Europe PMC"} xref: Reaxys:2211546 {source="Reaxys"} xref: Wikipedia:Toluene_diisocyanate is_a: CHEBI:53555 ! toluene meta-diisocyanate relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RUELTTOHQODFPA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.15610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1c(cccc1N=C=O)N=C=O" xsd:string [Term] id: CHEBI:53559 name: topoisomerase IV inhibitor namespace: chebi_ontology def: "A topoisomerase inhibitor that inhibits DNA topoisomerase IV, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands." [] subset: 3_STAR synonym: "topoisomerase IV inhibitors" RELATED [ChEBI] is_a: CHEBI:70727 ! topoisomerase inhibitor [Term] id: CHEBI:53578 name: hexamethylene diisocyanate namespace: chebi_ontology def: "A diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group." [] subset: 3_STAR synonym: "1,6-Diisocyanatohexane" RELATED [ChemIDplus] synonym: "1,6-diisocyanatohexane" EXACT IUPAC_NAME [IUPAC] synonym: "1,6-Hexamethylene diisocyanate" RELATED [ChemIDplus] synonym: "1,6-Hexanediol diisocyanate" RELATED [ChemIDplus] synonym: "1,6-Hexylene diisocyanate" RELATED [ChemIDplus] synonym: "HDI" RELATED [ChemIDplus] synonym: "Hexamethylene diisocyanate" EXACT [NIST_Chemistry_WebBook] synonym: "Hexamethylene-1,6-diisocyanate" RELATED [ChemIDplus] synonym: "Hexane 1,6-diisocyanate" RELATED [ChemIDplus] synonym: "HMDI" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:956709 {source="Beilstein"} xref: CAS:822-06-0 {source="NIST Chemistry WebBook"} xref: CAS:822-06-0 {source="ChemIDplus"} xref: Gmelin:50636 {source="Gmelin"} xref: PMID:11927838 {source="Europe PMC"} xref: PMID:16731584 {source="Europe PMC"} xref: PMID:17042142 {source="Europe PMC"} xref: PMID:21878336 {source="Europe PMC"} xref: PMID:22293954 {source="Europe PMC"} xref: PMID:22419182 {source="Europe PMC"} xref: PMID:22449630 {source="Europe PMC"} xref: PMID:23178851 {source="Europe PMC"} xref: PMID:23262421 {source="Europe PMC"} xref: PMID:23421488 {source="Europe PMC"} xref: PMID:24083673 {source="Europe PMC"} xref: PMID:6296214 {source="Europe PMC"} xref: Reaxys:956709 {source="Reaxys"} xref: Wikipedia:Hexamethylene_diisocyanate is_a: CHEBI:53213 ! diisocyanate relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RRAMGCGOFNQTLD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.19310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "168.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C=NCCCCCCN=C=O" xsd:string [Term] id: CHEBI:53620 name: methylisothiazolinone namespace: chebi_ontology def: "A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM)." [] subset: 3_STAR synonym: "2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methyl-3(2H)-isothiazolone" RELATED [ChemIDplus] synonym: "2-Methyl-4-isothiazolin-3-one" RELATED [ChemIDplus] synonym: "MI" RELATED [ChEBI] synonym: "MIT" RELATED [ChEBI] xref: Beilstein:606203 {source="Beilstein"} xref: CAS:2682-20-4 {source="NIST Chemistry WebBook"} xref: CAS:2682-20-4 {source="ChemIDplus"} xref: Patent:EP2289335 xref: PMID:18198720 {source="Europe PMC"} xref: PMID:21504436 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PMID:21777214 {source="Europe PMC"} xref: PMID:23340392 {source="Europe PMC"} xref: PMID:23510348 {source="Europe PMC"} xref: PMID:23510349 {source="Europe PMC"} xref: PMID:23601061 {source="Europe PMC"} xref: Reaxys:606203 {source="Reaxys"} xref: Wikipedia:Methylisothiazolinone is_a: CHEBI:48902 ! 1,2-thiazoles relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:51076 ! antifouling biocide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H5NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BEGLCMHJXHIJLR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.15400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.00918" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1sccc1=O" xsd:string [Term] id: CHEBI:53621 name: chloromethylisothiazolinone namespace: chebi_ontology def: "A 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM)." [] subset: 3_STAR synonym: "2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole" RELATED [NIST_Chemistry_WebBook] synonym: "5-chloro-2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "5-chloro-2-methyl-2H-isothiazol-3-one" RELATED [NIST_Chemistry_WebBook] synonym: "5-Chloro-2-methyl-4-isothiazolin-3-one" RELATED [ChemIDplus] synonym: "CMIT" RELATED [ChEBI] synonym: "MCI" RELATED [ChEBI] synonym: "methylchloroisothiazolinone" RELATED [ChEBI] xref: Beilstein:1210149 {source="Beilstein"} xref: CAS:26172-55-4 {source="NIST Chemistry WebBook"} xref: CAS:26172-55-4 {source="ChemIDplus"} xref: PMID:10416701 {source="Europe PMC"} xref: PMID:20492831 {source="Europe PMC"} xref: PMID:20566902 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PMID:22994269 {source="Europe PMC"} xref: PMID:23510348 {source="Europe PMC"} xref: PMID:23510349 {source="Europe PMC"} xref: Reaxys:1210149 {source="Reaxys"} xref: Wikipedia:Methylchloroisothiazolinone is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:48902 ! 1,2-thiazoles relationship: has_functional_parent CHEBI:53620 ! methylisothiazolinone relationship: has_role CHEBI:33281 ! antimicrobial agent 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 "C4H4ClNOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHNRXBZYEKSXIM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.59900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "148.97021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1sc(Cl)cc1=O" xsd:string [Term] id: CHEBI:53658 name: ceftriaxone(1-) namespace: chebi_ontology def: "A cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:7066100 {source="Beilstein"} xref: MetaCyc:CPD-12294 xref: Reaxys:7066100 {source="Reaxys"} is_a: CHEBI:52440 ! cephalosporin carboxylic acid anion relationship: is_conjugate_base_of CHEBI:29007 ! ceftriaxone property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H17N8O7S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAAUVRVFOQPIGI-SPQHTLEESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "553.57200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "553.03878" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O" xsd:string [Term] id: CHEBI:53691 name: amidotrizoic acid namespace: chebi_ontology def: "A member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography." [] subset: 3_STAR synonym: "2,4,6-Triiodo-3,5-diacetamidobenzoic acid" RELATED [ChemIDplus] synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid" RELATED [ChemIDplus] synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Acide amidotrizoique" RELATED [ChemIDplus] synonym: "Acidum amidotrizoicum" RELATED [ChEBI] synonym: "Acidum diacetylaminotrijodbenzoicum" RELATED [ChEBI] synonym: "Amidotrizoate" RELATED [ChemIDplus] synonym: "amidotrizoic acid (anhydrous)" RELATED [ChEBI] synonym: "Diatrizoate" RELATED [ChemIDplus] synonym: "Diatrizoesaure" RELATED [ChEBI] synonym: "Diatrizoic acid" RELATED [KEGG_DRUG] synonym: "diatrizoic acid (anhydrous)" RELATED [ChEBI] synonym: "Methalamic acid" RELATED [DrugBank] synonym: "Triombrin" RELATED [ChemIDplus] synonym: "Urografin acid" RELATED [DrugBank] synonym: "Urogranoic acid" RELATED [DrugBank] xref: Beilstein:2225144 {source="Beilstein"} xref: CAS:117-96-4 {source="DrugBank"} xref: CAS:117-96-4 {source="ChemIDplus"} xref: CAS:117-96-4 {source="KEGG DRUG"} xref: Drug_Central:851 {source="DrugCentral"} xref: DrugBank:DB00271 xref: HMDB:HMDB0014416 xref: KEGG:D02240 xref: PMID:15206581 {source="Europe PMC"} xref: PMID:1742128 {source="Europe PMC"} xref: PMID:1910999 {source="Europe PMC"} xref: PMID:24662206 {source="Europe PMC"} xref: PMID:7756847 {source="Europe PMC"} xref: Reaxys:2225144 {source="Reaxys"} xref: Wikipedia:Diatrizoic_acid is_a: CHEBI:22160 ! acetamides is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:37142 ! organoiodine compound relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:59731 ! amidotrizoic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H9I3N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVPYQUNUQOZFHG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "613.91360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "613.76964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" xsd:string [Term] id: CHEBI:53724 name: poly(chloroprene) macromolecule namespace: chebi_ontology def: "A macromolecule composed of repeating (2Z)-2-chlorobut-2-ene-1,4-diyl units." [] subset: 3_STAR synonym: "1,4-cis-Poly(chloropene)" RELATED [ChemIDplus] synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChemIDplus] synonym: "neoprene" RELATED [SUBMITTER] synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChemIDplus] synonym: "poly(2-chloro-1,3-butadiene)" EXACT IUPAC_NAME [IUPAC] synonym: "Poly(2-chlorobutadiene)" RELATED [ChemIDplus] synonym: "poly(chloroprene)" RELATED [ChEBI] synonym: "poly[(2Z)-2-chlorobut-2-ene-1,4-diyl]" EXACT IUPAC_NAME [IUPAC] synonym: "polychloroprene" RELATED [SUBMITTER] synonym: "trans-1,4-Polychloroprene" RELATED [ChemIDplus] xref: CAS:9010-98-4 {source="KEGG COMPOUND"} xref: CAS:9010-98-4 {source="ChemIDplus"} xref: KEGG:C19502 is_a: CHEBI:37997 ! homopolymer macromolecule property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C4H5Cl)n" xsd:string [Term] id: CHEBI:53746 name: EC 1.1.1.205 (IMP 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 IMP dehydrogenase (EC 1.1.1.205), so blocking de novo biosynthesis of purine nucleotides." [] subset: 3_STAR synonym: "EC 1.1.1.205 (IMP dehydrogenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.205 inhibitor" RELATED [ChEBI] synonym: "EC 1.1.1.205 inhibitors" RELATED [ChEBI] synonym: "IMP dehydrogenase (EC 1.1.1.205) inhibitor" RELATED [ChEBI] synonym: "IMP dehydrogenase (EC 1.1.1.205) inhibitors" RELATED [ChEBI] synonym: "IMP dehydrogenase inhibitor" RELATED [ChEBI] synonym: "IMP dehydrogenase inhibitors" RELATED [ChEBI] synonym: "IMP oxidoreductase inhibitor" RELATED [ChEBI] synonym: "IMP oxidoreductase inhibitors" RELATED [ChEBI] synonym: "IMP:NAD(+) oxidoreductase inhibitor" RELATED [ChEBI] synonym: "IMP:NAD(+) oxidoreductase inhibitors" RELATED [ChEBI] synonym: "inosinate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "inosinate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "inosine 5'-monophosphate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "inosine monophosphate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "inosine monophosphate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "inosine monophosphate oxidoreductase inhibitor" RELATED [ChEBI] synonym: "inosine monophosphate oxidoreductase inhibitors" RELATED [ChEBI] synonym: "inosinic acid dehydrogenase inhibitor" RELATED [ChEBI] synonym: "inosinic acid dehydrogenase 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:53784 name: antispasmodic drug namespace: chebi_ontology def: "A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder." [] subset: 3_STAR synonym: "antispasmodics" RELATED [ChEBI] is_a: CHEBI:51371 ! muscle relaxant [Term] id: CHEBI:5391 name: glucagon namespace: chebi_ontology def: "A 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence." [] subset: 3_STAR synonym: "Glucagon" EXACT [KEGG_COMPOUND] synonym: "glucagon" RELATED INN [ChemIDplus] synonym: "Glucagone" RELATED [ChemIDplus] synonym: "glucagonum" RELATED INN [ChemIDplus] synonym: "His-Ser-Gln-Gly-Thr-Phe-Thr-Ser-Asp-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr" RELATED [ChEBI] synonym: "His-ser-glu(nh2)-gly-thr-phe-thr-ser-asp-tyr-ser-lys-tyr-leu-asp-ser-arg-arg-ala-glu(NH2)-asp-phe-val-glu(NH2)-trp-leu-met-asp(NH2)-thr" RELATED [ChemIDplus] synonym: "HSQGTFTSDYSKYLDSRRAQDFVQWLMNT" RELATED [ChEBI] synonym: "L-histidyl-L-seryl-L-glutaminylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-tyrosyl-L-seryl-L-lysyl-L-tyrosyl-L-leucyl-L-alpha-aspartyl-L-seryl-L-arginyl-L-arginyl-L-alanyl-L-glutaminyl-L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-glutaminyl-L-tryptophyl-L-leucyl-L-methionyl-L-asparaginyl-L-threonine" EXACT IUPAC_NAME [IUPAC] xref: CAS:16941-32-5 {source="ChemIDplus"} xref: CAS:9007-92-5 {source="KEGG COMPOUND"} xref: CAS:9007-92-5 {source="ChemIDplus"} xref: Drug_Central:2994 {source="DrugCentral"} xref: DrugBank:DB00040 xref: KEGG:C01501 xref: KEGG:D00116 xref: PMID:21940356 {source="Europe PMC"} xref: PMID:22014161 {source="Europe PMC"} xref: PMID:22154917 {source="Europe PMC"} xref: PMID:22166985 {source="Europe PMC"} xref: PMID:22167521 {source="Europe PMC"} xref: PMID:22214853 {source="Europe PMC"} xref: PMID:22227186 {source="Europe PMC"} xref: PMID:22286080 {source="Europe PMC"} xref: PMID:22294753 {source="Europe PMC"} xref: PMID:22318544 {source="Europe PMC"} xref: PMID:22334714 {source="Europe PMC"} xref: PMID:22399501 {source="Europe PMC"} xref: PMID:22438981 {source="Europe PMC"} xref: PMID:22454291 {source="Europe PMC"} xref: Reaxys:13191924 {source="Reaxys"} xref: Wikipedia:Glucagon is_a: CHEBI:25905 ! peptide hormone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C153H225N43O49S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MASNOZXLGMXCHN-ZLPAWPGGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "3482.74700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "3480.61570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O" xsd:string [Term] id: CHEBI:5417 name: glucosamine is_a: CHEBI:24271 ! glucosamines property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:5435 name: piperidine-2,6-dione namespace: chebi_ontology def: "A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6." [] subset: 3_STAR synonym: "2,6-Diketopiperidine" RELATED [KEGG_COMPOUND] synonym: "2,6-piperidinedione" RELATED [ChemIDplus] synonym: "Glutarimide" RELATED [KEGG_COMPOUND] synonym: "Piperidine-2,6-dione" EXACT [KEGG_COMPOUND] synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:110052 {source="Beilstein"} xref: CAS:1121-89-7 {source="NIST Chemistry WebBook"} xref: CAS:1121-89-7 {source="ChemIDplus"} xref: CAS:1121-89-7 {source="KEGG COMPOUND"} xref: Gmelin:971891 {source="Gmelin"} xref: KEGG:C07275 xref: PMID:10783491 {source="Europe PMC"} xref: Reaxys:110052 {source="Reaxys"} is_a: CHEBI:35356 ! dicarboximide is_a: CHEBI:48589 ! piperidones property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KNCYXPMJDCCGSJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "113.11460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "113.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C1CCCC(=O)N1" xsd:string [Term] id: CHEBI:5441 name: glyburide namespace: chebi_ontology def: "An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group." [] subset: 3_STAR synonym: "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus] synonym: "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" RELATED [ChemIDplus] synonym: "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" RELATED [ChemIDplus] synonym: "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Diabeta" RELATED BRAND_NAME [KEGG_DRUG] synonym: "glibenclamida" RELATED INN [DrugBank] synonym: "glibenclamide" RELATED INN [WHO_MedNet] synonym: "glibenclamide" RELATED INN [KEGG_DRUG] synonym: "glibenclamidum" RELATED INN [DrugBank] synonym: "Glyburide" EXACT [KEGG_COMPOUND] synonym: "Glynase" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Micronase" RELATED BRAND_NAME [KEGG_DRUG] xref: Beilstein:2230085 {source="Beilstein"} xref: CAS:10238-21-8 {source="ChemIDplus"} xref: CAS:10238-21-8 {source="KEGG COMPOUND"} xref: Drug_Central:1314 {source="DrugCentral"} xref: DrugBank:DB01016 xref: KEGG:C07022 xref: KEGG:D00336 xref: LINCS:LSM-2811 xref: Patent:NL6603398 xref: Patent:NL6610580 xref: Patent:US3454635 xref: PMID:16081479 {source="Europe PMC"} xref: PMID:20797618 {source="Europe PMC"} xref: Wikipedia:Glibenclamide is_a: CHEBI:76983 ! N-sulfonylurea is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:131770 ! EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor relationship: has_role CHEBI:35526 ! hypoglycemic agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:77194 ! EC 2.7.1.33 (pantothenate kinase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H28ClN3O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNNLBTZKUZBEKO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "494.00400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "493.14382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1" xsd:string [Term] id: CHEBI:55322 name: mu-opioid receptor agonist namespace: chebi_ontology alt_id: CHEBI:50136 def: "A compound that exhibits agonist activity at the mu-opioid receptor." [] subset: 3_STAR synonym: "mu opioid agonist" RELATED [ChEBI] synonym: "mu-opioid agonists" RELATED [ChEBI] synonym: "mu-opioid receptor agonists" RELATED [ChEBI] is_a: CHEBI:60599 ! mu-opioid agent is_a: CHEBI:60606 ! opioid receptor agonist [Term] id: CHEBI:55323 name: antidiarrhoeal drug namespace: chebi_ontology def: "Any drug found useful in the symptomatic treatment of diarrhoea." [] subset: 3_STAR synonym: "antidiarrheal" RELATED [ChEBI] synonym: "antidiarrheal agent" RELATED [ChEBI] synonym: "antidiarrheal agents" RELATED [ChEBI] synonym: "antidiarrheal drug" RELATED [ChEBI] synonym: "antidiarrheal drugs" RELATED [ChEBI] synonym: "antidiarrheals" RELATED [ChEBI] synonym: "antidiarrhoeal" RELATED [ChEBI] synonym: "antidiarrhoeal agent" RELATED [ChEBI] synonym: "antidiarrhoeal agents" RELATED [ChEBI] synonym: "antidiarrhoeal drugs" RELATED [ChEBI] synonym: "antidiarrhoeals" RELATED [ChEBI] synonym: "antiperistaltic" RELATED [ChEBI] synonym: "antiperistaltic agent" RELATED [ChEBI] synonym: "antiperistaltic agents" RELATED [ChEBI] synonym: "antiperistaltic drug" RELATED [ChEBI] synonym: "antiperistaltic drugs" RELATED [ChEBI] synonym: "antiperistaltics" RELATED [ChEBI] is_a: CHEBI:55324 ! gastrointestinal drug [Term] id: CHEBI:55324 name: gastrointestinal drug namespace: chebi_ontology def: "A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion." [] subset: 3_STAR synonym: "gastrointestinal agent" RELATED [ChEBI] synonym: "gastrointestinal agents" RELATED [ChEBI] synonym: "gastrointestinal drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:55326 name: pentolinium tartrate namespace: chebi_ontology def: "The bitartrate salt of pentolinium." [] subset: 3_STAR synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]" EXACT IUPAC_NAME [IUPAC] synonym: "Pendine" RELATED [ChemIDplus] synonym: "Pentalinium tartrate" RELATED [ChemIDplus] synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" RELATED [ChemIDplus] synonym: "Pentapyrrolidium bitartrate" RELATED [ChemIDplus] synonym: "pentolineum tartrate" RELATED [ChEBI] synonym: "Pentolinium bitartrate" RELATED [ChemIDplus] synonym: "Pentolinium ditartrate" RELATED [ChemIDplus] synonym: "Pentolonii tartras" RELATED [ChemIDplus] synonym: "Pentolonium tartrate" RELATED [ChemIDplus] synonym: "Recuryl" RELATED [ChemIDplus] synonym: "Tartrate de pentolonium" RELATED [ChemIDplus] synonym: "Tartrato de pentolonio" RELATED [ChemIDplus] synonym: "Tensilest" RELATED [ChemIDplus] xref: Beilstein:5216205 {source="Beilstein"} xref: CAS:52-62-0 {source="ChemIDplus"} xref: DrugBank:DB01090 xref: PMID:13234334 {source="Europe PMC"} xref: PMID:13365064 {source="Europe PMC"} xref: PMID:13649541 {source="Europe PMC"} xref: PMID:14351794 {source="Europe PMC"} xref: PMID:14353636 {source="Europe PMC"} xref: PMID:588388 {source="Europe PMC"} xref: PMID:6196640 {source="Europe PMC"} xref: Reaxys:5216205 {source="Reaxys"} is_a: CHEBI:50562 ! tartrate salt relationship: has_part CHEBI:347401 ! pentolinium ion relationship: has_role CHEBI:35674 ! antihypertensive agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H42N2O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HSMKTIKKPMTUQH-WBPXWQEISA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "538.58580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "538.27377" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" xsd:string [Term] id: CHEBI:55327 name: aci-nitroethane(1-) namespace: chebi_ontology def: "A nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane." [] subset: 3_STAR synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC] synonym: "aci-Nitroethane ion(1-)" RELATED [ChemIDplus] synonym: "Ethanenitronate" RELATED [ChemIDplus] synonym: "ethylnitronate(1-)" RELATED [ChEBI] synonym: "Nitroethane aci-anion" RELATED [ChemIDplus] synonym: "Nitroethane anion" RELATED [ChemIDplus] xref: CAS:25590-58-3 {source="ChemIDplus"} xref: KEGG:C18091 xref: PMID:19577534 {source="Europe PMC"} is_a: CHEBI:33458 ! nitrogen oxoanion relationship: is_conjugate_base_of CHEBI:77894 ! aci-nitroethane property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YERBBVNYIKLXDM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC=[N+]([O-])[O-]" xsd:string [Term] id: CHEBI:55339 name: camphorsulfonate salt namespace: chebi_ontology def: "Any salt of camphorsulfonic acid." [] subset: 3_STAR synonym: "camphorsulfonates" RELATED [ChEBI] synonym: "camsilate" RELATED [ChEBI] synonym: "camsilates" RELATED [ChEBI] synonym: "camsylate" RELATED [ChEBI] synonym: "camsylates" RELATED [ChEBI] is_a: CHEBI:55382 ! camphorsulfonates [Term] id: CHEBI:55347 name: vitamin K antagonist namespace: chebi_ontology def: "A class of anticoagulants which act by inhibiting the action of vitamin K." [] subset: 3_STAR synonym: "vitamin K antagonists" RELATED [ChEBI] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:55352 name: (R)-atenolol namespace: chebi_ontology def: "The (R)-enantiomer of atenolol." [] subset: 3_STAR synonym: "(+)-Atenolol" RELATED [ChemIDplus] synonym: "(R)-(+)-Atenolol" RELATED [ChemIDplus] synonym: "2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "atenolol" RELATED INN [ChEBI] synonym: "atenololum" RELATED INN [ChEBI] xref: Beilstein:4234250 {source="Beilstein"} xref: CAS:56715-13-0 {source="ChemIDplus"} xref: DrugBank:DB00335 xref: LINCS:LSM-5757 is_a: CHEBI:2904 ! atenolol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H22N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "METKIMKYRPQLGS-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "266.33610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "266.16304" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1" xsd:string [Term] id: CHEBI:55369 name: ifosfamides namespace: chebi_ontology def: "Compounds containing an ifosfamide skeleton." [] subset: 3_STAR synonym: "isosfamides" RELATED [ChEBI] is_a: CHEBI:35467 ! phosphorodiamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37598 ! nitrogen mustard [Term] id: CHEBI:55370 name: imidazolidinone namespace: chebi_ontology def: "An imidazolidine containing one or more oxo groups." [] subset: 3_STAR synonym: "imidazolidinones" RELATED [ChEBI] is_a: CHEBI:38261 ! imidazolidines [Term] id: CHEBI:55373 name: isoxazoles namespace: chebi_ontology alt_id: CHEBI:46813 def: "Oxazoles in which the N and O atoms are adjacent." [] subset: 3_STAR synonym: "1,2-oxazoles" RELATED [ChEBI] synonym: "isoxazoles" EXACT [ChEBI] is_a: CHEBI:35790 ! oxazole [Term] id: CHEBI:55374 name: oxazolidinone namespace: chebi_ontology def: "An oxazolidine containing one or more oxo groups." [] subset: 3_STAR synonym: "oxazolidinones" RELATED [ChEBI] is_a: CHEBI:38329 ! oxazolidines [Term] id: CHEBI:55379 name: camphorsulfonic acid namespace: chebi_ontology def: "A sulfonic acid containing the camphorsulfonate anion." [] subset: 3_STAR synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "10-CSA" RELATED [ChEBI] synonym: "2-Oxobornane-10-sulphonic acid" RELATED [ChemIDplus] synonym: "Camphersulfosaeure" RELATED [ChemIDplus] synonym: "CSA" RELATED [ChEBI] synonym: "Reychler's acid" RELATED [ChemIDplus] xref: Beilstein:2216194 {source="Beilstein"} xref: CAS:3144-16-9 {source="ChemIDplus"} is_a: CHEBI:33551 ! organosulfonic acid relationship: has_functional_parent CHEBI:36773 ! camphor relationship: is_conjugate_acid_of CHEBI:55384 ! camphorsulfonate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.29700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.07693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55380 name: beta-hydroxy ketone namespace: chebi_ontology def: "A ketone containing a hydroxy group on the beta-carbon relative to the C=O group." [] subset: 3_STAR synonym: "beta-hydroxy ketones" RELATED [ChEBI] synonym: "beta-hydroxyketone" RELATED [ChEBI] synonym: "beta-hydroxyketones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone relationship: has_part CHEBI:43176 ! hydroxy group [Term] id: CHEBI:55381 name: diacetone alcohol namespace: chebi_ontology def: "A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum." [] subset: 3_STAR synonym: "2-Methyl-2-pentanol-4-one" RELATED [ChemIDplus] synonym: "4-Hydroxy-2-keto-4-methylpentane" RELATED [ChemIDplus] synonym: "4-Hydroxy-4-methyl-2-pentanone" RELATED [ChemIDplus] synonym: "4-hydroxy-4-methylpentan-2-one" RELATED [ChemIDplus] synonym: "Acetonyldimethylcarbinol" RELATED [ChemIDplus] synonym: "Diacetonalkohol" RELATED [ChemIDplus] synonym: "Diacetone-alcool" RELATED [ChemIDplus] synonym: "Diacetonyl alcohol" RELATED [ChemIDplus] synonym: "Dimethyl acetonyl carbinol" RELATED [ChemIDplus] xref: Beilstein:1740440 {source="Beilstein"} xref: CAS:123-42-2 {source="ChemIDplus"} xref: CAS:123-42-2 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031511 xref: PMID:16718565 {source="Europe PMC"} xref: PMID:18155147 {source="Europe PMC"} xref: PMID:24227491 {source="Europe PMC"} xref: Reaxys:1740440 {source="Reaxys"} xref: Wikipedia:Diacetone_alcohol is_a: CHEBI:55380 ! beta-hydroxy 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 "C6H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SWXVUIWOUIDPGS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.15830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)CC(C)(C)O" xsd:string [Term] id: CHEBI:55382 name: camphorsulfonates namespace: chebi_ontology def: "Any salt or ester of camphorsulfonic acid." [] subset: 3_STAR is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_functional_parent CHEBI:55379 ! camphorsulfonic acid [Term] id: CHEBI:55384 name: camphorsulfonate anion namespace: chebi_ontology def: "The conjugate base of camphorsulfonic acid." [] subset: 3_STAR synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxobornane-10-sulfonate" RELATED [ChEBI] synonym: "2-oxobornane-10-sulphonate" RELATED [ChEBI] xref: Beilstein:3909522 {source="Beilstein"} is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:55379 ! camphorsulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.28900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.06965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55401 name: (R)-camphorsulfonic acid namespace: chebi_ontology def: "The R enantiomer of camphorsulfonic acid." [] subset: 3_STAR synonym: "(-)-10-CSA" RELATED [ChEBI] synonym: "(-)-camphorsulfonic acid" RELATED [ChemIDplus] synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2809676 {source="Beilstein"} xref: CAS:35963-20-3 {source="ChemIDplus"} xref: Reaxys:2809676 {source="Reaxys"} is_a: CHEBI:55379 ! camphorsulfonic acid relationship: is_conjugate_acid_of CHEBI:55407 ! (R)-camphorsulfonate relationship: is_enantiomer_of CHEBI:55403 ! (S)-camphorsulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-XVKPBYJWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.29700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.07693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55403 name: (S)-camphorsulfonic acid namespace: chebi_ontology def: "The S enantiomer of camphorsulfonic acid." [] subset: 3_STAR synonym: "(1S)-(+)-10-camphorsulfonic acid" RELATED [ChEBI] synonym: "(1S)-(+)-CSA" RELATED [ChEBI] synonym: "(1S)-10-camphorsulfonic acid" RELATED [ChEBI] synonym: "(1S,4R)-(+)-2-oxo-10-bornanesulfonic acid" RELATED [ChemIDplus] synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Camphersulfosaeure" RELATED [ChemIDplus] synonym: "d-Camphorsulfonic acid" RELATED [ChemIDplus] synonym: "Reychler's acid" RELATED [ChemIDplus] xref: Beilstein:2809675 {source="Beilstein"} xref: CAS:3144-16-9 {source="ChemIDplus"} xref: Reaxys:2809675 {source="Reaxys"} is_a: CHEBI:55379 ! camphorsulfonic acid relationship: is_conjugate_acid_of CHEBI:55408 ! (S)-camphorsulfonate relationship: is_enantiomer_of CHEBI:55401 ! (R)-camphorsulfonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-GMSGAONNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.29700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.07693" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55407 name: (R)-camphorsulfonate namespace: chebi_ontology def: "The R enantiomer of camphorsulfonate." [] subset: 3_STAR synonym: "[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "R-camphorsulfonate anion" RELATED [ChEBI] xref: Beilstein:3909523 {source="Beilstein"} xref: Reaxys:3909523 {source="Reaxys"} is_a: CHEBI:55384 ! camphorsulfonate anion relationship: is_conjugate_base_of CHEBI:55401 ! (R)-camphorsulfonic acid relationship: is_enantiomer_of CHEBI:55408 ! (S)-camphorsulfonate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-XVKPBYJWSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.28900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.06965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55408 name: (S)-camphorsulfonate namespace: chebi_ontology def: "The S enantiomer of camphorsulfonate." [] subset: 3_STAR synonym: "[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3653224 {source="Beilstein"} xref: Reaxys:3653224 {source="Reaxys"} is_a: CHEBI:55384 ! camphorsulfonate anion relationship: is_conjugate_base_of CHEBI:55403 ! (S)-camphorsulfonic acid relationship: is_enantiomer_of CHEBI:55407 ! (R)-camphorsulfonate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MIOPJNTWMNEORI-GMSGAONNSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "231.28900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "231.06965" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" xsd:string [Term] id: CHEBI:55417 name: maleimides namespace: chebi_ontology def: "Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitrogen itself form a 1H-pyrrole-2,5-dione structure." [] subset: 3_STAR is_a: CHEBI:35356 ! dicarboximide relationship: has_functional_parent CHEBI:18300 ! maleic acid [Term] id: CHEBI:55505 name: 1,2-benzisothiazole namespace: chebi_ontology def: "A benzothiazole consisting of a benzene ring fused to an isothiazole." [] subset: 3_STAR synonym: "1,2-benzisothiazoles" RELATED [ChEBI] is_a: CHEBI:37947 ! benzothiazoles property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:55517 name: trichothecene namespace: chebi_ontology def: "Any one of a large family of chemically related mycotoxins with a structure based on a sesquiterpene skeleton. The most important structural features causing the biological activities of trichothecenes are a 12,13-epoxy ring, the presence of hydroxy or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain." [] subset: 3_STAR synonym: "trichothecenes" RELATED [ChEBI] is_a: CHEBI:26658 ! sesquiterpenoid is_a: CHEBI:32955 ! epoxide is_a: CHEBI:38166 ! organic heteropolycyclic compound relationship: has_role CHEBI:25442 ! mycotoxin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H17O2R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.29430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.12285" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2" xsd:string [Term] id: CHEBI:5557 name: guanethidine namespace: chebi_ontology def: "A member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group." [] subset: 3_STAR synonym: "(2-(Octahydro-1-azocinyl)ethyl)guanidine" RELATED [ChemIDplus] synonym: "1-(2-azocan-1-ylethyl)guanidine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(1'-Azacyclooctyl)ethylguanidine" RELATED [ChemIDplus] synonym: "2-(1-N,N-Heptamethyleneimino)ethylguanidine" RELATED [ChemIDplus] synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-" RELATED [ChemIDplus] synonym: "Guanethidine" EXACT [KEGG_COMPOUND] synonym: "guanethidine" RELATED INN [ChEBI] synonym: "guanethidinum" RELATED INN [ChEBI] synonym: "guanetidina" RELATED INN [ChEBI] synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-" RELATED [ChemIDplus] synonym: "Heptamethylenimine, 1-(2-guanidinoethyl)-" RELATED [ChemIDplus] synonym: "N-(2-Perhydroazocin-1-ylethyl)guanidine" RELATED [ChemIDplus] xref: Beilstein:1343950 {source="Beilstein"} xref: CAS:55-65-2 {source="ChemIDplus"} xref: Drug_Central:1342 {source="DrugCentral"} xref: DrugBank:DB01170 xref: HMDB:HMDB0015301 xref: KEGG:C07036 xref: KEGG:D08030 xref: LINCS:LSM-6719 xref: Patent:US2928829 xref: PMID:13690338 {source="Europe PMC"} xref: PMID:13824829 {source="Europe PMC"} xref: PMID:13873008 {source="Europe PMC"} xref: Reaxys:1343950 {source="Reaxys"} xref: Wikipedia:Guanethidine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:38791 ! azocanes relationship: has_functional_parent CHEBI:42820 ! guanidine relationship: has_parent_hydride CHEBI:38792 ! azocane relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:37887 ! adrenergic antagonist relationship: has_role CHEBI:66991 ! sympatholytic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H22N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ACGDKVXYNVEAGU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "198.30850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "198.18445" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NCCN1CCCCCCC1" xsd:string [Term] id: CHEBI:5610 name: haloalkene namespace: chebi_ontology def: "A compound derived from an alkene by replacing a hydrogen atom with a halogen atom." [] subset: 3_STAR synonym: "Haloalkene" EXACT [KEGG_COMPOUND] synonym: "haloalkenes" RELATED [ChEBI] xref: KEGG:C01706 is_a: CHEBI:24472 ! halohydrocarbon [Term] id: CHEBI:5613 name: haloperidol namespace: chebi_ontology def: "A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety." [] subset: 3_STAR synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" RELATED [ChemIDplus] synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" RELATED [NIST_Chemistry_WebBook] synonym: "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone" RELATED [NIST_Chemistry_WebBook] synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" RELATED [NIST_Chemistry_WebBook] synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" RELATED [IUPHAR] synonym: "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone" RELATED [NIST_Chemistry_WebBook] synonym: "Haldol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "haloperidol" RELATED INN [KEGG_DRUG] synonym: "haloperidolum" RELATED INN [ChemIDplus] xref: Beilstein:331267 {source="Beilstein"} xref: CAS:52-86-8 {source="NIST Chemistry WebBook"} xref: CAS:52-86-8 {source="ChemIDplus"} xref: CAS:52-86-8 {source="KEGG COMPOUND"} xref: Drug_Central:1353 {source="DrugCentral"} xref: DrugBank:DB00502 xref: KEGG:C01814 xref: KEGG:D00136 xref: LINCS:LSM-3512 xref: Patent:BE577977 xref: Patent:GB895309 xref: Patent:US3438991 xref: PMID:10628896 {source="Europe PMC"} xref: PMID:11304647 {source="Europe PMC"} xref: PMID:25007358 {source="Europe PMC"} xref: PMID:6725621 {source="Europe PMC"} xref: PMID:7602118 {source="Europe PMC"} xref: Reaxys:331267 {source="Reaxys"} xref: Wikipedia:Haloperidol is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:48590 ! hydroxypiperidine is_a: CHEBI:76224 ! aromatic ketone is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:50919 ! antiemetic relationship: has_role CHEBI:65190 ! first generation antipsychotic relationship: has_role CHEBI:66956 ! antidyskinesia agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H23ClFNO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LNEPOXFFQSENCJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "375.86400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "375.14013" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:5615 name: halothane namespace: chebi_ontology def: "A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position." [] subset: 3_STAR synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" RELATED [NIST_Chemistry_WebBook] synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" RELATED [NIST_Chemistry_WebBook] synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" RELATED [NIST_Chemistry_WebBook] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC] synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST_Chemistry_WebBook] synonym: "bromochlorotrifluoroethane" RELATED [NIST_Chemistry_WebBook] synonym: "Fluothane" RELATED [NIST_Chemistry_WebBook] synonym: "Halothane" EXACT [KEGG_COMPOUND] synonym: "Narcotane" RELATED [ChemIDplus] synonym: "Phthorothanum" RELATED [ChemIDplus] synonym: "Rhodialothan" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1736947 {source="Beilstein"} xref: CAS:151-67-7 {source="KEGG COMPOUND"} xref: CAS:151-67-7 {source="NIST Chemistry WebBook"} xref: CAS:151-67-7 {source="ChemIDplus"} xref: Drug_Central:1356 {source="DrugCentral"} xref: DrugBank:DB01159 xref: Gmelin:793752 {source="Gmelin"} xref: KEGG:C07515 xref: KEGG:D00542 xref: PMID:7519986 {source="Europe PMC"} xref: VSDB:1806 xref: Wikipedia:Halothane is_a: CHEBI:24469 ! haloalkane is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37141 ! organobromine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:38870 ! inhalation anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HBrClF3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BCQZXOMGPXTTIC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.38125" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "195.89022" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(Cl)(Br)C(F)(F)F" xsd:string [Term] id: CHEBI:5631 name: heavy metal namespace: chebi_ontology def: "Any metal that is characterized by its rather high atomic mass and density. Although typically occurring in low concentrations, they can be found all throughout the Earth's crust (Commonly, a density of at least 5 g cm(3) is used to define a heavy metal and to differentiate it from other, ''light'' metals)." [] subset: 3_STAR synonym: "heavy metals" RELATED [ChEBI] xref: Wikipedia:Heavy_metals is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:5653 name: hemiacetal namespace: chebi_ontology def: "A compound having the general formula RR'C(OH)OR'' (R'' =/= H)." [] subset: 3_STAR synonym: "Hemiacetal" EXACT [KEGG_COMPOUND] synonym: "hemiacetals" EXACT IUPAC_NAME [IUPAC] synonym: "hemiacetals" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.025" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.00548" xsd:string [Term] id: CHEBI:566274 name: malonaldehyde namespace: chebi_ontology alt_id: CHEBI:43895 def: "A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form." [] subset: 3_STAR synonym: "1,3-Propanedial" RELATED [ChemIDplus] synonym: "1,3-Propanedialdehyde" RELATED [ChemIDplus] synonym: "1,3-Propanedione" RELATED [ChemIDplus] synonym: "malonaldehyde" EXACT [UniProt] synonym: "Malondialdehyde" RELATED [ChemIDplus] synonym: "Malondialdehyde" RELATED [KEGG_COMPOUND] synonym: "Malonic aldehyde" RELATED [ChemIDplus] synonym: "Malonic dialdehyde" RELATED [ChemIDplus] synonym: "Malonodialdehyde" RELATED [ChemIDplus] synonym: "Malonyldialdehyde" RELATED [ChemIDplus] synonym: "MDA" RELATED [ChEBI] synonym: "MDD" RELATED [ChEBI] synonym: "propanedial" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1209262 {source="Beilstein"} xref: CAS:542-78-9 {source="ChemIDplus"} xref: CAS:542-78-9 {source="NIST Chemistry WebBook"} xref: CAS:542-78-9 {source="KEGG COMPOUND"} xref: DrugBank:DB03057 xref: Gmelin:362229 {source="Gmelin"} xref: KEGG:C19440 xref: PDBeChem:MDD xref: PMID:15583011 {source="Europe PMC"} xref: PMID:17548130 {source="ChEMBL"} xref: PMID:23900424 {source="Europe PMC"} xref: PMID:24168430 {source="Europe PMC"} xref: PMID:28600633 {source="Europe PMC"} xref: PMID:28600933 {source="Europe PMC"} xref: PMID:28783520 {source="Europe PMC"} xref: PMID:29348025 {source="Europe PMC"} xref: Reaxys:1209262 {source="Reaxys"} is_a: CHEBI:38124 ! dialdehyde relationship: has_role CHEBI:59163 ! biomarker 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/c4-2-1-3-5/h2-3H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WSMYVTOQOOLQHP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "72.06270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "72.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=CCC=O" xsd:string [Term] id: CHEBI:566789 name: ethylaminium namespace: chebi_ontology def: "An ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3." [] subset: 3_STAR synonym: "ethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "ethylamine" RELATED [UniProt] synonym: "ethylaminium cation" RELATED [ChEBI] synonym: "ethylaminium(1+)" RELATED [ChEBI] synonym: "ethylammonium" RELATED [ChEBI] xref: Beilstein:10787932 {source="Beilstein"} xref: Gmelin:322901 {source="Gmelin"} xref: MetaCyc:ETHANAMINE is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:15862 ! ethylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QUSNBJAOOMFDIB-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.09160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.06513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[NH3+]" xsd:string [Term] id: CHEBI:5672 name: heptan-2-one namespace: chebi_ontology def: "A dialkyl ketone with methyl and pentyl as the alkyl groups." [] subset: 3_STAR synonym: "2-Heptanone" RELATED [KEGG_COMPOUND] synonym: "butylacetone" RELATED [NIST_Chemistry_WebBook] synonym: "Heptan-2-one" EXACT [KEGG_COMPOUND] synonym: "heptan-2-one" EXACT [UniProt] synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl n-amyl ketone" RELATED [KEGG_COMPOUND] synonym: "methyl pentyl ketone" RELATED [ChemIDplus] synonym: "n-amyl methyl ketone" RELATED [NIST_Chemistry_WebBook] synonym: "n-pentyl methyl ketone" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1699063 {source="ChemIDplus"} xref: CAS:110-43-0 {source="ChemIDplus"} xref: CAS:110-43-0 {source="NIST Chemistry WebBook"} xref: CAS:110-43-0 {source="KEGG COMPOUND"} xref: Gmelin:305860 {source="Gmelin"} xref: KEGG:C08380 xref: KNApSAcK:C00001254 xref: LIPID_MAPS_instance:LMFA12000004 {source="LIPID MAPS"} xref: PMID:12769891 {source="Europe PMC"} xref: PMID:14759148 {source="Europe PMC"} xref: PMID:16025460 {source="Europe PMC"} xref: PMID:20416794 {source="Europe PMC"} xref: PMID:2270874 {source="Europe PMC"} xref: Reaxys:1699063 {source="Reaxys"} xref: Wikipedia:2-Heptanone is_a: CHEBI:18044 ! dialkyl ketone is_a: CHEBI:51867 ! methyl ketone relationship: has_role CHEBI:26013 ! pheromone 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 "C7H14O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CATSNJVOTSVZJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.18546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.10447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(C)=O" xsd:string [Term] id: CHEBI:5686 name: heterocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of at least two different elements." [] subset: 3_STAR synonym: "compuesto heterociclico" RELATED [IUPAC] synonym: "compuestos heterociclicos" RELATED [IUPAC] synonym: "heterocycle" RELATED [ChEBI] synonym: "Heterocyclic compound" EXACT [KEGG_COMPOUND] synonym: "heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:5691 name: Hexachloro-1,3-butadiene namespace: chebi_ontology subset: 2_STAR synonym: "HCBD" RELATED [KEGG_COMPOUND] synonym: "Hexachloro-1,3-butadiene" EXACT [KEGG_COMPOUND] synonym: "Hexachlorobutadiene" RELATED [KEGG_COMPOUND] xref: CAS:87-68-3 {source="KEGG COMPOUND"} xref: KEGG:C11091 is_a: CHEBI:36683 ! organochlorine compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWNKSTSCBHKHTB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "260.761" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.81312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl" xsd:string [Term] id: CHEBI:5692 name: hexachlorobenzene namespace: chebi_ontology def: "A member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants." [] subset: 3_STAR synonym: "1,2,3,4,5,6-hexachlorobenzene" RELATED [NIST_Chemistry_WebBook] synonym: "HCB" RELATED [ChemIDplus] synonym: "HCB" RELATED [KEGG_COMPOUND] synonym: "Hexachlorbenzol" RELATED [ChemIDplus] synonym: "Hexachlorobenzene" EXACT [KEGG_COMPOUND] synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "perchlorobenzene" RELATED [ChemIDplus] synonym: "phenyl perchloryl" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1912585 {source="Beilstein"} xref: CAS:118-74-1 {source="KEGG COMPOUND"} xref: CAS:118-74-1 {source="ChemIDplus"} xref: CAS:118-74-1 {source="NIST Chemistry WebBook"} xref: Gmelin:27278 {source="Gmelin"} xref: HMDB:HMDB0032566 xref: KEGG:C11042 xref: PMID:10641019 {source="Europe PMC"} xref: PMID:12117784 {source="Europe PMC"} xref: PMID:17150971 {source="Europe PMC"} xref: PMID:23336922 {source="Europe PMC"} xref: PMID:23462309 {source="Europe PMC"} xref: PMID:23627767 {source="Europe PMC"} xref: PMID:23747559 {source="Europe PMC"} xref: PMID:23923419 {source="Europe PMC"} xref: PMID:23973543 {source="Europe PMC"} xref: PMID:24148401 {source="Europe PMC"} xref: PMID:24311623 {source="Europe PMC"} xref: PMID:24365113 {source="Europe PMC"} xref: PPDB:380 xref: Reaxys:1912585 {source="Reaxys"} xref: Wikipedia:Hexachlorobenzene is_a: CHEBI:23132 ! chlorobenzenes is_a: CHEBI:87034 ! aromatic fungicide relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:77853 ! persistent organic pollutant 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 "C6Cl6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CKAPSXZOOQJIBF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.78040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "281.81312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:5693 name: hexachlorophene namespace: chebi_ontology def: "An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union." [] subset: 3_STAR synonym: "2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane" RELATED [NIST_Chemistry_WebBook] synonym: "2,2'-methanediylbis(3,4,6-trichlorophenol)" RELATED [PDBeChem] synonym: "2,2'-methylenebis(3,4,6-trichlorophenol)" EXACT IUPAC_NAME [IUPAC] synonym: "Acigena" RELATED BRAND_NAME [ChemIDplus] synonym: "Almederm" RELATED BRAND_NAME [ChemIDplus] synonym: "Armohex" RELATED BRAND_NAME [ChemIDplus] synonym: "bis(2-hydroxy-3,5,6-trichlorophenyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "bis(3,5,6-trichloro-2-hydroxyphenyl)methane" RELATED [NIST_Chemistry_WebBook] synonym: "Distodin" RELATED BRAND_NAME [ChemIDplus] synonym: "Esaclorofene" RELATED BRAND_NAME [ChemIDplus] synonym: "Exofene" RELATED BRAND_NAME [ChemIDplus] synonym: "Gamophen" RELATED BRAND_NAME [ChemIDplus] synonym: "Gamophene" RELATED BRAND_NAME [ChemIDplus] synonym: "Germa-medica" RELATED BRAND_NAME [ChemIDplus] synonym: "Hexa-Germ" RELATED BRAND_NAME [ChemIDplus] synonym: "Hexabalm" RELATED BRAND_NAME [ChemIDplus] synonym: "hexachlorophene" RELATED INN [WHO_MedNet] synonym: "hexachlorophenum" RELATED INN [WHO_MedNet] synonym: "hexaclorofeno" RELATED INN [WHO_MedNet] synonym: "Hexafen" RELATED BRAND_NAME [ChemIDplus] synonym: "Hexascrub" RELATED BRAND_NAME [ChemIDplus] synonym: "Hexide" RELATED BRAND_NAME [ChemIDplus] synonym: "Nabac" RELATED BRAND_NAME [ChemIDplus] synonym: "Phiso-Scrub" RELATED BRAND_NAME [ChemIDplus] synonym: "Phisodan" RELATED BRAND_NAME [ChemIDplus] synonym: "Septi-Soft" RELATED BRAND_NAME [ChemIDplus] synonym: "Septisol" RELATED BRAND_NAME [ChemIDplus] synonym: "Septofen" RELATED BRAND_NAME [ChemIDplus] synonym: "Solu-Heks" RELATED BRAND_NAME [ChemIDplus] synonym: "Soy-Dome" RELATED BRAND_NAME [ChemIDplus] synonym: "Staphene O" RELATED BRAND_NAME [ChemIDplus] synonym: "Ster-Zac" RELATED BRAND_NAME [ChemIDplus] synonym: "Steral" RELATED BRAND_NAME [ChemIDplus] synonym: "Steraskin" RELATED BRAND_NAME [ChemIDplus] synonym: "Surgi-Cen" RELATED BRAND_NAME [ChemIDplus] synonym: "Surgi-cin" RELATED BRAND_NAME [ChemIDplus] synonym: "Surofene" RELATED BRAND_NAME [ChemIDplus] synonym: "Tersaseptic" RELATED BRAND_NAME [ChemIDplus] synonym: "Turgex" RELATED BRAND_NAME [ChemIDplus] xref: CAS:70-30-4 {source="ChemIDplus"} xref: CAS:70-30-4 {source="NIST Chemistry WebBook"} xref: CAS:70-30-4 {source="KEGG COMPOUND"} xref: Drug_Central:1364 {source="DrugCentral"} xref: DrugBank:DB00756 xref: HMDB:HMDB0014894 xref: KEGG:C08039 xref: KEGG:D00859 xref: LINCS:LSM-6032 xref: Patent:US2250480 xref: Patent:US2435593 xref: Patent:US2812365 xref: PDBeChem:H3P xref: PMID:1133685 {source="Europe PMC"} xref: PMID:22313968 {source="Europe PMC"} xref: PMID:23251633 {source="Europe PMC"} xref: PMID:397166 {source="Europe PMC"} xref: PMID:894425 {source="Europe PMC"} xref: PMID:952574 {source="Europe PMC"} xref: PPDB:381 xref: Reaxys:2064407 {source="Reaxys"} xref: Wikipedia:Hexachlorophene is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:27096 ! trichlorobenzene is_a: CHEBI:87039 ! bridged diphenyl fungicide relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48218 ! antiseptic drug 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 "C13H6Cl6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ACGUYXCXAPNIKK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.90400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "403.84990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl" xsd:string [Term] id: CHEBI:569624 name: papulacandin B namespace: chebi_ontology def: "A papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans." [] subset: 3_STAR synonym: "(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate" EXACT IUPAC_NAME [IUPAC] synonym: "papulacandin-B" RELATED [ChEBI] xref: Beilstein:7682569 {source="Beilstein"} xref: CAS:61032-80-2 {source="ChemIDplus"} xref: PMID:20711516 {source="Europe PMC"} xref: PMID:3735029 {source="Europe PMC"} xref: PMID:380990 {source="Europe PMC"} xref: PMID:6396177 {source="Europe PMC"} xref: PMID:7440418 {source="Europe PMC"} xref: PMID:852996 {source="Europe PMC"} xref: Reaxys:7682569 {source="Reaxys"} xref: Wikipedia:Papulacandin_B is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:63353 ! disaccharide derivative is_a: CHEBI:72596 ! papulacandin relationship: has_functional_parent CHEBI:36219 ! alpha-lactose relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35718 ! antifungal agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H64O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7-,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31?,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UJLFRJFJTPPIOK-RZGJRGQUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "901.00090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "900.41435" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H](C)CC\\C=C\\C=C(/C)[C@@H](O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:5705 name: Hexazinone namespace: chebi_ontology subset: 2_STAR synonym: "Hexazinone" EXACT [KEGG_COMPOUND] xref: CAS:51235-04-2 {source="KEGG COMPOUND"} xref: KEGG:C10926 xref: PPDB:384 is_a: CHEBI:26588 ! 1,3,5-triazines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H20N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CAWXEEYDBZRFPE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "252.313" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "252.15863" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C" xsd:string [Term] id: CHEBI:57248 name: echinocandin namespace: chebi_ontology def: "Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp." [] subset: 3_STAR synonym: "echinocandins" RELATED [ChEBI] is_a: CHEBI:46895 ! lipopeptide is_a: CHEBI:86478 ! antibiotic antifungal agent [Term] id: CHEBI:57295 name: (-)-ephedrinium namespace: chebi_ontology def: "Conjugate acid of (-)-ephedrine." [] subset: 3_STAR synonym: "(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "(1R,2S)-ephedrine" RELATED [UniProt] xref: Beilstein:4921787 {source="Beilstein"} xref: Gmelin:2740959 {source="Gmelin"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:15407 ! (-)-ephedrine relationship: is_enantiomer_of CHEBI:149673 ! (1S,2R)-ephedrine(1+) 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-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KWGRBVOPPLSCSI-WPRPVWTQSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "166.24010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.12319" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+][C@@H](C)[C@H](O)c1ccccc1" xsd:string [Term] id: CHEBI:57299 name: ATP(3-) namespace: chebi_ontology def: "A ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups." [] subset: 3_STAR xref: Beilstein:9535056 {source="Beilstein"} is_a: CHEBI:59724 ! ribonucleoside triphosphate oxoanion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:30616 ! ATP(4-) relationship: is_conjugate_base_of CHEBI:15422 ! ATP relationship: is_conjugate_base_of CHEBI:237958 ! ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N5O13P3" 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)/p-3/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKHQWZAMYRWXGA-KQYNXXCUSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "504.15720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "503.97392" 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:57305 name: glycine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine." [] subset: 3_STAR synonym: "2-azaniumylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "glycine" RELATED [UniProt] xref: Gmelin:1807 {source="Gmelin"} xref: MetaCyc:GLY is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15428 ! glycine 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 "75.06660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CC([O-])=O" xsd:string [Term] id: CHEBI:57416 name: D-alanine zwitterion namespace: chebi_ontology def: "Zwitterionic form of D-alanine." [] subset: 3_STAR synonym: "(2R)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-alanine" RELATED [UniProt] synonym: "D-alanine zwitterion" EXACT [IUPAC] is_a: CHEBI:66916 ! alanine zwitterion relationship: is_tautomer_of CHEBI:15570 ! D-alanine 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 "89.09320" 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]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:57476 name: L-homoserine zwitterion namespace: chebi_ontology def: "Zwitterionic form of L-homoserine." [] subset: 3_STAR synonym: "(2S)-2-ammonio-4-hydroxybutanoate" RELATED [ChEBI] synonym: "(2S)-2-azaniumyl-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-homoserine" RELATED [UniProt] xref: MetaCyc:HOMO-SER is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:15699 ! L-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-/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 "[NH3+][C@@H](CCO)C([O-])=O" xsd:string [Term] id: CHEBI:57491 name: staurosporinium namespace: chebi_ontology def: "Conjugate acid of staurosporine." [] subset: 3_STAR synonym: "(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylazaniumyl-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" RELATED [ChEBI] synonym: "(5S,6R,7R,9R)-6-methoxy-N,5-dimethyl-14-oxo-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-7-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "staurosporine" RELATED [UniProt] synonym: "staurosporinium cation" RELATED [ChEBI] xref: MetaCyc:STAUROSPORINE is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:15738 ! staurosporine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C28H27N4O3" 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)/p+1/t17-,20-,26-,28+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HKSZLNNOFSGOKW-FYTWVXJKSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "467.53900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "467.20777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13" xsd:string [Term] id: CHEBI:57492 name: isopropylaminium namespace: chebi_ontology def: "Conjugate acid of isopropylamine." [] subset: 3_STAR synonym: "isopropylamine" RELATED [UniProt] synonym: "propan-2-aminium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:323087 {source="Gmelin"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:15739 ! isopropylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H10N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JJWLVOIRVHMVIS-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.11820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.08078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[NH3+]" xsd:string [Term] id: CHEBI:57504 name: L-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 L-dopa. Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate" RELATED [ChEBI] synonym: "(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-dopa" RELATED [UniProt] xref: Gmelin:487331 {source="Gmelin"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_enantiomer_of CHEBI:149689 ! D-dopa zwitterion relationship: is_tautomer_of CHEBI:15765 ! L-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-/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 "197.18790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "197.06881" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O" xsd:string [Term] id: CHEBI:57560 name: long-chain fatty acid anion namespace: chebi_ontology alt_id: CHEBI:13652 def: "A fatty acid anion with a chain length of C13 to C22." [] subset: 3_STAR synonym: "a long-chain carboxylate" RELATED [ChEBI] synonym: "a long-chain fatty acid" RELATED [UniProt] synonym: "long-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:15904 ! long-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:57586 name: biotinate namespace: chebi_ontology def: "Conjugate base of biotin arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "biotin" RELATED [UniProt] synonym: "biotin anion" RELATED [ChEBI] xref: Beilstein:10186323 {source="Beilstein"} xref: MetaCyc:BIOTIN is_a: CHEBI:176841 ! vitamin B7 is_a: CHEBI:35757 ! monocarboxylic acid 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:15956 ! biotin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N2O3S" 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)/p-1/t6-,7-,9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YBJHBAHKTGYVGT-ZKWXMUAHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "243.30300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.08034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2" xsd:string [Term] id: CHEBI:57592 name: cyclohexylsulfamate namespace: chebi_ontology def: "An organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid." [] subset: 3_STAR synonym: "cyclohexylsulfamate" EXACT [UniProt] synonym: "cyclohexylsulfamate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4135617 {source="Beilstein"} xref: Reaxys:4135617 {source="Reaxys"} is_a: CHEBI:61660 ! organic sulfamate oxoanion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:15964 ! cyclohexylsulfamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12NO3S" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCAJEUSONLESMK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.22900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.05434" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S(=O)(=O)NC1CCCCC1" xsd:string [Term] id: CHEBI:57603 name: ethanolaminium(1+) namespace: chebi_ontology def: "A primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function." [] subset: 3_STAR synonym: "2-hydroxyethan-1-aminium" RELATED [ChEBI] synonym: "2-hydroxyethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "ethanolamine" RELATED [UniProt] synonym: "ethanolaminium cation" RELATED [ChEBI] is_a: CHEBI:58001 ! primary aliphatic ammonium ion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16000 ! ethanolamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HZAXFHJVJLSVMW-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.09100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.06004" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCO" xsd:string [Term] id: CHEBI:57703 name: 2-nitrophenolate namespace: chebi_ontology def: "The conjugate base of 2-nitrophenol; major apecies at pH 7.3." [] subset: 3_STAR synonym: "2-nitrophenol" RELATED [UniProt] synonym: "2-nitrophenolate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3542179 {source="Beilstein"} xref: Gmelin:327584 {source="Gmelin"} is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:16260 ! 2-nitrophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4NO3" 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/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQUPABOKLQSFBK-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.10090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.01967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1ccccc1[N+]([O-])=O" xsd:string [Term] id: CHEBI:57726 name: D-proline zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "D-proline" RELATED [UniProt] xref: MetaCyc:D-PROLINE is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:16313 ! D-proline 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 "[O-]C(=O)[C@H]1CCC[NH2+]1" xsd:string [Term] id: CHEBI:57746 name: 3',5'-cyclic GMP(1-) namespace: chebi_ontology def: "The conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3." [] subset: 3_STAR synonym: "3',5'-cyclic GMP" RELATED [UniProt] synonym: "3',5'-cyclic GMP anion" RELATED [ChEBI] synonym: "guanosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:4030890 {source="Beilstein"} xref: Beilstein:7235136 {source="Beilstein"} xref: Gmelin:1336501 {source="Gmelin"} is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16356 ! 3',5'-cyclic GMP property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11N5O7P" 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)/p-1/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOOGRGPOEVQQDX-UUOKFMHZSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "344.19740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.04016" 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:57762 name: L-valine 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-valine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammonio-3-methylbutanoate" RELATED [ChEBI] synonym: "(2S)-2-azaniumyl-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-valine" RELATED [UniProt] xref: Gmelin:2826 {source="Gmelin"} is_a: CHEBI:59869 ! L-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:16414 ! L-valine 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 "117.14630" 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]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:5778 name: hydrochlorothiazide namespace: chebi_ontology def: "A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure." [] subset: 3_STAR synonym: "6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "Esidrix (TN)" RELATED [KEGG_COMPOUND] synonym: "hidroclorotiazida" RELATED INN [ChemIDplus] synonym: "hydrochlorothiazide" RELATED INN [ChemIDplus] synonym: "hydrochlorothiazidum" RELATED INN [ChemIDplus] xref: CAS:58-93-5 {source="ChemIDplus"} xref: CAS:58-93-5 {source="KEGG COMPOUND"} xref: CAS:58-93-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:1385 {source="DrugCentral"} xref: DrugBank:DB00999 xref: HMDB:HMDB0001928 xref: KEGG:C07041 xref: KEGG:D00340 xref: LINCS:LSM-5308 xref: PDBeChem:HCZ xref: PMID:24055851 {source="Europe PMC"} xref: PMID:24657333 {source="Europe PMC"} xref: PMID:24849193 {source="Europe PMC"} xref: Reaxys:625101 {source="Reaxys"} xref: Wikipedia:Hydrochlorothiazide is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:50265 ! benzothiadiazine relationship: has_role CHEBI:35498 ! diuretic relationship: has_role CHEBI:35674 ! antihypertensive agent 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 "C7H8ClN3O4S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JZUFKLXOESDKRF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "297.73900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "296.96448" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl" xsd:string [Term] id: CHEBI:57867 name: nucleoside 5'-phosphate dianion namespace: chebi_ontology def: "The conjugate base of a nucleoside 5'-phosphate." [] subset: 3_STAR synonym: "a nucleoside 5'-phosphate" RELATED [UniProt] synonym: "nucleoside 5'-phosphate dianions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16701 ! nucleoside 5'-phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H7O6PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.07920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "193.99802" 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:57871 name: codeine(1+) namespace: chebi_ontology def: "The conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol" RELATED [ChEBI] synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6alpha-ol" EXACT IUPAC_NAME [IUPAC] synonym: "codeine" RELATED [UniProt] synonym: "codeine cation" RELATED [ChEBI] xref: Gmelin:351392 {source="Gmelin"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:16714 ! codeine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H22NO3" 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/p+1/t11-,12+,13-,17-,18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OROGSEYTTFOCAN-DNJOTXNNSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.37220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.15942" 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]1[NH+](C)CC[C@@]23c45" xsd:string [Term] id: CHEBI:57887 name: tryptaminium namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "2-(1H-indol-3-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "tryptamine" RELATED [UniProt] synonym: "tryptaminium cation" RELATED [ChEBI] synonym: "tryptaminium(1+)" RELATED [ChEBI] xref: Gmelin:533978 {source="Gmelin"} is_a: CHEBI:65296 ! primary ammonium ion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16765 ! tryptamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N2" 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/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APJYDQYYACXCRM-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "161.22310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "161.10732" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1c[nH]c2ccccc12" xsd:string [Term] id: CHEBI:57917 name: 4-nitrophenolate namespace: chebi_ontology def: "A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3." [] subset: 3_STAR synonym: "4-nitrobenzen-1-olate" RELATED [ChEBI] synonym: "4-nitrophenol" RELATED [UniProt] synonym: "4-nitrophenolate" EXACT IUPAC_NAME [IUPAC] synonym: "4-nitrophenolate anion" RELATED [ChEBI] synonym: "4-nitrophenolate(1-)" RELATED [ChEBI] synonym: "p-nitrophenolate" RELATED [ChEBI] synonym: "p-nitrophenolate anion" RELATED [ChEBI] synonym: "p-nitrophenolate ion" RELATED [ChEBI] synonym: "p-nitrophenolate(1-)" RELATED [ChEBI] xref: Beilstein:3589511 {source="Beilstein"} xref: Gmelin:3310 {source="Gmelin"} is_a: CHEBI:50525 ! phenolate anion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:16836 ! 4-nitrophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4NO3" 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/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTJIUGUIPKRLHP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.10140" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.01967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1ccc(cc1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:57925 name: glutathionate(1-) namespace: chebi_ontology def: "A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3." [] subset: 3_STAR synonym: "glutathionate" RELATED [ChEBI] synonym: "glutathionate anion" RELATED [ChEBI] synonym: "glutathionate ion" RELATED [ChEBI] synonym: "glutathione" RELATED [UniProt] xref: PMID:4200890 {source="Europe PMC"} xref: PMID:4745654 {source="Europe PMC"} is_a: CHEBI:60334 ! peptide 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:16856 ! glutathione property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H16N3O6S" 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)/p-1/t5-,6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSXRVCMGQZWBV-WDSKDSINSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "306.310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.07653" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]" xsd:string [Term] id: CHEBI:57966 name: beta-alanine zwitterion namespace: chebi_ontology def: "Zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "3-ammoniopropanoate" RELATED [IUPAC] synonym: "3-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "beta-alanine" RELATED [UniProt] xref: Gmelin:454332 {source="Gmelin"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16958 ! beta-alanine 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 "89.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCC([O-])=O" xsd:string [Term] id: CHEBI:57970 name: 1-acyl-sn-glycerol 3-phosphate(2-) namespace: chebi_ontology alt_id: CHEBI:74916 def: "Dianion of a 1-acyl-sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "1-acyl-sn-glycerol 3-phosphate dianion" RELATED [ChEBI] synonym: "1-acyl-sn-glycerol 3-phosphate dianions" RELATED [ChEBI] synonym: "a 1-acyl-sn-glycero-3-phosphate" RELATED [UniProt] synonym: "lysophosphatidate(2-)" RELATED [SUBMITTER] is_a: CHEBI:77589 ! monoacyl-sn-glycerol 3-phosphate(2-) is_a: CHEBI:78166 ! 2-lysophosphatidate(2-) relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16975 ! 1-acyl-sn-glycerol 3-phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H6O7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "197.060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.98511" 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:57972 name: L-alanine zwitterion namespace: chebi_ontology def: "Zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammoniopropanoate" RELATED [IUPAC] synonym: "(2S)-2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-alanine" RELATED [UniProt] xref: Gmelin:362662 {source="Gmelin"} is_a: CHEBI:66916 ! alanine zwitterion relationship: is_tautomer_of CHEBI:16977 ! L-alanine 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 "89.09320" 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]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:57981 name: D-phenylalanine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-ammonio-3-phenylpropanoate" RELATED [IUPAC] synonym: "(2R)-2-azaniumyl-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-phenylalanine" RELATED [UniProt] xref: MetaCyc:CPD-216 is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_enantiomer_of CHEBI:58095 ! L-phenylalanine zwitterion relationship: is_tautomer_of CHEBI:16998 ! D-phenylalanine 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 "165.18910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccccc1)C([O-])=O" xsd:string [Term] id: CHEBI:57986 name: riboflavin(1-) namespace: chebi_ontology def: "An organic anion that is the conjugate base of riboflavin resulting from the removal of a proton from the nitrogen at position 3 (between the two carbonyl groups). Major microspecies at pH 7.3." [] subset: 3_STAR synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC] synonym: "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide" RELATED [ChEBI] synonym: "riboflavin" RELATED [UniProt] synonym: "riboflavin anion" RELATED [ChEBI] synonym: "vitamin B2(1-)" RELATED [ChEBI] xref: Beilstein:4924198 {source="Beilstein"} xref: Chemspider:26330994 xref: MetaCyc:RIBOFLAVIN is_a: CHEBI:176838 ! vitamin B2 is_a: CHEBI:60531 ! flavin(1-) relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:17015 ! riboflavin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H19N4O6" 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)/p-1/t11-,12+,14-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AUNGANRZJHBGPY-SCRDCRAPSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "375.35600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "375.13101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C" xsd:string [Term] id: CHEBI:58000 name: D-glutamine zwitterion namespace: chebi_ontology def: "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-5-amino-2-ammonio-5-oxopentanoate" RELATED [ChEBI] synonym: "(2R)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-glutamine" RELATED [UniProt] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:17061 ! D-glutamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-GSVOUGTGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CC[C@@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:58001 name: primary aliphatic ammonium ion namespace: chebi_ontology def: "The conjugate acid of a primary aliphatic amine." [] subset: 3_STAR synonym: "an aliphatic amine" RELATED [UniProt] synonym: "primary aliphatic ammonium cation" RELATED [ChEBI] synonym: "primary aliphatic ammonium cations" RELATED [ChEBI] synonym: "primary aliphatic ammonium ions" RELATED [ChEBI] is_a: CHEBI:65296 ! primary ammonium ion relationship: is_conjugate_acid_of CHEBI:17062 ! primary aliphatic amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH5NR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.05710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.04220" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C[*]" xsd:string [Term] id: CHEBI:58007 name: streptomycin(3+) namespace: chebi_ontology def: "Trication of streptomycin arising from protonation of the guanidino and secondary amino groups." [] subset: 3_STAR synonym: "(1R,2R,3S,4R,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranoside" EXACT IUPAC_NAME [IUPAC] synonym: "streptomycin" RELATED [UniProt] synonym: "streptomycin trication" RELATED [ChEBI] is_a: CHEBI:60251 ! guanidinium ion relationship: is_conjugate_acid_of CHEBI:17076 ! streptomycin property_value: http://purl.obolibrary.org/obo/chebi/charge "+3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H42N7O12" 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)/p+3/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-Q" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "584.59790" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "584.28750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+][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)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]" xsd:string [Term] id: CHEBI:58040 name: dimethylaminium namespace: chebi_ontology def: "An organic cation that is the conjugate acid of dimethylamine; major species at pH 7.3." [] subset: 3_STAR synonym: "dimethylamine" RELATED [UniProt] synonym: "dimethylaminium cation" RELATED [ChEBI] synonym: "dimethylazanium" RELATED [ChEBI] synonym: "N-methylmethanaminium" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:DIMETHYLAMINE is_a: CHEBI:58855 ! secondary aliphatic ammonium ion relationship: is_conjugate_acid_of CHEBI:17170 ! dimethylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ROSDSFDQCJNGOL-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.09160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "46.06513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+]C" xsd:string [Term] id: CHEBI:58043 name: nucleoside 5'-monophosphate(2-) namespace: chebi_ontology alt_id: CHEBI:85513 def: "The dianion of a nucleoside monophosphate: major species at pH 7.3." [] subset: 3_STAR synonym: "5'-ribonucleotide(2-)" RELATED [ChEBI] synonym: "a ribonucleoside 5'-phosphate" RELATED [UniProt] synonym: "nucleoside monophosphate anion" RELATED [ChEBI] synonym: "nucleoside monophosphate anions" RELATED [ChEBI] synonym: "nucleoside monophosphate dianion" RELATED [ChEBI] synonym: "nucleoside monophosphate dianions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:17188 ! nucleoside 5'-monophosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O7PR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.08660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.00076" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]" xsd:string [Term] id: CHEBI:58046 name: 3,5-dibromo-4-oxidobenzonitrile(1-) namespace: chebi_ontology def: "The conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3." [] subset: 3_STAR synonym: "2,6-dibromo-4-cyanobenzen-1-olate" RELATED [ChEBI] synonym: "2,6-dibromo-4-cyanophenolate" EXACT IUPAC_NAME [IUPAC] synonym: "2,6-dibromo-4-cyanophenolate anion" RELATED [ChEBI] synonym: "3,5-dibromo-4-hydroxybenzonitrile" RELATED [UniProt] synonym: "3,5-dibromo-4-oxidobenzonitrile" RELATED [ChEBI] synonym: "3,5-dibromo-4-oxidobenzonitrile anion" RELATED [ChEBI] is_a: CHEBI:50525 ! phenolate anion relationship: is_conjugate_base_of CHEBI:17192 ! 3,5-dibromo-4-hydroxybenzonitrile property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H2Br2NO" 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/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UPMXNNIRAGDFEH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "275.90500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.85086" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1c(Br)cc(cc1Br)C#N" xsd:string [Term] id: CHEBI:580604 name: (R)-ketamine namespace: chebi_ontology def: "The R- (less active) enantiomer of ketamine." [] subset: 3_STAR synonym: "(+)-ketamine" RELATED [ChEBI] synonym: "(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus] synonym: "(R)-(+)-ketamine" RELATED [ChEBI] xref: Patent:DE2062620 xref: Patent:GB1330878 xref: Reaxys:6892977 {source="Reaxys"} is_a: CHEBI:6121 ! ketamine relationship: is_enantiomer_of CHEBI:60799 ! esketamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H16ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YQEZLKZALYSWHR-CYBMUJFWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.72500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.09204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@]1(CCCCC1=O)c1ccccc1Cl" xsd:string [Term] id: CHEBI:58072 name: carbon monoxide(1+) namespace: chebi_ontology def: "Conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3." [] subset: 3_STAR synonym: "CO(1+)" RELATED [ChEBI] synonym: "methylidyneoxidanium" RELATED [ChEBI] synonym: "methylidyneoxonium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:17245 ! carbon monoxide property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CHO/c1-2/h1H/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XPRMKTHGXOVKEH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00219" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C#[O+]" xsd:string [Term] id: CHEBI:58095 name: L-phenylalanine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammonio-3-phenylpropanoate" RELATED [IUPAC] synonym: "(2S)-2-azaniumyl-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-phenylalanine" RELATED [UniProt] synonym: "phenylalanine" RELATED [ChEBI] xref: MetaCyc:PHE xref: PMID:21956539 {source="Europe PMC"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_enantiomer_of CHEBI:57981 ! D-phenylalanine zwitterion relationship: is_tautomer_of CHEBI:17295 ! L-phenylalanine 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 "165.18910" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07898" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccccc1)C([O-])=O" xsd:string [Term] id: CHEBI:58097 name: morphine(1+) namespace: chebi_ontology def: "The conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC] synonym: "morphine" RELATED [UniProt] synonym: "morphine cation" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:17303 ! morphine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H20NO3" 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/p+1/t10-,11+,13-,16-,17-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BQJCRHHNABKAKU-KBQPJGBKSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "286.34560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "286.14377" 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]1[NH+](C)CC[C@@]23c45" xsd:string [Term] id: CHEBI:58104 name: nucleoside 5'-triphoshate(3-) namespace: chebi_ontology def: "Trianion of nucleoside triphosphate arising from deprotonation of three of the four free triphosphate OH groups." [] subset: 3_STAR synonym: "NTP trianion" RELATED [ChEBI] synonym: "NTP(3-)" RELATED [ChEBI] synonym: "nucleoside triphosphate trianion" RELATED [ChEBI] synonym: "ribonucleoside triphosphate trianion" RELATED [ChEBI] synonym: "ribonucleoside triphosphate(3-)" RELATED [ChEBI] is_a: CHEBI:59724 ! ribonucleoside triphosphate oxoanion relationship: is_conjugate_acid_of CHEBI:61557 ! nucleoside 5'-triphoshate(4-) relationship: is_conjugate_base_of CHEBI:17326 ! nucleoside 5'-triphoshate property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O13P3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "370.039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "369.92560" 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:58115 name: guanosine 5'-monophosphate(2-) namespace: chebi_ontology def: "A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP." [] subset: 3_STAR synonym: "5'-O-phosphonatoguanosine" EXACT IUPAC_NAME [IUPAC] synonym: "GMP" RELATED [UniProt] synonym: "GMP" RELATED [ChEBI] synonym: "GMP dianion" RELATED [ChEBI] synonym: "GMP(2-)" RELATED [ChEBI] synonym: "guanosine 5'-phosphate" RELATED [ChEBI] synonym: "guanosine 5'-phosphate dianion" RELATED [ChEBI] synonym: "guanosine 5'-phosphate(2-)" RELATED [ChEBI] xref: PMID:19527031 {source="Europe PMC"} xref: Reaxys:3598735 {source="Reaxys"} is_a: CHEBI:58043 ! nucleoside 5'-monophosphate(2-) relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17345 ! guanosine 5'-monophosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O8P" 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)/p-2/t3-,5-,6-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RQFCJASXJCIDSX-UUOKFMHZSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "361.20470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "361.04345" 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:58123 name: (2S)-2-hydroxy monocarboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:61394 alt_id: CHEBI:70794 def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (S)-stereochemistry; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-hydroxy monocarboxylate" RELATED [ChEBI] synonym: "(2S)-2-hydroxy monocarboxylates" RELATED [ChEBI] synonym: "(2S)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI] synonym: "(2S)-2-hydroxycarboxylate" RELATED [ChEBI] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI] synonym: "(2S)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI] synonym: "(S)-2-hydroxyacid anion" RELATED [ChEBI] synonym: "(S)-2-hydroxyacid anions" RELATED [ChEBI] synonym: "a (2S)-2-hydroxycarboxylate" RELATED [UniProt] xref: PMID:10850983 {source="SUBMITTER"} is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17375 ! (2S)-2-hydroxy monocarboxylic acid relationship: is_enantiomer_of CHEBI:58314 ! (2R)-2-hydroxy monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.03550" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@@H]([*])C([O-])=O" xsd:string [Term] id: CHEBI:58165 name: 3',5'-cyclic AMP(1-) namespace: chebi_ontology def: "An organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3." [] subset: 3_STAR synonym: "3',5'-cyclic AMP" RELATED [UniProt] synonym: "3',5'-cyclic AMP anion" RELATED [ChEBI] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [ChEBI] synonym: "adenosine 3',5'-cyclic monophosphate anion" RELATED [ChEBI] synonym: "adenosine 3',5'-cyclic monophosphate(1-)" RELATED [ChEBI] synonym: "adenosine 3',5'-phosphate" EXACT IUPAC_NAME [IUPAC] xref: PMID:7870041 {source="Europe PMC"} xref: PMID:7870042 {source="Europe PMC"} xref: Reaxys:3720459 {source="Reaxys"} is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17489 ! 3',5'-cyclic AMP property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11N5O6P" 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)/p-1/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVOMOUWHDPKRLL-KQYNXXCUSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "328.19800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "328.04524" 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:58217 name: pentachlorophenolate namespace: chebi_ontology def: "A phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3." [] subset: 3_STAR synonym: "2,3,4,5,6-pentachlorobenzen-1-olate" RELATED [ChEBI] synonym: "pentachlorophenol" RELATED [UniProt] synonym: "pentachlorophenolate" EXACT [ChEBI] synonym: "pentachlorophenolate anion" RELATED [ChEBI] synonym: "pentachlorophenolate(1-)" RELATED [ChEBI] synonym: "pentachlorophenoxide" RELATED [ChEBI] xref: PMID:8680829 {source="Europe PMC"} xref: Reaxys:3613001 {source="Reaxys"} is_a: CHEBI:50525 ! phenolate anion relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:17642 ! pentachlorophenol property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6Cl5O" 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/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IZUPBVBPLAPZRR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.32900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "262.83973" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" xsd:string [Term] id: CHEBI:58314 name: (2R)-2-hydroxy monocarboxylic acid anion namespace: chebi_ontology def: "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (R)-stereochemistry; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-hydroxy monocarboxylic acid anions" RELATED [ChEBI] synonym: "(2R)-2-hydroxycarboxylate" RELATED [ChEBI] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anion" RELATED [ChEBI] synonym: "(2R)-alpha-hydroxy monocarboxylic acid anions" RELATED [ChEBI] synonym: "(R)-2-hydroxyacid anion" RELATED [ChEBI] synonym: "(R)-2-hydroxyacid anions" RELATED [ChEBI] synonym: "a (2R)-2-hydroxycarboxylate" RELATED [UniProt] xref: MetaCyc:2R-hydroxy-carboxylates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:17893 ! (2R)-2-hydroxy monocarboxylic acid relationship: is_enantiomer_of CHEBI:58123 ! (2S)-2-hydroxy monocarboxylic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.00039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]([*])C([O-])=O" xsd:string [Term] id: CHEBI:58315 name: L-tyrosine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate" RELATED [IUPAC] synonym: "(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-tyrosine" RELATED [UniProt] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_conjugate_acid_of CHEBI:32760 ! L-tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32762 ! L-tyrosinium relationship: is_tautomer_of CHEBI:17895 ! L-tyrosine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O" xsd:string [Term] id: CHEBI:58359 name: L-glutamine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-5-amino-2-ammonio-5-oxopentanoate" RELATED [IUPAC] synonym: "(2S)-5-amino-2-azaniumyl-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-glutamine" RELATED [UniProt] xref: MetaCyc:GLN xref: PMID:17190852 {source="Europe PMC"} is_a: CHEBI:62031 ! polar amino acid zwitterion relationship: has_role CHEBI:25212 ! metabolite relationship: is_tautomer_of CHEBI:18050 ! L-glutamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDXPYRJPNDTMRX-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.06914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)CC[C@H]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:58360 name: 1-aminocyclopropanecarboxylic acid zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "1-aminocyclopropane-1-carboxylate" RELATED [UniProt] synonym: "1-ammoniocyclopropanecarboxylate" RELATED [IUPAC] synonym: "1-azaniumylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:CPD-68 is_a: CHEBI:35238 ! amino acid zwitterion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:30526 ! 1-aminocyclopropanecarboxylate relationship: is_tautomer_of CHEBI:18053 ! 1-aminocyclopropanecarboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H7NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PAJPWUMXBYXFCZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.10390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C1(CC1)C([O-])=O" xsd:string [Term] id: CHEBI:58389 name: trimethylammonium namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3." [] subset: 3_STAR synonym: "N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "trimethylamine" RELATED [UniProt] synonym: "trimethylammonium cation" RELATED [ChEBI] synonym: "trimethylazanium" RELATED [ChEBI] synonym: "trimethylazanium cation" RELATED [ChEBI] xref: MetaCyc:TRIMETHYLAMINE xref: Reaxys:16709444 {source="Reaxys"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:18139 ! trimethylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H10N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GETQZCLCWQTVFV-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.11820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.08078" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH+](C)C" xsd:string [Term] id: CHEBI:58429 name: alpha,alpha-trehalose 6-phosphate(2-) namespace: chebi_ontology def: "Dianion of alpha,alpha-trehalose 6-phosphate." [] subset: 3_STAR synonym: "alpha,alpha-trehalose 6-phosphate" RELATED [UniProt] synonym: "alpha-D-glucopyranosyl 6-O-phosphonato-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3744918 {source="Beilstein"} is_a: CHEBI:58945 ! organophosphate oxoanion relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:18283 ! alpha,alpha-trehalose 6-phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H21O14P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LABSPYBHMPDTEL-LIZSDCNHSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "420.26050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "420.06799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:58431 name: jasmonate(1-) namespace: chebi_ontology def: "A 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3." [] subset: 3_STAR synonym: "jasmonate" RELATED [UniProt] synonym: "{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:136184 ! jasmonic acid anion is_a: CHEBI:167055 ! Jasmonate derivatives relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:18292 ! 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-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZNJFBWYDHIGLCU-HWKXXFMVSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "209.26210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "209.11832" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC\\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O" xsd:string [Term] id: CHEBI:58432 name: histaminium namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen." [] subset: 3_STAR synonym: "2-(1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "histamine" RELATED [UniProt] synonym: "histaminium cation" RELATED [ChEBI] is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:18295 ! histamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTYJJOPFIAHURM-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "112.15300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.08692" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1c[nH]cn1" xsd:string [Term] id: CHEBI:58448 name: L-thyroxine zwitterion namespace: chebi_ontology def: "Zwitterionic form of L-thyroxine." [] subset: 3_STAR synonym: "(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-thyroxine" RELATED [UniProt] is_a: CHEBI:305790 ! thyroxine zwitterion relationship: is_tautomer_of CHEBI:18332 ! L-thyroxine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H11I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-LBPRGKRZSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "776.87000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "776.68669" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" xsd:string [Term] id: CHEBI:58464 name: nucleoside 3',5'-cyclic phosphate anion namespace: chebi_ontology def: "The conjugate base of a nucleoside 3',5'-cyclic phosphate." [] subset: 3_STAR synonym: "a nucleoside 3',5'-cyclic phosphate" RELATED [UniProt] synonym: "nucleoside 3',5'-cyclic phosphate anions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H6O5PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "177.07190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.99528" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" xsd:string [Term] id: CHEBI:5855 name: ibuprofen namespace: chebi_ontology def: "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group." [] subset: 3_STAR synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" RELATED [ChemIDplus] synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" RELATED [ChemIDplus] synonym: "(+-)-ibuprofen" RELATED [ChemIDplus] synonym: "(+-)-p-isobutylhydratropic acid" RELATED [ChemIDplus] synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" RELATED [ChemIDplus] synonym: "(RS)-ibuprofen" RELATED [ChemIDplus] synonym: "2-(4-isobutylphenyl)propanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-isobutylhydratropic acid" RELATED [ChemIDplus] synonym: "Adran" RELATED BRAND_NAME [DrugBank] synonym: "Advil" RELATED BRAND_NAME [DrugBank] synonym: "alpha-(4-isobutylphenyl)propionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-(p-isobutylphenyl)propionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Amibufen" RELATED BRAND_NAME [DrugBank] synonym: "Anco" RELATED BRAND_NAME [DrugBank] synonym: "Anflagen" RELATED BRAND_NAME [DrugBank] synonym: "Apsifen" RELATED BRAND_NAME [DrugBank] synonym: "Bluton" RELATED BRAND_NAME [DrugBank] synonym: "Brufen" RELATED BRAND_NAME [DrugBank] synonym: "Brufort" RELATED BRAND_NAME [DrugBank] synonym: "Buburone" RELATED BRAND_NAME [DrugBank] synonym: "Butylenin" RELATED BRAND_NAME [DrugBank] synonym: "Dolgin" RELATED BRAND_NAME [DrugBank] synonym: "Dolgirid" RELATED BRAND_NAME [DrugBank] synonym: "Dolgit" RELATED BRAND_NAME [DrugBank] synonym: "Dolo-Dolgit" RELATED BRAND_NAME [DrugBank] synonym: "Ebufac" RELATED BRAND_NAME [DrugBank] synonym: "Epobron" RELATED BRAND_NAME [DrugBank] synonym: "Femadon" RELATED BRAND_NAME [DrugBank] synonym: "Haltran" RELATED BRAND_NAME [DrugBank] synonym: "Ibu-Attritin" RELATED BRAND_NAME [DrugBank] synonym: "Ibumetin" RELATED BRAND_NAME [DrugBank] synonym: "Ibuprocin" RELATED BRAND_NAME [DrugBank] synonym: "Ibuprofen" EXACT [KEGG_COMPOUND] synonym: "Ibutid" RELATED BRAND_NAME [DrugBank] synonym: "Inabrin" RELATED BRAND_NAME [DrugBank] synonym: "Inoven" RELATED BRAND_NAME [DrugBank] synonym: "Lamidon" RELATED BRAND_NAME [DrugBank] synonym: "Lebrufen" RELATED BRAND_NAME [DrugBank] synonym: "Liptan" RELATED BRAND_NAME [DrugBank] synonym: "Medipren" RELATED BRAND_NAME [DrugBank] synonym: "Motrin" RELATED [ChemIDplus] synonym: "Motrin" RELATED BRAND_NAME [DrugBank] synonym: "Mynosedin" RELATED BRAND_NAME [DrugBank] synonym: "Nobfen" RELATED BRAND_NAME [DrugBank] synonym: "Nobgen" RELATED BRAND_NAME [DrugBank] synonym: "Nuprin" RELATED BRAND_NAME [DrugBank] synonym: "Nurofen" RELATED BRAND_NAME [DrugBank] synonym: "Pediaprofen" RELATED BRAND_NAME [DrugBank] synonym: "Roidenin" RELATED BRAND_NAME [DrugBank] synonym: "Rufen" RELATED BRAND_NAME [DrugBank] synonym: "Seclodin" RELATED BRAND_NAME [DrugBank] synonym: "Suspren" RELATED BRAND_NAME [DrugBank] synonym: "Tabalon" RELATED BRAND_NAME [DrugBank] synonym: "Trendar" RELATED BRAND_NAME [DrugBank] synonym: "Urem" RELATED BRAND_NAME [DrugBank] xref: Beilstein:2049713 {source="ChemIDplus"} xref: CAS:15687-27-1 {source="NIST Chemistry WebBook"} xref: CAS:15687-27-1 {source="ChemIDplus"} xref: CAS:15687-27-1 {source="KEGG COMPOUND"} xref: Drug_Central:1407 {source="DrugCentral"} xref: DrugBank:DB01050 xref: HMDB:HMDB0001925 xref: KEGG:C01588 xref: KEGG:D00126 xref: LINCS:LSM-1354 xref: Patent:GB971700 xref: Patent:US3228831 xref: Patent:US3385886 xref: Patent:US5215755 xref: Patent:US6727286 xref: PMID:11433218 {source="Europe PMC"} xref: PMID:12723739 {source="Europe PMC"} xref: PMID:14562167 {source="Europe PMC"} xref: PMID:15506544 {source="Europe PMC"} xref: PMID:16176022 {source="Europe PMC"} xref: PMID:18335846 {source="Europe PMC"} xref: PMID:18697608 {source="Europe PMC"} xref: PMID:21368281 {source="Europe PMC"} xref: PMID:24168233 {source="Europe PMC"} xref: PMID:25521617 {source="Europe PMC"} xref: PMID:25708941 {source="Europe PMC"} xref: PMID:25915907 {source="Europe PMC"} xref: PMID:29756342 {source="Europe PMC"} xref: Reaxys:2049713 {source="Reaxys"} xref: Wikipedia:Ibuprofen is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic 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:35703 ! xenobiotic relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:132922 ! ibuprofen(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H18O2" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HEFNNWSXXWATRW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.28082" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.13068" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)Cc1ccc(cc1)C(C)C(O)=O" xsd:string [Term] id: CHEBI:58570 name: D-tyrosine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-tyrosine" RELATED [UniProt] xref: MetaCyc:D-TYROSINE is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:28479 ! D-tyrosine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OUYCCCASQSFEME-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "181.18850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "181.07389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O" xsd:string [Term] id: CHEBI:5864 name: ifosfamide namespace: chebi_ontology alt_id: CHEBI:219640 def: "The simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer." [] subset: 3_STAR synonym: "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide" RELATED [ChemIDplus] synonym: "ifosfamida" RELATED INN [ChemIDplus] synonym: "ifosfamide" RELATED INN [ChemIDplus] synonym: "ifosfamidum" RELATED INN [ChemIDplus] synonym: "Iphosphamide" RELATED [DrugBank] synonym: "Isofosfamide" RELATED [DrugBank] synonym: "Isophosphamide" RELATED [ChemIDplus] synonym: "Isophosphamide" RELATED [KEGG_COMPOUND] synonym: "isosfamide" RELATED [ChEBI] synonym: "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:611835 {source="Beilstein"} xref: CAS:3778-73-2 {source="ChemIDplus"} xref: CAS:3778-73-2 {source="KEGG COMPOUND"} xref: Drug_Central:1421 {source="DrugCentral"} xref: DrugBank:DB01181 xref: HMDB:HMDB0015312 xref: KEGG:C07047 xref: KEGG:D00343 xref: LINCS:LSM-5118 xref: PMID:11550152 {source="Europe PMC"} xref: PMID:11669554 {source="Europe PMC"} xref: Reaxys:5802893 {source="Reaxys"} xref: Wikipedia:Ifosfamide is_a: CHEBI:55369 ! ifosfamides relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35705 ! immunosuppressive 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 "C7H15Cl2N2O2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HOMGKSMUEGBAAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "261.08600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.02482" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCCNP1(=O)OCCCN1CCCl" xsd:string [Term] id: CHEBI:5870 name: imidacloprid namespace: chebi_ontology def: "An imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1." [] subset: 3_STAR synonym: "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus] synonym: "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine" RELATED [ChemIDplus] synonym: "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine" EXACT IUPAC_NAME [IUPAC] synonym: "IMD" RELATED [ChEBI] synonym: "Imidacloprid" EXACT [KEGG_COMPOUND] xref: Beilstein:5444268 {source="Beilstein"} xref: CAS:105827-78-9 {source="ChemIDplus"} xref: CAS:138261-41-3 {source="ChemIDplus"} xref: CAS:138261-41-3 {source="KEGG COMPOUND"} xref: KEGG:C11110 xref: Patent:EP192060 xref: Patent:US4742060 xref: Pesticides:imidacloprid {source="Alan Wood's Pesticides"} xref: PMID:11502148 {source="Europe PMC"} xref: PMID:11673842 {source="Europe PMC"} xref: PMID:11699773 {source="Europe PMC"} xref: PMID:11872245 {source="Europe PMC"} xref: PMID:12146171 {source="Europe PMC"} xref: PMID:12720336 {source="Europe PMC"} xref: PMID:14690387 {source="Europe PMC"} xref: PMID:14747770 {source="Europe PMC"} xref: PMID:15154510 {source="Europe PMC"} xref: PMID:15212911 {source="Europe PMC"} xref: PMID:15246549 {source="Europe PMC"} xref: PMID:15922528 {source="Europe PMC"} xref: PMID:16156564 {source="Europe PMC"} xref: PMID:16160767 {source="Europe PMC"} xref: PMID:16406588 {source="Europe PMC"} xref: PMID:16453147 {source="Europe PMC"} xref: PMID:16539142 {source="Europe PMC"} xref: PMID:16690142 {source="Europe PMC"} xref: PMID:16845714 {source="Europe PMC"} xref: PMID:18069649 {source="Europe PMC"} xref: PMID:18188485 {source="Europe PMC"} xref: PMID:18190949 {source="Europe PMC"} xref: PMID:18348816 {source="Europe PMC"} xref: PMID:18924117 {source="Europe PMC"} xref: PMID:18973940 {source="Europe PMC"} xref: PMID:18977458 {source="Europe PMC"} xref: PMID:19916392 {source="Europe PMC"} xref: PMID:19962320 {source="Europe PMC"} xref: PMID:22022787 {source="Europe PMC"} xref: PMID:22083888 {source="Europe PMC"} xref: PMID:22119037 {source="Europe PMC"} xref: PMID:22200056 {source="Europe PMC"} xref: PMID:22224401 {source="Europe PMC"} xref: PMID:22228315 {source="Europe PMC"} xref: PMID:22290795 {source="Europe PMC"} xref: PMID:22370410 {source="Europe PMC"} xref: PMID:22375594 {source="Europe PMC"} xref: PMID:22375595 {source="Europe PMC"} xref: PMID:22395200 {source="Europe PMC"} xref: PMID:22398690 {source="Europe PMC"} xref: PMID:22420257 {source="Europe PMC"} xref: PMID:22447470 {source="Europe PMC"} xref: PMID:22459587 {source="Europe PMC"} xref: PMID:22461500 {source="Europe PMC"} xref: PMID:24515672 {source="Europe PMC"} xref: PMID:25155403 {source="Europe PMC"} xref: PMID:25314907 {source="Europe PMC"} xref: PMID:25342464 {source="Europe PMC"} xref: PMID:25467410 {source="Europe PMC"} xref: PMID:25492586 {source="Europe PMC"} xref: PMID:25557105 {source="Europe PMC"} xref: PMID:25597673 {source="Europe PMC"} xref: PMID:25607931 {source="Europe PMC"} xref: PMID:25612154 {source="Europe PMC"} xref: PMID:25618634 {source="Europe PMC"} xref: PMID:25666568 {source="Europe PMC"} xref: PMID:25755197 {source="Europe PMC"} xref: PMID:25799432 {source="Europe PMC"} xref: PMID:25826181 {source="Europe PMC"} xref: PMID:25837412 {source="Europe PMC"} xref: PMID:25840341 {source="Europe PMC"} xref: PMID:34634905 {source="Europe PMC"} xref: Reaxys:5444268 {source="Reaxys"} xref: Wikipedia:Imidacloprid is_a: CHEBI:38261 ! imidazolidines is_a: CHEBI:39172 ! monochloropyridine relationship: has_functional_parent CHEBI:39174 ! 2-chloropyridine relationship: has_role CHEBI:25540 ! neonicotinoid insectide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50902 ! genotoxin 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 "C9H10ClN5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YWTYJOPNNQFBPC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.66100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.05230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1" xsd:string [Term] id: CHEBI:58717 name: S-substituted L-cysteine zwitterion namespace: chebi_ontology alt_id: CHEBI:74258 def: "The zwitterionic form of an S-substituted L-cysteine." [] subset: 3_STAR synonym: "an S-substituted L-cysteine" RELATED [UniProt] synonym: "S-substituted L-cysteine zwitterions" RELATED [ChEBI] xref: MetaCyc:S-Substituted-L-Cysteines {source="SUBMITTER"} xref: PMID:17012540 {source="SUBMITTER"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:47910 ! S-substituted L-cysteine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "120.151" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "120.01192" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H](CS[*])C([O-])=O" xsd:string [Term] id: CHEBI:58855 name: secondary aliphatic ammonium ion namespace: chebi_ontology def: "A secondary aliphatic amine protonated on nitrogen." [] subset: 3_STAR synonym: "a secondary aliphatic amine" RELATED [UniProt] is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:50981 ! secondary aliphatic amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4NR2" 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 "[*]C[NH2+][*]" xsd:string [Term] id: CHEBI:58945 name: organophosphate oxoanion namespace: chebi_ontology def: "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated." [] subset: 3_STAR synonym: "organophosphate oxoanions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:58950 name: very long-chain fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion with a chain length greater than C22." [] subset: 3_STAR synonym: "a very long-chain fatty acid" RELATED [UniProt] synonym: "very long-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:27283 ! very long-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:58951 name: short-chain fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion obtained by removal of a proton from the carboxy group of a short-chain fatty acid (chain length of less than C6)." [] subset: 3_STAR synonym: "a short-chain fatty acid" RELATED [UniProt] synonym: "short-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:26666 ! short-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:58953 name: saturated fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion in which there is no C-C unsaturation." [] subset: 3_STAR synonym: "saturated fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion [Term] id: CHEBI:58954 name: straight-chain saturated fatty acid anion namespace: chebi_ontology def: "Any saturated fatty acid anion lacking a carbon side-chain." [] subset: 3_STAR synonym: "straight-chain saturated fatty acid anions" RELATED [ChEBI] is_a: CHEBI:58953 ! saturated fatty acid anion relationship: is_conjugate_base_of CHEBI:39418 ! straight-chain saturated fatty acid [Term] id: CHEBI:58955 name: branched-chain fatty acid anion namespace: chebi_ontology def: "Any fatty acid anion with a carbon side-chain or isopropyl termination." [] subset: 3_STAR synonym: "branched-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:35819 ! branched-chain fatty acid [Term] id: CHEBI:58956 name: branched-chain saturated fatty acid anion namespace: chebi_ontology def: "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination." [] subset: 3_STAR synonym: "branched-chain saturated fatty acid anions" RELATED [ChEBI] is_a: CHEBI:58953 ! saturated fatty acid anion is_a: CHEBI:58955 ! branched-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:39417 ! branched-chain saturated fatty acid [Term] id: CHEBI:58958 name: organosulfate oxoanion namespace: chebi_ontology def: "An organic anion of general formula RS(=O)2O(-) where R is an organyl group." [] subset: 3_STAR synonym: "organosulfate oxoanions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:33482 ! sulfur oxoanion relationship: has_functional_parent CHEBI:16189 ! sulfate relationship: is_conjugate_base_of CHEBI:25704 ! organic sulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S(=O)(=O)O[*]" xsd:string [Term] id: CHEBI:589779 name: piperidinium namespace: chebi_ontology def: "The conjugate acid of piperidine; major species at pH 7.3." [] subset: 3_STAR synonym: "hexahydropyridinium" RELATED [ChEBI] synonym: "piperidine" RELATED [UniProt] synonym: "piperidinium" EXACT IUPAC_NAME [IUPAC] synonym: "piperidinium cation" RELATED [ChEBI] synonym: "piperidinium(1+)" RELATED [ChEBI] xref: Gmelin:239816 {source="Gmelin"} xref: MetaCyc:PIPERIDINE is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:18049 ! piperidine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NQRYJNQNLNOLGT-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "86.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.09643" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC[NH2+]1" xsd:string [Term] id: CHEBI:59001 name: 4-vinylcyclohexene dioxide namespace: chebi_ontology def: "The diepoxide of 4-vinylcyclohexene." [] subset: 3_STAR synonym: "1-Epoxyethyl-3,4-epoxycyclohexane" RELATED [ChemIDplus] synonym: "1-Ethyleneoxy-3,4-epoxycyclohexane" RELATED [ChemIDplus] synonym: "1-Vinyl-3-cyclohexene dioxide" RELATED [ChemIDplus] synonym: "3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus] synonym: "3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus] synonym: "3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC] synonym: "3-Oxiranyl-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus] synonym: "4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus] synonym: "4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" RELATED [ChemIDplus] synonym: "4-Vinyl-1,2-cyclohexene diepoxide" RELATED [ChemIDplus] synonym: "4-Vinyl-1-cyclohexene dioxide" RELATED [ChemIDplus] synonym: "4-Vinylcyclohexene diepoxide" RELATED [ChemIDplus] synonym: "Vinyl cyclohexene diepoxide" RELATED [ChemIDplus] synonym: "Vinyl cyclohexene dioxide" RELATED [ChemIDplus] xref: Beilstein:106071 {source="Beilstein"} xref: CAS:106-87-6 {source="KEGG COMPOUND"} xref: CAS:106-87-6 {source="ChemIDplus"} xref: KEGG:C19311 xref: PMID:3356477 {source="Europe PMC"} xref: PMID:7496092 {source="Europe PMC"} xref: Reaxys:106071 {source="Reaxys"} is_a: CHEBI:32955 ! epoxide 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 "C8H12O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OECTYKWYRCHAKR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.17970" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.08373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CC2OC2CC1C1CO1" xsd:string [Term] id: CHEBI:59050 name: dimethyl sulfate namespace: chebi_ontology alt_id: CHEBI:371544 def: "The dimethyl ester of sulfuric acid." [] subset: 3_STAR synonym: "Dimethoxysulfone" RELATED [NIST_Chemistry_WebBook] synonym: "Dimethyl monosulfate" RELATED [ChemIDplus] synonym: "dimethyl sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Dimethyl sulphate" RELATED [ChemIDplus] synonym: "DMS" RELATED [NIST_Chemistry_WebBook] synonym: "Sulfate dimethylique" RELATED [ChemIDplus] synonym: "Sulfato de dimetilo" RELATED [ChemIDplus] synonym: "Sulfuric acid dimethyl ester" RELATED [ChEMBL] synonym: "Sulfuric acid, dimethyl ester" RELATED [SUBMITTER] xref: Beilstein:635994 {source="Beilstein"} xref: CAS:77-78-1 {source="ChemIDplus"} xref: CAS:77-78-1 {source="KEGG COMPOUND"} xref: CAS:77-78-1 {source="NIST Chemistry WebBook"} xref: KEGG:C19177 xref: PMID:2299638 {source="ChEMBL"} is_a: CHEBI:29281 ! alkyl sulfate relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35705 ! immunosuppressive agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H6O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAYGXNSJCAHWJZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.13200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "125.99868" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COS(=O)(=O)OC" xsd:string [Term] id: CHEBI:59059 name: methyl isocyanate namespace: chebi_ontology def: "The isocyanate that is methane modified by a single isocyanato substituent." [] subset: 3_STAR synonym: "Iso-cyanatomethane" RELATED [ChemIDplus] synonym: "Isocyanate de methyle" RELATED [ChemIDplus] synonym: "isocyanatomethane" EXACT IUPAC_NAME [IUPAC] synonym: "isocyanatomethane" RELATED [ChEBI] synonym: "Methyl carbonimide" RELATED [ChemIDplus] synonym: "methyl isocyanate" EXACT [UniProt] synonym: "Methyl isocyanide" RELATED [ChemIDplus] synonym: "Methylcarbylamine" RELATED [ChemIDplus] synonym: "MIC" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:605318 {source="ChemIDplus"} xref: CAS:624-83-9 {source="ChemIDplus"} xref: CAS:624-83-9 {source="NIST Chemistry WebBook"} xref: DrugBank:DB04337 xref: Gmelin:100500 {source="Gmelin"} xref: PMID:16091349 {source="Europe PMC"} xref: PMID:19494520 {source="Europe PMC"} xref: PMID:24081639 {source="Europe PMC"} xref: PMID:3622432 {source="Europe PMC"} xref: PMID:6821040 {source="Europe PMC"} xref: Reaxys:605318 {source="Reaxys"} is_a: CHEBI:53212 ! isocyanates relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:68495 ! apoptosis inducer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H3NO/c1-3-2-4/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HAMGRBXTJNITHG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "57.05130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.02146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN=C=O" xsd:string [Term] id: CHEBI:59107 name: EC 3.4.24.* (metalloendopeptidase) inhibitor namespace: chebi_ontology alt_id: CHEBI:76786 def: "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of a metalloendopeptidase (EC 3.4.24.*)." [] subset: 3_STAR synonym: "EC 3.4.24.* (metalloendopeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.24.* inhibitor" RELATED [ChEBI] synonym: "EC 3.4.24.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of metalloendopeptidases" RELATED [ChEBI] synonym: "inhibitor of metalloendopeptidases (EC 3.4.24.*)" RELATED [ChEBI] synonym: "inhibitors of metalloendopeptidases" RELATED [ChEBI] synonym: "inhibitors of metalloendopeptidases (EC 3.4.24.*)" RELATED [ChEBI] synonym: "metalloendopeptidase (EC 3.4.24.*) inhibitor" RELATED [ChEBI] synonym: "metalloendopeptidase (EC 3.4.24.*) inhibitors" RELATED [ChEBI] synonym: "metalloendopeptidase inhibitors" RELATED [ChEBI] is_a: CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:59128 name: O-methylsalicylate namespace: chebi_ontology def: "Conjugate base of O-methylsalicylic acid." [] subset: 3_STAR synonym: "2-methoxybenzoate" RELATED [UniProt] synonym: "o-methoxybenzoic acid anion" RELATED [ChEBI] xref: Beilstein:3905613 {source="Beilstein"} xref: Gmelin:329974 {source="Gmelin"} xref: Reaxys:3905613 {source="Reaxys"} is_a: CHEBI:25236 ! methoxybenzoate relationship: is_conjugate_base_of CHEBI:421840 ! O-methylsalicylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ILUJQPXNXACGAN-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.13940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.04007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccccc1C([O-])=O" xsd:string [Term] id: CHEBI:59132 name: antigen namespace: chebi_ontology def: "Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC)." [] subset: 3_STAR synonym: "antigens" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:59139 name: gibberellin carboxylic acid anion namespace: chebi_ontology def: "A carboxylic acid anion arising from deprotonation of one or more carboxy groups of any gibberellin." [] subset: 3_STAR synonym: "gibberellin monocarboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:24250 ! gibberellin [Term] id: CHEBI:59163 name: biomarker namespace: chebi_ontology def: "A substance used as an indicator of a biological state." [] subset: 3_STAR synonym: "biological marker" RELATED [ChEBI] is_a: CHEBI:47867 ! indicator [Term] id: CHEBI:59174 name: hapten namespace: chebi_ontology def: "Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals." [] subset: 3_STAR synonym: "haptens" RELATED [ChEBI] xref: PMID:17875790 {source="Europe PMC"} xref: PMID:17986299 {source="Europe PMC"} xref: PMID:19101624 {source="Europe PMC"} xref: PMID:291959 {source="Europe PMC"} xref: PMID:3782019 {source="Europe PMC"} is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:59202 name: straight-chain fatty acid namespace: chebi_ontology def: "Any fatty acid whose skeletal carbon atoms form an unbranched open chain." [] subset: 3_STAR synonym: "straight-chain fatty acids" RELATED [ChEBI] is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:59203 ! straight-chain fatty acid anion [Term] id: CHEBI:59203 name: straight-chain fatty acid anion namespace: chebi_ontology def: "A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid." [] subset: 3_STAR synonym: "straight-chain FA anion" RELATED [ChEBI] synonym: "straight-chain FA anions" RELATED [ChEBI] synonym: "straight-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:59202 ! straight-chain fatty acid [Term] id: CHEBI:59238 name: cyclic fatty acid namespace: chebi_ontology def: "Any fatty acid containing anywhere in its structure a ring of atoms." [] subset: 3_STAR synonym: "acides gras cycliques" RELATED [ChEBI] synonym: "acidos grasos ciclicos" RELATED [ChEBI] synonym: "cyclic fatty acids" RELATED [ChEBI] synonym: "zyklische Fettsaeuren" RELATED [ChEBI] xref: PMID:17113094 {source="Europe PMC"} xref: PMID:9300789 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:5924 name: EC 3.4.21.* (serine endopeptidase) inhibitor namespace: chebi_ontology def: "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that inhibits the activity of a serine endopeptidase (EC 3.4.21.*)." [] subset: 3_STAR synonym: "EC 3.4.21.* (serine endopeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.21.* inhibitor" RELATED [ChEBI] synonym: "EC 3.4.21.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of serine endopeptidase (EC 3.4.21.*)" RELATED [ChEBI] synonym: "inhibitor of serine endopeptidase (EC 3.4.21.*)s" RELATED [ChEBI] synonym: "serine endopeptidase inhibitor" RELATED [ChEBI] synonym: "serine endopeptidase inhibitors" RELATED [ChEBI] is_a: CHEBI:60258 ! EC 3.4.* (hydrolases acting on peptide bond) inhibitor [Term] id: CHEBI:59282 name: kappa-opioid receptor agonist namespace: chebi_ontology def: "A compound that exhibits agonist activity at the kappa-opioid receptor." [] subset: 3_STAR synonym: "kappa-opioid agonist" RELATED [ChEBI] synonym: "kappa-opioid receptor agonists" RELATED [ChEBI] is_a: CHEBI:60603 ! kappa-opioid agent is_a: CHEBI:60606 ! opioid receptor agonist [Term] id: CHEBI:59326 name: prostaglandin carboxylic acid anion namespace: chebi_ontology def: "A prostanoid anion obtained by deprotonation of the carboxy group of any prostaglandin." [] subset: 3_STAR synonym: "prostaglandin carboxylic acid anions" RELATED [ChEBI] is_a: CHEBI:62943 ! prostanoid anion relationship: is_conjugate_base_of CHEBI:26333 ! prostaglandin [Term] id: CHEBI:59331 name: mephedrone namespace: chebi_ontology def: "An aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes." [] subset: 3_STAR synonym: "2-(methylamino)-1-(4-methylphenyl)propan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "4-methylephedrone" RELATED [ChEBI] synonym: "4-methylmethcathinone" RELATED [ChEBI] synonym: "4-MMC" RELATED [ChEBI] xref: Beilstein:2717770 {source="Beilstein"} xref: CAS:1189805-46-6 {source="ChemIDplus"} xref: HMDB:HMDB0041923 xref: Patent:US2012094316 xref: PMID:23949206 {source="Europe PMC"} xref: PMID:24446273 {source="Europe PMC"} xref: PMID:24456744 {source="Europe PMC"} xref: Reaxys:2717770 {source="Reaxys"} xref: Wikipedia:Mephedrone is_a: CHEBI:35338 ! amphetamines is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:76224 ! aromatic ketone relationship: has_functional_parent CHEBI:425902 ! propiophenone 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 "C11H15NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YELGFTGWJGBAQU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "177.24290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "177.11536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(C)C(=O)c1ccc(C)cc1" xsd:string [Term] id: CHEBI:59338 name: methylammonium namespace: chebi_ontology alt_id: CHEBI:57913 def: "The conjugate acid of methylamine; major species at pH 7.3." [] subset: 3_STAR synonym: "methanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "methanaminium cation" RELATED [ChEBI] synonym: "methylamine" RELATED [UniProt] synonym: "methylaminium cation" RELATED [ChEBI] xref: Gmelin:130100 {source="Gmelin"} xref: MetaCyc:METHYLAMINE is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16830 ! methylamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH6N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N/c1-2/h2H2,1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAVYZALUXZFZLV-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.04948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH3+]" xsd:string [Term] id: CHEBI:59414 name: muramyl dipeptide namespace: chebi_ontology alt_id: CHEBI:378548 def: "A glycopeptide that is N-propionyl-L-alanyl-D-alpha-glutamine in which the pro-R hydrogen of the propionyl group has been replaced by the oxygen at position 3 of 2-acetamido-2-deoxy-beta-D-glucopyranose. A peptidoglycan constituent of both Gram-positive and Gram-negative bacteria." [] subset: 3_STAR synonym: "Acetylmuramyl-alanyl-isoglutamine" RELATED [ChemIDplus] synonym: "Acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [SUBMITTER] synonym: "MDP" RELATED [SUBMITTER] synonym: "MurNAc-L-Ala-gamma-D-Glu" RELATED [ChEBI] synonym: "N-acetylmuramyl-L-alanyl-D-isoglutamine" RELATED [ChEBI] synonym: "N2-(N-(N-Acetylmuramoyl)-L-alanyl)-D-alpha-glutamine" RELATED [ChemIDplus] xref: Beilstein:5323915 {source="Beilstein"} xref: CAS:53678-77-6 {source="ChemIDplus"} xref: Patent:DE2450355 xref: Patent:US4235771 is_a: CHEBI:24396 ! glycopeptide relationship: has_role CHEBI:50847 ! immunological adjuvant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H32N4O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BSOQXXWZTUDTEL-ZUYCGGNHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "492.47760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "492.20676" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O" xsd:string [Term] id: CHEBI:59499 name: EC 3.4.13.* (dipeptidase) inhibitor namespace: chebi_ontology def: "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that inhibits the action of a dipeptidase (EC 3.4.13.*)." [] subset: 3_STAR synonym: "dipeptidase inhibitor" RELATED [ChEBI] synonym: "dipeptidase inhibitors" RELATED [ChEBI] synonym: "EC 3.4.13.* (dipeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.13.* inhibitor" RELATED [ChEBI] synonym: "EC 3.4.13.* inhibitors" RELATED [ChEBI] is_a: CHEBI:60258 ! EC 3.4.* (hydrolases acting on peptide bond) inhibitor [Term] id: CHEBI:59512 name: cilastatin(1-) namespace: chebi_ontology def: "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin." [] subset: 3_STAR synonym: "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate" RELATED [IUPAC] synonym: "cilastatin anion" RELATED [ChEBI] xref: Beilstein:8168990 {source="Beilstein"} is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: is_conjugate_base_of CHEBI:3697 ! cilastatin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H25N2O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DHSUYTOATWAVLW-WFVMDLQDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "357.44500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "357.14897" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O" xsd:string [Term] id: CHEBI:59517 name: DNA synthesis inhibitor namespace: chebi_ontology def: "Any substance that inhibits the synthesis of DNA." [] subset: 3_STAR synonym: "DNA synthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:59527 name: naproxen(1-) namespace: chebi_ontology def: "The anion formed from naproxen by loss of a proton from the carboxy group." [] subset: 3_STAR synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "naproxen" RELATED [ChEBI] xref: Beilstein:4461309 {source="Beilstein"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:7476 ! naproxen property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H13O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CMWTZPSULFXXJA-VIFPVBQESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "229.25120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "229.08702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O" xsd:string [Term] id: CHEBI:59544 name: phosphoantigen namespace: chebi_ontology def: "Any antigen that is a phosphorylated microbial metabolite which activates an immune response in humans." [] subset: 3_STAR synonym: "phosphoantigens" RELATED [ChEBI] is_a: CHEBI:59132 ! antigen [Term] id: CHEBI:59549 name: essential fatty acid namespace: chebi_ontology def: "Any member of the sub-set of polyunsaturated fatty acid for which there is an absolute dietary requirement." [] subset: 3_STAR synonym: "acides gras indispensables" RELATED [ChEBI] synonym: "acidos grasos esenciales" RELATED [ChEBI] synonym: "EFA" RELATED [ChEBI] synonym: "EFAs" RELATED [ChEBI] synonym: "EFS" RELATED [ChEBI] synonym: "essential fatty acids" RELATED [ChEBI] synonym: "essentielle Fettsaeuren" RELATED [ChEBI] xref: PMID:1745654 {source="Europe PMC"} xref: PMID:19034351 {source="Europe PMC"} xref: PMID:7609665 {source="Europe PMC"} is_a: CHEBI:26208 ! polyunsaturated fatty acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:59554 name: medium-chain fatty acid namespace: chebi_ontology def: "Any fatty acid with a chain length of between C6 and C12." [] subset: 3_STAR synonym: "MCFA" RELATED [ChEBI] synonym: "MCFAs" RELATED [ChEBI] synonym: "medium-chain fatty acids" RELATED [ChEBI] is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:59558 ! medium-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 "45.01740" 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:59558 name: medium-chain fatty acid anion namespace: chebi_ontology def: "A fatty acid anion resulting from the deprotonation of the carboxylic acid moiety of a medium-chain fatty acid." [] subset: 3_STAR synonym: "a medium chain fatty acid" RELATED [UniProt] synonym: "MCFA anion" RELATED [ChEBI] synonym: "MCFA anions" RELATED [ChEBI] synonym: "medium-chain FA anion" RELATED [ChEBI] synonym: "medium-chain FA anions" RELATED [ChEBI] synonym: "medium-chain fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:59554 ! medium-chain fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.98983" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:59561 name: diamino acid anion namespace: chebi_ontology def: "An organic anion that is the conjugate base of diamino acid." [] subset: 3_STAR synonym: "diamino acid anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:35987 ! diamino acid [Term] id: CHEBI:5959 name: irbesartan namespace: chebi_ontology def: "A biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension." [] subset: 3_STAR synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one" RELATED [IUPAC] synonym: "Avapro" RELATED BRAND_NAME [KEGG_DRUG] synonym: "BMS 186295" RELATED [ChemIDplus] synonym: "Irbesartan" EXACT [KEGG_COMPOUND] synonym: "irbesartan" RELATED INN [ChemIDplus] xref: Beilstein:6620400 {source="Beilstein"} xref: CAS:138402-11-6 {source="ChemIDplus"} xref: CAS:138402-11-6 {source="KEGG COMPOUND"} xref: Drug_Central:1481 {source="DrugCentral"} xref: DrugBank:DB01029 xref: KEGG:C07469 xref: KEGG:D00523 xref: LINCS:LSM-3338 xref: Patent:US5270317 xref: Patent:WO9114679 xref: PMID:15101793 {source="Europe PMC"} xref: PMID:15210574 {source="Europe PMC"} xref: PMID:15526904 {source="Europe PMC"} xref: Reaxys:6620400 {source="Reaxys"} xref: Wikipedia:Irbesartan is_a: CHEBI:35624 ! azaspiro compound is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:61016 ! angiotensin receptor antagonist 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 "C25H28N6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YOSHYTLCDANDAN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "428.52966" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "428.23246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" xsd:string [Term] id: CHEBI:59607 name: quaternium-15 namespace: chebi_ontology def: "A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent." [] subset: 3_STAR synonym: "1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride" RELATED [ChemIDplus] synonym: "1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride" RELATED [ChemIDplus] synonym: "1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decanium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CTAC" RELATED [ChEBI] synonym: "Hexamethylenetetramine chloroallyl chloride" RELATED [ChemIDplus] synonym: "Methenamine 3-chloroallylochloride" RELATED [ChemIDplus] synonym: "N-(3-Chloroallyl)hexaminium chloride" RELATED [ChemIDplus] synonym: "quaternium 15" RELATED [ChEBI] xref: Beilstein:9300843 {source="Beilstein"} xref: CAS:4080-31-3 {source="ChemIDplus"} xref: PMID:15462465 {source="Europe PMC"} xref: PMID:20433443 {source="Europe PMC"} xref: PMID:20448270 {source="Europe PMC"} xref: PMID:21616561 {source="Europe PMC"} xref: PMID:22653068 {source="Europe PMC"} xref: PMID:26821003 {source="Europe PMC"} is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36683 ! organochlorine compound relationship: has_functional_parent CHEBI:6824 ! hexamethylenetetramine relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:59174 ! hapten property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H16Cl2N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKHVLWKBNNSRRR-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "251.15600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "250.07520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2" xsd:string [Term] id: CHEBI:5962 name: irgarol 1051 namespace: chebi_ontology def: "A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6." [] subset: 3_STAR synonym: "Cybutryne" RELATED [ChemIDplus] synonym: "Irgarol 1051" RELATED BRAND_NAME [ChEBI] synonym: "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:792218 {source="Beilstein"} xref: CAS:28159-98-0 {source="ChemIDplus"} xref: KEGG:C10927 xref: PMID:17136316 {source="Europe PMC"} xref: PMID:22789406 {source="Europe PMC"} xref: PMID:23722069 {source="Europe PMC"} xref: PPDB:2747 xref: Reaxys:792218 {source="Reaxys"} is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:38170 ! diamino-1,3,5-triazine is_a: CHEBI:51454 ! cyclopropanes relationship: has_functional_parent CHEBI:38071 ! 1,3,5-triazine-2,4-diamine relationship: has_parent_hydride CHEBI:30259 ! 1,3,5-triazine relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:51076 ! antifouling biocide 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 "C11H19N5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HDHLIWCXDDZUFH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "253.36826" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "253.13612" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1" xsd:string [Term] id: CHEBI:59640 name: N-acetylglucosamine namespace: chebi_ontology def: "An N-acylglucosamine where the N-acyl group is specified as acetyl." [] subset: 3_STAR synonym: "N-acetylglucosamines" RELATED [ChEBI] xref: PMID:18499511 {source="Europe PMC"} is_a: CHEBI:21638 ! N-acylglucosamine relationship: has_role CHEBI:78366 ! EC 2.7.1.1 (hexokinase) inhibitor [Term] id: CHEBI:59643 name: thia fatty acid namespace: chebi_ontology def: "Any fatty acid having at least one of the chain methylene groups replaced by sulfur. Members of this group are believed to have important pharmacological (antioxidant and antiatherosclerosis) properties." [] subset: 3_STAR synonym: "sulfur-containing fatty acid" RELATED [ChEBI] synonym: "sulfur-containing fatty acids" RELATED [ChEBI] synonym: "thia fatty acids" RELATED [ChEBI] xref: PMID:15825830 {source="Europe PMC"} xref: PMID:15949791 {source="Europe PMC"} xref: PMID:9030189 {source="Europe PMC"} is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:59848 ! thia fatty acid anion [Term] id: CHEBI:59644 name: oxo fatty acid namespace: chebi_ontology def: "Any fatty acid containing at least one aldehydic or ketonic group in addition to the carboxylic acid group." [] subset: 3_STAR synonym: "oxo fatty acids" RELATED [ChEBI] xref: PMID:6434570 {source="Europe PMC"} xref: PMID:8454196 {source="Europe PMC"} xref: PMID:8638935 {source="Europe PMC"} is_a: CHEBI:25754 ! oxo carboxylic acid is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:59836 ! oxo fatty acid anion [Term] id: CHEBI:59659 name: pyrenes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:59683 name: antipruritic drug namespace: chebi_ontology def: "A drug, usually applied topically, that relieves pruritus (itching)." [] subset: 3_STAR synonym: "anti-itching drug" RELATED [ChEBI] synonym: "anti-itching drugs" RELATED [ChEBI] synonym: "antipruritic agent" RELATED [ChEBI] synonym: "antipruritic agents" RELATED [ChEBI] synonym: "antipruritic drugs" RELATED [ChEBI] is_a: CHEBI:50177 ! dermatologic drug [Term] id: CHEBI:59698 name: phosphoric acids namespace: chebi_ontology def: "Compounds containing one or more phosphoric acid units." [] subset: 3_STAR is_a: CHEBI:33457 ! phosphorus oxoacid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:59720 name: HPETE anion namespace: chebi_ontology def: "An anion arising from deprotonation of the carboxylic acid function of any mono-hydroperoxy (e)icosatetraenoic acid (HPETE)" [] subset: 3_STAR synonym: "a hydroperoxyeicosatetraenoate" RELATED [UniProt] synonym: "HPETE anions" RELATED [ChEBI] synonym: "hydroperoxyeicosatetraenoate" RELATED [ChEBI] synonym: "hydroperoxyeicosatetraenoates" RELATED [ChEBI] is_a: CHEBI:134019 ! hydroperoxy polyunsaturated fatty acid anion is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:62937 ! icosanoid anion relationship: is_conjugate_base_of CHEBI:24644 ! HPETE 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/mass "335.45830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "335.22223" xsd:string [Term] id: CHEBI:59724 name: ribonucleoside triphosphate oxoanion namespace: chebi_ontology def: "An organophosphate anion resulting from deprotonation of at least one of the acidic hydroxy groups from the triphosphate moiety of a nucleoside triphosphate." [] subset: 3_STAR synonym: "ribonucleoside triphosphate anion" RELATED [ChEBI] synonym: "ribonucleoside triphosphate anions" RELATED [ChEBI] synonym: "ribonucleoside triphosphate oxoanions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion [Term] id: CHEBI:59731 name: amidotrizoic acid anion namespace: chebi_ontology def: "The anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid." [] subset: 3_STAR synonym: "2,4,6-triiodo-3,5-diacetamidobenzoate" RELATED [ChEBI] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid anion" RELATED [ChEBI] synonym: "2,4,6-triiodo-3,5-diacetamidobenzoic acid(1-)" RELATED [ChEBI] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid anion" RELATED [ChEBI] synonym: "3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid(1-)" RELATED [ChEBI] synonym: "amidotrizoate" RELATED [ChEBI] synonym: "amidotrizoic acid(1-)" RELATED [ChEBI] xref: Beilstein:4005652 {source="Beilstein"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:48425 ! topical anaesthetic relationship: is_conjugate_base_of CHEBI:53691 ! amidotrizoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H8I3N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVPYQUNUQOZFHG-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "612.90560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "612.76237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I" xsd:string [Term] id: CHEBI:59739 name: electrophilic reagent is_a: CHEBI:33893 ! reagent is_a: CHEBI:39143 ! Lewis acid [Term] id: CHEBI:59740 name: nucleophilic reagent namespace: chebi_ontology def: "A reagent that forms a bond to its reaction partner (the electrophile) by donating both bonding electrons." [] subset: 3_STAR synonym: "nucleophile" RELATED [ChEBI] synonym: "nucleophiles" RELATED [ChEBI] synonym: "nucleophilic reagents" RELATED [ChEBI] is_a: CHEBI:33893 ! reagent is_a: CHEBI:39144 ! Lewis base [Term] id: CHEBI:59745 name: chromatographic reagent namespace: chebi_ontology def: "A reagent used to improve selectivity in chromatographic analyses or separations, e.g. by formation of a derivative or by modification of the mobile phase." [] subset: 3_STAR synonym: "derivatising reagents" RELATED [ChEBI] synonym: "derivatizing reagent" RELATED [ChEBI] synonym: "derivatizing reagents" RELATED [ChEBI] is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:59768 name: aliphatic aldehyde namespace: chebi_ontology def: "An aldehyde derived from an aliphatic compound" [] subset: 3_STAR synonym: "aliphatic aldehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:59769 name: acetal namespace: chebi_ontology def: "An organooxygen compound having the structure RR'C(OR'')(OR''') (R'', R''' =/= H). Mixed acetals have R'' and R''' groups which differ." [] subset: 3_STAR synonym: "acetals" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:59770 name: cyclic acetal namespace: chebi_ontology def: "An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring." [] subset: 3_STAR synonym: "cyclic acetals" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:59769 ! acetal [Term] id: CHEBI:59772 name: hemiketal namespace: chebi_ontology def: "A hemiacetal having the structure RR(1)C(OH)OR(2) (R, R(1), R(2) =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group." [] subset: 3_STAR synonym: "hemiketals" RELATED [ChEBI] is_a: CHEBI:5653 ! hemiacetal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO2R3" 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:59777 name: ketal namespace: chebi_ontology def: "An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals." [] subset: 3_STAR synonym: "ketals" RELATED [ChEBI] is_a: CHEBI:59769 ! acetal [Term] id: CHEBI:59779 name: cyclic ketal namespace: chebi_ontology def: "A ketal in the molecule of which the ketal carbon and one or both oxygen atoms thereon are members of a ring." [] subset: 3_STAR synonym: "cyclic ketals" RELATED [ChEBI] is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:59777 ! ketal [Term] id: CHEBI:59780 name: cyclic hemiketal namespace: chebi_ontology def: "A hemiacetal having the structure R2C(OH)OR (R =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. The term 'cyclic hemiketals', once abandoned by IUPAC, has been reinstated as a subclass of hemiacetals." [] subset: 3_STAR synonym: "cyclic hemiketals" RELATED [ChEBI] is_a: CHEBI:38131 ! lactol is_a: CHEBI:59772 ! hemiketal [Term] id: CHEBI:59792 name: thioacetal namespace: chebi_ontology def: "The sulfur analogue of 'acetal'. The term includes monothioacetals having the structure R2C(OR')(SR') (subclass monothioketals, R =/= H); and dithioacetals having the structure R2C(SR')2 (subclass dithioketals, R =/= H, R' =/= H)." [] subset: 3_STAR synonym: "thioacetals" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:59793 name: monothioacetal namespace: chebi_ontology def: "A thioacetal having the structure R2C(OR')(SR'). The term includes monothioketals, R =/= H, as a subclass." [] subset: 3_STAR synonym: "monothioacetals" RELATED [ChEBI] synonym: "thioacetal" RELATED [ChEBI] is_a: CHEBI:59792 ! thioacetal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "COSR4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.07500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.96699" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OC([*])([*])S[*]" xsd:string [Term] id: CHEBI:59794 name: dithioacetal namespace: chebi_ontology def: "A thioacetal having the structure R2C(SR')2. The term includes dithioketals (R =/= H, R' =/= H) as a subclass." [] subset: 3_STAR synonym: "dithioacetals" RELATED [ChEBI] is_a: CHEBI:59792 ! thioacetal property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CS2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "76.14100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.94414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]SC([*])([*])S[*]" xsd:string [Term] id: CHEBI:59800 name: dithioketal namespace: chebi_ontology def: "A dithioacetal of formula R2C(SR')2, R =/= H, R' =/= H." [] subset: 3_STAR synonym: "dithioketals" RELATED [ChEBI] is_a: CHEBI:59794 ! dithioacetal [Term] id: CHEBI:59806 name: (S)-nicotinium(1+) namespace: chebi_ontology def: "The conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-nicotine" RELATED [UniProt] synonym: "(S)-nicotinium cation" RELATED [ChEBI] xref: Gmelin:329042 "Gmelin" xref: Gmelin:329042 {source="Gmelin"} xref: MetaCyc:NICOTINE is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:17688 ! (S)-nicotine relationship: is_enantiomer_of CHEBI:79008 ! (R)-nicotinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N2" 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/p+1/t10-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SNICXCGAKADSCV-JTQLQIEISA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "163.23900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.12297" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH+]1CCC[C@H]1c1cccnc1" xsd:string [Term] id: CHEBI:59809 name: docetaxel trihydrate namespace: chebi_ontology def: "The trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer." [] subset: 3_STAR synonym: "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)" EXACT IUPAC_NAME [IUPAC] synonym: "docetaxel" RELATED INN [ChemIDplus] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate" RELATED [ChEBI] synonym: "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate" RELATED [ChEBI] xref: Beilstein:10054412 {source="Beilstein"} xref: CAS:148408-66-6 {source="KEGG DRUG"} xref: CAS:148408-66-6 {source="ChemIDplus"} xref: DrugBank:DB01248 xref: KEGG:D02165 xref: Patent:EP253738 xref: Patent:US4814470 is_a: CHEBI:2468 ! secondary alpha-hydroxy ketone is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:4672 ! docetaxel anhydrous relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H59NO17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XCDIRYDKECHIPE-QHEQPUDQSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "861.92510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "861.37830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1" xsd:string [Term] id: CHEBI:59814 name: L-alpha-amino acid anion namespace: chebi_ontology def: "Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] subset: 3_STAR synonym: "L-alpha-amino carboxylate" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:15705 ! L-alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.01638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H](C(=O)[O-])(N)*" xsd:string [Term] id: CHEBI:59826 name: progestin namespace: chebi_ontology def: "A synthetic progestogen." [] subset: 3_STAR synonym: "progestins" RELATED [ChEBI] xref: Wikipedia:Progestin is_a: CHEBI:50745 ! progestogen [Term] id: CHEBI:59835 name: hydroxy fatty acid anion namespace: chebi_ontology def: "The conjugate base of any hydroxy fatty acid, formed by deprotonation of the carboxylic acid moiety." [] subset: 3_STAR synonym: "hydroxy fatty acid anions" RELATED [ChEBI] synonym: "OH-FA anion" RELATED [ChEBI] synonym: "OH-FA-anions" RELATED [ChEBI] synonym: "OH-fatty acid anion" RELATED [ChEBI] synonym: "OH-fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:24654 ! hydroxy fatty acid [Term] id: CHEBI:59836 name: oxo fatty acid anion namespace: chebi_ontology def: "A fatty acid anion carrying one or more oxo substituents" [] subset: 3_STAR synonym: "oxo fatty acid anions" RELATED [ChEBI] synonym: "oxo-FA anion" RELATED [ChEBI] synonym: "oxo-FA anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion is_a: CHEBI:35903 ! oxo carboxylic acid anion relationship: is_conjugate_base_of CHEBI:59644 ! oxo fatty acid [Term] id: CHEBI:59848 name: thia fatty acid anion namespace: chebi_ontology def: "The conjugate base of any thia fatty acid, formed by deprotonation of the carboxylic acid moiety." [] subset: 3_STAR synonym: "thia fatty acid anions" RELATED [ChEBI] synonym: "thia-FA anion" RELATED [ChEBI] synonym: "thia-FA anions" RELATED [ChEBI] synonym: "thia-fatty acid anion" RELATED [ChEBI] synonym: "thia-fatty acid anions" RELATED [ChEBI] xref: PMID:9030189 {source="Europe PMC"} is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:59643 ! thia fatty acid [Term] id: CHEBI:59851 name: benzyl halide namespace: chebi_ontology def: "Any compound containing a (halomethyl)benzene skeleton." [] subset: 3_STAR synonym: "benzyl halides" RELATED [ChEBI] is_a: CHEBI:17792 ! organohalogen compound [Term] id: CHEBI:59852 name: benzyl chlorides namespace: chebi_ontology def: "Any benzyl halide containing a (chloromethyl)benzene skeleton." [] subset: 3_STAR synonym: "benzylic chloride" RELATED [ChEBI] synonym: "benzylic chlorides" RELATED [ChEBI] is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:59851 ! benzyl halide [Term] id: CHEBI:59869 name: L-alpha-amino acid zwitterion namespace: chebi_ontology def: "Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group." [] subset: 3_STAR synonym: "an L-alpha-amino acid" RELATED [UniProt] synonym: "L-alpha-amino acid zwitterions" RELATED [ChEBI] is_a: CHEBI:78608 ! alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:15705 ! L-alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@@H]([*])C([O-])=O" xsd:string [Term] id: CHEBI:59871 name: D-alpha-amino acid zwitterion namespace: chebi_ontology def: "Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group." [] subset: 3_STAR synonym: "a D-alpha-amino acid" RELATED [UniProt] synonym: "D-alpha-amino acid zwitterions" RELATED [ChEBI] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16733 ! D-alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H]([*])C([O-])=O" xsd:string [Term] id: CHEBI:59874 name: N-acyl-L-alpha-amino acid anion namespace: chebi_ontology def: "A carboxylic acid anion that is the conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] subset: 3_STAR synonym: "an N-acyl-L-amino acid" RELATED [UniProt] synonym: "N-acyl-L-alpha-amino acid(1-)" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: has_functional_parent CHEBI:59814 ! L-alpha-amino acid anion relationship: is_conjugate_base_of CHEBI:48927 ! N-acyl-L-alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2NO3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.05290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.00347" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@H]([*])NC([*])=O" xsd:string [Term] id: CHEBI:59876 name: N-acyl-D-alpha-amino acid anion namespace: chebi_ontology def: "The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group." [] subset: 3_STAR synonym: "an N-acyl-D-amino acid" RELATED [UniProt] synonym: "N-acyl-D-alpha-amino acid(1-)" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:15778 ! N-acyl-D-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2NO3R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.05290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.00347" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)[C@@H]([*])NC([*])=O" xsd:string [Term] id: CHEBI:59888 name: gamma-aminobutyric acid zwitterion namespace: chebi_ontology def: "Zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group." [] subset: 3_STAR synonym: "4-aminobutanoate" RELATED [UniProt] synonym: "4-ammoniobutanoate" RELATED [ChEBI] synonym: "4-azaniumylbutanoate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1041559 {source="Gmelin"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16865 ! gamma-aminobutyric acid 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 "[NH3+]CCCC([O-])=O" xsd:string [Term] id: CHEBI:59897 name: EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor namespace: chebi_ontology def: "A DNA polymerase inhibitor that interferes with the activity of reverse transcriptase, EC 2.7.7.49, a viral DNA polymerase enzyme that retroviruses need in order to reproduce." [] subset: 3_STAR synonym: "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitor" RELATED [ChEBI] synonym: "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitors" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase (RNA-directed) inhibitor" RELATED [ChEBI] synonym: "DNA nucleotidyltransferase (RNA-directed) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.49 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.7.49 inhibitors" RELATED [ChEBI] synonym: "reverse transcriptase inhibitor" RELATED [ChEBI] synonym: "reverse transcriptase inhibitors" RELATED [ChEBI] synonym: "revertase inhibitor" RELATED [ChEBI] synonym: "revertase inhibitors" RELATED [ChEBI] synonym: "RNA revertase inhibitor" RELATED [ChEBI] synonym: "RNA revertase inhibitors" RELATED [ChEBI] synonym: "RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "RNA-dependent DNA polymerase inhibitor" RELATED [ChEBI] synonym: "RNA-dependent DNA polymerase inhibitors" RELATED [ChEBI] synonym: "RNA-directed DNA polymerase (EC 2.7.7.49) inhibitor" RELATED [ChEBI] synonym: "RNA-directed DNA polymerase (EC 2.7.7.49) inhibitors" RELATED [ChEBI] synonym: "RNA-directed DNA polymerase inhibitor" RELATED [ChEBI] synonym: "RNA-directed DNA polymerase inhibitors" RELATED [ChEBI] synonym: "RNA-instructed DNA polymerase inhibitor" RELATED [ChEBI] synonym: "RNA-instructed DNA polymerase inhibitors" RELATED [ChEBI] synonym: "RT inhibitor" RELATED [ChEBI] synonym: "RT inhibitors" RELATED [ChEBI] synonym: "telomerase inhibitor" RELATED [ChEBI] synonym: "telomerase inhibitors" RELATED [ChEBI] xref: Wikipedia:Reverse-transcriptase_inhibitor is_a: CHEBI:22587 ! antiviral agent is_a: CHEBI:38234 ! DNA polymerase inhibitor [Term] id: CHEBI:59905 name: dopaminium(1+) namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3." [] subset: 3_STAR synonym: "2-(3,4-dihydroxyphenyl)ethan-1-aminium" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)ethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "dopamine" RELATED [UniProt] synonym: "dopaminium cation" RELATED [ChEBI] xref: Gmelin:328863 {source="Gmelin"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:18243 ! dopamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VYFYYTLLBUKUHU-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "154.18640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.08626" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCc1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:59997 name: EC 1.14.18.1 (tyrosinase) inhibitor namespace: chebi_ontology def: "Any EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosinase (monophenol monooxygenase), EC 1.14.18.1, an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals." [] subset: 3_STAR synonym: "cresolase inhibitor" RELATED [ChEBI] synonym: "cresolase inhibitors" RELATED [ChEBI] synonym: "EC 1.14.18.1 (tyrosinase) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.18.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.14.18.1 inhibitors" RELATED [ChEBI] synonym: "L-tyrosine,L-dopa:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "L-tyrosine,L-dopa:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "monophenol dihydroxyphenylalanine:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "monophenol dihydroxyphenylalanine:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "monophenol monooxidase inhibitor" RELATED [ChEBI] synonym: "monophenol monooxidase inhibitors" RELATED [ChEBI] synonym: "monophenol monooxygenase inhibitor" RELATED [ChEBI] synonym: "monophenol monooxygenase inhibitors" RELATED [ChEBI] synonym: "monophenol oxidase inhibitor" RELATED [ChEBI] synonym: "monophenol oxidase inhibitors" RELATED [ChEBI] synonym: "monophenol, dihydroxy-L-phenylalanine oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "monophenol, dihydroxy-L-phenylalanine oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "monophenolase inhibitor" RELATED [ChEBI] synonym: "monophenolase inhibitors" RELATED [ChEBI] synonym: "NN-acetyl-6-hydroxytryptophan oxidase inhibitor" RELATED [ChEBI] synonym: "NN-acetyl-6-hydroxytryptophan oxidase inhibitors" RELATED [ChEBI] synonym: "O-diphenol:O2 oxidoreductase inhibitor" RELATED [ChEBI] synonym: "O-diphenol:O2 oxidoreductase inhibitors" RELATED [ChEBI] synonym: "phenol oxidase inhibitor" RELATED [ChEBI] synonym: "phenol oxidase inhibitors" RELATED [ChEBI] synonym: "phenolase inhibitor" RELATED [ChEBI] synonym: "phenolase inhibitors" RELATED [ChEBI] synonym: "tyrosinase (EC 1.14.18.1) inhibitor" RELATED [ChEBI] synonym: "tyrosinase (EC 1.14.18.1) inhibitors" RELATED [ChEBI] synonym: "tyrosinase inhibitor" RELATED [ChEBI] synonym: "tyrosinase inhibitors" RELATED [ChEBI] synonym: "tyrosine-dopa oxidase inhibitor" RELATED [ChEBI] synonym: "tyrosine-dopa oxidase inhibitors" RELATED [ChEBI] is_a: CHEBI:76845 ! EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor [Term] id: CHEBI:59999 name: chemical substance namespace: chebi_ontology def: "A chemical substance is a portion of matter of constant composition, composed of molecular entities of the same type or of different types." [] subset: 3_STAR synonym: "Chemische Substanz" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:60004 name: mixture namespace: chebi_ontology def: "A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind." [] subset: 3_STAR synonym: "Mischung" RELATED [ChEBI] is_a: CHEBI:59999 ! chemical substance property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:60027 name: polymer namespace: chebi_ontology def: "A polymer is a mixture, which is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.." [] subset: 3_STAR synonym: "Kunststoff" RELATED [ChEBI] synonym: "Polymer" EXACT [ChEBI] xref: Wikipedia:Polymer is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:33839 ! macromolecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:60029 name: homopolymer namespace: chebi_ontology def: "A homopolymer is a polymer composed of macromolecules, all of which are derived from one species of monomer." [] subset: 3_STAR synonym: "Homopolymer" EXACT [ChEBI] is_a: CHEBI:60027 ! polymer relationship: has_part CHEBI:37997 ! homopolymer macromolecule [Term] id: CHEBI:60031 name: poly(alkylene) polymer is_a: CHEBI:60029 ! homopolymer [Term] id: CHEBI:60034 name: polyethylene polymer subset: envoPlastics is_a: CHEBI:60031 ! poly(alkylene) polymer [Term] id: CHEBI:60039 name: L-proline zwitterion namespace: chebi_ontology alt_id: CHEBI:58054 def: "The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH." [] subset: 3_STAR synonym: "(2S)-pyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "L-proline" RELATED [UniProt] xref: MetaCyc:PRO is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:17203 ! L-proline 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 "[O-]C(=O)[C@@H]1CCC[NH2+]1" xsd:string [Term] id: CHEBI:600520 name: micafungin namespace: chebi_ontology alt_id: CHEBI:473847 alt_id: CHEBI:530001 alt_id: CHEBI:533643 alt_id: CHEBI:533785 def: "A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy." [] subset: 3_STAR synonym: "5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}" EXACT IUPAC_NAME [IUPAC] synonym: "micafungin" RELATED INN [ChemIDplus] synonym: "micafungin" RELATED INN [KEGG_DRUG] synonym: "Mycamine" RELATED [ChemIDplus] xref: Beilstein:9610508 {source="Beilstein"} xref: CAS:235114-32-6 {source="KEGG DRUG"} xref: CAS:235114-32-6 {source="ChemIDplus"} xref: DrugBank:DB01141 xref: KEGG:D08218 xref: PMID:17194830 {source="ChEMBL"} xref: PMID:17307974 {source="ChEMBL"} xref: PMID:17325217 {source="ChEMBL"} xref: PMID:17325225 {source="ChEMBL"} xref: PMID:17420211 {source="ChEMBL"} xref: PMID:17785512 {source="ChEMBL"} is_a: CHEBI:57248 ! echinocandin is_a: CHEBI:87113 ! antibiotic antifungal drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C56H71N9O23S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PIEUQSKUWLMALL-YABMTYFHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1270.27400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1269.43835" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O" xsd:string [Term] id: CHEBI:60056 name: cocaine(1+) namespace: chebi_ontology def: "The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC] synonym: "cocaine" RELATED [UniProt] synonym: "cocaine cation" RELATED [ChEBI] xref: Gmelin:2542129 "Gmelin" xref: Gmelin:2542129 {source="Gmelin"} xref: Gmelin:341636 "Gmelin" xref: Gmelin:341636 {source="Gmelin"} is_a: CHEBI:35274 ! ammonium ion derivative is_a: CHEBI:37332 ! tropane alkaloid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:27958 ! cocaine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H22NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZPUCINDJVBIVPJ-LJISPDSOSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "304.36090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "304.15433" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C" xsd:string [Term] id: CHEBI:6015 name: isoflurane namespace: chebi_ontology subset: 3_STAR synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC] synonym: "Aerrane" RELATED BRAND_NAME [DrugBank] synonym: "Ethane" RELATED BRAND_NAME [DrugBank] synonym: "Forane" RELATED BRAND_NAME [DrugBank] synonym: "Forene" RELATED BRAND_NAME [DrugBank] synonym: "Isoflurane" EXACT [KEGG_COMPOUND] synonym: "isoflurane" RELATED INN [ChemIDplus] synonym: "isoflurano" RELATED INN [ChemIDplus] synonym: "isofluranum" RELATED INN [ChemIDplus] xref: CAS:26675-46-7 {source="KEGG COMPOUND"} xref: CAS:26675-46-7 {source="ChemIDplus"} xref: CAS:26675-46-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:1493 {source="DrugCentral"} xref: DrugBank:DB00753 xref: KEGG:C07518 xref: KEGG:D00545 xref: VSDB:1804 xref: Wikipedia:Isoflurane is_a: CHEBI:37143 ! organofluorine compound relationship: has_functional_parent CHEBI:39832 ! methoxyethane relationship: has_role CHEBI:38870 ! inhalation anaesthetic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H2ClF5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PIWKPBJCKXDKJR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.49210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "183.97143" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "FC(F)OC(Cl)C(F)(F)F" xsd:string [Term] id: CHEBI:60186 name: EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor namespace: chebi_ontology def: "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of Ca(2+)-transporting ATPase (EC 3.6.3.8)." [] subset: 3_STAR synonym: "ATP phosphohydrolase (Ca(2+)-transporting) inhibitor" RELATED [ChEBI] synonym: "ATP phosphohydrolase (Ca(2+)-transporting) inhibitors" RELATED [ChEBI] synonym: "Ca(2+)-pumping ATPase inhibitor" RELATED [ChEBI] synonym: "Ca(2+)-pumping ATPase inhibitors" RELATED [ChEBI] synonym: "Ca(2+)-transporting ATPase (EC 3.6.3.8) inhibitor" RELATED [ChEBI] synonym: "Ca(2+)-transporting ATPase (EC 3.6.3.8) inhibitors" RELATED [ChEBI] synonym: "Ca(2+)-transporting ATPase inhibitor" RELATED [ChEBI] synonym: "Ca(2+)-transporting ATPase inhibitors" RELATED [ChEBI] synonym: "calcium pump inhibitor" RELATED [ChEBI] synonym: "calcium pump inhibitors" RELATED [ChEBI] synonym: "EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitors" RELATED [ChEBI] synonym: "plasma membrane Ca-ATPase inhibitor" RELATED [ChEBI] synonym: "plasma membrane Ca-ATPase inhibitors" RELATED [ChEBI] synonym: "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitor" RELATED [ChEBI] synonym: "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitors" RELATED [ChEBI] synonym: "sarcoplasmic reticulum ATPase inhibitor" RELATED [ChEBI] synonym: "sarcoplasmic reticulum ATPase inhibitors" RELATED [ChEBI] synonym: "SERCA inhibitor" RELATED [ChEBI] synonym: "SERCA inhibitors" RELATED [ChEBI] xref: Wikipedia:Ca(2%2B)-transporting_atpase is_a: CHEBI:76895 ! EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor [Term] id: CHEBI:60240 name: divalent metal cation namespace: chebi_ontology def: "A metal cation with a valence of two." [] subset: 3_STAR synonym: "a divalent metal cation" RELATED [UniProt] is_a: CHEBI:25213 ! metal cation is_a: CHEBI:64641 ! divalent inorganic cation [Term] id: CHEBI:60242 name: monovalent inorganic cation namespace: chebi_ontology def: "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of one." [] subset: 3_STAR synonym: "a monovalent cation" RELATED [UniProt] is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:60247 name: silver ion namespace: chebi_ontology def: "A silver atom having a net electric charge." [] subset: 3_STAR is_a: CHEBI:33966 ! elemental silver is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:60248 name: nickel ion namespace: chebi_ontology def: "A nickel atom having a net electric charge." [] subset: 3_STAR is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:60249 name: lead ion namespace: chebi_ontology def: "A lead atom having a net electric charge." [] subset: 3_STAR is_a: CHEBI:36914 ! inorganic ion is_a: CHEBI:37193 ! elemental lead [Term] id: CHEBI:60250 name: selenium ion namespace: chebi_ontology def: "A selenium atom having a net electric charge." [] subset: 3_STAR is_a: CHEBI:36904 ! elemental selenium is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:60251 name: guanidinium ion namespace: chebi_ontology def: "R = C or H. The iminium ion resulting from the protonation of one of the imine nitrogens of guanidine or its derivatives." [] subset: 3_STAR synonym: "diaminomethaniminium ion" RELATED [ChEBI] synonym: "diaminomethaniminium ions" RELATED [ChEBI] synonym: "guanidinium ions" RELATED [ChEBI] is_a: CHEBI:35286 ! iminium ion property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHN3R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "55.039" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "55.01705" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=[N+]([H])*)(N(*)*)N(*)*" xsd:string [Term] id: CHEBI:60252 name: lead cation namespace: chebi_ontology def: "A lead atom having a positive net electric charge." [] subset: 3_STAR is_a: CHEBI:25213 ! metal cation is_a: CHEBI:60249 ! lead ion [Term] id: CHEBI:60253 name: silver cation namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:60247 ! silver ion [Term] id: CHEBI:60258 name: EC 3.4.* (hydrolases acting on peptide bond) inhibitor namespace: chebi_ontology alt_id: CHEBI:76763 def: "A hydrolase inhibitor that interferes with the action of any hydrolase acting on peptide bonds (peptidase), EC 3.4.*.*)." [] subset: 3_STAR synonym: "EC 3.4.* (hydrolase acting on peptide bond) inhibitor" RELATED [ChEBI] synonym: "EC 3.4.* (hydrolase acting on peptide bonds) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.* (hydrolases acting on peptide bond) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.* (peptidase) inhibitor" RELATED [ChEBI] synonym: "EC 3.4.* (peptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.* inhibitor" RELATED [ChEBI] synonym: "EC 3.4.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of hydrolases acting on peptide bond (EC 3.4.*)" RELATED [ChEBI] synonym: "inhibitors of hydrolases acting on peptide bond (EC 3.4.*)" RELATED [ChEBI] synonym: "peptidase inhibitors" RELATED [ChEBI] synonym: "protease inhibitor" RELATED [ChEBI] synonym: "protease inhibitors" RELATED [ChEBI] is_a: CHEBI:76759 ! EC 3.* (hydrolase) inhibitor [Term] id: CHEBI:60271 name: tellurium ion namespace: chebi_ontology def: "A tellurium atom having a net electric charge." [] subset: 3_STAR is_a: CHEBI:36660 ! elemental tellurium is_a: CHEBI:36914 ! inorganic ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Te" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.603" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.90622" xsd:string [Term] id: CHEBI:60272 name: aluminium ion namespace: chebi_ontology def: "An aluminium atom having a net electric charge." [] subset: 3_STAR synonym: "aluminum ion" RELATED [ChEBI] is_a: CHEBI:33628 ! elemental aluminium is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:60302 name: L-thyroxine(1-) namespace: chebi_ontology def: "The alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate" RELATED [ChEBI] synonym: "L-thyroxine anion" RELATED [ChEBI] synonym: "levothyroxine anion" RELATED [ChEBI] synonym: "levothyroxine(1-)" RELATED [ChEBI] xref: PMID:17634708 {source="Europe PMC"} is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18332 ! L-thyroxine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10I4NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XUIIKFGFIJCVMT-LBPRGKRZSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "775.86210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "775.67941" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O" xsd:string [Term] id: CHEBI:60311 name: thyroid hormone namespace: chebi_ontology def: "Any hormone produced by the thyroid gland" [] subset: 3_STAR synonym: "thyroid hormones" RELATED [ChEBI] is_a: CHEBI:24621 ! hormone [Term] id: CHEBI:60330 name: 2-methyl-2-(methylsulfanyl)propanal oxime namespace: chebi_ontology def: "The oxime resulting from the formal condensation of 2-methyl-2-(methylsulfanyl)propanal with hydroxylamine. Addition of the oxime group to methyl isocyanate forms the final step in the synthesis of the systemic insecticide aldicarb." [] subset: 3_STAR synonym: "2-(methylthio)-2-methylpropionaldehyde oxime" RELATED [ChemIDplus] synonym: "2-(methylthio)isobutyraldehyde oxime" RELATED [ChemIDplus] synonym: "2-methyl-2-(methylsulfanyl)propanal oxime" EXACT [UniProt] synonym: "2-methyl-2-(methylsulfanyl)propanaldoxime" RELATED [ChEBI] synonym: "2-methyl-2-(methylthio)propanal oxime" RELATED [ChemIDplus] synonym: "2-methyl-2-(methylthio)propionaldehyde oxime" RELATED [ChemIDplus] synonym: "2-methyl-2-(methylthio)propionaldoxime" RELATED [ChemIDplus] synonym: "ADO" RELATED [ChEBI] synonym: "aldicarb oxime" RELATED [ChemIDplus] synonym: "N-hydroxy-2-methyl-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC] synonym: "Temik oxime" RELATED [ChemIDplus] xref: Beilstein:2038299 {source="Beilstein"} xref: CAS:1646-75-9 {source="ChemIDplus"} xref: Patent:US3217037 xref: Reaxys:2038299 {source="Reaxys"} is_a: CHEBI:82744 ! aliphatic aldoxime is_a: CHEBI:86315 ! methyl sulfide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFGMCJAXIZTVJA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.21200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=NO)C(C)(C)SC" xsd:string [Term] id: CHEBI:60334 name: peptide anion namespace: chebi_ontology def: "An anion formed by deprotonation of at least one peptide carboxy group." [] subset: 3_STAR synonym: "peptide anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:60466 name: peptide zwitterion namespace: chebi_ontology def: "Zwitterionic form of any peptide where, in general, the amino terminus is positively charged and the carboxy terminus is negatively charged." [] subset: 3_STAR synonym: "a peptide" RELATED [UniProt] synonym: "peptide zwitterions" RELATED [ChEBI] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:16670 ! peptide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R(C2H2NOR)n" xsd:string [Term] id: CHEBI:6047 name: isoprothiolane namespace: chebi_ontology def: "A malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale." [] subset: 3_STAR synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" RELATED [ChemIDplus] synonym: "di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate" EXACT IUPAC_NAME [IUPAC] synonym: "di-isopropyl 1,3-dithiolane-2-ylidenemalonate" RELATED [NIST_Chemistry_WebBook] synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" RELATED [IUPAC] synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" RELATED [NIST_Chemistry_WebBook] synonym: "Isoprothiolane" EXACT [KEGG_COMPOUND] xref: Beilstein:2128528 {source="ChemIDplus"} xref: CAS:50512-35-1 {source="ChemIDplus"} xref: CAS:50512-35-1 {source="NIST Chemistry WebBook"} xref: CAS:50512-35-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0031779 xref: KEGG:C11111 xref: Pesticides:isoprothiolane {source="Alan Wood's Pesticides"} xref: PMID:19757109 {source="Europe PMC"} xref: PMID:23500396 {source="Europe PMC"} xref: PMID:23537300 {source="Europe PMC"} xref: PMID:24617140 {source="Europe PMC"} xref: PMID:2927019 {source="Europe PMC"} xref: PPDB:408 xref: Reaxys:2128528 {source="Reaxys"} is_a: CHEBI:35725 ! isopropyl ester is_a: CHEBI:38083 ! malonate ester is_a: CHEBI:39192 ! dithiolanes relationship: has_parent_hydride CHEBI:38079 ! 1,3-dithiolane relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:83741 ! phospholipid biosynthesis inhibitor 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 "C12H18O4S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFHLMYOGRXOCSL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.40092" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.06465" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1" xsd:string [Term] id: CHEBI:6049 name: isoproturon namespace: chebi_ontology def: "A member of the class of phenylureas that is 1,1-dimethylurea substituted by a p-cumenyl group at position 3. A selective, systemic herbicide used to control annual grasses and broadleaf weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties." [] subset: 3_STAR synonym: "1,1-dimethyl-3-(p-isopropylphenyl)-urea" RELATED [NIST_Chemistry_WebBook] synonym: "1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea" EXACT IUPAC_NAME [IUPAC] synonym: "3-p-cumenyl-1,1-dimethylurea" RELATED [Alan_Wood's_Pesticides] synonym: "isoproturon" EXACT [UniProt] synonym: "N-4-isopropylphenyl-N,N-dimethylurea" RELATED [NIST_Chemistry_WebBook] xref: CAS:34123-59-6 {source="ChemIDplus"} xref: CAS:34123-59-6 {source="NIST Chemistry WebBook"} xref: CAS:34123-59-6 {source="KEGG COMPOUND"} xref: KEGG:C11005 xref: MetaCyc:CPD-23253 xref: Pesticides:isoproturon {source="Alan Wood's Pesticides"} xref: PMCID:PMC5010538 {source="Europe PMC"} xref: PMID:22231370 {source="Europe PMC"} xref: PMID:23131497 {source="Europe PMC"} xref: PMID:24059976 {source="Europe PMC"} xref: PMID:24873700 {source="Europe PMC"} xref: PMID:24974118 {source="Europe PMC"} xref: PMID:25128892 {source="Europe PMC"} xref: PMID:25464323 {source="Europe PMC"} xref: PMID:26366929 {source="Europe PMC"} xref: PMID:27317932 {source="Europe PMC"} xref: PMID:27499219 {source="Europe PMC"} xref: PMID:27737542 {source="Europe PMC"} xref: PMID:27817898 {source="Europe PMC"} xref: PPDB:409 xref: Reaxys:2214033 {source="Reaxys"} is_a: CHEBI:157693 ! 3-(3,4-substituted-phenyl)-1,1-dimethylurea relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C12H18N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PUIYMUZLKQOUOZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "206.28410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "206.14191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)c1ccc(NC(=O)N(C)C)cc1" xsd:string [Term] id: CHEBI:60505 name: poly(chloroprene) polymer namespace: chebi_ontology def: "A homopolymer composed of poly(chloroprene) macromolecules." [] subset: 3_STAR synonym: "1,4-cis-Poly(chloropene)" RELATED [ChEBI] synonym: "2-Chloro-1,3-butadiene polymer" RELATED [ChEBI] synonym: "neoprene" RELATED [ChEBI] synonym: "Poly(2-chloro-1,3-butadiene)" RELATED [ChEBI] synonym: "Poly(2-chlorobutadiene)" RELATED [ChEBI] synonym: "poly(chloroprene)" RELATED [ChEBI] synonym: "polychloroprene" RELATED [ChEBI] synonym: "trans-1,4-Polychloroprene" RELATED [ChEBI] is_a: CHEBI:60029 ! homopolymer relationship: has_part CHEBI:53724 ! poly(chloroprene) macromolecule [Term] id: CHEBI:60521 name: indole alkaloid cation namespace: chebi_ontology def: "Any cation arising from protonation of at least one of the amino functions in an indole alkaloid." [] subset: 3_STAR synonym: "indole alkaloid cations" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative [Term] id: CHEBI:60531 name: flavin(1-) namespace: chebi_ontology def: "Flavin protonated to pH 7.3" [] subset: 3_STAR synonym: "an oxidized flavin" RELATED [UniProt] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:30527 ! flavin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H8N4O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.21750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "240.06473" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C" xsd:string [Term] id: CHEBI:6054 name: Isosafrole namespace: chebi_ontology subset: 2_STAR synonym: "Isosafrole" EXACT [KEGG_COMPOUND] xref: CAS:120-58-1 {source="KEGG COMPOUND"} xref: KEGG:C10472 xref: KNApSAcK:C00002753 is_a: CHEBI:38298 ! benzodioxoles property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHVOLFRBFDOUSH-NSCUHMNNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C\\C=C\\c1ccc2OCOc2c1" xsd:string [Term] id: CHEBI:60575 name: phenoxy herbicide namespace: chebi_ontology def: "Any member of the class of herbicides whose members contain a phenoxy or substituted phenoxy group." [] subset: 3_STAR synonym: "phenoxy herbicides" RELATED [ChEBI] xref: Wikipedia:Phenoxy_herbicide is_a: CHEBI:24527 ! herbicide [Term] id: CHEBI:60598 name: opioid agent namespace: chebi_ontology def: "Any agent that acts on an opioid receptor or affects the life cycle of an opioid transmitter." [] subset: 3_STAR synonym: "opioid agents" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent [Term] id: CHEBI:60599 name: mu-opioid agent namespace: chebi_ontology def: "Any agent that acts on a mu-opioid receptor." [] subset: 3_STAR synonym: "mu-opioid agents" RELATED [ChEBI] is_a: CHEBI:60598 ! opioid agent [Term] id: CHEBI:60600 name: amide fungicide namespace: chebi_ontology def: "Compounds that contain an amide group as a key feature of their structure and which have been used as fungicides." [] subset: 3_STAR synonym: "amide fungicides" RELATED [ChEBI] is_a: CHEBI:87012 ! amide antifungal agent relationship: has_role CHEBI:24127 ! fungicide [Term] id: CHEBI:60601 name: delta-opioid agent namespace: chebi_ontology def: "Any agent that acts on a delta-opioid receptor." [] subset: 3_STAR synonym: "delta-opioid agents" RELATED [ChEBI] is_a: CHEBI:60598 ! opioid agent [Term] id: CHEBI:60603 name: kappa-opioid agent namespace: chebi_ontology def: "Any agent that acts on a kappa-opioid receptor." [] subset: 3_STAR synonym: "kappa-opioid agents" RELATED [ChEBI] is_a: CHEBI:60598 ! opioid agent [Term] id: CHEBI:60605 name: opioid receptor antagonist namespace: chebi_ontology def: "An agent that binds to but does not activate an opioid receptor thereby blocking the actions of endogenous or exogenous opioid receptor agonists." [] subset: 3_STAR synonym: "opiate antagonist" RELATED [ChEBI] synonym: "opiate antagonists" RELATED [ChEBI] synonym: "opioid antagonist" RELATED [ChEBI] synonym: "opioid antagonists" RELATED [ChEBI] synonym: "opioid receptor antagonists" RELATED [ChEBI] xref: Wikipedia:Opioid_antagonist is_a: CHEBI:48706 ! antagonist is_a: CHEBI:60598 ! opioid agent [Term] id: CHEBI:60606 name: opioid receptor agonist namespace: chebi_ontology def: "An agent that selectively binds to and activates an opioid receptor." [] subset: 3_STAR synonym: "opiate agonist" RELATED [ChEBI] synonym: "opiate agonists" RELATED [ChEBI] synonym: "opioid agonist" RELATED [ChEBI] synonym: "opioid agonists" RELATED [ChEBI] synonym: "opioid receptor agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist is_a: CHEBI:60598 ! opioid agent [Term] id: CHEBI:60607 name: metalaxyl-M namespace: chebi_ontology def: "A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops." [] subset: 3_STAR synonym: "(-)-metalaxyl" RELATED [ChemIDplus] synonym: "(R)-metalaxyl" RELATED [ChEBI] synonym: "(R)-N-(2,6-dimethylphenyl)-N-(methoxyacetylamino)propionic acid methyl ester" RELATED [ChEBI] synonym: "mefenoxam" RELATED [ChemIDplus] synonym: "methyl (R)-2-{[(2,6-dimethylphenyl)methoxyacetyl]amino} propionate" RELATED [ChEBI] synonym: "methyl (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" RELATED [ChEBI] synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl N-(methoxyacetyl)-N-(2,6-xylyl)-D-alaninate" RELATED [ChemIDplus] synonym: "R-metalaxyl" RELATED [ChEBI] xref: AGR:IND44452872 {source="Europe PMC"} xref: CAS:70630-17-0 {source="KEGG COMPOUND"} xref: CAS:70630-17-0 {source="ChemIDplus"} xref: KEGG:C18626 xref: Patent:WO2011012493 xref: Pesticides:metalaxyl-m {source="Alan Wood's Pesticides"} xref: PMID:19809773 {source="Europe PMC"} xref: PMID:20582630 {source="Europe PMC"} xref: PMID:21174493 {source="Europe PMC"} xref: PMID:21272886 {source="Europe PMC"} xref: PMID:21315406 {source="Europe PMC"} xref: PMID:21322247 {source="Europe PMC"} xref: PMID:21712597 {source="Europe PMC"} xref: PPDB:445 xref: Reaxys:5081553 {source="Reaxys"} is_a: CHEBI:82790 ! methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate is_a: CHEBI:83944 ! D-alanine derivative is_a: CHEBI:87013 ! acylamino acid fungicide is_a: CHEBI:87015 ! anilide fungicide relationship: has_role CHEBI:33286 ! agrochemical relationship: is_enantiomer_of CHEBI:82791 ! (S)-metalaxyl property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H21NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZQEIXNIJLIKNTD-GFCCVEGCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "279.33150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.14706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C" xsd:string [Term] id: CHEBI:60643 name: NMDA receptor antagonist namespace: chebi_ontology alt_id: CHEBI:60797 def: "Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs." [] subset: 3_STAR synonym: "N-methyl-D-aspartate receptor antagonist" RELATED [ChEBI] synonym: "N-methyl-D-aspartate receptor antagonists" RELATED [ChEBI] synonym: "NMDA receptor antagonists" RELATED [ChEBI] synonym: "NMDAR antagonist" RELATED [ChEBI] synonym: "NMDAR antagonists" RELATED [ChEBI] is_a: CHEBI:60798 ! excitatory amino acid antagonist [Term] id: CHEBI:60644 name: bridged diphenyl antifungal agent namespace: chebi_ontology def: "Any organic aromatic compound containing two phenyl (or substituted phenyl) groups attached to a single carbon or heteroatom and which has significant antifungal properties." [] subset: 3_STAR synonym: "bridged diphenyl antifungal agents" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound relationship: has_role CHEBI:35718 ! antifungal agent [Term] id: CHEBI:6067 name: isotretinoin namespace: chebi_ontology def: "A retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases." [] subset: 3_STAR synonym: "(2Z,4E6E,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: "(7E,9E,11E,13Z)-retinoic acid" RELATED [JCBN] synonym: "13-cis-retinoic acid" RELATED [JCBN] synonym: "13-cis-Vitamin A acid" RELATED [ChemIDplus] synonym: "13-RA" RELATED [ChemIDplus] synonym: "Accutane" RELATED BRAND_NAME [DrugBank] synonym: "Amnesteem" RELATED BRAND_NAME [DrugBank] synonym: "cis-RA" RELATED [ChEBI] synonym: "Claravis" RELATED BRAND_NAME [DrugBank] synonym: "isotretinoin" RELATED INN [ChemIDplus] synonym: "isotretinoina" RELATED INN [WHO_MedNet] synonym: "isotretinoine" RELATED INN [WHO_MedNet] synonym: "isotretinoino" RELATED [ChemIDplus] synonym: "isotretinoinum" RELATED INN [ChemIDplus] synonym: "Neovitamin A acid" RELATED [ChemIDplus] xref: Beilstein:1885770 {source="Beilstein"} xref: CAS:4759-48-2 {source="ChemIDplus"} xref: Drug_Central:1508 {source="DrugCentral"} xref: DrugBank:DB00982 xref: HMDB:HMDB0006219 xref: KEGG:D00348 xref: LIPID_MAPS_instance:LMPR01090021 {source="LIPID MAPS"} xref: Patent:EP111325 xref: Patent:US4556518 xref: PMID:11606947 {source="Europe PMC"} xref: PMID:11866680 {source="Europe PMC"} xref: PMID:15304471 {source="Europe PMC"} xref: PMID:18077132 {source="Europe PMC"} xref: PMID:18788179 {source="Europe PMC"} xref: PMID:19568610 {source="Europe PMC"} xref: PMID:20482692 {source="Europe PMC"} xref: PMID:23676507 {source="Europe PMC"} xref: PMID:9807973 {source="Europe PMC"} xref: Reaxys:1885770 {source="Reaxys"} xref: Wikipedia:Isotretinoin is_a: CHEBI:26536 ! retinoic acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:50905 ! teratogenic agent relationship: is_conjugate_acid_of CHEBI:169952 ! 13-cis-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-XFYACQKRSA-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:60720 name: sodium silicate namespace: chebi_ontology def: "An inorganic sodium salt having silicate as the counterion." [] subset: 3_STAR synonym: "disodium oxosilanediolate" EXACT IUPAC_NAME [IUPAC] synonym: "sodium metasilicate" RELATED [ChEBI] synonym: "Sodium polysilicate" RELATED [ChemIDplus] synonym: "Sodium sesquisilicate" RELATED [ChemIDplus] synonym: "Sodium silicate glass" RELATED [ChemIDplus] synonym: "Sodium siliconate" RELATED [ChemIDplus] xref: CAS:1344-09-8 {source="ChemIDplus"} xref: PMID:8991630 {source="Europe PMC"} xref: Reaxys:11343143 {source="Reaxys"} xref: Wikipedia:Sodium_silicate is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:48123 ! silicate ion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na2O3Si" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTHWMYGWWRZVTN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.06320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.94121" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[O-][Si]([O-])=O" xsd:string [Term] id: CHEBI:60737 name: polyurethane polymer subset: envoPlastics is_a: CHEBI:60029 ! homopolymer [Term] id: CHEBI:60761 name: floxuridine namespace: chebi_ontology def: "A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract." [] subset: 3_STAR synonym: "1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil" RELATED [ChemIDplus] synonym: "1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus] synonym: "1beta-D-2'-Deoxyribofuranosyl-5-flurouracil" RELATED [ChemIDplus] synonym: "2'-Deoxy-5-fluorouridine" RELATED [ChemIDplus] synonym: "5-fluoro-2'-deoxyuridine" EXACT IUPAC_NAME [IUPAC] synonym: "5-fluoro-2'-deoxyuridine" RELATED [ChEBI] synonym: "5-Fluoro-2-desoxyuridine" RELATED [ChemIDplus] synonym: "5-Fluorodeoxyuridine" RELATED [KEGG_COMPOUND] synonym: "5-Fluorouracil 2'-deoxyriboside" RELATED [ChemIDplus] synonym: "5-Fluorouracil deoxyriboside" RELATED [NIST_Chemistry_WebBook] synonym: "5FDU" RELATED [DrugBank] synonym: "beta-5-Fluoro-2'-deoxyuridine" RELATED [ChemIDplus] synonym: "Deoxyfluorouridine" RELATED [DrugBank] synonym: "FdU" RELATED [ChEBI] synonym: "floxiridina" RELATED INN [DrugBank] synonym: "Floxuridin" RELATED [ChemIDplus] synonym: "Floxuridine" EXACT [KEGG_COMPOUND] synonym: "floxuridine" RELATED INN [KEGG_DRUG] synonym: "floxuridinum" RELATED INN [DrugBank] synonym: "Fluorodeoxyuridine" RELATED [DrugBank] synonym: "Fluoruridine Deoxyribose" RELATED [DrugBank] synonym: "Fluoruridine deoxyribose" RELATED [ChemIDplus] xref: CAS:50-91-9 {source="KEGG COMPOUND"} xref: CAS:50-91-9 {source="KEGG DRUG"} xref: CAS:50-91-9 {source="NIST Chemistry WebBook"} xref: CAS:50-91-9 {source="ChemIDplus"} xref: Drug_Central:1184 {source="DrugCentral"} xref: DrugBank:DB00322 xref: HMDB:HMDB0014467 xref: KEGG:C11736 xref: KEGG:D04197 xref: LINCS:LSM-5588 xref: PMID:12520460 {source="Europe PMC"} xref: PMID:19744858 {source="Europe PMC"} xref: PMID:19917528 {source="Europe PMC"} xref: PMID:20218622 {source="Europe PMC"} xref: PMID:20363130 {source="Europe PMC"} xref: PMID:20391188 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: PMID:3950402 {source="Europe PMC"} xref: Reaxys:90221 {source="Reaxys"} xref: Wikipedia:Floxuridine is_a: CHEBI:19255 ! pyrimidine 2'-deoxyribonucleoside is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:60783 ! nucleoside analogue relationship: has_role CHEBI:132992 ! radiosensitizing agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:36044 ! antiviral drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11FN2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKNJVUHOIMIIZ-RRKCRQDMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "246.19240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "246.06520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:60783 name: nucleoside analogue namespace: chebi_ontology def: "An analogue of a nucleoside, being an N-glycosyl compound in which the nitrogen-containing moiety is a modified nucleotide base. They are commonly used as antiviral products to prevent viral replication in infected cells." [] subset: 3_STAR synonym: "nucleoside analogues" RELATED [ChEBI] is_a: CHEBI:21731 ! N-glycosyl compound [Term] id: CHEBI:60798 name: excitatory amino acid antagonist namespace: chebi_ontology def: "Any substance which inhibits the action of receptors for excitatory amino acids." [] subset: 3_STAR synonym: "EAA receptor antagonist" RELATED [ChEBI] synonym: "EAA receptor antagonists" RELATED [ChEBI] synonym: "excitatory amino acid antagonists" RELATED [ChEBI] synonym: "excitatory amino acid receptor antagonist" RELATED [ChEBI] synonym: "excitatory amino acid receptor antagonists" RELATED [ChEBI] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:60799 name: esketamine namespace: chebi_ontology def: "The S- (more active) enantiomer of ketamine." [] subset: 3_STAR synonym: "(-)-ketamine" RELATED [ChemIDplus] synonym: "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-ketamine" RELATED [ChemIDplus] synonym: "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone" RELATED [ChemIDplus] synonym: "(S)-ketamine" RELATED [ChemIDplus] synonym: "esketamine" RELATED INN [ChemIDplus] xref: CAS:33643-46-8 {source="KEGG DRUG"} xref: CAS:33643-46-8 {source="ChemIDplus"} xref: Drug_Central:4468 {source="DrugCentral"} xref: DrugBank:DB01221 xref: KEGG:D07283 xref: Reaxys:4295313 {source="Reaxys"} is_a: CHEBI:6121 ! ketamine relationship: is_enantiomer_of CHEBI:580604 ! (R)-ketamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H16ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YQEZLKZALYSWHR-ZDUSSCGKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.72500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.09204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@]1(CCCCC1=O)c1ccccc1Cl" xsd:string [Term] id: CHEBI:60804 name: copolymer namespace: chebi_ontology def: "A polymer, composed of copolymer macromolecules." [] subset: 3_STAR synonym: "co-polymer" RELATED [ChEBI] synonym: "co-polymers" RELATED [ChEBI] synonym: "copolymers" RELATED [ChEBI] is_a: CHEBI:60027 ! polymer relationship: has_part CHEBI:53310 ! copolymer macromolecule [Term] id: CHEBI:60807 name: anaesthesia adjuvant namespace: chebi_ontology def: "Any substance that possesses little anaesthetic effect by itself, but which enhances or potentiates the anaesthetic action of other drugs when given at the same time." [] subset: 3_STAR synonym: "anaesthesia adjuvants" RELATED [ChEBI] synonym: "anaesthestic adjuvant" RELATED [ChEBI] synonym: "anaesthestic adjuvants" RELATED [ChEBI] is_a: CHEBI:60809 ! adjuvant [Term] id: CHEBI:60809 name: adjuvant namespace: chebi_ontology def: "Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself." [] subset: 3_STAR synonym: "adjuvants" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:60832 name: tubulin modulator namespace: chebi_ontology def: "Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules." [] subset: 3_STAR synonym: "tubulin modulators" RELATED [ChEBI] is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:60892 name: polyamino carboxylic acid namespace: chebi_ontology def: "An amino acid containing one or more nitrogen atoms connected through carbon atoms to one or more carboxy groups." [] subset: 3_STAR synonym: "aminopolycarboxylic acid" RELATED [ChEBI] synonym: "aminopolycarboxylic acids" RELATED [ChEBI] synonym: "complexone" RELATED [ChEBI] synonym: "complexones" RELATED [ChEBI] synonym: "polyamino carboxylic acids" RELATED [ChEBI] xref: Wikipedia:Aminopolycarboxylic_acid is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:60895 name: D-alpha-amino acid anion namespace: chebi_ontology def: "Any alpha-amino acid anion in which the parent amino acid has D-configuration." [] subset: 3_STAR synonym: "D-alpha-amino acid anions" RELATED [ChEBI] synonym: "D-alpha-amino carboxylate" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:16733 ! D-alpha-amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.051" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "73.01638" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H](C(=O)[O-])(N)*" xsd:string [Term] id: CHEBI:60911 name: racemate namespace: chebi_ontology def: "A racemate is an equimolar mixture of a pair of enantiomers." [] subset: 3_STAR synonym: "melange racemique" RELATED [ChEBI] synonym: "racemates" RELATED [ChEBI] synonym: "racemic mixture" RELATED [ChEBI] is_a: CHEBI:60004 ! mixture [Term] id: CHEBI:60915 name: diastereoisomeric mixture namespace: chebi_ontology def: "A mixture composed of two or more diastereoisomers (stereoisomers not related as mirror images)." [] subset: 3_STAR synonym: "diastereomeric mixture" RELATED [ChEBI] is_a: CHEBI:60004 ! mixture [Term] id: CHEBI:60926 name: amino monosaccharide namespace: chebi_ontology def: "Any amino sugar that is a monosaccharide in which one alcoholic hydroxy group is replaced by an amino group." [] subset: 3_STAR synonym: "amino monosaccharides" RELATED [ChEBI] is_a: CHEBI:28963 ! amino sugar property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:60977 name: phenylalkylamine namespace: chebi_ontology def: "An arylalkylamine in which the aryl group is phenyl." [] subset: 3_STAR synonym: "alkylphenylamine" RELATED [ChEBI] synonym: "alkylphenylamines" RELATED [ChEBI] synonym: "N-alkylaniline" RELATED [ChEBI] synonym: "N-alkylanilines" RELATED [ChEBI] synonym: "N-alkylphenylamine" RELATED [ChEBI] synonym: "N-alkylphenylamines" RELATED [ChEBI] synonym: "N-phenylalkylamine" RELATED [ChEBI] synonym: "N-phenylalkylamines" RELATED [ChEBI] synonym: "phenylalkylamine" EXACT [ChEBI] synonym: "phenylalkylamines" RELATED [ChEBI] is_a: CHEBI:22644 ! arylalkylamine [Term] id: CHEBI:60980 name: beta-glucoside namespace: chebi_ontology def: "A glucoside in which the anomeric carbon of the glycosidic bond is in a beta configuration" [] subset: 3_STAR synonym: "beta-glucosides" RELATED [ChEBI] is_a: CHEBI:24278 ! glucoside [Term] id: CHEBI:609827 name: L-canavanine namespace: chebi_ontology alt_id: CHEBI:3345 alt_id: CHEBI:42902 alt_id: CHEBI:616834 def: "A non-proteinogenic L-alpha-amino acid that is L-homoserine substituted at oxygen with a guanidino (carbamimidamido) group. Although structurally related to L-arginine, it is non-proteinogenic." [] subset: 3_STAR synonym: "2-Amino-4-(guanidinooxy)butyric acid" RELATED [ChemIDplus] synonym: "Canavanine" RELATED [KEGG_COMPOUND] synonym: "L-CANAVANINE" EXACT [PDBeChem] synonym: "L-Canavanine" EXACT [KEGG_COMPOUND] synonym: "O-((Aminoiminomethyl)amino)-L-homoserine" RELATED [ChemIDplus] synonym: "O-carbamimidamido-L-homoserine" EXACT IUPAC_NAME [IUPAC] xref: CAS:543-38-4 {source="ChemIDplus"} xref: CAS:543-38-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0002706 xref: KEGG:C00308 xref: KNApSAcK:C00001347 xref: MetaCyc:CANAVANINE xref: PDBeChem:GGB xref: PMID:22279227 {source="Europe PMC"} xref: PMID:23671680 {source="Europe PMC"} xref: Reaxys:1726113 {source="Reaxys"} xref: Wikipedia:Canavanine is_a: CHEBI:83822 ! non-proteinogenic L-alpha-amino acid relationship: has_functional_parent CHEBI:15699 ! L-homoserine relationship: has_role CHEBI:22917 ! phytogenic insecticide relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:78902 ! L-canavanine(1+) relationship: is_tautomer_of CHEBI:405237 ! L-canavanine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FSBIGDSBMBYOPN-VKHMYHEASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "176.17380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "176.09094" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H](CCONC(N)=N)C(O)=O" xsd:string [Term] id: CHEBI:61015 name: nephrotoxin namespace: chebi_ontology def: "A poison that interferes with the function of the kidneys." [] subset: 3_STAR synonym: "nephrotoxins" RELATED [ChEBI] is_a: CHEBI:50909 ! nephrotoxic agent is_a: CHEBI:64909 ! poison [Term] id: CHEBI:61016 name: angiotensin receptor antagonist namespace: chebi_ontology def: "A hormone antagonist that blocks angiotensin receptors." [] subset: 3_STAR synonym: "angiotensin receptor antagonists" RELATED [ChEBI] is_a: CHEBI:49020 ! hormone antagonist [Term] id: CHEBI:61049 name: tacrolimus (anhydrous) namespace: chebi_ontology alt_id: CHEBI:42555 alt_id: CHEBI:4958 def: "A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis." [] subset: 3_STAR synonym: "(-)-FK 506" RELATED [ChemIDplus] synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone" EXACT IUPAC_NAME [IUPAC] synonym: "8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN" RELATED [PDBeChem] synonym: "FK 506" RELATED [KEGG_COMPOUND] synonym: "FK506" RELATED [KEGG_COMPOUND] synonym: "Prograf" RELATED BRAND_NAME [ChEBI] synonym: "Tacrolimus" RELATED [KEGG_COMPOUND] synonym: "tacrolimus" RELATED [ChemIDplus] synonym: "tacrolimus" RELATED INN [KEGG_DRUG] synonym: "tacrolimus anhydrous" RELATED [ChemIDplus] xref: CAS:104987-11-3 {source="KEGG DRUG"} xref: CAS:104987-11-3 {source="KEGG COMPOUND"} xref: CAS:104987-11-3 {source="ChemIDplus"} xref: DrugBank:DB00864 xref: KEGG:C01375 xref: KEGG:D08556 xref: LIPID_MAPS_instance:LMPK04000003 {source="LIPID MAPS"} xref: Patent:EP184162 xref: Patent:US5665727 xref: PDBeChem:FK5 xref: Reaxys:3647477 {source="Reaxys"} xref: Reaxys:8821611 {source="Reaxys"} is_a: CHEBI:145565 ! macrolide lactam relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H69NO12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QJJXYPPXXYFBGM-LFZNUXCKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "804.01820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "803.48198" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" xsd:string [Term] id: CHEBI:61050 name: alkyl hydroperoxide namespace: chebi_ontology def: "A peroxol R-OOH where the substituent R is an alkyl group." [] subset: 3_STAR is_a: CHEBI:35924 ! peroxol [Term] id: CHEBI:61051 name: lipid hydroperoxide namespace: chebi_ontology def: "Any lipid carrying one or more hydroperoxy substituents." [] subset: 3_STAR synonym: "a lipid hydroperoxide" RELATED [UniProt] synonym: "lipid hydroperoxides" RELATED [ChEBI] xref: KEGG:C01025 is_a: CHEBI:18059 ! lipid is_a: CHEBI:35924 ! peroxol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "33.00670" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OO[*]" xsd:string [Term] id: CHEBI:61057 name: tacrolimus hydrate namespace: chebi_ontology def: "A hydrate that is the monohydrate form of tacrolimus." [] subset: 3_STAR synonym: "(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate" RELATED [ChemIDplus] synonym: "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)" EXACT IUPAC_NAME [IUPAC] synonym: "Prograf" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Protopic" RELATED BRAND_NAME [KEGG_DRUG] synonym: "tacrolimus" RELATED [ChemIDplus] synonym: "tacrolimus monohydrate" RELATED [ChEBI] synonym: "tsukubaenolide hydrate" RELATED [ChemIDplus] xref: CAS:109581-93-3 {source="ChemIDplus"} xref: CAS:109581-93-3 {source="KEGG DRUG"} xref: DrugBank:DB00864 xref: KEGG:D00107 xref: Reaxys:6265275 {source="Reaxys"} is_a: CHEBI:35505 ! hydrate relationship: has_part CHEBI:61049 ! tacrolimus (anhydrous) relationship: has_role CHEBI:35705 ! immunosuppressive agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C44H71NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NWJQLQGQZSIBAF-MLAUYUEBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "822.03340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "821.49254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O.CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC" xsd:string [Term] id: CHEBI:61073 name: oxygen radical namespace: chebi_ontology def: "An inorganic radical in which a free electron resides on one or more oxygen atoms of an oxygen species." [] subset: 3_STAR synonym: "oxygen radicals" RELATED [ChEBI] is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:36871 ! inorganic radical [Term] id: CHEBI:61115 name: EC 3.5.1.98 (histone deacetylase) inhibitor namespace: chebi_ontology def: "An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98)." [] subset: 3_STAR synonym: "EC 3.5.1.98 (histone deacetylase) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.1.98 inhibitor" RELATED [ChEBI] synonym: "EC 3.5.1.98 inhibitors" RELATED [ChEBI] synonym: "HDAC inhibitor" RELATED [ChEBI] synonym: "HDAC inhibitors" RELATED [ChEBI] synonym: "HDACi" RELATED [ChEBI] synonym: "HDACis" RELATED [ChEBI] synonym: "HDI" RELATED [ChEBI] synonym: "HDIs" RELATED [ChEBI] synonym: "histone amidohydrolase inhibitor" RELATED [ChEBI] synonym: "histone amidohydrolase inhibitors" RELATED [ChEBI] synonym: "histone deacetylase (EC 3.5.1.98) inhibitor" RELATED [ChEBI] synonym: "histone deacetylase (EC 3.5.1.98) inhibitors" RELATED [ChEBI] synonym: "histone deacetylase inhibitor" RELATED [ChEBI] synonym: "histone deacetylase inhibitors" RELATED [ChEBI] xref: Wikipedia:Histone_deacetylase_inhibitor is_a: CHEBI:76807 ! EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor [Term] id: CHEBI:61120 name: nucleobase-containing molecular entity namespace: chebi_ontology def: "Any compound that has a nucleobase as a part." [] subset: 3_STAR synonym: "nucleobase-containing compound" RELATED [SUBMITTER] synonym: "nucleobase-containing compounds" RELATED [ChEBI] synonym: "nucleobase-containing molecular entities" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_functional_parent CHEBI:18282 ! nucleobase [Term] id: CHEBI:61170 name: metoclopramide(1+) namespace: chebi_ontology def: "An ammonium ion obtained by protonation of the tertiary amino group of metoclopramide." [] subset: 3_STAR synonym: "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:107736 ! metoclopramide relationship: is_conjugate_base_of CHEBI:61172 ! metoclopramide(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H23ClN3O2" 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)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TTWJBBZEZQICBI-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "300.80400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "300.14733" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC" xsd:string [Term] id: CHEBI:61172 name: metoclopramide(2+) namespace: chebi_ontology def: "An ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide." [] subset: 3_STAR synonym: "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:61170 ! metoclopramide(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H24ClN3O2" 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)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TTWJBBZEZQICBI-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "301.81200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "301.15461" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC" xsd:string [Term] id: CHEBI:6121 name: ketamine namespace: chebi_ontology alt_id: CHEBI:138833 def: "A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group." [] subset: 3_STAR synonym: "(+-)-ketamine" RELATED [ChemIDplus] synonym: "2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone" RELATED [ChEMBL] synonym: "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone" EXACT IUPAC_NAME [IUPAC] synonym: "2-(methylamino)-2-(2-chlorophenyl)cyclohexanone" RELATED [ChemIDplus] synonym: "2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone" RELATED [ChemIDplus] synonym: "DL-ketamine" RELATED [ChEBI] synonym: "dl-ketamine" RELATED [ChemIDplus] synonym: "ketamina" RELATED INN [WHO_MedNet] synonym: "KETAMINE" EXACT [ChEMBL] synonym: "Ketamine" EXACT [KEGG_COMPOUND] synonym: "ketamine" RELATED INN [ChemIDplus] synonym: "ketamine" RELATED INN [WHO_MedNet] synonym: "ketaminum" RELATED INN [ChemIDplus] synonym: "NMDA" RELATED [ChEBI] synonym: "special K" RELATED [ChemIDplus] xref: CAS:100477-72-3 {source="NIST Chemistry WebBook"} xref: CAS:6740-88-1 {source="KEGG COMPOUND"} xref: CAS:6740-88-1 {source="ChemIDplus"} xref: Drug_Central:1523 {source="DrugCentral"} xref: DrugBank:DB01221 xref: HMDB:HMDB0015352 xref: KEGG:C07525 xref: KEGG:D08098 xref: Patent:BE634208 xref: Patent:US3254124 xref: PMID:3783598 {source="ChEMBL"} xref: Reaxys:2216965 {source="Reaxys"} xref: VSDB:2978 xref: Wikipedia:Ketamine is_a: CHEBI:23482 ! cyclohexanones is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38877 ! intravenous anaesthetic relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:60643 ! NMDA receptor antagonist 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 "C13H16ClNO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YQEZLKZALYSWHR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "237.72500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "237.09204" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC1(CCCCC1=O)c1ccccc1Cl" xsd:string [Term] id: CHEBI:6128 name: ketoprofen namespace: chebi_ontology def: "An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2." [] subset: 3_STAR synonym: "2-(3-benzoylphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-(3-Benzoylphenyl)propionic acid" RELATED [ChemIDplus] synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "3-Benzoylhydratropic acid" RELATED [ChemIDplus] synonym: "Ketoprofen" EXACT [KEGG_COMPOUND] synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" RELATED [NIST_Chemistry_WebBook] synonym: "m-Benzoylhydratropic acid" RELATED [ChemIDplus] synonym: "Orudis (TN)" RELATED [KEGG_DRUG] xref: CAS:22071-15-4 {source="KEGG COMPOUND"} xref: CAS:22071-15-4 {source="ChemIDplus"} xref: CAS:22071-15-4 {source="NIST Chemistry WebBook"} xref: Drug_Central:1528 {source="DrugCentral"} xref: DrugBank:DB01009 xref: HMDB:HMDB0015144 xref: KEGG:C01716 xref: KEGG:D00132 xref: LINCS:LSM-1955 xref: PMID:11452775 {source="Europe PMC"} xref: PMID:12772856 {source="Europe PMC"} xref: PMID:18969772 {source="Europe PMC"} xref: Reaxys:2216071 {source="Reaxys"} xref: Wikipedia:Ketoprofen is_a: CHEBI:22726 ! benzophenones is_a: CHEBI:35871 ! oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor relationship: has_role CHEBI:35703 ! xenobiotic 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 "C16H14O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DKYWVDODHFEZIM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.28056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.09429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1" xsd:string [Term] id: CHEBI:61292 name: guanyl nucleotide namespace: chebi_ontology def: "A nucleotide having guanine as the base." [] subset: 3_STAR synonym: "guanine nucleotide" RELATED [SUBMITTER] is_a: CHEBI:26395 ! purine nucleotide relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:61293 name: adenyl nucleotide namespace: chebi_ontology def: "A nucleotide having adenine as the base." [] subset: 3_STAR synonym: "adenine nucleotide" RELATED [SUBMITTER] is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:61295 name: guanyl ribonucleotide namespace: chebi_ontology def: "A purine ribonucleotide where the purine is guanine." [] subset: 3_STAR synonym: "guanine ribonucleotide" RELATED [SUBMITTER] is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:61292 ! guanyl nucleotide [Term] id: CHEBI:61296 name: adenyl ribonucleotide namespace: chebi_ontology def: "A purine riboncleotide where adenine is the purine." [] subset: 3_STAR synonym: "adenine ribonucleotide" RELATED [SUBMITTER] is_a: CHEBI:26400 ! purine ribonucleotide is_a: CHEBI:61293 ! adenyl nucleotide [Term] id: CHEBI:61313 name: C21-steroid namespace: chebi_ontology def: "A steroid that has a structure based on a 21-carbon (pregnane) skeleton. 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 C21-steroid" RELATED [UniProt] is_a: CHEBI:35341 ! steroid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H36" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWMFYGXQPXQEEM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "288.511" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "288.28170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C" xsd:string [Term] id: CHEBI:61336 name: C4-dicarboxylate namespace: chebi_ontology def: "A dicarboxylate that contains four carbon atoms." [] subset: 3_STAR is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: is_conjugate_base_of CHEBI:66873 ! C4-dicarboxylic acid 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(=O)[*]C([O-])=O" xsd:string [Term] id: CHEBI:61355 name: 3-hydroxy carboxylic acid namespace: chebi_ontology def: "Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group." [] subset: 3_STAR synonym: "3-hydroxy carboxylic acids" RELATED [ChEBI] synonym: "3-hydroxycarboxylic acid" RELATED [ChEBI] synonym: "3-hydroxycarboxylic acids" RELATED [ChEBI] synonym: "beta-hydroxy carboxylic acid" RELATED [ChEBI] synonym: "beta-hydroxy carboxylic acids" RELATED [ChEBI] synonym: "beta-hydroxycarboxylic acid" RELATED [ChEBI] synonym: "beta-hydroxycarboxylic acids" RELATED [ChEBI] is_a: CHEBI:24669 ! hydroxy carboxylic acid [Term] id: CHEBI:61484 name: polyimide polymer namespace: chebi_ontology def: "A polymer, composed of polyimide macromolecules." [] subset: 3_STAR synonym: "PI" RELATED [ChEBI] synonym: "poly(imide)" RELATED [ChEBI] synonym: "poly(imide)s" RELATED [ChEBI] synonym: "polyimide" RELATED [ChEBI] synonym: "polyimides" RELATED [ChEBI] is_a: CHEBI:60027 ! polymer relationship: has_part CHEBI:53232 ! polyimide macromolecule [Term] id: CHEBI:61485 name: thiopental(1-) namespace: chebi_ontology def: "A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation." [] subset: 3_STAR synonym: "5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate" EXACT IUPAC_NAME [IUPAC] synonym: "pentothiobarbital(1-)" RELATED [ChEBI] synonym: "thiopentobarbitone(1-)" RELATED [ChEBI] synonym: "thiopentone(1-)" RELATED [ChEBI] is_a: CHEBI:50539 ! thiolate anion relationship: is_conjugate_base_of CHEBI:102166 ! thiopental property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17N2O2S" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUJDSEJGGMCXSG-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.33000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.10162" 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:61557 name: nucleoside 5'-triphoshate(4-) namespace: chebi_ontology def: "A ribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate groups of any nucleoside triphosphate; major species at pH 7.3." [] subset: 3_STAR synonym: "a ribonucleoside 5'-triphosphate" RELATED [UniProt] synonym: "NTP tetraanion" RELATED [ChEBI] synonym: "NTP(4-)" RELATED [SUBMITTER] synonym: "nucleoside 5'-triphosphate tetraanion" RELATED [ChEBI] synonym: "nucleoside triphosphate(4-)" RELATED [ChEBI] is_a: CHEBI:59724 ! ribonucleoside triphosphate oxoanion relationship: is_conjugate_base_of CHEBI:58104 ! nucleoside 5'-triphoshate(3-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O13P3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "369.031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "368.91778" 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:615597 name: benzyl chloride namespace: chebi_ontology alt_id: CHEBI:51506 def: "A member of the class of benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine." [] subset: 3_STAR synonym: "(chloromethyl)benzene" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Chlorotoluene" RELATED [ChemIDplus] synonym: "alpha-Chlorotoluene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-Chlortoluol" RELATED [ChemIDplus] synonym: "Benzylchlorid" RELATED [ChemIDplus] synonym: "Chlorure de benzyle" RELATED [ChemIDplus] synonym: "omega-Chlorotoluene" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:471308 {source="Beilstein"} xref: CAS:100-44-7 {source="NIST Chemistry WebBook"} xref: CAS:100-44-7 {source="ChemIDplus"} xref: CAS:100-44-7 {source="KEGG COMPOUND"} xref: HMDB:HMDB0059882 xref: KEGG:C19167 xref: PMID:24559471 {source="Europe PMC"} xref: PPDB:1644 xref: Reaxys:471308 {source="Reaxys"} xref: Wikipedia:Benzyl_chloride is_a: CHEBI:59852 ! benzyl chlorides property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H7Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCXMKQUNVWSEMD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.58318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.02363" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClCc1ccccc1" xsd:string [Term] id: CHEBI:61595 name: p-nitrophenyl group namespace: chebi_ontology def: "An aryl group obtained via removal of the hydrogen atom from the 4-position of nitrobenzene." [] subset: 3_STAR synonym: "4-nitrophenyl" RELATED [ChEBI] synonym: "4-nitrophenyl group" RELATED [ChEBI] synonym: "p-nitrophenyl" RELATED [ChEBI] xref: PMID:15267227 {source="Europe PMC"} is_a: CHEBI:33249 ! organyl group relationship: is_substituent_group_from CHEBI:27798 ! nitrobenzene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.10150" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1C=C(C=CC1*)[N+]([O-])=O" xsd:string [Term] id: CHEBI:616459 name: carbamimidoylazanium namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:35359 ! carboxamidine relationship: is_conjugate_base_of CHEBI:30087 ! guanidinium [Term] id: CHEBI:61660 name: organic sulfamate oxoanion namespace: chebi_ontology def: "An anion resulting from the removal of a proton from an organic sulfamic acid group." [] subset: 3_STAR synonym: "an organic sulfamic acid anion" RELATED [ChEBI] synonym: "organic sulfamic acid anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:33482 ! sulfur oxoanion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO3SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "94.07000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.95989" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S(=O)(=O)N([*])[*]" xsd:string [Term] id: CHEBI:61689 name: amino cyclitol namespace: chebi_ontology def: "Any cyclitol having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." [] subset: 3_STAR synonym: "amino cyclitols" RELATED [ChEBI] synonym: "aminocyclitol" RELATED [ChEBI] synonym: "aminocyclitols" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol [Term] id: CHEBI:61697 name: fatty acid derivative namespace: chebi_ontology def: "Any organic molecular entity derived from a fatty acid." [] subset: 3_STAR synonym: "FA derivative" RELATED [ChEBI] synonym: "FA derivatives" RELATED [ChEBI] synonym: "fatty acid derivatives" RELATED [ChEBI] is_a: CHEBI:18059 ! lipid relationship: has_functional_parent CHEBI:35366 ! fatty acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:61908 name: EC 1.14.13.39 (nitric oxide synthase) inhibitor namespace: chebi_ontology def: "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of nitric oxide synthase (EC 1.14.13.39)." [] subset: 3_STAR synonym: "EC 1.14.13.39 (nitric oxide synthase) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.13.39 inhibitor" RELATED [ChEBI] synonym: "EC 1.14.13.39 inhibitors" RELATED [ChEBI] synonym: "endothelium-derived relaxation factor-forming enzyme inhibitor" RELATED [ChEBI] synonym: "endothelium-derived relaxation factor-forming enzyme inhibitors" RELATED [ChEBI] synonym: "endothelium-derived relaxing factor synthase inhibitor" RELATED [ChEBI] synonym: "endothelium-derived relaxing factor synthase inhibitors" RELATED [ChEBI] synonym: "NADPH-diaphorase inhibitor" RELATED [ChEBI] synonym: "NADPH-diaphorase inhibitors" RELATED [ChEBI] synonym: "nitric oxide synthase (EC 1.14.13.39) inhibitor" RELATED [ChEBI] synonym: "nitric oxide synthase (EC 1.14.13.39) inhibitors" RELATED [ChEBI] synonym: "nitric oxide synthase inhibitor" RELATED [ChEBI] synonym: "nitric oxide synthase inhibitors" RELATED [ChEBI] synonym: "nitric oxide synthetase inhibitor" RELATED [ChEBI] synonym: "nitric oxide synthetase inhibitors" RELATED [ChEBI] synonym: "nitric-oxide synthetase inhibitor" RELATED [ChEBI] synonym: "nitric-oxide synthetase inhibitors" RELATED [ChEBI] synonym: "NO synthase inhibitor" RELATED [ChEBI] synonym: "NO synthase inhibitors" RELATED [ChEBI] xref: Wikipedia:Nitric_oxide_synthase is_a: CHEBI:76841 ! EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor [Term] id: CHEBI:61950 name: microtubule-stabilising agent namespace: chebi_ontology def: "Any substance that interacts with tubulin to promote polymerisation of microtubules." [] subset: 3_STAR synonym: "microtubule stabilising agent" RELATED [ChEBI] synonym: "microtubule stabilising role" RELATED [ChEBI] synonym: "microtubule stabilizing agent" RELATED [ChEBI] synonym: "microtubule stabilizing agents" RELATED [ChEBI] synonym: "microtubule stabilizing role" RELATED [SUBMITTER] synonym: "microtubule-stabilising agents" RELATED [ChEBI] synonym: "microtubule-stabilizing agent" RELATED [ChEBI] xref: PMID:11470606 {source="Europe PMC"} is_a: CHEBI:60832 ! tubulin modulator [Term] id: CHEBI:61951 name: microtubule-destabilising agent namespace: chebi_ontology def: "Any substance that interacts with tubulin to inhibit polymerisation of microtubules." [] subset: 3_STAR synonym: "microtubule destabilising agent" RELATED [ChEBI] synonym: "microtubule destabilising agents" RELATED [ChEBI] synonym: "microtubule destabilising role" RELATED [ChEBI] synonym: "microtubule destabilizing role" RELATED [SUBMITTER] synonym: "microtubule-destabilising agents" RELATED [ChEBI] synonym: "microtubule-destabilizing agent" RELATED [ChEBI] synonym: "microtubule-destabilizing agents" RELATED [ChEBI] xref: PMID:17099073 {source="Europe PMC"} is_a: CHEBI:60832 ! tubulin modulator is_a: CHEBI:64911 ! antimitotic [Term] id: CHEBI:61966 name: metabotropic glutamate receptor agonist namespace: chebi_ontology def: "An agonist that selectively binds to and activates a metabotropic glutamate receptor." [] subset: 3_STAR synonym: "metabotropic glutamate receptor agonists" RELATED [ChEBI] synonym: "mGluRs agonist" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:62031 name: polar amino acid zwitterion namespace: chebi_ontology def: "Zwitterionic form of a polar amino acid having an anionic carboxy group and a protonated amino group." [] subset: 2_STAR synonym: "a polar amino acid" RELATED [UniProt] xref: MetaCyc:Polar-amino-acids {source="SUBMITTER"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:26167 ! polar amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C([O-])=O)(*)[NH3+]" xsd:string [Term] id: CHEBI:62049 name: acyl donor namespace: chebi_ontology def: "Any donor that can transfer acyl groups between molecular entities." [] subset: 3_STAR xref: PMID:16100120 {source="Europe PMC"} xref: PMID:19052863 {source="Europe PMC"} is_a: CHEBI:17891 ! donor [Term] id: CHEBI:62071 name: 2-cis-abscisate namespace: chebi_ontology alt_id: CHEBI:49196 def: "A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3." [] subset: 3_STAR synonym: "2-cis-abscisate anion" RELATED [ChEBI] synonym: "2-cis-abscisate(1-)" RELATED [ChEBI] synonym: "2-cis-abscisic acid anion" RELATED [ChEBI] synonym: "abscisate" RELATED [ChEBI] synonym: "abscisate anion" RELATED [ChEBI] synonym: "abscisate(1-)" RELATED [ChEBI] synonym: "abscisic acid anion" RELATED [ChEBI] is_a: CHEBI:62432 ! abscisates relationship: is_conjugate_base_of CHEBI:22152 ! 2-cis-abscisic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H19O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLIDBLDQVAYHNE-LXGGSRJLSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.30900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.12888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" xsd:string [Term] id: CHEBI:62081 name: 1,1-diunsubstituted alkanesulfonate namespace: chebi_ontology def: "An alkanesulfonate in which the carbon at position 1 is attached to at least two hydrogens." [] subset: 3_STAR synonym: "1,1-di-unsubstituted alkanesulfonate" RELATED [ChEBI] synonym: "1,1-di-unsubstituted alkanesulfonates" RELATED [ChEBI] synonym: "1,1-diunsubstituted alkanesulfonates" RELATED [ChEBI] xref: KEGG:C15521 xref: MetaCyc:Alkanesulfonates is_a: CHEBI:134249 ! alkanesulfonate oxoanion relationship: has_role CHEBI:35703 ! xenobiotic 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 "94.09000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "93.97246" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([H])([*])S([O-])(=O)=O" xsd:string [Term] id: CHEBI:62215 name: allelochemical namespace: chebi_ontology def: "A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory." [] subset: 3_STAR synonym: "allelochemicals" RELATED [ChEBI] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:62431 name: abscisic acids namespace: chebi_ontology def: "Any apo carotenoid sesquiterpenoid that is 3-methylpenta-2,4-dienoic acid substituted at position 5 by a 1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl group and in which the acyclic double bond between positions 4 and 5 has E-configuration." [] subset: 3_STAR synonym: "(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "abscisic acid" RELATED [ChEBI] is_a: CHEBI:134397 ! tertiary allylic alcohol is_a: CHEBI:36758 ! apo carotenoid sesquiterpenoid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:62432 ! abscisates property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H20O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLIDBLDQVAYHNE-FEGZXCSJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.31690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.13616" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C(O)=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" xsd:string [Term] id: CHEBI:62432 name: abscisates namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids." [] subset: 3_STAR synonym: "abscisate" RELATED [UniProt] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:62431 ! abscisic acids property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H19O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7?" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JLIDBLDQVAYHNE-FEGZXCSJSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.30900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.12888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(C([O-])=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" xsd:string [Term] id: CHEBI:62488 name: signalling molecule namespace: chebi_ontology def: "A molecular messenger in which the molecule is specifically involved in transmitting information between cells. Such molecules are released from the cell sending the signal, cross over the gap between cells by diffusion, and interact with specific receptors in another cell, triggering a response in that cell by activating a series of enzyme controlled reactions which lead to changes inside the cell." [] subset: 3_STAR synonym: "signal molecule" RELATED [ChEBI] synonym: "signal molecules" RELATED [ChEBI] synonym: "signaling molecule" RELATED [ChEBI] synonym: "signaling molecules" RELATED [ChEBI] synonym: "signalling molecules" RELATED [ChEBI] is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:62499 name: methyl-branched fatty acid namespace: chebi_ontology def: "Any branched-chain fatty acid containing methyl branches only." [] subset: 3_STAR synonym: "methyl-branched fatty acids" RELATED [ChEBI] xref: PMID:17030019 {source="Europe PMC"} xref: PMID:19747846 {source="Europe PMC"} xref: PMID:19933331 {source="SUBMITTER"} is_a: CHEBI:35819 ! branched-chain fatty acid relationship: is_conjugate_acid_of CHEBI:67013 ! methyl-branched fatty acid anion [Term] id: CHEBI:62501 name: folate(2-) namespace: chebi_ontology def: "The dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety." [] subset: 3_STAR synonym: "folate" RELATED [UniProt] synonym: "folate" RELATED [MetaCyc] synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "pteroyl-L-glutamate" RELATED [ChEBI] synonym: "pteroyl-L-monoglutamate" RELATED [ChEBI] synonym: "pteroylglutamate" RELATED [ChEBI] xref: MetaCyc:CPD-12826 {source="SUBMITTER"} xref: PMCID:PMC8181341 {source="Europe PMC"} xref: PMID:34051149 {source="Europe PMC"} is_a: CHEBI:28965 ! dicarboxylic acid dianion is_a: CHEBI:67011 ! folates relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:27470 ! folic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H17N7O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVBPIULPVIDEAO-LBPRGKRZSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "439.38160" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "439.12513" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1" xsd:string [Term] id: CHEBI:62607 name: arsonium ion namespace: chebi_ontology def: "Arsonium, AsH4(+), and derivatives formed by substitution by univalent groups." [] subset: 3_STAR synonym: "arsonium ions" RELATED [ChEBI] is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:33702 ! polyatomic cation [Term] id: CHEBI:62608 name: EC 4.2.1.3 (aconitate hydratase) inhibitor namespace: chebi_ontology def: "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the function of aconitase (EC 4.2.1.3)." [] subset: 3_STAR synonym: "2-methylaconitate hydratase inhibitor" RELATED [ChEBI] synonym: "2-methylaconitate hydratase inhibitors" RELATED [ChEBI] synonym: "4.2.1.3 inhibitor" RELATED [ChEBI] synonym: "4.2.1.3 inhibitors" RELATED [ChEBI] synonym: "AcnB inhibitor" RELATED [ChEBI] synonym: "AcnB inhibitors" RELATED [ChEBI] synonym: "aconitase inhibitor" RELATED [ChEBI] synonym: "aconitase inhibitors" RELATED [ChEBI] synonym: "aconitate hydratase (EC 4.2.1.3) inhibitor" RELATED [ChEBI] synonym: "aconitate hydratase (EC 4.2.1.3) inhibitors" RELATED [ChEBI] synonym: "aconitate hydratase inhibitor" RELATED [ChEBI] synonym: "aconitate hydratase inhibitors" RELATED [ChEBI] synonym: "cis-aconitase inhibitor" RELATED [ChEBI] synonym: "cis-aconitase inhibitors" RELATED [ChEBI] synonym: "citrate hydro-lyase inhibitor" RELATED [ChEBI] synonym: "citrate hydro-lyase inhibitors" RELATED [ChEBI] synonym: "citrate(isocitrate) hydro-lyase (cis-aconitate-forming) inhibitor" RELATED [ChEBI] synonym: "citrate(isocitrate) hydro-lyase (cis-aconitate-forming) inhibitors" RELATED [ChEBI] synonym: "citrate(isocitrate) hydro-lyase inhibitor" RELATED [ChEBI] synonym: "citrate(isocitrate) hydro-lyase inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.3 (aconitate hydratase) inhibitors" RELATED [ChEBI] is_a: CHEBI:76907 ! EC 4.2.1.* (hydro-lyases) inhibitor [Term] id: CHEBI:62643 name: anionic phospholipid namespace: chebi_ontology def: "Any organophosphate oxoanion that is a negatively charged phospholipid, e.g. phosphatidylserine(1-), phosphatidate(2-), phosphatidylglycerol(1-)." [] subset: 3_STAR synonym: "anionic phospholipids" RELATED [ChEBI] synonym: "phospholipid anion" RELATED [ChEBI] synonym: "phospholipid anions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:16247 ! phospholipid [Term] id: CHEBI:62732 name: aromatic ester namespace: chebi_ontology def: "An ester where the ester linkage is bonded directly to an aromatic system." [] subset: 3_STAR synonym: "aromatic esters" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:35701 ! ester property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:62733 name: aromatic amide namespace: chebi_ontology def: "An amide in which the amide linkage is bonded directly to an aromatic system." [] subset: 3_STAR synonym: "aromatic amides" RELATED [ChEBI] is_a: CHEBI:32988 ! amide is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:62754 name: glycine receptor antagonist namespace: chebi_ontology def: "An antagonist that blocks glycine receptors." [] subset: 3_STAR synonym: "glycine receptor antagonists" RELATED [ChEBI] is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:62761 name: tyrosine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of tyrosine at the amino group or the carboxy group, any substitution of phenyl hydrogens, or from the replacement of any hydrogen of tyrosine by a heteroatom. The definition normally excludes peptides containing tyrosine residues." [] subset: 3_STAR synonym: "tyrosine derivatives" RELATED [ChEBI] is_a: CHEBI:25985 ! phenylalanine derivative relationship: has_functional_parent CHEBI:18186 ! tyrosine [Term] id: CHEBI:62764 name: reactive nitrogen species namespace: chebi_ontology def: "A family of nitrogen molecular entities which are highly reactive and derived from nitric oxide (.NO) and superoxide (O2.(-)) produced via the enzymatic activity of inducible nitric oxide synthase 2 (NOS2) and NADPH oxidase respectively." [] subset: 3_STAR synonym: "RNI" RELATED [SUBMITTER] synonym: "RNS" RELATED [SUBMITTER] xref: PMID:12076975 {source="SUBMITTER"} xref: PMID:17667957 {source="SUBMITTER"} xref: PMID:9741578 {source="SUBMITTER"} xref: Wikipedia:Reactive_nitrogen_species is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:62803 name: fuel additive namespace: chebi_ontology def: "Any additive that enhances the efficiency of fuel." [] subset: 3_STAR synonym: "fuel additives" RELATED [ChEBI] synonym: "fuel enhancer" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:62805 name: isooctane namespace: chebi_ontology def: "An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4." [] subset: 3_STAR synonym: "(CH3)2CHCH2C(CH3)3" RELATED [NIST_Chemistry_WebBook] synonym: "2,2,4-trimethylpentane" EXACT IUPAC_NAME [IUPAC] synonym: "iso-octane" RELATED [ChEBI] synonym: "Isobutyltrimethylmethane" RELATED [ChemIDplus] xref: Beilstein:1696876 {source="ChemIDplus"} xref: CAS:540-84-1 {source="ChemIDplus"} xref: CAS:540-84-1 {source="NIST Chemistry WebBook"} xref: PMID:23234386 {source="Europe PMC"} xref: Reaxys:1696876 {source="Reaxys"} xref: Wikipedia:Isooctane is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:61015 ! nephrotoxin 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 "C8H18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHTMVDHEPJAVLT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.22850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.14085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CC(C)(C)C" xsd:string [Term] id: CHEBI:62837 name: 1-oleoyl-sn-glycerol 3-phosphate namespace: chebi_ontology def: "A 1-acyl-sn-glycerol 3-phosphate having oleoyl as the 1-O-acyl group." [] subset: 3_STAR synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [LIPID_MAPS] synonym: "1-O-oleoyl-sn-glycerol 3-phosphate" RELATED [ChEBI] synonym: "1-O-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI] synonym: "1-oleoyl lysophosphatidic acid" RELATED [HMDB] synonym: "1-oleoyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI] synonym: "1-Oleoyl-sn-glycero-3-phosphate" RELATED [LIPID_MAPS] synonym: "1-oleoylglycerol 3-phosphate" RELATED [ChEBI] synonym: "1-oleyl-2-lyso-sn-glycerol 3-phosphatidic acid" RELATED [ChEBI] synonym: "1-oleyl-sn-glycerol 3-phosphate" RELATED [ChEBI] synonym: "1-oleylglycerol 3-phosphate" RELATED [ChEBI] synonym: "1-oleyllysophosphatidic acid" RELATED [HMDB] synonym: "18:1 LPA" RELATED [ChEBI] synonym: "LPA 18:1" RELATED [ChEBI] synonym: "LPA(18:1(9Z)/0:0)" RELATED [HMDB] synonym: "LPA(18:1)" RELATED [HMDB] synonym: "LPA(18:1/0:0)" RELATED [HMDB] synonym: "LPA(18:1n9/0:0)" RELATED [HMDB] synonym: "LPA(18:1w9/0:0)" RELATED [HMDB] synonym: "LysoPA(18:1(9Z)/0:0)" RELATED [HMDB] synonym: "LysoPA(18:1)" RELATED [HMDB] synonym: "LysoPA(18:1w9/0:0)" RELATED [HMDB] synonym: "Lysophosphatidic acid(18:1)" RELATED [HMDB] synonym: "Lysophosphatidic acid(18:1/0:0)" RELATED [HMDB] synonym: "Lysophosphatidic acid(18:1n9/0:0)" RELATED [HMDB] synonym: "Lysophosphatidic acid(18:1w9/0:0)" RELATED [HMDB] synonym: "Monooleylphosphatidic acid" RELATED [HMDB] synonym: "PA(18:1/0:0)" RELATED [LIPID_MAPS] xref: HMDB:HMDB0007855 xref: LIPID_MAPS_instance:LMGP10050008 {source="LIPID MAPS"} xref: PMID:10779388 {source="Europe PMC"} xref: PMID:16651401 {source="Europe PMC"} xref: PMID:17887800 {source="Europe PMC"} xref: PMID:18006645 {source="Europe PMC"} xref: PMID:20005724 {source="Europe PMC"} xref: PMID:20118541 {source="Europe PMC"} xref: PMID:21392506 {source="Europe PMC"} xref: PMID:25584012 {source="Europe PMC"} xref: PMID:9855625 {source="Europe PMC"} xref: Reaxys:8172316 {source="Reaxys"} is_a: CHEBI:16975 ! 1-acyl-sn-glycerol 3-phosphate relationship: is_conjugate_acid_of CHEBI:74544 ! 1-oleoyl-sn-glycero-3-phosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H41O7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRGQSWVCFNIUNZ-GDCKJWNLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "436.51980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "436.25899" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O" xsd:string [Term] id: CHEBI:62868 name: hepatoprotective agent namespace: chebi_ontology def: "Any compound that is able to prevent damage to the liver." [] subset: 3_STAR synonym: "antihepatotoxic agent" RELATED [ChEBI] synonym: "hepatoprotective agents" RELATED [ChEBI] synonym: "hepatoprotector" RELATED [ChEBI] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:62872 name: EC 1.2.3.1 (aldehyde oxidase) inhibitor namespace: chebi_ontology def: "An EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor which interferes with the action of aldehyde oxidase (EC 1.2.3.1)." [] subset: 3_STAR synonym: "aldehyde oxidase (EC 1.2.3.1) inhibitor" RELATED [ChEBI] synonym: "aldehyde oxidase (EC 1.2.3.1) inhibitors" RELATED [ChEBI] synonym: "aldehyde oxidase inhibitor" RELATED [ChEBI] synonym: "aldehyde oxidase inhibitors" RELATED [ChEBI] synonym: "aldehyde:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "aldehyde:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "EC 1.2.3.1 (aldehyde oxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.2.3.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.2.3.1 inhibitors" RELATED [ChEBI] synonym: "quinoline oxidase inhibitor" RELATED [ChEBI] synonym: "quinoline oxidase inhibitors" RELATED [ChEBI] synonym: "retinal oxidase inhibitor" RELATED [ChEBI] synonym: "retinal oxidase inhibitors" RELATED [ChEBI] synonym: "retinoic acid synthase inhibitor" RELATED [ChEBI] synonym: "retinoic acid synthase inhibitors" RELATED [ChEBI] xref: Wikipedia:Aldehyde_oxidase is_a: CHEBI:76853 ! EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor [Term] id: CHEBI:62889 name: organic diphosphate namespace: chebi_ontology def: "An organic phosphate ester formed by condensation of diphosphoric acid with one or more alcohols." [] subset: 3_STAR synonym: "organic diphosphates" RELATED [ChEBI] synonym: "organic pyrophosphate" RELATED [ChEBI] synonym: "organic pyrophosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate [Term] id: CHEBI:62913 name: EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of a NAD(+) ADP-ribosyltransferase (EC 2.4.2.30)." [] subset: 3_STAR synonym: "ADP-ribosyltransferase (polymerising) inhibitor" RELATED [ChEBI] synonym: "ADP-ribosyltransferase (polymerising) inhibitors" RELATED [ChEBI] synonym: "ADP-ribosyltransferase (polymerizing) inhibitor" RELATED [ChEBI] synonym: "ADP-ribosyltransferase (polymerizing) inhibitors" RELATED [ChEBI] synonym: "EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.4.2.30 inhibitor" RELATED [ChEBI] synonym: "EC 2.4.2.30 inhibitors" RELATED [ChEBI] synonym: "NAD(+) ADP-ribosyltransferase (EC 2.4.2.30) inhibitor" RELATED [ChEBI] synonym: "NAD(+) ADP-ribosyltransferase (EC 2.4.2.30) inhibitors" RELATED [ChEBI] synonym: "NAD(+) ADP-ribosyltransferase inhibitor" RELATED [ChEBI] synonym: "NAD(+) ADP-ribosyltransferase inhibitors" RELATED [ChEBI] synonym: "NAD(+):poly(adenosine-diphosphate-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitor" RELATED [ChEBI] synonym: "NAD(+):poly(adenosine-diphosphate-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitors" RELATED [ChEBI] synonym: "NAD(+):poly(ADP-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitor" RELATED [ChEBI] synonym: "NAD(+):poly(ADP-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitors" RELATED [ChEBI] synonym: "PARP" RELATED [ChEBI] synonym: "PARPs" RELATED [ChEBI] synonym: "poly(adenosine diphosphate ribose) polymerase inhibitor" RELATED [ChEBI] synonym: "poly(adenosine diphosphate ribose) polymerase inhibitors" RELATED [ChEBI] synonym: "poly(ADP-ribose) polymerase inhibitor" RELATED [ChEBI] synonym: "poly(ADP-ribose) polymerase inhibitors" RELATED [ChEBI] synonym: "poly(ADP-ribose) synthase inhibitor" RELATED [ChEBI] synonym: "poly(ADP-ribose) synthase inhibitors" RELATED [ChEBI] synonym: "poly(ADP-ribose) synthetase inhibitor" RELATED [ChEBI] synonym: "poly(ADP-ribose) synthetase inhibitors" RELATED [ChEBI] xref: Wikipedia:PARP_inhibitor is_a: CHEBI:76790 ! EC 2.4.2.* (pentosyltransferase) inhibitor [Term] id: CHEBI:62920 name: icosatetraenoate namespace: chebi_ontology alt_id: CHEBI:78071 def: "A polyunsaturated fatty acid anion that is the conjugate base of icosatetraenoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3." [] subset: 3_STAR synonym: "eicosatetraenoate" RELATED [ChEBI] synonym: "eicosatetranoates" RELATED [ChEBI] synonym: "eicosatetranoic acid anion" RELATED [ChEBI] synonym: "eicosatetranoic acid anions" RELATED [ChEBI] synonym: "icosatetranoate" RELATED [ChEBI] synonym: "icosatetranoates" RELATED [ChEBI] synonym: "icosatetranoic acid anion" RELATED [ChEBI] synonym: "icosatetranoic acid anions" RELATED [ChEBI] is_a: CHEBI:57560 ! long-chain fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:36033 ! icosatetraenoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H31O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "303.45894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "303.23241" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string [Term] id: CHEBI:62932 name: mycophenolate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid." [] subset: 3_STAR synonym: "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate" EXACT IUPAC_NAME [IUPAC] synonym: "mycophenolate" EXACT [UniProt] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:168396 ! mycophenolic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H19O6" 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)/p-1/b9-4+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPNSFSBZBAHARI-RUDMXATFSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "319.32920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.11871" 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:62937 name: icosanoid anion namespace: chebi_ontology def: "The carboxylic acid anion that is the conjugate base of an icosanoid, formed when the carboxy group is deprotonated." [] subset: 3_STAR synonym: "eicosanoid anion" RELATED [ChEBI] synonym: "eicosanoid anions" RELATED [ChEBI] synonym: "icosanoid anion" EXACT [ChEBI] synonym: "icosanoid anions" RELATED [ChEBI] is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:23899 ! icosanoid [Term] id: CHEBI:62943 name: prostanoid anion namespace: chebi_ontology def: "An icosanoid anion that is the conjugate base of a prostanoid." [] subset: 3_STAR synonym: "prostanoid anions" RELATED [ChEBI] is_a: CHEBI:2580 ! unsaturated fatty acid anion is_a: CHEBI:62937 ! icosanoid anion relationship: is_conjugate_base_of CHEBI:26347 ! prostanoid [Term] id: CHEBI:62980 name: homoserinate namespace: chebi_ontology def: "An alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine." [] subset: 3_STAR synonym: "2-amino-4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-amino-4-hydroxybutyrate" RELATED [ChEBI] synonym: "homoserine anion" RELATED [ChEBI] synonym: "homoserine(1-)" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:30653 ! homoserine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8NO3" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UKAUYVFTDYCKQA-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.11120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.05097" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCO)C([O-])=O" xsd:string [Term] id: CHEBI:62995 name: 2-methylpentane-2,4-diol namespace: chebi_ontology def: "A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane)." [] subset: 3_STAR synonym: "1,1,3-trimethyl-1,3-propanediol" RELATED [ChEBI] synonym: "1,1,3-Trimethyltrimethylenediol" RELATED [ChemIDplus] synonym: "1,3,3-trimethyl-1,3-propanediol" RELATED [ChEBI] synonym: "1,3-dimethyl-3-hydroxybutanol" RELATED [ChEBI] synonym: "2,4-Dihydroxy-2-methylpentane" RELATED [ChemIDplus] synonym: "2-Methyl pentane-2,4-diol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Methyl-2,4-pentandiol" RELATED [NIST_Chemistry_WebBook] synonym: "2-Methyl-2,4-pentanediol" RELATED [ChemIDplus] synonym: "2-methylpentane-2,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Methyl-2,4-pentanediol" RELATED [ChemIDplus] synonym: "alpha,alpha,alpha'-trimethyltrimethylene glycol" RELATED [ChemIDplus] synonym: "Hexylene glycol" RELATED [ChemIDplus] synonym: "MPD" RELATED [SUBMITTER] xref: Beilstein:1098298 {source="ChemIDplus"} xref: CAS:107-41-5 {source="NIST Chemistry WebBook"} xref: CAS:107-41-5 {source="ChemIDplus"} xref: Patent:WO2010048675 xref: PMID:14524450 {source="Europe PMC"} xref: PMID:20185893 {source="Europe PMC"} xref: PMID:2529099 {source="Europe PMC"} xref: PMID:886995 {source="Europe PMC"} xref: PPDB:1315 xref: Reaxys:1098298 {source="Reaxys"} xref: Wikipedia:2-Methyl-2\,4-pentanediol is_a: CHEBI:13643 ! glycol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SVTBMSDMJJWYQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.17420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)CC(C)(C)O" xsd:string [Term] id: CHEBI:63046 name: emulsifier namespace: chebi_ontology def: "The chemical role played by a substance that stabilizes an emulsion by increasing its kinetic stability." [] subset: 3_STAR synonym: "emulgent" RELATED [ChEBI] synonym: "emulgents" RELATED [ChEBI] synonym: "emulsifiers" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:63047 name: food emulsifier namespace: chebi_ontology def: "A food additive used to form or maintain a uniform emulsion of two (or more) phases in a food." [] subset: 3_STAR synonym: "food emulsifiers" RELATED [ChEBI] is_a: CHEBI:63046 ! emulsifier is_a: CHEBI:64047 ! food additive [Term] id: CHEBI:63048 name: 1,3-thiazolium cation namespace: chebi_ontology def: "An organic cation resulting from protonation or quaternisation at the 3-position of any 1,3-thiazole." [] subset: 3_STAR synonym: "1,3-thiazolium cations" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:38418 ! 1,3-thiazoles property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:63056 name: zinc cation namespace: chebi_ontology def: "Any zinc ion that is positively charged." [] subset: 3_STAR synonym: "zinc cations" RELATED [ChEBI] is_a: CHEBI:27365 ! zinc ion is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:63062 name: aluminium cation namespace: chebi_ontology def: "An aluminium atom having a positive net electric charge." [] subset: 3_STAR synonym: "Al cation" RELATED [ChEBI] synonym: "Al cations" RELATED [ChEBI] synonym: "aluminium cations" RELATED [ChEBI] is_a: CHEBI:25213 ! metal cation is_a: CHEBI:60272 ! aluminium ion [Term] id: CHEBI:63063 name: cadmium cation namespace: chebi_ontology def: "A transition element cation where the metal is specifed as cadmium." [] subset: 3_STAR synonym: "cadmium cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:63070 name: beta-alaninate namespace: chebi_ontology def: "A beta-amino-acid anion that is the conjugate base of beta-alanine." [] subset: 3_STAR synonym: "3-aminopropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "beta-alaninate anion" RELATED [ChEBI] synonym: "beta-alaninate(1-)" RELATED [ChEBI] xref: Reaxys:3536336 {source="Reaxys"} is_a: CHEBI:49095 ! beta-amino-acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:16958 ! beta-alanine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO2" 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)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UCMIRNVEIXFBKS-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "88.08520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.04040" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCC([O-])=O" xsd:string [Term] id: CHEBI:63114 name: sphingosine-1-phosphate receptor agonist namespace: chebi_ontology alt_id: CHEBI:63172 def: "An agonist that binds to and activates sphingosine 1-phosphate receptors." [] subset: 3_STAR synonym: "EDG receptor agonist" RELATED [ChEBI] synonym: "S1P receptor agonist" RELATED [ChEBI] synonym: "S1P receptor agonists" RELATED [ChEBI] synonym: "SIP agonist" RELATED [ChEBI] synonym: "SIP agonists" RELATED [ChEBI] synonym: "sphingosine 1-phosphate receptor agonist" RELATED [ChEBI] synonym: "sphingosine 1-phosphate receptor agonists" RELATED [ChEBI] synonym: "sphingosine-1-phosphate receptor agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:63131 name: EDTA(3-) namespace: chebi_ontology def: "A tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA)." [] subset: 3_STAR synonym: "2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35754 ! tetracarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:42191 ! EDTA(4-) relationship: is_conjugate_base_of CHEBI:64755 ! EDTA(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H13N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCXVZYZYPLLWCC-UHFFFAOYSA-K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "289.21880" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "289.06884" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" xsd:string [Term] id: CHEBI:63158 name: EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of mitochondrial carnitine O-palmitoyltransferase (EC 2.3.1.21)." [] subset: 3_STAR synonym: "acylcarnitine transferase inhibitor" RELATED [ChEBI] synonym: "acylcarnitine transferase inhibitors" RELATED [ChEBI] synonym: "carnitine O-palmitoyltransferase (EC 2.3.1.21) inhibitor" RELATED [ChEBI] synonym: "carnitine O-palmitoyltransferase (EC 2.3.1.21) inhibitors" RELATED [ChEBI] synonym: "carnitine O-palmitoyltransferase inhibitor" RELATED [ChEBI] synonym: "carnitine O-palmitoyltransferase inhibitors" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase II inhibitor" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase II inhibitors" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase inhibitor" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase inhibitors" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase-1 inhibitor" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase-1 inhibitors" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase-A inhibitor" RELATED [ChEBI] synonym: "carnitine palmitoyltransferase-A inhibitors" RELATED [ChEBI] synonym: "CPT I (outer membrane carnitine palmitoyl transferase) inhibitor" RELATED [ChEBI] synonym: "CPT I (outer membrane carnitine palmitoyl transferase) inhibitors" RELATED [ChEBI] synonym: "CPT inhibitor" RELATED [ChEBI] synonym: "CPT inhibitors" RELATED [ChEBI] synonym: "CPT-A inhibitor" RELATED [ChEBI] synonym: "CPT-A inhibitors" RELATED [ChEBI] synonym: "CPT-B inhibitor" RELATED [ChEBI] synonym: "CPT-B inhibitors" RELATED [ChEBI] synonym: "CPTi inhibitor" RELATED [ChEBI] synonym: "CPTi inhibitors" RELATED [ChEBI] synonym: "CPTo inhibitor" RELATED [ChEBI] synonym: "CPTo inhibitors" RELATED [ChEBI] synonym: "CTP-1 inhibitor" RELATED [ChEBI] synonym: "CTP-1 inhibitors" RELATED [ChEBI] synonym: "EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.3.1.21 inhibitor" RELATED [ChEBI] synonym: "EC 2.3.1.21 inhibitors" RELATED [ChEBI] synonym: "L-carnitine palmitoyltransferase inhibitor" RELATED [ChEBI] synonym: "L-carnitine palmitoyltransferase inhibitors" RELATED [ChEBI] synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitor" RELATED [ChEBI] synonym: "mitochondrial carnitine palmitoyltransferase-1 inhibitors" RELATED [ChEBI] synonym: "outer malonyl-CoA inhibitable carnitine palmitoyltransferase inhibitor" RELATED [ChEBI] synonym: "outer malonyl-CoA inhibitable carnitine palmitoyltransferase inhibitors" RELATED [ChEBI] synonym: "palmitoyl-CoA:L-carnitine O-palmitoyltransferase inhibitor" RELATED [ChEBI] synonym: "palmitoyl-CoA:L-carnitine O-palmitoyltransferase inhibitors" RELATED [ChEBI] synonym: "palmitoylcarnitine transferase inhibitor" RELATED [ChEBI] synonym: "palmitoylcarnitine transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76878 ! EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor [Term] id: CHEBI:63161 name: glycosyl compound namespace: chebi_ontology def: "A carbohydrate derivative arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to an oxygen, carbon, nitrogen or sulfur atom of a separate entity." [] subset: 3_STAR synonym: "glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:63299 ! carbohydrate derivative property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:63165 name: ribonucleoside monophosphate oxoanion namespace: chebi_ontology def: "An organophosphate oxoanion resulting from deprotonation of at least one of the acidic hydroxy groups from the phosphate moiety of a ribonucleoside monophosphate." [] subset: 3_STAR synonym: "ribonucleoside monophosphate oxoanions" RELATED [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:63171 name: mononitrotoluene namespace: chebi_ontology def: "A nitrotoluene bearing a single nitro substituent at any position. A \"closed class\"." [] subset: 3_STAR synonym: "mononitrotoluenes" RELATED [ChEBI] xref: Wikipedia:Mononitrotoluene is_a: CHEBI:25566 ! nitrotoluene [Term] id: CHEBI:63173 name: T-cell proliferation inhibitor namespace: chebi_ontology def: "An inhibitor that interferes with the process of T-cell proliferation." [] subset: 3_STAR synonym: "T-cell proliferation inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:63247 name: reducing agent namespace: chebi_ontology def: "The element or compound in a reduction-oxidation (redox) reaction that donates an electron to another species." [] subset: 3_STAR synonym: "reducer" RELATED [ChEBI] synonym: "reducers" RELATED [ChEBI] synonym: "reducing agents" RELATED [ChEBI] synonym: "reductant" RELATED [ChEBI] synonym: "reductants" RELATED [ChEBI] xref: Wikipedia:Reducing_agent is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:63248 name: oxidising agent namespace: chebi_ontology def: "A substance that removes electrons from another reactant in a redox reaction." [] subset: 3_STAR synonym: "oxidant" RELATED [ChEBI] synonym: "oxidants" RELATED [ChEBI] synonym: "oxidiser" RELATED [ChEBI] synonym: "oxidisers" RELATED [ChEBI] synonym: "oxidising agents" RELATED [ChEBI] synonym: "oxidizer" RELATED [ChEBI] synonym: "oxidizers" RELATED [ChEBI] synonym: "oxidizing agent" RELATED [ChEBI] synonym: "oxidizing agents" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:63299 name: carbohydrate derivative namespace: chebi_ontology def: "Any organooxygen compound derived from a carbohydrate by replacement of one or more hydroxy group(s) by an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds." [] subset: 3_STAR synonym: "carbohydrate derivatives" RELATED [ChEBI] synonym: "derivatised carbohydrate" RELATED [ChEBI] synonym: "derivatised carbohydrates" RELATED [ChEBI] synonym: "derivatized carbohydrate" RELATED [ChEBI] synonym: "derivatized carbohydrates" RELATED [ChEBI] is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives relationship: has_functional_parent CHEBI:16646 ! carbohydrate property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:63317 name: barium chloride namespace: chebi_ontology def: "The inorganic dichloride salt of barium." [] subset: 3_STAR synonym: "BaCl2" RELATED [MetaCyc] synonym: "barium dichloride" EXACT IUPAC_NAME [IUPAC] xref: CAS:10361-37-2 {source="ChemIDplus"} xref: CAS:10361-37-2 {source="NIST Chemistry WebBook"} xref: MetaCyc:CPD0-1592 xref: PMID:21601246 {source="Europe PMC"} xref: Reaxys:1209229 {source="Reaxys"} xref: Reaxys:8128158 {source="Reaxys"} xref: Wikipedia:Barium_chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:63320 ! barium salt relationship: has_role CHEBI:50509 ! potassium channel blocker property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "BaCl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WDIHJSXYQDMJHN-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "208.23300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "207.84295" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].[Cl-].[Ba++]" xsd:string [Term] id: CHEBI:63320 name: barium salt namespace: chebi_ontology def: "An alkaline earth salt that has barium(2+) as the cation." [] subset: 3_STAR synonym: "barium salts" RELATED [ChEBI] is_a: CHEBI:36364 ! alkaline earth salt is_a: CHEBI:37133 ! barium molecular entity [Term] id: CHEBI:63332 name: EC 3.1.3.1 (alkaline phosphatase) inhibitor namespace: chebi_ontology def: "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of alkaline phosphatase (EC 3.1.3.1)." [] subset: 3_STAR synonym: "alkaline phenyl phosphatase inhibitor" RELATED [ChEBI] synonym: "alkaline phenyl phosphatase inhibitors" RELATED [ChEBI] synonym: "alkaline phosphatase (EC 3.1.3.1) inhibitor" RELATED [ChEBI] synonym: "alkaline phosphatase (EC 3.1.3.1) inhibitors" RELATED [ChEBI] synonym: "alkaline phosphatase inhibitor" RELATED [ChEBI] synonym: "alkaline phosphatase inhibitors" RELATED [ChEBI] synonym: "alkaline phosphohydrolase inhibitor" RELATED [ChEBI] synonym: "alkaline phosphohydrolase inhibitors" RELATED [ChEBI] synonym: "alkaline phosphomonoesterase inhibitor" RELATED [ChEBI] synonym: "alkaline phosphomonoesterase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.1 (alkaline phosphatase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.1 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.3.1 inhibitors" RELATED [ChEBI] synonym: "glycerophosphatase inhibitor" RELATED [ChEBI] synonym: "glycerophosphatase inhibitors" RELATED [ChEBI] synonym: "orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitor" RELATED [ChEBI] synonym: "orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitors" RELATED [ChEBI] synonym: "phosphate-monoester phosphohydrolase (alkaline optimum) inhibitor" RELATED [ChEBI] synonym: "phosphate-monoester phosphohydrolase (alkaline optimum) inhibitors" RELATED [ChEBI] synonym: "phosphomonoesterase inhibitor" RELATED [ChEBI] synonym: "phosphomonoesterase inhibitors" RELATED [ChEBI] xref: Wikipedia:Alkaline_phosphatase is_a: CHEBI:76775 ! EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor [Term] id: CHEBI:63353 name: disaccharide derivative namespace: chebi_ontology def: "A carbohydrate derivative that is formally obtained from a disaccharide." [] subset: 3_STAR synonym: "disaccharide derivatives" RELATED [ChEBI] is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:36233 ! disaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:63367 name: monosaccharide derivative namespace: chebi_ontology def: "A carbohydrate derivative that is formally obtained from a monosaccharide." [] subset: 3_STAR synonym: "monosaccharide derivatives" RELATED [ChEBI] is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:35381 ! monosaccharide [Term] id: CHEBI:63409 name: pentose derivative namespace: chebi_ontology def: "A monosaccharide derivative that is formally obtained from a pentose." [] subset: 3_STAR synonym: "pentose derivatives" RELATED [ChEBI] is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_functional_parent CHEBI:25901 ! pentose [Term] id: CHEBI:63423 name: alditol derivative namespace: chebi_ontology def: "A carbohydrate derivative that is formally obtained from an alditol." [] subset: 3_STAR synonym: "alditol derivatives" RELATED [ChEBI] is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:17522 ! alditol [Term] id: CHEBI:63470 name: sulfur-containing amino-acid anion namespace: chebi_ontology def: "A sulfur-containing amino acid whose alpha-carboxylic acid group is ionized (not protonated)." [] subset: 3_STAR synonym: "sulfur-containing amino-acid anions" RELATED [ChEBI] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:26834 ! sulfur-containing amino acid [Term] id: CHEBI:63471 name: branched-chain amino-acid anion namespace: chebi_ontology def: "A branched-chain amino acid whose alpha-carboxylic acid group is ionized." [] subset: 3_STAR synonym: "branched-chain amino-acid anions" RELATED [ChEBI] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:22918 ! branched-chain amino acid [Term] id: CHEBI:63473 name: aromatic amino-acid anion namespace: chebi_ontology def: "An aromatic amino acid whose alpha-carboxylic acid group is ionized (non-protonated)." [] subset: 3_STAR synonym: "aromatic amino-acid anions" RELATED [ChEBI] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:33856 ! aromatic amino acid [Term] id: CHEBI:63477 name: iodothyroninate namespace: chebi_ontology def: "An iodothyronine whose alpha carboxylic acid group of the tyrosine is ionized (not protonated)." [] subset: 3_STAR synonym: "iodothyroninates" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: is_conjugate_base_of CHEBI:24864 ! iodothyronine [Term] id: CHEBI:63490 name: explosive namespace: chebi_ontology def: "A substance capable of undergoing rapid and highly exothermic decomposition." [] subset: 3_STAR synonym: "explosive compound" RELATED [ChEBI] synonym: "explosive compounds" RELATED [ChEBI] synonym: "explosive material" RELATED [ChEBI] synonym: "explosives" RELATED [ChEBI] synonym: "explosives chemical" RELATED [ChEBI] synonym: "explosives chemicals" RELATED [ChEBI] xref: Wikipedia:Explosive_material is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:63526 name: platinum cation namespace: chebi_ontology def: "A transition element cation that is a form of platinum having had electrons removed resulting in the 2+, 3+, or 4+ cation." [] subset: 3_STAR synonym: "platinum cations" RELATED [ChEBI] synonym: "Pt(n+)" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:49202 ! elemental platinum [Term] id: CHEBI:63534 name: monoamine namespace: chebi_ontology def: "An aralylamino compound which contains one amino group connected to an aromatic ring by a two-carbon chain. Monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes." [] subset: 3_STAR synonym: "monoamines" RELATED [ChEBI] synonym: "naturally occurring monoamine" RELATED [ChEBI] synonym: "naturally occurring monoamines" RELATED [ChEBI] xref: PMID:21822758 {source="Europe PMC"} xref: PMID:21993877 {source="Europe PMC"} xref: PMID:22005599 {source="Europe PMC"} xref: PMID:22082101 {source="Europe PMC"} xref: PMID:22153577 {source="Europe PMC"} xref: PMID:22213370 {source="Europe PMC"} xref: PMID:22218931 {source="Europe PMC"} xref: PMID:22342987 {source="Europe PMC"} xref: PMID:22371656 {source="Europe PMC"} is_a: CHEBI:64365 ! aralkylamino compound [Term] id: CHEBI:63578 name: iopromide namespace: chebi_ontology alt_id: CHEBI:31712 def: "A dicarboxylic acid diamide that consists of N-methylisophthalamide bearing three iodo substituents at positions 2, 4 and 6, a methoxyacetyl substituent at position 5 and two 2,3-dihydroxypropyl groups attached to the amide nitrogens. A water soluble x-ray contrast agent for intravascular administration." [] subset: 3_STAR synonym: "iopromida" RELATED INN [ChemIDplus] synonym: "iopromide" RELATED INN [KEGG_DRUG] synonym: "iopromidum" RELATED INN [ChemIDplus] synonym: "N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide" RELATED [ChemIDplus] synonym: "N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylisophthalamide" EXACT IUPAC_NAME [IUPAC] synonym: "Ultravist" RELATED BRAND_NAME [KEGG_DRUG] xref: Beilstein:7085608 {source="ChemIDplus"} xref: CAS:73334-07-3 {source="ChemIDplus"} xref: Drug_Central:1468 {source="DrugCentral"} xref: HMDB:HMDB0041910 xref: KEGG:D01893 xref: LINCS:LSM-5134 xref: Patent:DE2909439 xref: Patent:US4364921 xref: PMID:20412314 {source="Europe PMC"} xref: PMID:20890877 {source="Europe PMC"} xref: PMID:20921088 {source="Europe PMC"} xref: PMID:21039317 {source="Europe PMC"} xref: PMID:21141818 {source="Europe PMC"} xref: PMID:21159465 {source="Europe PMC"} xref: PMID:21529272 {source="Europe PMC"} xref: PMID:21545991 {source="Europe PMC"} xref: PMID:21623210 {source="Europe PMC"} xref: PMID:21877755 {source="Europe PMC"} xref: PMID:21943940 {source="Europe PMC"} xref: PMID:22028567 {source="Europe PMC"} xref: PMID:22178894 {source="Europe PMC"} xref: Reaxys:7085608 {source="Reaxys"} xref: Wikipedia:Iopromide is_a: CHEBI:35779 ! dicarboxylic acid diamide is_a: CHEBI:37142 ! organoiodine compound relationship: has_functional_parent CHEBI:17754 ! glycerol relationship: has_functional_parent CHEBI:38801 ! isophthalamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37338 ! radioopaque medium relationship: has_role CHEBI:50909 ! nephrotoxic 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 "C18H24I3N3O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DGAIEPBNLOQYER-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "791.11190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "790.86975" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I" xsd:string [Term] id: CHEBI:63580 name: ribavirin namespace: chebi_ontology alt_id: CHEBI:8840 def: "A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses." [] subset: 3_STAR synonym: "1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide" RELATED [ChemIDplus] synonym: "1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide" RELATED [ChemIDplus] synonym: "RBV" RELATED [DrugBank] synonym: "ribavirin" RELATED INN [KEGG_DRUG] synonym: "ribavirina" RELATED INN [DrugBank] synonym: "ribavirine" RELATED INN [DrugBank] synonym: "ribavirinum" RELATED INN [DrugBank] xref: Beilstein:892462 {source="ChemIDplus"} xref: CAS:36791-04-5 {source="ChemIDplus"} xref: CAS:36791-04-5 {source="KEGG DRUG"} xref: Drug_Central:2373 {source="DrugCentral"} xref: DrugBank:DB00811 xref: KEGG:D00423 xref: LINCS:LSM-5701 xref: PMID:21827730 {source="Europe PMC"} xref: PMID:22052088 {source="Europe PMC"} xref: PMID:22052220 {source="Europe PMC"} xref: PMID:22156853 {source="Europe PMC"} xref: PMID:22158703 {source="Europe PMC"} xref: PMID:22212566 {source="Europe PMC"} xref: PMID:22212568 {source="Europe PMC"} xref: PMID:22212569 {source="Europe PMC"} xref: PMID:22212572 {source="Europe PMC"} xref: PMID:22212576 {source="Europe PMC"} xref: PMID:22212579 {source="Europe PMC"} xref: PMID:22220723 {source="Europe PMC"} xref: PMID:22239498 {source="Europe PMC"} xref: PMID:22239511 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: Reaxys:892462 {source="Reaxys"} xref: Wikipedia:Ribavirin is_a: CHEBI:140324 ! primary carboxamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:62733 ! aromatic amide is_a: CHEBI:63594 ! 1-ribosyltriazole relationship: has_functional_parent CHEBI:180482 ! 1,2,4-triazole-3-carboxamide relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:59897 ! EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N4O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWUCXVSUMQZMFG-AFCXAGJDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.20470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.08077" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:63593 name: 1-glycosyltriazole namespace: chebi_ontology def: "An N-glycosyl compound that consists of any triazole having a glycosyl residue attached at position 1." [] subset: 3_STAR synonym: "1-glycosyltriazoles" RELATED [ChEBI] is_a: CHEBI:21731 ! N-glycosyl compound is_a: CHEBI:35727 ! triazoles [Term] id: CHEBI:63594 name: 1-ribosyltriazole namespace: chebi_ontology def: "A 1-glycosyltriazole in which the glycosyl residue is specified as ribosyl." [] subset: 3_STAR synonym: "1-ribosyltriazoles" RELATED [ChEBI] is_a: CHEBI:63593 ! 1-glycosyltriazole [Term] id: CHEBI:63618 name: pravastatin namespace: chebi_ontology alt_id: CHEBI:8360 def: "A carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin." [] subset: 3_STAR synonym: "(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid" RELATED [ChEBI] synonym: "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pravastatin" RELATED INN [ChemIDplus] synonym: "pravastatin acid" RELATED [ChEBI] synonym: "pravastatina" RELATED INN [ChemIDplus] synonym: "pravastatine" RELATED INN [ChemIDplus] synonym: "pravastatinum" RELATED INN [ChemIDplus] xref: CAS:81093-37-0 {source="KEGG COMPOUND"} xref: CAS:81093-37-0 {source="ChemIDplus"} xref: Drug_Central:2239 {source="DrugCentral"} xref: DrugBank:DB00175 xref: HMDB:HMDB0005022 xref: KEGG:C01844 xref: KEGG:D08410 xref: KNApSAcK:C00000565 xref: LINCS:LSM-3347 xref: PMID:21749370 {source="Europe PMC"} xref: PMID:21851379 {source="Europe PMC"} xref: PMID:25264019 {source="Europe PMC"} xref: Reaxys:4825538 {source="Reaxys"} xref: Wikipedia:Pravastatin is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:35868 ! hydroxy monocarboxylic acid is_a: CHEBI:36785 ! carbobicyclic compound is_a: CHEBI:61355 ! 3-hydroxy carboxylic acid is_a: CHEBI:87633 ! statin (semi-synthetic) relationship: has_functional_parent CHEBI:38655 ! (S)-2-methylbutyric acid relationship: has_functional_parent CHEBI:63655 ! (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_acid_of CHEBI:63660 ! pravastatin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H36O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUZYXOIXSAXUGO-PZAWKZKUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "424.52770" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "424.24610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC" xsd:string [Term] id: CHEBI:63622 name: sotalol namespace: chebi_ontology alt_id: CHEBI:9206 def: "A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias." [] subset: 3_STAR synonym: "4'-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide" RELATED [ChemIDplus] synonym: "beta-cardone" RELATED [ChemIDplus] synonym: "N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "Sotalol" EXACT [KEGG_COMPOUND] synonym: "sotalol" RELATED INN [ChemIDplus] synonym: "sotalolum" RELATED INN [ChemIDplus] xref: CAS:3930-20-9 {source="KEGG COMPOUND"} xref: CAS:3930-20-9 {source="ChemIDplus"} xref: Drug_Central:2464 {source="DrugCentral"} xref: DrugBank:DB00489 xref: HMDB:HMDB0014632 xref: KEGG:C07309 xref: KEGG:D08525 xref: LINCS:LSM-1465 xref: PMID:20562595 {source="Europe PMC"} xref: PMID:21553267 {source="Europe PMC"} xref: PMID:21854895 {source="Europe PMC"} xref: Reaxys:2380820 {source="Reaxys"} xref: Wikipedia:Sotalol is_a: CHEBI:23981 ! ethanolamines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:63647 ! sotalol(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H20N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZBMZVLHSJCTVON-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "272.36400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "272.11946" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1" xsd:string [Term] id: CHEBI:63647 name: sotalol(1+) namespace: chebi_ontology def: "An ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol." [] subset: 3_STAR synonym: "N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:6417063 {source="Reaxys"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:63622 ! sotalol property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H21N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZBMZVLHSJCTVON-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "273.37200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "273.12674" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1" xsd:string [Term] id: CHEBI:63655 name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid namespace: chebi_ontology def: "A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group." [] subset: 3_STAR synonym: "(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:134396 ! secondary allylic alcohol is_a: CHEBI:142348 ! hexahydronaphthalenes is_a: CHEBI:61355 ! 3-hydroxy carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H28O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZDADMCPDUNEBIX-CGDZNSRRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.41130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.18859" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O" xsd:string [Term] id: CHEBI:63660 name: pravastatin(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin." [] subset: 3_STAR synonym: "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate" EXACT IUPAC_NAME [IUPAC] synonym: "pravastatin" RELATED [UniProt] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:63618 ! pravastatin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H35O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TUZYXOIXSAXUGO-PZAWKZKUSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "423.51980" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "423.23883" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC" xsd:string [Term] id: CHEBI:6367 name: lamotrigine namespace: chebi_ontology def: "A member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6." [] subset: 3_STAR synonym: "3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine" RELATED [ChemIDplus] synonym: "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "Lamictal" RELATED BRAND_NAME [KEGG_DRUG] synonym: "lamotrigina" RELATED INN [ChemIDplus] synonym: "lamotrigine" RELATED INN [ChemIDplus] synonym: "lamotriginum" RELATED INN [ChemIDplus] xref: CAS:84057-84-1 {source="ChemIDplus"} xref: CAS:84057-84-1 {source="NIST Chemistry WebBook"} xref: CAS:84057-84-1 {source="KEGG DRUG"} xref: Drug_Central:1540 {source="DrugCentral"} xref: DrugBank:DB00555 xref: HMDB:HMDB0014695 xref: KEGG:D00354 xref: LINCS:LSM-4104 xref: PMID:19430925 {source="Europe PMC"} xref: PMID:20825390 {source="Europe PMC"} xref: PMID:21242744 {source="Europe PMC"} xref: Reaxys:7589268 {source="Reaxys"} xref: Wikipedia:Lamotrigine is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:39410 ! 1,2,4-triazines is_a: CHEBI:50471 ! primary arylamine relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:35477 ! antimanic drug relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35623 ! anticonvulsant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:38215 ! calcium channel blocker relationship: has_role CHEBI:60798 ! excitatory amino acid antagonist relationship: has_role CHEBI:76779 ! EC 3.4.21.26 (prolyl oligopeptidase) 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 "C9H7Cl2N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PYZRQGJRPPTADH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "256.09100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.00785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl" xsd:string [Term] id: CHEBI:63677 name: erythromycin D(1+) namespace: chebi_ontology def: "An erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3." [] subset: 3_STAR synonym: "erythromycin D" RELATED [UniProt] synonym: "erythromycin D(+1)" RELATED [ChEBI] is_a: CHEBI:64290 ! erythromycin cation relationship: is_conjugate_acid_of CHEBI:28331 ! erythromycin D property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H66NO12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CLQUUOKNEOQBSW-KEGKUKQHSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "704.90870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "704.45795" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" xsd:string [Term] id: CHEBI:63726 name: neuroprotective agent namespace: chebi_ontology def: "Any compound that can be used for the treatment of neurodegenerative disorders." [] subset: 3_STAR synonym: "neuroprotectant" RELATED [ChEBI] synonym: "neuroprotectants" RELATED [ChEBI] synonym: "neuroprotective agents" RELATED [ChEBI] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:63732 name: 1,1-diol namespace: chebi_ontology def: "Any alcohol in which two hydroxy groups are bonded to the same atom." [] subset: 3_STAR synonym: "1,1-diols" RELATED [ChEBI] synonym: "gem-diol" RELATED [ChEBI] synonym: "gem-diols" RELATED [ChEBI] synonym: "geminal diol" RELATED [ChEBI] synonym: "geminal diols" RELATED [ChEBI] is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:63733 name: aldehyde hydrate namespace: chebi_ontology def: "A 1,1-diol resulting from the formal addition of water to the carbonyl group of a aldehyde." [] subset: 3_STAR synonym: "aldehyde hydrates" RELATED [ChEBI] is_a: CHEBI:63732 ! 1,1-diol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "47.033" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "47.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(O)(O)[*]" xsd:string [Term] id: CHEBI:63794 name: retinoid X receptor agonist namespace: chebi_ontology def: "An agonist that selectively binds to and activates a retinoid X receptor." [] subset: 3_STAR synonym: "retinoid X receptor agonists" RELATED [ChEBI] xref: Wikipedia:Retinoid_X_receptor is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:63894 name: pivalate namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid." [] subset: 3_STAR synonym: "2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2,2-dimethylpropionate" RELATED [ChEBI] synonym: "alpha,alpha-dimethylpropanoate" RELATED [ChEBI] synonym: "alpha,alpha-dimethylpropionate" RELATED [ChEBI] synonym: "neopentanoate" RELATED [ChEBI] synonym: "trimethylacetate" RELATED [ChEBI] xref: Reaxys:3601483 {source="Reaxys"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:45133 ! pivalic 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/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUGYQRQAERSCNH-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "101.12380" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "101.06080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)C([O-])=O" xsd:string [Term] id: CHEBI:63921 name: 2-butoxyethanol namespace: chebi_ontology def: "A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171degreeC) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions." [] subset: 3_STAR synonym: "2-butoxyethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxyethyl n-butyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "3-oxa-1-heptanol" RELATED [ChemIDplus] synonym: "BuOCH2CH2OH" RELATED [ChEBI] synonym: "butoxyethanol" RELATED [ChemIDplus] synonym: "butyl cellosolve" RELATED [ChemIDplus] synonym: "butyl glycol" RELATED [NIST_Chemistry_WebBook] synonym: "butyl oxitol" RELATED [ChemIDplus] synonym: "ethylene glycol butyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "ethylene glycol mono-n-butyl ether" RELATED [ChemIDplus] synonym: "ethylene glycol monobutyl ether" RELATED [ChEBI] synonym: "glycol butyl ether" RELATED [ChemIDplus] synonym: "n-butoxyethanol" RELATED [ChemIDplus] synonym: "O-butyl ethylene glycol" RELATED [ChemIDplus] xref: CAS:111-76-2 {source="KEGG COMPOUND"} xref: CAS:111-76-2 {source="ChemIDplus"} xref: CAS:111-76-2 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031327 xref: KEGG:C19355 xref: Patent:US2448767 xref: PMID:15371241 {source="Europe PMC"} xref: PMID:15705494 {source="Europe PMC"} xref: PMID:22330932 {source="Europe PMC"} xref: PMID:9372852 {source="Europe PMC"} xref: PPDB:1364 xref: Reaxys:1732511 {source="Reaxys"} xref: Wikipedia:2-Butoxyethanol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:172390 ! glycol ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "POAOYUHQDCAZBD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "118.17420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "118.09938" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCOCCO" xsd:string [Term] id: CHEBI:63933 name: Aroclor 1254 namespace: chebi_ontology def: "A mixture of polychlorobiphenyls of unspecified composition, containing 54% chlorine (X = Cl or H)." [] subset: 3_STAR synonym: "Chlorierte biphenyle, chlorgehalt 54%" RELATED [ChemIDplus] synonym: "Chlorodiphenyl (54% Chlorine)" RELATED [ChemIDplus] synonym: "Diphenyle chlore, 54% de chlore" RELATED [ChemIDplus] synonym: "Polychlorobiphenyls (54% chlorine)" RELATED [ChemIDplus] xref: CAS:11097-69-1 {source="ChemIDplus"} xref: PMID:19486918 {source="Europe PMC"} xref: PMID:19772856 {source="Europe PMC"} xref: PMID:19945719 {source="Europe PMC"} xref: PMID:21476350 {source="Europe PMC"} xref: PMID:21613298 {source="Europe PMC"} xref: PMID:21664404 {source="Europe PMC"} xref: PMID:21748531 {source="Europe PMC"} xref: PMID:21856390 {source="Europe PMC"} xref: PMID:21937113 {source="Europe PMC"} xref: PMID:22013134 {source="Europe PMC"} xref: PMID:22044768 {source="Europe PMC"} xref: PMID:22082211 {source="Europe PMC"} xref: PMID:22094459 {source="Europe PMC"} xref: PMID:22298839 {source="Europe PMC"} xref: Reaxys:8188376 {source="Reaxys"} is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:53156 ! polychlorobiphenyl relationship: has_role CHEBI:50903 ! carcinogenic agent 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 "C12X10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "144.12840" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*c1c(*)c(*)c(c(*)c1*)-c1c(*)c(*)c(*)c(*)c1*" xsd:string [Term] id: CHEBI:63944 name: macrocyclic lactone namespace: chebi_ontology alt_id: CHEBI:50333 def: "Any lactone in which the cyclic carboxylic ester group forms a part of a cyclic macromolecule." [] subset: 3_STAR synonym: "macrocyclic lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:63954 name: ionomycin namespace: chebi_ontology def: "A very long-chain fatty acid that is docosa-10,16-dienoic acid which is substituted by methyl groups at positions 4, 6, 8, 12, 14, 18 and 20, by hydroxy groups at positions 11, 19 and 21, and by a (2',5-dimethyloctahydro-2,2'-bifuran-5-yl)ethanol group at position 21. An ionophore produced by Streptomyces conglobatus, it is used in research to raise the intracellular level of Ca(2+) and as a research tool to understand Ca(2+) transport across biological membranes." [] subset: 3_STAR synonym: "(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:56092-81-0 {source="ChemIDplus"} xref: Patent:US3873693 xref: PMID:19079959 {source="Europe PMC"} xref: PMID:19496091 {source="Europe PMC"} xref: Reaxys:3642126 {source="Reaxys"} is_a: CHEBI:26208 ! polyunsaturated fatty acid is_a: CHEBI:27283 ! very long-chain fatty acid is_a: CHEBI:33823 ! enol is_a: CHEBI:37407 ! cyclic ether relationship: has_role CHEBI:22986 ! calcium ionophore relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C41H72O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PGHMRUGBZOYCAA-ADZNBVRBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "709.00500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "708.51763" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C\\C[C@@H](C)C[C@@H](C)C(\\O)=C\\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O" xsd:string [Term] id: CHEBI:63958 name: cellulose synthesis inhibitor namespace: chebi_ontology def: "An pathway inhibitor that inhibits the synthesis of cellulose." [] subset: 3_STAR synonym: "cellulose biosynthesis inhibitor" RELATED [ChEBI] synonym: "cellulose biosynthesis inhibitors" RELATED [ChEBI] synonym: "cellulose synthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:63962 name: Hsp90 inhibitor namespace: chebi_ontology def: "An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90." [] subset: 3_STAR synonym: "heat shock protein 90 inhibitor" RELATED [ChEBI] synonym: "heat shock protein 90 inhibitors" RELATED [ChEBI] synonym: "Hsp90 inhibitors" RELATED [ChEBI] xref: PMID:19860732 {source="Europe PMC"} xref: PMID:19946660 {source="Europe PMC"} xref: PMID:22035754 {source="Europe PMC"} xref: PMID:22920907 {source="Europe PMC"} xref: PMID:22959035 {source="Europe PMC"} xref: PMID:23160336 {source="Europe PMC"} xref: PMID:23312026 {source="Europe PMC"} xref: Wikipedia:Hsp90_inhibitors is_a: CHEBI:76939 ! EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor [Term] id: CHEBI:64009 name: hydroperoxy fatty acid namespace: chebi_ontology def: "Any fatty acid carrying one or more hydroperoxy substituents." [] subset: 3_STAR synonym: "hydroperoxy fatty acids" RELATED [ChEBI] is_a: CHEBI:35366 ! fatty acid is_a: CHEBI:61051 ! lipid hydroperoxide relationship: is_conjugate_acid_of CHEBI:64012 ! hydroperoxy fatty acid anion [Term] id: CHEBI:64012 name: hydroperoxy fatty acid anion namespace: chebi_ontology def: "A fatty acid anion that is the conjugate base of any hydroperoxy fatty acid, formed by deprotonation of the carboxylic acid moiety." [] subset: 3_STAR synonym: "hydroperoxy fatty acid anions" RELATED [ChEBI] is_a: CHEBI:28868 ! fatty acid anion relationship: is_conjugate_base_of CHEBI:64009 ! hydroperoxy fatty acid [Term] id: CHEBI:64018 name: protein kinase C agonist namespace: chebi_ontology def: "An agonist that selectively binds to and activates a protein kinase C receptor" [] subset: 3_STAR synonym: "protein kinase C agonists" RELATED [ChEBI] is_a: CHEBI:64106 ! protein kinase agonist [Term] id: CHEBI:64045 name: amisulpride namespace: chebi_ontology def: "A member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects." [] subset: 3_STAR synonym: "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide" RELATED [ChemIDplus] synonym: "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide" RELATED [ChemIDplus] synonym: "4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Aminosultopride" RELATED [DrugBank] synonym: "amisulprida" RELATED INN [ChemIDplus] synonym: "amisulpride" RELATED INN [KEGG_DRUG] synonym: "amisulpridum" RELATED INN [ChemIDplus] xref: CAS:71675-85-9 {source="ChemIDplus"} xref: Drug_Central:179 {source="DrugCentral"} xref: DrugBank:DB06288 xref: HMDB:HMDB0015633 xref: KEGG:D07310 xref: LINCS:LSM-1669 xref: Patent:BE872585 xref: Patent:US4401822 xref: PMID:21176108 {source="Europe PMC"} xref: PMID:21647545 {source="Europe PMC"} xref: PMID:21663752 {source="Europe PMC"} xref: PMID:21746752 {source="Europe PMC"} xref: PMID:21822161 {source="Europe PMC"} xref: PMID:21845006 {source="Europe PMC"} xref: PMID:21852060 {source="Europe PMC"} xref: PMID:21886905 {source="Europe PMC"} xref: PMID:21888613 {source="Europe PMC"} xref: PMID:21969105 {source="Europe PMC"} xref: PMID:22035899 {source="Europe PMC"} xref: PMID:22059694 {source="Europe PMC"} xref: PMID:22121864 {source="Europe PMC"} xref: PMID:22241281 {source="Europe PMC"} xref: PMID:22250612 {source="Europe PMC"} xref: Reaxys:6876191 {source="Reaxys"} xref: Wikipedia:Amisulpride is_a: CHEBI:22702 ! benzamides is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:35850 ! sulfone is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:65191 ! second generation antipsychotic 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 "C17H27N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NTJOBXMMWNYJFB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "369.47900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "369.17223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC" xsd:string [Term] id: CHEBI:64047 name: food additive namespace: chebi_ontology def: "Any substance which is added to food to preserve or enhance its flavour and/or appearance." [] subset: 3_STAR synonym: "food additives" RELATED [ChEBI] xref: Wikipedia:Food_additive is_a: CHEBI:33232 ! application is_a: CHEBI:78295 ! food component [Term] id: CHEBI:64049 name: food acidity regulator namespace: chebi_ontology def: "A food additive that is used to change or otherwise control the acidity or alkalinity of foods. They may be acids, bases, neutralising agents or buffering agents." [] subset: 3_STAR synonym: "acidity regulator" RELATED [ChEBI] synonym: "acidity regulators" RELATED [ChEBI] synonym: "food acidity regulators" RELATED [ChEBI] synonym: "pH control agent" RELATED [ChEBI] synonym: "pH control agents" RELATED [ChEBI] xref: Wikipedia:Acidity_regulator is_a: CHEBI:64047 ! food additive [Term] id: CHEBI:64054 name: delta-opioid receptor agonist namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:60601 ! delta-opioid agent is_a: CHEBI:60606 ! opioid receptor agonist [Term] id: CHEBI:6407 name: lenacil namespace: chebi_ontology def: "A cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3." [] subset: 3_STAR synonym: "3-cyclohexyl-1,5,6,7-tetrahydrocyclopentapyrimidine-2,4(3H)-dione" RELATED [Alan_Wood's_Pesticides] synonym: "3-cyclohexyl-5,6-trimethyleneuracil" RELATED [ChEBI] synonym: "3-cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione" EXACT IUPAC_NAME [IUPAC] xref: CAS:2164-08-1 {source="KEGG COMPOUND"} xref: CAS:2164-08-1 {source="ChemIDplus"} xref: KEGG:C11200 xref: Pesticides:lenacil {source="Alan Wood's Pesticides"} xref: PMID:10552732 {source="Europe PMC"} xref: PMID:24018142 {source="Europe PMC"} xref: PMID:4852033 {source="Europe PMC"} xref: PPDB:417 xref: Reaxys:751331 {source="Reaxys"} is_a: CHEBI:48437 ! cyclopentapyrimidine relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C13H18N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZTMKADLOSYKWCA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.29420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "234.13683" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1" xsd:string [Term] id: CHEBI:64090 name: tert-butyl hydroperoxide namespace: chebi_ontology def: "An alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes." [] subset: 3_STAR synonym: "1,1-Dimethylethyl hydroperoxide" RELATED [ChemIDplus] synonym: "2-Hydroperoxy-2-methylpropane" RELATED [ChemIDplus] synonym: "Dimethylethyl hydroperoxide" RELATED [NIST_Chemistry_WebBook] synonym: "Hydroperoxyde de butyle tertiaire" RELATED [NIST_Chemistry_WebBook] synonym: "t-butyl hydroperoxide" RELATED [ChEBI] synonym: "t-Butylhydroperoxide" RELATED [NIST_Chemistry_WebBook] synonym: "TBHP" RELATED [ChEBI] synonym: "tert-butyl hydroperoxide" EXACT IUPAC_NAME [IUPAC] synonym: "tert-butyl hydroperoxide" EXACT [UniProt] synonym: "tert-Butylhydroperoxide" RELATED [ChemIDplus] synonym: "Tertiary-butyl hydroperoxide" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1098280 {source="ChemIDplus"} xref: CAS:75-91-2 {source="ChemIDplus"} xref: CAS:75-91-2 {source="NIST Chemistry WebBook"} xref: PMID:21418283 {source="Europe PMC"} xref: PMID:22037478 {source="Europe PMC"} xref: PMID:22039964 {source="Europe PMC"} xref: PMID:22326806 {source="Europe PMC"} xref: PMID:22337620 {source="Europe PMC"} xref: PMID:22369679 {source="Europe PMC"} xref: Reaxys:1098280 {source="Reaxys"} xref: Wikipedia:Tert-Butyl_hydroperoxide is_a: CHEBI:61050 ! alkyl hydroperoxide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:63248 ! oxidising agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CIHOLLKRGTVIJN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "90.12100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "90.06808" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(C)OO" xsd:string [Term] id: CHEBI:64106 name: protein kinase agonist namespace: chebi_ontology def: "An agonist that selectively binds to and activates a protein kinase receptor." [] subset: 3_STAR synonym: "protein kinase agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:64133 name: EC 2.5.1.58 (protein farnesyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of protein farnesyltransferase (EC 2.5.1.58), one of the three enzymes in the prenyltransferase group." [] subset: 3_STAR synonym: "EC 2.5.1.58 (protein farnesyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.58 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.58 inhibitors" RELATED [ChEBI] synonym: "farnesyl transferase inhibitor" RELATED [ChEBI] synonym: "farnesyl transferase inhibitors" RELATED [ChEBI] synonym: "farnesyl-diphosphate:protein-cysteine farnesyltransferase inhibitor" RELATED [ChEBI] synonym: "farnesyl-diphosphate:protein-cysteine farnesyltransferase inhibitors" RELATED [ChEBI] synonym: "farnesyltransferase inhibitor" RELATED [ChEBI] synonym: "farnesyltransferase inhibitors" RELATED [ChEBI] synonym: "FTase inhibitor" RELATED [ChEBI] synonym: "FTase inhibitors" RELATED [ChEBI] synonym: "protein farnesyltransferase (EC 2.5.1.58) inhibitor" RELATED [ChEBI] synonym: "protein farnesyltransferase (EC 2.5.1.58) inhibitors" RELATED [ChEBI] synonym: "protein farnesyltransferase inhibitor" RELATED [ChEBI] synonym: "protein farnesyltransferase inhibitors" RELATED [ChEBI] xref: Wikipedia:Farnesyltransferase is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:64152 name: cysteine protease inhibitor namespace: chebi_ontology def: "Any protease inhibitor that restricts the action of a cysteine protease." [] subset: 3_STAR synonym: "cysteine protease inhibitors" RELATED [ChEBI] synonym: "cysteine proteinase inhibitor" RELATED [ChEBI] synonym: "cysteine proteinase inhibitors" RELATED [ChEBI] is_a: CHEBI:37670 ! protease inhibitor is_a: CHEBI:76796 ! EC 3.4.22.* (cysteine endopeptidase) inhibitor [Term] id: CHEBI:64163 name: diquat namespace: chebi_ontology def: "The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide." [] subset: 3_STAR synonym: "1,1'-Ethylene-2,2'-bipyridyldylium ion" RELATED [ChemIDplus] synonym: "1,1'-Ethylene-2,2'-bipyridylium ion" RELATED [ChemIDplus] synonym: "6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium" EXACT IUPAC_NAME [IUPAC] synonym: "9,10-Dihydro-8a,10a-diazoniaphenanthrene" RELATED [ChemIDplus] synonym: "Diquat dication" RELATED [ChemIDplus] xref: CAS:2764-72-9 {source="KEGG COMPOUND"} xref: CAS:2764-72-9 {source="ChemIDplus"} xref: KEGG:C18577 xref: PPDB:1541 xref: Reaxys:3670526 {source="Reaxys"} xref: Wikipedia:Diquat is_a: CHEBI:25697 ! organic cation relationship: has_parent_hydride CHEBI:30351 ! 2,2'-bipyridine relationship: has_role CHEBI:23582 ! defoliant property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H12N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SYJFEGQWDCRVNX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "184.23710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "184.09895" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1C[n+]2ccccc2-c2cccc[n+]12" xsd:string [Term] id: CHEBI:64220 name: monosodium glutamate namespace: chebi_ontology def: "An organic sodium salt that is the monosodium salt of glutamic acid." [] comment: LanguaL term definition: Food additive; technological purpose(s): flavour enhancer. subset: 3_STAR synonym: "MSG" RELATED [SUBMITTER] synonym: "sodium 2-ammoniopentanedioate" RELATED [IUPAC] synonym: "sodium 2-azaniumylpentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "sodium glutamate" RELATED [SUBMITTER] xref: Codex:\:621 xref: Europe:\:621 xref: http://www.langual.org/langual_thesaurus.asp?termid=B1652 xref: PMID:22293291 {source="Europe PMC"} xref: Reaxys:17003240 {source="Reaxys"} is_a: CHEBI:38700 ! organic sodium salt is_a: FOODON:03412972 ! food additive relationship: has_part CHEBI:14321 ! glutamate(1-) property_value: hasSynonym "monosodium l-glutamate" xsd:string property_value: hasSynonym "msg" xsd:string property_value: hasSynonym "sodium glutamate" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NNaO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPUQAYUQRXPFSQ-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.11110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.03510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O" xsd:string property_value: IAO:0000118 "monosodium glutamate" 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:64228 name: tunicamycin A0 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-11-methyldodec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(11-methyldodec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin I" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H58N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/b12-10+/t19-,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FIIRBPHYBLFBSD-MZPZZZQLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "802.86290" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "802.38478" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64237 name: EC 2.7.8.15 (UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase) inhibitor namespace: chebi_ontology def: "An EC 2.7.8.* (transferases for other substituted phosphate groups) inhibitor that interferes with the action of any UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (EC 2.7.8.15), preventing formation of N-acetylglucosamine lipid intermediates and glycosylation of newly synthesised glycoproteins." [] subset: 3_STAR synonym: "chitobiosylpyrophosphoryldolichol synthase inhibitor" RELATED [ChEBI] synonym: "chitobiosylpyrophosphoryldolichol synthase inhibitors" RELATED [ChEBI] synonym: "dolichol phosphate N-acetylglucosamine-1-phosphotransferase inhibitor" RELATED [ChEBI] synonym: "dolichol phosphate N-acetylglucosamine-1-phosphotransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.7.8.15 (UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.8.15 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.8.15 inhibitors" RELATED [ChEBI] synonym: "GlcNAc-1-P transferase inhibitor" RELATED [ChEBI] synonym: "GlcNAc-1-P transferase inhibitors" RELATED [ChEBI] synonym: "N-acetylglucosamine phosphotransferase inhibitor" RELATED [ChEBI] synonym: "N-acetylglucosamine transferase inhibitors" RELATED [ChEBI] synonym: "N-acetylglucosamine-1-phosphate transferase inhibitor" RELATED [ChEBI] synonym: "N-acetylglucosamine-1-phosphate transferase inhibitors" RELATED [ChEBI] synonym: "UDP-acetylglucosamine--dolichol phosphate acetylglucosamine phosphotransferase inhibitor" RELATED [ChEBI] synonym: "UDP-acetylglucosamine--dolichol phosphate acetylglucosamine phosphotransferase inhibitors" RELATED [ChEBI] synonym: "UDP-acetylglucosamine--dolichol phosphate acetylglucosamine-1-phosphotransferase inhibitor" RELATED [ChEBI] synonym: "UDP-acetylglucosamine--dolichol phosphate acetylglucosamine-1-phosphotransferase inhibitors" RELATED [ChEBI] synonym: "UDP-D-N-acetylglucosamine N-acetylglucosamine 1-phosphate transferase inhibitor" RELATED [ChEBI] synonym: "UDP-D-N-acetylglucosamine N-acetylglucosamine 1-phosphate transferase inhibitors" RELATED [ChEBI] synonym: "UDP-GlcNAc:dolichyl-phosphate GlcNAc-1-phosphate transferase inhibitor" RELATED [ChEBI] synonym: "UDP-GlcNAc:dolichyl-phosphate GlcNAc-1-phosphate transferase inhibitors" RELATED [ChEBI] synonym: "UDP-N-acetyl-D-glucosamine:dolichol phosphate N-acetyl-D-glucosamine-1-phosphate transferase inhibitor" RELATED [ChEBI] synonym: "UDP-N-acetyl-D-glucosamine:dolichol phosphate N-acetyl-D-glucosamine-1-phosphate transferase inhibitors" RELATED [ChEBI] synonym: "UDP-N-acetyl-D-glucosamine:dolichyl-phosphate N-acetyl-D-glucosaminephosphotransferase inhibitor" RELATED [ChEBI] synonym: "UDP-N-acetyl-D-glucosamine:dolichyl-phosphate N-acetyl-D-glucosaminephosphotransferase inhibitors" RELATED [ChEBI] synonym: "UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (EC 2.7.8.15) inhibitor" RELATED [ChEBI] synonym: "UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (EC 2.7.8.15) inhibitors" RELATED [ChEBI] synonym: "UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase inhibitor" RELATED [ChEBI] synonym: "UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase inhibitors" RELATED [ChEBI] synonym: "uridine diphosphoacetylglucosamine--dolichyl phosphate acetylglucosamine-1-phosphotransferase inhibitor" RELATED [ChEBI] synonym: "uridine diphosphoacetylglucosamine--dolichyl phosphate acetylglucosamine-1-phosphotransferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76816 ! EC 2.7.8.* (transferases for other substituted phosphate groups) inhibitor [Term] id: CHEBI:64243 name: monosodium L-glutamate namespace: chebi_ontology def: "An optically active form of monosodium glutamate having L-configuration." [] subset: 3_STAR synonym: "Glutamate monosodium salt" RELATED [ChemIDplus] synonym: "Glutamate Sodium" RELATED [ChemIDplus] synonym: "Glutamic acid, monosodium salt" RELATED [ChemIDplus] synonym: "Glutammato monosodico" RELATED [ChemIDplus] synonym: "L(+) Sodium glutamate" RELATED [ChemIDplus] synonym: "Monosodioglutammato" RELATED [ChemIDplus] synonym: "Monosodium glutamate" RELATED [ChemIDplus] synonym: "MSG" RELATED [ChemIDplus] synonym: "Natrium L-hydrogenglutamat" RELATED [ChemIDplus] synonym: "Natriumglutaminat" RELATED [ChemIDplus] synonym: "sodium (2S)-2-ammoniopentanedioate" RELATED [IUPAC] synonym: "sodium (2S)-2-azaniumylpentanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium glutamate" RELATED [ChemIDplus] synonym: "Sodium hydrogen glutamate" RELATED [ChemIDplus] synonym: "Sodium L-glutamate" RELATED [ChemIDplus] xref: CAS:142-47-2 {source="ChemIDplus"} xref: PMID:21054690 {source="Europe PMC"} xref: PMID:21925279 {source="Europe PMC"} xref: PMID:22008743 {source="Europe PMC"} xref: PMID:22104770 {source="Europe PMC"} xref: PMID:22154980 {source="Europe PMC"} xref: PMID:22204889 {source="Europe PMC"} xref: PMID:22222358 {source="Europe PMC"} xref: PMID:22223845 {source="Europe PMC"} xref: PMID:22245354 {source="Europe PMC"} xref: PMID:22248457 {source="Europe PMC"} xref: PMID:22286833 {source="Europe PMC"} xref: PMID:22293291 {source="Europe PMC"} xref: PMID:22307498 {source="Europe PMC"} xref: PMID:22346139 {source="Europe PMC"} xref: PMID:22415589 {source="Europe PMC"} xref: Reaxys:17456768 {source="Reaxys"} xref: Wikipedia:Monosodium_glutamate is_a: CHEBI:64220 ! monosodium glutamate relationship: has_part CHEBI:29985 ! L-glutamate(1-) relationship: has_role CHEBI:35617 ! flavouring agent relationship: is_enantiomer_of CHEBI:64244 ! monosodium D-glutamate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NNaO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPUQAYUQRXPFSQ-DFWYDOINSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.11110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.03510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:64244 name: monosodium D-glutamate namespace: chebi_ontology def: "An optically active form of monosodium glutamate having D-configuration." [] subset: 3_STAR synonym: "sodium (2R)-2-azaniumylpentanedioate" EXACT IUPAC_NAME [IUPAC] xref: PMID:8670713 {source="Europe PMC"} is_a: CHEBI:64220 ! monosodium glutamate relationship: has_part CHEBI:29986 ! D-glutamate(1-) relationship: is_enantiomer_of CHEBI:64243 ! monosodium L-glutamate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8NNaO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m1./s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LPUQAYUQRXPFSQ-AENDTGMFSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "169.11110" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "169.03510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O" xsd:string [Term] id: CHEBI:64245 name: tunicamycin A1 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 12-methyltridec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(12-methyltridec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin A1" EXACT [UniProt] synonym: "tunicamycin C" RELATED [ChEBI] synonym: "tunicamycin II" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} xref: Reaxys:8183793 {source="Reaxys"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H60N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YJQCOFNZVFGCAF-LLXUUZRASA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "816.88950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "816.40043" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64246 name: tunicamycin A2 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]tetradec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin III" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H60N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MMDMXWRRAOLMDC-ZNZAGFTISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "816.88950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "816.40043" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64248 name: tunicamycin B1 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]pentadec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(pentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin IV" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H62N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/b15-14+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYVMTFXNKNWWFX-YGTZKZKGSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "830.91610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "830.41608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64250 name: tunicamycin B2 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin A" RELATED [ChEBI] synonym: "tunicamycin V" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} xref: Reaxys:5711197 {source="Reaxys"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H62N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MEYZYGMYMLNUHJ-DIRMKAHISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "830.91610" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "830.41608" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64255 name: tunicamycin B3 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradecanamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradecanamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "tunicamycin VI" RELATED [ChEBI] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C38H64N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XAFNQFHOQPRGAK-KTVOANSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "832.93200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "832.43173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64256 name: tunicamycin C1 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-14-methylpentadec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(14-methylpentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] synonym: "corynetoxin U-16I" RELATED [ChemIDplus] synonym: "tunicamycin B" RELATED [ChEBI] synonym: "tunicamycin VII" RELATED [ChEBI] xref: CAS:66081-36-5 {source="ChemIDplus"} xref: Chemspider:27471426 xref: MetaCyc:CPD-19373 xref: PMID:29844049 {source="Europe PMC"} xref: PMID:29973921 {source="Europe PMC"} xref: PMID:30445836 {source="Europe PMC"} xref: PMID:33636028 {source="Europe PMC"} xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:76507 ! marine metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H64N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZOCXUHJGZXXIGQ-NPXWYGMKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "844.94270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "844.43173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64257 name: tunicamycin C2 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]hexadec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(hexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C39H64N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NKDRZEIENXWUCE-VDIUWDQWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "844.94270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "844.43173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64258 name: erythromycin C(1+) namespace: chebi_ontology def: "An erythromycin cation that is the conjugate acid of erythromycin C, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "erythromycin C" RELATED [UniProt] synonym: "erythromycin C cation" RELATED [ChEBI] xref: KEGG:C06616 {source="SUBMITTER"} xref: MetaCyc:CPD-13951 {source="SUBMITTER"} xref: PMID:7849045 {source="SUBMITTER"} is_a: CHEBI:64290 ! erythromycin cation relationship: is_conjugate_acid_of CHEBI:64273 ! erythromycin C property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H66NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWFRKHPRXPSWNT-QNPWSHAKSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "720.90810" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "720.45287" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:64268 name: erythromycin A(1+) namespace: chebi_ontology def: "An erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3." [] subset: 3_STAR synonym: "erythromycin A" RELATED [UniProt] synonym: "erythromycin A cation" RELATED [ChEBI] xref: MetaCyc:CPD-13804 {source="SUBMITTER"} is_a: CHEBI:64290 ! erythromycin cation relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:42355 ! erythromycin A property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C37H68NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ULGZDMOVFRHVEP-RWJQBGPGSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "734.93470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "734.46852" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:64271 name: tunicamycin D1 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]heptadec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(heptadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H66N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H66N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(2)46)32(52)31(51)25(21-45)58-38)20-23(47)36-34(54)35(55)37(59-36)44-19-18-27(49)43-40(44)56/h16-19,23-25,28-39,45,47,50-55H,3-15,20-21H2,1-2H3,(H,41,46)(H,42,48)(H,43,49,56)/b17-16+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYGXSHBNTGWENQ-YTXMDVFISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "858.96920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "858.44738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64272 name: tunicamycin D2 namespace: chebi_ontology def: "A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety." [] subset: 3_STAR synonym: "(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methylhexadec-2-enamide" EXACT IUPAC_NAME [IUPAC] synonym: "(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine" EXACT IUPAC_NAME [IUPAC] xref: PMID:7061468 {source="Europe PMC"} is_a: CHEBI:33838 ! nucleoside relationship: has_role CHEBI:33281 ! antimicrobial agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H66N4O16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XCEPHNBEHQJSSB-LGJGITPNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "858.96920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "858.44738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:64273 name: erythromycin C namespace: chebi_ontology def: "An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively." [] subset: 3_STAR synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione" EXACT IUPAC_NAME [IUPAC] synonym: "3''-O-Demethylerythromycin" RELATED [ChemIDplus] xref: CAS:1675-02-1 {source="ChemIDplus"} xref: KEGG:C06616 xref: LIPID_MAPS_instance:LMPK04000009 {source="LIPID MAPS"} xref: MetaCyc:CPD-13951 xref: Patent:US5476843 xref: PMID:15530995 {source="Europe PMC"} xref: PMID:15870344 {source="Europe PMC"} xref: PMID:4587460 {source="Europe PMC"} xref: PMID:4995842 {source="Europe PMC"} xref: Reaxys:75000 {source="Reaxys"} is_a: CHEBI:48923 ! erythromycin relationship: has_functional_parent CHEBI:48848 ! erythronolide A relationship: is_conjugate_base_of CHEBI:64258 ! erythromycin C(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C36H65NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MWFRKHPRXPSWNT-QNPWSHAKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "719.90020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "719.44559" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O" xsd:string [Term] id: CHEBI:64276 name: glutaraldehyde namespace: chebi_ontology alt_id: CHEBI:45072 def: "A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5." [] subset: 3_STAR synonym: "1,3-Diformylpropane" RELATED [ChemIDplus] synonym: "1,5-Pentanedial" RELATED [KEGG_COMPOUND] synonym: "1,5-Pentanedione" RELATED [NIST_Chemistry_WebBook] synonym: "Glutaral" RELATED [ChemIDplus] synonym: "glutaral" RELATED INN [ChemIDplus] synonym: "Glutaraldehyde" EXACT [KEGG_COMPOUND] synonym: "glutaralum" RELATED INN [ChemIDplus] synonym: "Glutardialdehyde" RELATED [ChemIDplus] synonym: "Glutardialdehyde" RELATED [NIST_Chemistry_WebBook] synonym: "Glutaric acid dialdehyde" RELATED [ChemIDplus] synonym: "Glutaric dialdehyde" RELATED [ChemIDplus] synonym: "PENTANEDIAL" RELATED [PDBeChem] synonym: "pentanedial" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:605390 {source="Beilstein"} xref: CAS:111-30-8 {source="ChemIDplus"} xref: CAS:111-30-8 {source="NIST Chemistry WebBook"} xref: CAS:111-30-8 {source="KEGG COMPOUND"} xref: Drug_Central:3267 {source="DrugCentral"} xref: HMDB:HMDB0029599 xref: KEGG:C12518 xref: KEGG:D01120 xref: PDBeChem:PTD xref: PMID:10672649 {source="Europe PMC"} xref: PMID:11378863 {source="Europe PMC"} xref: PMID:22020189 {source="Europe PMC"} xref: PMID:22221459 {source="Europe PMC"} xref: PMID:22233542 {source="Europe PMC"} xref: PMID:22266295 {source="Europe PMC"} xref: PMID:22269730 {source="Europe PMC"} xref: PMID:22348538 {source="Europe PMC"} xref: PMID:22351440 {source="Europe PMC"} xref: PMID:24332617 {source="Europe PMC"} xref: PMID:7701454 {source="Europe PMC"} xref: PMID:9582689 {source="Europe PMC"} xref: PPDB:1567 xref: Reaxys:605390 {source="Reaxys"} xref: Wikipedia:Glutaraldehyde is_a: CHEBI:38124 ! dialdehyde relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50684 ! cross-linking reagent relationship: has_role CHEBI:50913 ! fixative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SXRSQZLOMIGNAQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "100.11580" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=CCCCC=O" xsd:string [Term] id: CHEBI:64290 name: erythromycin cation namespace: chebi_ontology def: "An organic cation obtained by protonation of any erythromycin." [] subset: 3_STAR synonym: "erythromycin cation" EXACT [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_base_of CHEBI:48923 ! erythromycin [Term] id: CHEBI:64301 name: calcium cyanamide namespace: chebi_ontology def: "The calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen" [] subset: 3_STAR synonym: "calcium carbimide" RELATED INN [ChemIDplus] synonym: "calcium methanediylidenediazanide" EXACT IUPAC_NAME [IUPAC] synonym: "carbimida calcica" RELATED INN [ChemIDplus] synonym: "carbimide calcique" RELATED INN [ChemIDplus] synonym: "Cyanamide calcique" RELATED [ChemIDplus] synonym: "Cyanamide, calcium salt (1:1)" RELATED [ChemIDplus] synonym: "Lime nitrogen" RELATED [ChemIDplus] synonym: "Lime-nitrogen" RELATED [ChemIDplus] synonym: "methanediimine, calcium salt (1:1)" RELATED [ChEBI] synonym: "Nitrogen lime" RELATED [ChemIDplus] xref: CAS:156-62-7 {source="ChemIDplus"} xref: CAS:156-62-7 {source="KEGG COMPOUND"} xref: KEGG:C19113 xref: KEGG:D03288 xref: PPDB:2720 xref: Reaxys:3690962 {source="Reaxys"} xref: Wikipedia:Calcium_cyanamide is_a: CHEBI:35156 ! calcium salt relationship: has_part CHEBI:64302 ! cyanamide(2-) relationship: has_role CHEBI:33287 ! fertilizer property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CCaN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN2.Ca/c2-1-3;/q-2;+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYFXBBAEXORJNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.10200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.96874" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Ca++].[N-]=C=[N-]" xsd:string [Term] id: CHEBI:64302 name: cyanamide(2-) namespace: chebi_ontology def: "An organic nitrogen anion formed from cyanamide by loss of its two protons." [] subset: 3_STAR synonym: "methanediylidenediazanide" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:50335 ! organic nitrogen anion relationship: is_conjugate_base_of CHEBI:16698 ! cyanamide property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN2/c2-1-3/q-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YNPNDPSDUHYDEO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "40.02410" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "40.00725" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[N-]=C=[N-]" xsd:string [Term] id: CHEBI:64317 name: isoprenaline namespace: chebi_ontology def: "A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders." [] subset: 3_STAR synonym: "(+-)-isoprenaline" RELATED [ChemIDplus] synonym: "(+-)-isoproterenol" RELATED [ChemIDplus] synonym: "1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanol" RELATED [ChemIDplus] synonym: "1-(3,4-dihydroxyphenyl)-2-isopropylaminoethanol" RELATED [ChemIDplus] synonym: "3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol" RELATED [ChemIDplus] synonym: "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-(isopropylaminomethyl)protocatechuyl alcohol" RELATED [ChemIDplus] synonym: "isoprenalina" RELATED INN [ChemIDplus] synonym: "Isoprenaline" EXACT [KEGG_COMPOUND] synonym: "isoprenaline" RELATED INN [KEGG_DRUG] synonym: "isoprenaline" RELATED INN [WHO_MedNet] synonym: "isoprenalinum" RELATED INN [ChemIDplus] synonym: "isopropyl noradrenaline" RELATED [ChemIDplus] synonym: "isoproterenol" RELATED [ChemIDplus] synonym: "N-isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine" RELATED [ChemIDplus] synonym: "N-isopropylnoradrenaline" RELATED [ChemIDplus] synonym: "N-isopropylnorepinephrine" RELATED [ChemIDplus] xref: CAS:7683-59-2 {source="ChemIDplus"} xref: CAS:7683-59-2 {source="KEGG DRUG"} xref: CAS:7683-59-2 {source="NIST Chemistry WebBook"} xref: CAS:7683-59-2 {source="KEGG COMPOUND"} xref: Drug_Central:1499 {source="DrugCentral"} xref: DrugBank:DB01064 xref: KEGG:C07056 xref: KEGG:D08090 xref: LINCS:LSM-4311 xref: Patent:DE723278 xref: Patent:US2308232 xref: Reaxys:2213857 {source="Reaxys"} xref: Wikipedia:Isoprenaline is_a: CHEBI:33566 ! catechols is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:35522 relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:38147 ! cardiotonic drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H17NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JWZZKOKVBUJMES-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "211.25760" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "211.12084" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NCC(O)c1ccc(O)c(O)c1" xsd:string [Term] id: CHEBI:6432 name: levamisole namespace: chebi_ontology def: "A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine." [] subset: 3_STAR synonym: "(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole" RELATED [ChEBI] synonym: "(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole" RELATED [ChEBI] synonym: "(-)-tetramisole" RELATED [ChemIDplus] synonym: "(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-levamisole" RELATED [ChemIDplus] synonym: "(S)-(-)-tetramisole" RELATED [ChEBI] synonym: "(S)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-b]thiazole" RELATED [ChEBI] synonym: "Ketrax" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Lepuron" RELATED BRAND_NAME [ChemIDplus] synonym: "levamisol" RELATED INN [WHO_MedNet] synonym: "levamisole" RELATED INN [WHO_MedNet] synonym: "levamisolum" RELATED INN [WHO_MedNet] synonym: "Levomysol" RELATED BRAND_NAME [ChemIDplus] synonym: "Levovermax" RELATED BRAND_NAME [ChEBI] synonym: "Totalon" RELATED BRAND_NAME [ChEBI] synonym: "Wormicid" RELATED BRAND_NAME [ChemIDplus] xref: CAS:14769-73-4 {source="KEGG COMPOUND"} xref: CAS:14769-73-4 {source="ChemIDplus"} xref: Drug_Central:1561 {source="DrugCentral"} xref: DrugBank:DB00848 xref: HMDB:HMDB0014986 xref: KEGG:C07070 xref: KEGG:D08114 xref: LINCS:LSM-6655 xref: Patent:US3274209 xref: Patent:US3565907 xref: Patent:US3579530 xref: PMID:10701095 {source="Europe PMC"} xref: PMID:12232676 {source="Europe PMC"} xref: PMID:12749943 {source="Europe PMC"} xref: PMID:15109274 {source="Europe PMC"} xref: PMID:1618599 {source="Europe PMC"} xref: PMID:17608969 {source="Europe PMC"} xref: PMID:189006 {source="Europe PMC"} xref: PMID:2050823 {source="Europe PMC"} xref: PMID:22337783 {source="Europe PMC"} xref: PMID:22607692 {source="Europe PMC"} xref: PMID:23041983 {source="Europe PMC"} xref: PMID:23152411 {source="Europe PMC"} xref: PMID:23543977 {source="Europe PMC"} xref: PMID:23577329 {source="Europe PMC"} xref: PMID:23649929 {source="Europe PMC"} xref: PMID:23921349 {source="Europe PMC"} xref: PMID:24365689 {source="Europe PMC"} xref: PMID:24440755 {source="Europe PMC"} xref: PMID:365327 {source="Europe PMC"} xref: PMID:366135 {source="Europe PMC"} xref: PMID:366137 {source="Europe PMC"} xref: PMID:669135 {source="Europe PMC"} xref: PMID:6995092 {source="Europe PMC"} xref: PMID:6995094 {source="Europe PMC"} xref: PMID:7051554 {source="Europe PMC"} xref: PMID:827785 {source="Europe PMC"} xref: Reaxys:4233256 {source="Reaxys"} xref: VSDB:1798 xref: Wikipedia:Levamisole is_a: CHEBI:77278 ! 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole relationship: has_role CHEBI:35444 ! antinematodal drug relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:50847 ! immunological adjuvant relationship: has_role CHEBI:63332 ! EC 3.1.3.1 (alkaline phosphatase) inhibitor relationship: is_enantiomer_of CHEBI:77282 ! dexamisole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12N2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HLFSDGLLUJUHTE-SNVBAGLBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "204.29100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "204.07212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CN2C[C@@H](N=C2S1)c1ccccc1" xsd:string [Term] id: CHEBI:64345 name: MALDI matrix material namespace: chebi_ontology def: "A compound used to form the matrix for MALDI (matrix-assisted laser desorption/ionization) mass spectrometry. MALDI matrix materials are crystalline compounds with a fairly low molecular weight, so as to allow facile vaporization, have strong absorption at UV or IR wavelengths (to rapidly and efficiently absorb laser irradiation), generally contain polar groups (enabling them to be used in aqueous solutions) and are frequently acidic (so assisting ionisation of the compound being studied, which is contained within the matrix material)." [] subset: 3_STAR synonym: "'matrix-assisted laser desorption/ionization' matrix material" RELATED [ChEBI] synonym: "'matrix-assisted laser desorption/ionization' matrix materials" RELATED [ChEBI] synonym: "MALDI matrix materials" RELATED [ChEBI] synonym: "MALDI matrix solution" RELATED [ChEBI] synonym: "MALDI matrix solutions" RELATED [ChEBI] xref: Patent:EP2060919 xref: PMID:15373456 {source="Europe PMC"} xref: Wikipedia:Matrix-assisted_laser_desorption/ionization#Matrix is_a: CHEBI:33232 ! application [Term] id: CHEBI:64365 name: aralkylamino compound namespace: chebi_ontology def: "An organic amino compound in which an aminoalkyl group is linked to an arene." [] subset: 3_STAR synonym: "aralkylamino compounds" RELATED [ChEBI] is_a: CHEBI:50047 ! organic amino compound [Term] id: CHEBI:6437 name: levetiracetam namespace: chebi_ontology def: "A pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine." [] subset: 3_STAR synonym: "(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChemIDplus] synonym: "(2S)-2-(2-oxopyrrolidin-1-yl)butanamide" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChEBI] synonym: "(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide" RELATED [ChemIDplus] synonym: "Keppra" RELATED BRAND_NAME [DrugBank] synonym: "Levetiracetam" EXACT [KEGG_COMPOUND] synonym: "levetiracetam" RELATED INN [ChemIDplus] synonym: "levetiracetamum" RELATED INN [ChemIDplus] synonym: "UCB-L 059" RELATED [ChemIDplus] xref: CAS:102767-28-2 {source="ChemIDplus"} xref: CAS:102767-28-2 {source="KEGG COMPOUND"} xref: Drug_Central:1563 {source="DrugCentral"} xref: DrugBank:DB01202 xref: KEGG:C07841 xref: KEGG:D00709 xref: LINCS:LSM-5603 xref: PMID:22119754 {source="Europe PMC"} xref: PMID:22321334 {source="Europe PMC"} xref: Reaxys:8407472 {source="Reaxys"} xref: VSDB:2979 xref: Wikipedia:Levetiracetam is_a: CHEBI:74223 ! pyrrolidin-2-ones relationship: has_role CHEBI:35623 ! anticonvulsant 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 "C8H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HPHUVLMMVZITSG-LURJTMIESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "170.20900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "170.10553" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H](N1CCCC1=O)C(N)=O" xsd:string [Term] id: CHEBI:64370 name: glutamate transporter activator namespace: chebi_ontology def: "A neurotransmitter transporter modulator that activates glutamate transporters." [] subset: 3_STAR synonym: "excitatory amino-acid transporter activator" RELATED [ChEBI] synonym: "excitatory amino-acid transporter activators" RELATED [ChEBI] synonym: "glutamate transporter activators" RELATED [ChEBI] is_a: CHEBI:64371 ! neurotransmitter transporter modulator [Term] id: CHEBI:64371 name: neurotransmitter transporter modulator namespace: chebi_ontology def: "A membrane transport modulator that affects the transport of neurotransmitters." [] subset: 3_STAR synonym: "neurotransmitter transporter modulators" RELATED [ChEBI] is_a: CHEBI:35942 ! neurotransmitter agent is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:64382 name: organosulfonate salt namespace: chebi_ontology def: "Any organic salt prepared using an organosulfonic acid as the acid component." [] subset: 3_STAR synonym: "organosulfonate salts" RELATED [ChEBI] synonym: "organosulphonate salt" RELATED [ChEBI] synonym: "organosulphonate salts" RELATED [ChEBI] is_a: CHEBI:24868 ! organic salt is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:64406 name: EC 3.4.22.38 (cathepsin K) inhibitor namespace: chebi_ontology def: "A cysteine protease inhibitor which inhibits cathepsin K (EC 3.4.22.38)." [] subset: 3_STAR synonym: "cathepsin K (EC 3.4.22.38) inhibitor" RELATED [ChEBI] synonym: "cathepsin K (EC 3.4.22.38) inhibitors" RELATED [ChEBI] synonym: "cathepsin K inhibitor" RELATED [ChEBI] synonym: "cathepsin K inhibitors" RELATED [ChEBI] synonym: "cathepsin O inhibitor" RELATED [ChEBI] synonym: "cathepsin O inhibitors" RELATED [ChEBI] synonym: "cathepsin O2 inhibitor" RELATED [ChEBI] synonym: "cathepsin O2 inhibitors" RELATED [ChEBI] synonym: "cathepsin X inhibitor" RELATED [ChEBI] synonym: "cathepsin X inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.38 (cathepsin K) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.22.38 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.22.38 inhibitors" RELATED [ChEBI] xref: Wikipedia:Cathepsin_K is_a: CHEBI:64152 ! cysteine protease inhibitor [Term] id: CHEBI:64411 name: EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of geranylgeranyl diphosphate synthase (EC 2.5.1.29)." [] subset: 3_STAR synonym: "(2E,6E)-farnesyl-diphosphate:isopentenyl-diphosphate farnesyltranstransferase inhibitor" RELATED [ChEBI] synonym: "(2E,6E)-farnesyl-diphosphate:isopentenyl-diphosphate farnesyltranstransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.29 (geranylgeranyl diphosphate synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.29 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.29 inhibitors" RELATED [ChEBI] synonym: "farnesyltransferase inhibitor" RELATED [ChEBI] synonym: "farnesyltransferase inhibitors" RELATED [ChEBI] synonym: "geranylgeranyl diphosphate synthase (EC 2.5.1.29) inhibitor" RELATED [ChEBI] synonym: "geranylgeranyl diphosphate synthase (EC 2.5.1.29) inhibitors" RELATED [ChEBI] synonym: "geranylgeranyl diphosphate synthase inhibitor" RELATED [ChEBI] synonym: "geranylgeranyl diphosphate synthase inhibitors" RELATED [ChEBI] synonym: "geranylgeranyl pyrophosphate synthase inhibitor" RELATED [ChEBI] synonym: "geranylgeranyl pyrophosphate synthase inhibitors" RELATED [ChEBI] synonym: "geranylgeranyl pyrophosphate synthetase inhibitor" RELATED [ChEBI] synonym: "geranylgeranyl pyrophosphate synthetase inhibitors" RELATED [ChEBI] synonym: "geranylgeranyl-PP synthetase inhibitor" RELATED [ChEBI] synonym: "geranylgeranyl-PP synthetase inhibitors" RELATED [ChEBI] synonym: "GGPP synthase inhibitor" RELATED [ChEBI] synonym: "GGPP synthase inhibitors" RELATED [ChEBI] xref: Patent:EP1280891 xref: Patent:US2002004218 is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:64416 name: EC 1.3.1.43 (arogenate dehydrogenase) inhibitor namespace: chebi_ontology def: "An EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of arogenate dehydrogenase (EC 1.3.1.43)." [] subset: 3_STAR synonym: "arogenate dehydrogenase (EC 1.3.1.43) inhibitor" RELATED [ChEBI] synonym: "arogenate dehydrogenase (EC 1.3.1.43) inhibitors" RELATED [ChEBI] synonym: "arogenate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "arogenate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "cyclohexadienyl dehydrogenase inhibitor" RELATED [ChEBI] synonym: "cyclohexadienyl dehydrogenase inhibitors" RELATED [ChEBI] synonym: "EC 1.3.1.43 (arogenate dehydrogenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.3.1.43 inhibitor" RELATED [ChEBI] synonym: "EC 1.3.1.43 inhibitors" RELATED [ChEBI] synonym: "L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitor" RELATED [ChEBI] synonym: "L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitors" RELATED [ChEBI] synonym: "L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitor" RELATED [ChEBI] synonym: "L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitors" RELATED [ChEBI] synonym: "L-arogenate:NAD+ oxidoreductase inhibitor" RELATED [ChEBI] synonym: "L-arogenate:NAD+ oxidoreductase inhibitors" RELATED [ChEBI] synonym: "TyrA(a) inhibitor" RELATED [ChEBI] synonym: "TyrA(a) inhibitors" RELATED [ChEBI] xref: Wikipedia:Arogenate_dehydrogenase is_a: CHEBI:76857 ! EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor [Term] id: CHEBI:6444 name: Levorphanol namespace: chebi_ontology subset: 2_STAR synonym: "aromarone" RELATED [DrugCentral] synonym: "levo-dromoran" RELATED [DrugCentral] synonym: "levorphan" RELATED [DrugCentral] synonym: "Levorphanol" EXACT [KEGG_COMPOUND] synonym: "levorphanol tartrate" RELATED [DrugCentral] synonym: "N-Methyl-3-hydroxymorphinan" RELATED [DrugCentral] synonym: "racemorphan" RELATED [DrugCentral] xref: CAS:77-07-6 {source="KEGG COMPOUND"} xref: Drug_Central:1574 {source="DrugCentral"} xref: HMDB:HMDB0014992 xref: KEGG:C08014 xref: KEGG:D08123 is_a: CHEBI:25418 ! morphinane alkaloid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H23NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JAQUASYNZVUNQP-USXIJHARSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "257.17796" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31" xsd:string [Term] id: CHEBI:64448 name: arsonate(1-) namespace: chebi_ontology def: "The arsenic oxoanion formed by loss os a single proton from arsonic acid." [] subset: 3_STAR synonym: "hydrogen arsonate" EXACT IUPAC_NAME [IUPAC] xref: Reaxys:15943183 {source="Reaxys"} is_a: CHEBI:35776 ! arsenic oxoanion relationship: is_conjugate_acid_of CHEBI:29754 ! arsonate(2-) relationship: is_conjugate_base_of CHEBI:29850 ! arsonic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "AsH2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BUSBFZWLPXDYIC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.93570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.92254" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][As](O)([O-])=O" xsd:string [Term] id: CHEBI:64459 name: biaryl namespace: chebi_ontology def: "An organic aromatic compound whose structure contains two aromatic rings or ring systems, joined to each other by a single bond." [] subset: 3_STAR synonym: "biaryls" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:64477 name: monolignol namespace: chebi_ontology def: "A metabolite of plant origin (phytochemical) which acts as a source material for biosynthesis of both lignans and lignin." [] subset: 3_STAR synonym: "monolignols" RELATED [ChEBI] xref: Wikipedia:Monolignol is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:64558 name: methionine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3." [] subset: 3_STAR synonym: "2-ammonio-4-(methylsulfanyl)butanoate" RELATED [IUPAC] synonym: "2-azaniumyl-4-(methylsulfanyl)butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "methionine" RELATED [UniProt] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16811 ! methionine 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 "149.21100" 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([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:6456 name: lidocaine namespace: chebi_ontology def: "The monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline." [] subset: 3_STAR synonym: "2-(Diethylamino)-2',6'-acetoxylidide" RELATED [ChemIDplus] synonym: "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide" RELATED [ChemIDplus] synonym: "alpha-diethylamino-2,6-dimethylacetanilide" RELATED [NIST_Chemistry_WebBook] synonym: "Lidocaine" EXACT [KEGG_DRUG] synonym: "Lidoderm" RELATED BRAND_NAME [DrugBank] synonym: "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:2215784 {source="Beilstein"} xref: CAS:137-58-6 {source="NIST Chemistry WebBook"} xref: CAS:137-58-6 {source="ChemIDplus"} xref: Drug_Central:1579 {source="DrugCentral"} xref: DrugBank:DB00281 xref: HMDB:HMDB0014426 xref: KEGG:C07073 xref: KEGG:D00358 xref: LINCS:LSM-3165 xref: Patent:GB706409 xref: Patent:GB758224 xref: Patent:US2441498 xref: PMID:11106996 {source="Europe PMC"} xref: PMID:11120381 {source="Europe PMC"} xref: PMID:11431418 {source="Europe PMC"} xref: PMID:11692349 {source="Europe PMC"} xref: PMID:15056998 {source="Europe PMC"} xref: PMID:16668583 {source="Europe PMC"} xref: PMID:17214917 {source="Europe PMC"} xref: PMID:18940244 {source="Europe PMC"} xref: Reaxys:2215784 {source="Reaxys"} xref: VSDB:1903 xref: Wikipedia:Lidocaine is_a: CHEBI:22712 ! benzenes is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:42843 ! glycinamide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36333 ! local anaesthetic relationship: has_role CHEBI:38070 ! anti-arrhythmia 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 "C14H22N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NNJVILVZKWQKPM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.33736" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "234.17321" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CC(=O)Nc1c(C)cccc1C" xsd:string [Term] id: CHEBI:64570 name: EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of glycine hydroxymethyltransferase (EC 2.1.2.1)." [] subset: 3_STAR synonym: "5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitor" RELATED [ChEBI] synonym: "5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitors" RELATED [ChEBI] synonym: "allothreonine aldolase inhibitor" RELATED [ChEBI] synonym: "allothreonine aldolase inhibitors" RELATED [ChEBI] synonym: "EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.1.2.1 inhibitor" RELATED [ChEBI] synonym: "EC 2.1.2.1 inhibitors" RELATED [ChEBI] synonym: "glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitor" RELATED [ChEBI] synonym: "glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitors" RELATED [ChEBI] synonym: "glycine hydroxymethyltransferase inhibitor" RELATED [ChEBI] synonym: "glycine hydroxymethyltransferase inhibitors" RELATED [ChEBI] synonym: "L-serine hydroxymethyltransferase inhibitor" RELATED [ChEBI] synonym: "L-serine hydroxymethyltransferase inhibitors" RELATED [ChEBI] synonym: "L-threonine aldolase inhibitor" RELATED [ChEBI] synonym: "L-threonine aldolase inhibitors" RELATED [ChEBI] synonym: "serine aldolase inhibitor" RELATED [ChEBI] synonym: "serine aldolase inhibitors" RELATED [ChEBI] synonym: "serine hydroxymethylase inhibitor" RELATED [ChEBI] synonym: "serine hydroxymethylase inhibitors" RELATED [ChEBI] synonym: "serine hydroxymethyltransferase inhibitor" RELATED [ChEBI] synonym: "serine hydroxymethyltransferase inhibitors" RELATED [ChEBI] synonym: "serine transhydroxymethylase inhibitor" RELATED [ChEBI] synonym: "serine transhydroxymethylase inhibitors" RELATED [ChEBI] synonym: "threonine aldolase inhibitor" RELATED [ChEBI] synonym: "threonine aldolase inhibitors" RELATED [ChEBI] xref: Wikipedia:Glycine_hydroxymethyltransferase is_a: CHEBI:76874 ! EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor [Term] id: CHEBI:64571 name: NMDA receptor agonist namespace: chebi_ontology def: "An excitatory amino acid agonist which binds to NMDA receptors and triggers a response." [] subset: 3_STAR synonym: "N-methyl-D-aspartate receptor agonist" RELATED [ChEBI] synonym: "N-methyl-D-aspartate receptor agonists" RELATED [ChEBI] synonym: "NMDA receptor agonists" RELATED [ChEBI] synonym: "NMDAR agonist" RELATED [ChEBI] synonym: "NMDAR agonists" RELATED [ChEBI] is_a: CHEBI:50103 ! excitatory amino acid agonist [Term] id: CHEBI:64577 name: flour treatment agent namespace: chebi_ontology def: "A food additive which is added to flour or dough to improve baking quality and/or colour." [] subset: 3_STAR synonym: "dough improver" RELATED [ChEBI] synonym: "dough improvers" RELATED [ChEBI] synonym: "flour treatment agent" EXACT [ChEBI] synonym: "improving agent" RELATED [ChEBI] synonym: "improving agents" RELATED [ChEBI] xref: Wikipedia:Flour_treatment_agent is_a: CHEBI:64047 ! food additive [Term] id: CHEBI:64584 name: uremic toxin namespace: chebi_ontology def: "A toxin that accumulates in patients with chronic kidney disease." [] subset: 3_STAR synonym: "uremic toxins" RELATED [ChEBI] xref: Wikipedia:Uremic_toxin is_a: CHEBI:27026 ! toxin [Term] id: CHEBI:64588 name: glycine transporter 1 inhibitor namespace: chebi_ontology def: "Any glycine transporter inhibitor that interferes with the action of glycine 1 transporters." [] subset: 3_STAR synonym: "glycine transporter 1 inhibitors" RELATED [ChEBI] synonym: "GlyT1 inhibitor" RELATED [ChEBI] synonym: "GlyT1 inhibitors" RELATED [ChEBI] xref: PMID:17504107 {source="Europe PMC"} xref: PMID:18758757 {source="Europe PMC"} xref: PMID:20678516 {source="Europe PMC"} xref: PMID:21141920 {source="Europe PMC"} xref: PMID:21531289 {source="Europe PMC"} xref: PMID:22177408 {source="Europe PMC"} xref: Wikipedia:Glycine_transporter_1 is_a: CHEBI:85425 ! glycine transporter inhibitor [Term] id: CHEBI:64589 name: glycine receptor agonist namespace: chebi_ontology def: "An agonist that binds to and activates glycine receptors" [] subset: 3_STAR synonym: "glycine receptor agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:64598 name: 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one namespace: chebi_ontology def: "A differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells." [] subset: 3_STAR synonym: "1-((3,5-dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone" RELATED [ChemIDplus] synonym: "1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one" EXACT IUPAC_NAME [IUPAC] synonym: "C13H16Cl2O4" RELATED [SUBMITTER] synonym: "DIF 1" RELATED [ChEBI] synonym: "DIF-1" RELATED [SUBMITTER] synonym: "Dif-1 (dictyostelium)" RELATED [ChemIDplus] synonym: "Differentiation-inducing factor 1" RELATED [SUBMITTER] synonym: "differentiation-inducing factor-1" RELATED [SUBMITTER] synonym: "Morphogen differentiation inducing factor (dictyostelium)" RELATED [ChemIDplus] xref: CAS:111050-72-7 {source="ChemIDplus"} xref: PMID:12555068 {source="Europe PMC"} xref: PMID:1521542 {source="Europe PMC"} xref: PMID:15333995 {source="Europe PMC"} xref: PMID:15470253 {source="Europe PMC"} xref: PMID:1731750 {source="Europe PMC"} xref: PMID:18305004 {source="Europe PMC"} xref: PMID:19414353 {source="Europe PMC"} xref: PMID:20231486 {source="Europe PMC"} xref: PMID:20843378 {source="Europe PMC"} xref: PMID:7777565 {source="Europe PMC"} xref: PMID:8421680 {source="Europe PMC"} xref: PMID:9446571 {source="Europe PMC"} xref: Reaxys:9789620 {source="Reaxys"} xref: Wikipedia:Differentiation-inducing_factor is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25235 ! monomethoxybenzene is_a: CHEBI:33572 ! resorcinols is_a: CHEBI:64672 ! differentiation-inducing factor relationship: has_functional_parent CHEBI:90396 ! (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one relationship: has_role CHEBI:62488 ! signalling molecule relationship: is_conjugate_acid_of CHEBI:90397 ! 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H16Cl2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VUDQSRFCCHQIIU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "307.170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "306.04256" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O" xsd:string [Term] id: CHEBI:64600 name: C21-steroid hormone namespace: chebi_ontology def: "A steroid compound with a structure based on a 21-carbon (pregnane) skeleton that acts as a hormone." [] subset: 3_STAR synonym: "C21-steroid hormones" RELATED [ChEBI] is_a: CHEBI:26764 ! steroid hormone is_a: CHEBI:61313 ! C21-steroid [Term] id: CHEBI:64611 name: ether lipid namespace: chebi_ontology def: "A lipid similar in structure to a glycerolipid but in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage." [] subset: 3_STAR synonym: "ether glycerolipid" RELATED [ChEBI] synonym: "ether glycerolipids" RELATED [ChEBI] synonym: "ether lipids" RELATED [ChEBI] xref: PMID:21309516 {source="Europe PMC"} xref: PMID:22114698 {source="Europe PMC"} xref: PMID:22148427 {source="Europe PMC"} xref: PMID:22306069 {source="Europe PMC"} xref: PMID:22348073 {source="Europe PMC"} xref: PMID:22366205 {source="Europe PMC"} xref: PMID:22506086 {source="Europe PMC"} xref: PMID:22609598 {source="Europe PMC"} xref: Wikipedia:Ether_lipid is_a: CHEBI:18059 ! lipid is_a: CHEBI:52575 ! alkylglycerol [Term] id: CHEBI:64637 name: O-polysaccharide namespace: chebi_ontology alt_id: CHEBI:59542 def: "A repetitive glycan polysaccharide contained within a lipopolysaccharide (LPS). The O-antigen is attached to the core oligosaccharide, and comprises the outermost domain of the LPS molecule." [] subset: 3_STAR synonym: "O antigen" RELATED [SUBMITTER] synonym: "O polysaccharide" RELATED [ChEBI] synonym: "O-polysaccharides" RELATED [ChEBI] xref: PMID:27101383 {source="Europe PMC"} xref: PMID:27288973 {source="Europe PMC"} xref: PMID:27308202 {source="Europe PMC"} xref: PMID:27308210 {source="Europe PMC"} xref: PMID:27577896 {source="Europe PMC"} is_a: CHEBI:65212 ! polysaccharide derivative [Term] id: CHEBI:64641 name: divalent inorganic cation namespace: chebi_ontology def: "An inorganic cation with a valency of two." [] subset: 3_STAR is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:64645 name: amyloid-beta namespace: chebi_ontology alt_id: CHEBI:53002 def: "A peptide of 36-43 amino acids that is processed from the amyloid precursor protein. Appears to be the main constituent of amyloid plaques (deposits found in the brains of Alzheimer's disease patients)." [] subset: 3_STAR synonym: "amyloid beta" RELATED [SUBMITTER] synonym: "beta amyloid" RELATED [ChEBI] synonym: "beta-amyloid" RELATED [ChEBI] synonym: "beta-amyloids" RELATED [ChEBI] xref: KEGG:C16514 xref: KEGG:C16515 xref: PMID:21892760 {source="Europe PMC"} xref: PMID:22226401 {source="Europe PMC"} xref: PMID:22457725 {source="Europe PMC"} xref: PMID:22459190 {source="Europe PMC"} xref: PMID:22561032 {source="Europe PMC"} xref: PMID:22569063 {source="Europe PMC"} xref: Wikipedia:Beta_amyloid is_a: CHEBI:15841 ! polypeptide [Term] id: CHEBI:64670 name: EC 1.8.1.9 (thioredoxin reductase) inhibitor namespace: chebi_ontology def: "An EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of thioredoxin reductase (EC 1.8.1.9)." [] subset: 3_STAR synonym: "EC 1.8.1.9 (thioredoxin reductase) inhibitors" RELATED [ChEBI] synonym: "EC 1.8.1.9 inhibitor" RELATED [ChEBI] synonym: "EC 1.8.1.9 inhibitors" RELATED [ChEBI] synonym: "NADP-thioredoxin reductase inhibitor" RELATED [ChEBI] synonym: "NADP-thioredoxin reductase inhibitors" RELATED [ChEBI] synonym: "NADPH-thioredoxin reductase inhibitor" RELATED [ChEBI] synonym: "NADPH-thioredoxin reductase inhibitors" RELATED [ChEBI] synonym: "NADPH2:oxidized thioredoxin oxidoreductase inhibitor" RELATED [ChEBI] synonym: "NADPH2:oxidized thioredoxin oxidoreductase inhibitors" RELATED [ChEBI] synonym: "thioredoxin reductase (EC 1.8.1.9) inhibitor" RELATED [ChEBI] synonym: "thioredoxin reductase (EC 1.8.1.9) inhibitors" RELATED [ChEBI] synonym: "thioredoxin reductase (NADPH) inhibitor" RELATED [ChEBI] synonym: "thioredoxin reductase (NADPH) inhibitors" RELATED [ChEBI] synonym: "thioredoxin reductase inhibitor" RELATED [ChEBI] synonym: "thioredoxin reductase inhibitors" RELATED [ChEBI] synonym: "thioredoxin-disulfide reductase inhibitor" RELATED [ChEBI] synonym: "thioredoxin-disulfide reductase inhibitors" RELATED [ChEBI] synonym: "thioredoxin:NADP+ oxidoreductase inhibitor" RELATED [ChEBI] synonym: "thioredoxin:NADP+ oxidoreductase inhibitors" RELATED [ChEBI] synonym: "TrxR inhibitor" RELATED [ChEBI] synonym: "TrxR inhibitors" RELATED [ChEBI] xref: Wikipedia:Thioredoxin_reductase is_a: CHEBI:76869 ! EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor) inhibitor [Term] id: CHEBI:64672 name: differentiation-inducing factor namespace: chebi_ontology def: "An aromatic ketone that is penta- or hexaphenone bearing chloro, hydroxy and methoxy substituents on the benzene ring. A class of effector molecules isolated from Dictyostelium discoideum." [] subset: 3_STAR synonym: "differentiation-inducing factors" RELATED [ChEBI] xref: Wikipedia:Differentiation-inducing_factor is_a: CHEBI:33853 ! phenols is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:51683 ! methoxybenzenes is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:35224 ! effector [Term] id: CHEBI:64678 name: anthracycline cation namespace: chebi_ontology def: "An organic cation obtained by protonation of any anthracycline." [] subset: 3_STAR synonym: "anthracycline cations" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:48120 ! anthracycline [Term] id: CHEBI:64682 name: metronidazole(1+) namespace: chebi_ontology def: "An organic cation resulting from the addition of a proton to metronidazole." [] subset: 3_STAR is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:6909 ! metronidazole property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAOCPAMSLUNLGC-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.16190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.07167" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H+].Cc1ncc(n1CCO)[N+]([O-])=O" xsd:string [Term] id: CHEBI:64708 name: one-carbon compound namespace: chebi_ontology def: "An organic molecular entity containing a single carbon atom (C1)." [] subset: 3_STAR synonym: "one-carbon compounds" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:64709 name: organic acid namespace: chebi_ontology def: "Any organic molecular entity that is acidic and contains carbon in covalent linkage." [] subset: 3_STAR synonym: "organic acids" RELATED [ChEBI] is_a: CHEBI:72544 ! flavonoids 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:64712 name: trivalent inorganic cation namespace: chebi_ontology def: "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of three." [] subset: 3_STAR is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:6472 name: lincomycin namespace: chebi_ontology def: "A carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis." [] subset: 3_STAR synonym: "Cillimycin" RELATED [ChemIDplus] synonym: "lincomicina" RELATED INN [ChemIDplus] synonym: "Lincomycin" EXACT [KEGG_COMPOUND] synonym: "lincomycin" RELATED INN [WHO_MedNet] synonym: "lincomycine" RELATED INN [ChemIDplus] synonym: "lincomycinum" RELATED INN [ChemIDplus] synonym: "methyl 6,8-dideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside" RELATED [NIST_Chemistry_WebBook] xref: CAS:154-21-2 {source="KEGG COMPOUND"} xref: CAS:154-21-2 {source="ChemIDplus"} xref: Drug_Central:1582 {source="DrugCentral"} xref: DrugBank:DB01627 xref: HMDB:HMDB0015564 xref: KEGG:C06812 xref: KEGG:C14002 xref: KEGG:D00223 xref: KEGG:D02346 xref: LINCS:LSM-5602 xref: PMID:24324587 {source="Europe PMC"} xref: Reaxys:707677 {source="Reaxys"} xref: Wikipedia:Lincomycin is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:35275 ! S-glycosyl compound is_a: CHEBI:46770 ! pyrrolidinecarboxamide is_a: CHEBI:84186 ! L-proline derivative relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H34N2O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OJMMVQQUTAEWLP-KIDUDLJLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "406.53700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "406.21376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:64755 name: EDTA(2-) namespace: chebi_ontology def: "A tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA)." [] subset: 3_STAR synonym: "2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate" RELATED [IUPAC] synonym: "2,2',2'',2'''-(ethane-1,2-diyldiazaniumyl)tetraacetate" EXACT IUPAC_NAME [IUPAC] synonym: "EDTA" RELATED [UniProt] xref: MetaCyc:EDTA is_a: CHEBI:35754 ! tetracarboxylic acid anion relationship: is_conjugate_acid_of CHEBI:63131 ! EDTA(3-) relationship: is_conjugate_base_of CHEBI:4735 ! ethylenediaminetetraacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H14N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KCXVZYZYPLLWCC-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "290.22680" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "290.07611" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O" xsd:string [Term] id: CHEBI:64763 name: EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor namespace: chebi_ontology def: "An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that interferes with the action of phosphatidylinositol-specific phospholipase C (EC 3.1.4.11)." [] subset: 3_STAR synonym: "1-phosphatidyl-1D-myo-inositol-4,5-bisphosphate inositoltrisphosphohydrolase inhibitor" RELATED [ChEBI] synonym: "1-phosphatidyl-1D-myo-inositol-4,5-bisphosphate inositoltrisphosphohydrolase inhibitors" RELATED [ChEBI] synonym: "1-phosphatidyl-D-myo-inositol-4,5-bisphosphate inositoltrisphosphohydrolase inhibitor" RELATED [ChEBI] synonym: "1-phosphatidyl-D-myo-inositol-4,5-bisphosphate inositoltrisphosphohydrolase inhibitors" RELATED [ChEBI] synonym: "1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase inhibitor" RELATED [ChEBI] synonym: "1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.4.11 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.4.11 inhibitors" RELATED [ChEBI] synonym: "monophosphatidylinositol phosphodiesterase inhibitor" RELATED [ChEBI] synonym: "monophosphatidylinositol phosphodiesterase inhibitors" RELATED [ChEBI] synonym: "phosphatidylinositol phospholipase C inhibitor" RELATED [ChEBI] synonym: "phosphatidylinositol phospholipase C inhibitors" RELATED [ChEBI] synonym: "phosphatidylinositol-specific phospholipase C inhibitor" RELATED [ChEBI] synonym: "phosphatidylinositol-specific phospholipase C inhibitors" RELATED [ChEBI] synonym: "phosphoinositidase C inhibitor" RELATED [ChEBI] synonym: "phosphoinositidase C inhibitors" RELATED [ChEBI] synonym: "phosphoinositide phospholipase C (EC 3.1.4.11) inhibitor" RELATED [ChEBI] synonym: "phosphoinositide phospholipase C (EC 3.1.4.11) inhibitors" RELATED [ChEBI] synonym: "phosphoinositide phospholipase C inhibitor" RELATED [ChEBI] synonym: "phosphoinositide phospholipase C inhibitors" RELATED [ChEBI] synonym: "PI-PLC inhibitor" RELATED [ChEBI] synonym: "PI-PLC inhibitors" RELATED [ChEBI] synonym: "triphosphoinositide phosphodiesterase inhibitor" RELATED [ChEBI] synonym: "triphosphoinositide phosphodiesterase inhibitors" RELATED [ChEBI] xref: Wikipedia:Phosphatidylinositol-specific_phospholipase_C is_a: CHEBI:50218 ! EC 3.1.4.* (phosphoric diester hydrolase) inhibitor [Term] id: CHEBI:64816 name: doxorubicin(1+) namespace: chebi_ontology def: "An anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3." [] subset: 3_STAR synonym: "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "doxorubicin" RELATED [UniProt] synonym: "doxorubicin cation" RELATED [ChEBI] xref: Reaxys:5898339 {source="Reaxys"} is_a: CHEBI:64678 ! anthracycline cation relationship: is_conjugate_acid_of CHEBI:28748 ! doxorubicin property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C27H30NO11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOJJSUZBOXZQNB-TZSSRYMLSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "544.52720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "544.18134" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO" xsd:string [Term] id: CHEBI:6482 name: linuron namespace: chebi_ontology def: "A member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3." [] subset: 3_STAR synonym: "1-Methoxy-1-methyl-3-(3,4-dichlorophenyl)urea" RELATED [ChemIDplus] synonym: "3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea" EXACT IUPAC_NAME [IUPAC] synonym: "3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea" RELATED [NIST_Chemistry_WebBook] synonym: "N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl Urea" RELATED [NIST_Chemistry_WebBook] xref: CAS:330-55-2 {source="KEGG COMPOUND"} xref: CAS:330-55-2 {source="NIST Chemistry WebBook"} xref: CAS:330-55-2 {source="ChemIDplus"} xref: KEGG:C11007 xref: Pesticides:linuron {source="Alan Wood's Pesticides"} xref: PMID:23586778 {source="Europe PMC"} xref: PMID:24410802 {source="Europe PMC"} xref: PMID:25238184 {source="Europe PMC"} xref: PPDB:419 xref: Reaxys:2128725 {source="Reaxys"} is_a: CHEBI:134043 ! phenylureas is_a: CHEBI:23697 ! dichlorobenzene relationship: has_functional_parent CHEBI:44383 ! N-methyl urea relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C9H10Cl2N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XKJMBINCVNINCA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.09400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.01193" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1" xsd:string [Term] id: CHEBI:64857 name: cosmetic namespace: chebi_ontology def: "The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it." [] subset: 3_STAR synonym: "cosmetic component" RELATED [ChEBI] synonym: "cosmetics" RELATED [ChEBI] xref: Wikipedia:Cosmetics is_a: CHEBI:33232 ! application [Term] id: CHEBI:64909 name: poison namespace: chebi_ontology def: "Any substance that causes disturbance to organisms by chemical reaction or other activity on the molecular scale, when a sufficient quantity is absorbed by the organism." [] subset: 3_STAR synonym: "poisonous agent" RELATED [ChEBI] synonym: "poisonous agents" RELATED [ChEBI] synonym: "poisonous substance" RELATED [ChEBI] synonym: "poisonous substances" RELATED [ChEBI] synonym: "poisons" RELATED [ChEBI] synonym: "toxic agent" RELATED [ChEBI] synonym: "toxic agents" RELATED [ChEBI] synonym: "toxic substance" RELATED [ChEBI] synonym: "toxic substances" RELATED [ChEBI] xref: Wikipedia:Poison is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:64911 name: antimitotic namespace: chebi_ontology def: "Any compound that inhibits cell division (mitosis)." [] subset: 3_STAR synonym: "antimitotics" RELATED [ChEBI] synonym: "mitosis inhibitor" RELATED [ChEBI] synonym: "mitosis inhibitors" RELATED [ChEBI] synonym: "mitotic inhibitor" RELATED [ChEBI] synonym: "mitotic inhibitors" RELATED [ChEBI] xref: Wikipedia:Mitotic_inhibitor is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:64912 name: antimycobacterial drug namespace: chebi_ontology def: "A drug used to treat or prevent infections caused by Mycobacteria, a genus of actinobacteria. Aerobic and nonmotile, members of the genus include the pathogens responsible for causing tuberculosis and leprosy." [] subset: 3_STAR synonym: "antimycobacterial agent" RELATED [ChEBI] synonym: "antimycobacterial agents" RELATED [ChEBI] synonym: "antimycobacterial drugs" RELATED [ChEBI] synonym: "antimycobacterials" RELATED [ChEBI] synonym: "antimycobacterium" RELATED [ChEBI] is_a: CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:64915 name: antiplasmodial drug namespace: chebi_ontology def: "An antiparasitic drug which is effective against Apicomplexan parasites in the genus Plasmodium. The genus contains over 200 species and includes those responsible for malaria." [] subset: 3_STAR synonym: "antiplasmodial agent" RELATED [ChEBI] synonym: "antiplasmodial agents" RELATED [ChEBI] synonym: "antiplasmodial drugs" RELATED [ChEBI] synonym: "antiplasmodium agent" RELATED [ChEBI] synonym: "antiplasmodium agents" RELATED [ChEBI] synonym: "antiplasmodium drug" RELATED [ChEBI] synonym: "antiplasmodium drugs" RELATED [ChEBI] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:64926 name: serine protease inhibitor namespace: chebi_ontology def: "Any protease inhibitor that restricts the action of a serine protease." [] subset: 3_STAR synonym: "serine protease inhibitors" RELATED [ChEBI] synonym: "serine proteinase inhibitor" RELATED [ChEBI] synonym: "serine proteinase inhibitors" RELATED [ChEBI] is_a: CHEBI:37670 ! protease inhibitor [Term] id: CHEBI:64946 name: anti-HIV agent namespace: chebi_ontology def: "An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus." [] subset: 3_STAR synonym: "anti-AIDS agent" RELATED [ChEBI] synonym: "anti-AIDS agents" RELATED [ChEBI] synonym: "anti-HIV agents" RELATED [ChEBI] is_a: CHEBI:22587 ! antiviral agent [Term] id: CHEBI:6495 name: lipoprotein namespace: chebi_ontology def: "A clathrate complex consisting of a lipid enwrapped in a protein host without covalent binding in such a way that the complex has a hydrophilic outer surface consisting of all the protein and the polar ends of any phospholipids." [] subset: 3_STAR synonym: "Lipoprotein" EXACT [KEGG_COMPOUND] synonym: "lipoprotein particle" RELATED [ChEBI] synonym: "lipoproteins" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01834 is_a: CHEBI:33837 ! conjugated protein is_a: CHEBI:39024 ! clathrate compound relationship: has_part CHEBI:39015 ! apolipoprotein relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:64952 name: anti-HSV agent namespace: chebi_ontology def: "An antiviral agent that destroys or inhibits the replication of the herpes simplex virus (also known as the human herpes virus)." [] subset: 3_STAR synonym: "anti-herpes simplex virus agent" RELATED [ChEBI] synonym: "anti-herpes simplex virus agents" RELATED [ChEBI] synonym: "anti-HHV agent" RELATED [ChEBI] synonym: "anti-HHV agents" RELATED [ChEBI] synonym: "anti-HSV agents" RELATED [ChEBI] synonym: "anti-human herpes virus agent" RELATED [ChEBI] synonym: "anti-human herpes virus agents" RELATED [ChEBI] xref: Wikipedia:Herpes_simplex_virus is_a: CHEBI:22587 ! antiviral agent [Term] id: CHEBI:64953 name: anti-HSV-1 agent namespace: chebi_ontology def: "An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-1." [] subset: 3_STAR synonym: "anti-HHV-1 agent" RELATED [ChEBI] synonym: "anti-HHV-1 agents" RELATED [ChEBI] synonym: "anti-HHV-I agent" RELATED [ChEBI] synonym: "anti-HHV-I agents" RELATED [ChEBI] synonym: "anti-HSV-1 agents" RELATED [ChEBI] synonym: "anti-HSV-I agent" RELATED [ChEBI] synonym: "anti-HSV-I agents" RELATED [ChEBI] synonym: "anti-human herpes virus-1 agent" RELATED [ChEBI] synonym: "anti-human herpes virus-1 agents" RELATED [ChEBI] synonym: "anti-human herpes virus-I agent" RELATED [ChEBI] synonym: "anti-human herpes virus-I agents" RELATED [ChEBI] is_a: CHEBI:64952 ! anti-HSV agent [Term] id: CHEBI:64964 name: EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor namespace: chebi_ontology def: "A lipoxygenase inhibitor that interferes with the action of arachidonate 5-lipoxygenase (EC 1.13.11.34)." [] subset: 3_STAR synonym: "5-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "5-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "5-LOX inhibitor" RELATED [ChEBI] synonym: "5-LOX inhibitors" RELATED [ChEBI] synonym: "5delta-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "5delta-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "arachidonate 5-lipoxygenase (EC 1.13.11.34) inhibitor" RELATED [ChEBI] synonym: "arachidonate 5-lipoxygenase (EC 1.13.11.34) inhibitors" RELATED [ChEBI] synonym: "arachidonate 5-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "arachidonate 5-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "arachidonic 5-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "arachidonic 5-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "arachidonic acid 5-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "arachidonic acid 5-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "C-5-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "C-5-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "delta(5)-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "delta(5)-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.34 inhibitor" RELATED [ChEBI] synonym: "EC 1.13.11.34 inhibitors" RELATED [ChEBI] synonym: "leukotriene A4 synthase inhibitor" RELATED [ChEBI] synonym: "leukotriene A4 synthase inhibitors" RELATED [ChEBI] synonym: "leukotriene-A4 synthase inhibitor" RELATED [ChEBI] synonym: "leukotriene-A4 synthase inhibitors" RELATED [ChEBI] synonym: "LTA synthase inhibitor" RELATED [ChEBI] synonym: "LTA synthase inhibitors" RELATED [ChEBI] is_a: CHEBI:35856 ! lipoxygenase inhibitor [Term] id: CHEBI:64996 name: EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor namespace: chebi_ontology def: "A lipoxygenase inhibitor that interferes with the action of arachidonate 15-lipoxygenase (EC 1.13.11.33)." [] subset: 3_STAR synonym: "15-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "15-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "15-LOX inhibitor" RELATED [ChEBI] synonym: "15-LOX inhibitors" RELATED [ChEBI] synonym: "arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitor" RELATED [ChEBI] synonym: "arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitors" RELATED [ChEBI] synonym: "arachidonate 15-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "arachidonate 15-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "arachidonate:oxygen 15-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "arachidonate:oxygen 15-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitors" RELATED [ChEBI] synonym: "EC 1.13.11.33 inhibitor" RELATED [ChEBI] synonym: "EC 1.13.11.33 inhibitors" RELATED [ChEBI] synonym: "linoleic acid omega(6)-lipoxygenase inhibitor" RELATED [ChEBI] synonym: "linoleic acid omega(6)-lipoxygenase inhibitors" RELATED [ChEBI] synonym: "omega(6) lipoxygenase inhibitor" RELATED [ChEBI] synonym: "omega(6) lipoxygenase inhibitors" RELATED [ChEBI] xref: Wikipedia:ALOX15 is_a: CHEBI:35856 ! lipoxygenase inhibitor [Term] id: CHEBI:65001 name: EC 3.1.1.3 (triacylglycerol lipase) inhibitor namespace: chebi_ontology def: "Any EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that inhibits the action of triacylglycerol lipase (EC 3.1.1.3)." [] subset: 3_STAR synonym: "butyrinase inhibitor" RELATED [ChEBI] synonym: "butyrinase inhibitors" RELATED [ChEBI] synonym: "cacordase inhibitor" RELATED [ChEBI] synonym: "cacordase inhibitors" RELATED [ChEBI] synonym: "capalase L inhibitor" RELATED [ChEBI] synonym: "capalase L inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.3 (triacylglycerol lipase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.3 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.1.3 inhibitors" RELATED [ChEBI] synonym: "GEH inhibitor" RELATED [ChEBI] synonym: "GEH inhibitors" RELATED [ChEBI] synonym: "glycerol ester hydrolase inhibitor" RELATED [ChEBI] synonym: "glycerol ester hydrolase inhibitors" RELATED [ChEBI] synonym: "glycerol-ester hydrolase inhibitor" RELATED [ChEBI] synonym: "glycerol-ester hydrolase inhibitors" RELATED [ChEBI] synonym: "heparin releasable hepatic lipase inhibitor" RELATED [ChEBI] synonym: "heparin releasable hepatic lipase inhibitors" RELATED [ChEBI] synonym: "hepatic lipase inhibitor" RELATED [ChEBI] synonym: "hepatic lipase inhibitors" RELATED [ChEBI] synonym: "hepatic monoacylglycerol acyltransferase inhibitor" RELATED [ChEBI] synonym: "hepatic monoacylglycerol acyltransferase inhibitors" RELATED [ChEBI] synonym: "lipase inhibitor" RELATED [ChEBI] synonym: "lipase inhibitors" RELATED [ChEBI] synonym: "lipazin inhibitor" RELATED [ChEBI] synonym: "lipazin inhibitors" RELATED [ChEBI] synonym: "liver lipase inhibitor" RELATED [ChEBI] synonym: "liver lipase inhibitors" RELATED [ChEBI] synonym: "pancreatic lipase inhibitor" RELATED [ChEBI] synonym: "pancreatic lipase inhibitors" RELATED [ChEBI] synonym: "pancreatic triacylglycerol lipase inhibitor" RELATED [ChEBI] synonym: "pancreatic triacylglycerol lipase inhibitors" RELATED [ChEBI] synonym: "post-heparin plasma protamine-resistant lipase inhibitor" RELATED [ChEBI] synonym: "post-heparin plasma protamine-resistant lipase inhibitors" RELATED [ChEBI] synonym: "PPL inhibitor" RELATED [ChEBI] synonym: "PPL inhibitors" RELATED [ChEBI] synonym: "salt-resistant post-heparin lipase inhibitor" RELATED [ChEBI] synonym: "salt-resistant post-heparin lipase inhibitors" RELATED [ChEBI] synonym: "steapsin inhibitor" RELATED [ChEBI] synonym: "steapsin inhibitors" RELATED [ChEBI] synonym: "triacetinase inhibitor" RELATED [ChEBI] synonym: "triacetinase inhibitors" RELATED [ChEBI] synonym: "triacylglycerol ester hydrolase inhibitor" RELATED [ChEBI] synonym: "triacylglycerol ester hydrolase inhibitors" RELATED [ChEBI] synonym: "triacylglycerol lipase (EC 3.1.1.3) inhibitor" RELATED [ChEBI] synonym: "triacylglycerol lipase (EC 3.1.1.3) inhibitors" RELATED [ChEBI] synonym: "triacylglycerol lipase inhibitor" RELATED [ChEBI] synonym: "triacylglycerol lipase inhibitors" RELATED [ChEBI] synonym: "tributyrase inhibitor" RELATED [ChEBI] synonym: "tributyrase inhibitors" RELATED [ChEBI] synonym: "tributyrin esterase inhibitor" RELATED [ChEBI] synonym: "tributyrin esterase inhibitors" RELATED [ChEBI] synonym: "tributyrinase inhibitor" RELATED [ChEBI] synonym: "tributyrinase inhibitors" RELATED [ChEBI] synonym: "triglyceridase inhibitor" RELATED [ChEBI] synonym: "triglyceridase inhibitors" RELATED [ChEBI] synonym: "triglyceride hydrolase inhibitor" RELATED [ChEBI] synonym: "triglyceride hydrolase inhibitors" RELATED [ChEBI] synonym: "triglyceride lipase inhibitor" RELATED [ChEBI] synonym: "triglyceride lipase inhibitors" RELATED [ChEBI] synonym: "triolein hydrolase inhibitor" RELATED [ChEBI] synonym: "triolein hydrolase inhibitors" RELATED [ChEBI] synonym: "Tween hydrolase inhibitor" RELATED [ChEBI] synonym: "Tween hydrolase inhibitors" RELATED [ChEBI] synonym: "tween-hydrolysing esterase inhibitor" RELATED [ChEBI] synonym: "tween-hydrolyzing esterase inhibitors" RELATED [ChEBI] synonym: "Tweenase inhibitor" RELATED [ChEBI] synonym: "Tweenase inhibitors" RELATED [ChEBI] synonym: "Tweenesterase inhibitor" RELATED [ChEBI] synonym: "Tweenesterase inhibitors" RELATED [ChEBI] is_a: CHEBI:76773 ! EC 3.1.1.* (carboxylic ester hydrolase) inhibitor [Term] id: CHEBI:65023 name: anti-asthmatic agent namespace: chebi_ontology def: "Any compound that has anti-asthmatic effects." [] subset: 3_STAR synonym: "anti-asthmatic agents" RELATED [ChEBI] synonym: "antiasthmatic agent" RELATED [ChEBI] synonym: "antiasthmatic agents" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:6504 name: lithium carbonate namespace: chebi_ontology subset: 3_STAR synonym: "carbonic acid, dilithium salt" RELATED [ChemIDplus] synonym: "dilithium carbonate" RELATED [NIST_Chemistry_WebBook] synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "Li2CO3" RELATED [IUPAC] synonym: "Lithium carbonate" EXACT [KEGG_COMPOUND] synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3999191 {source="Beilstein"} xref: CAS:554-13-2 {source="KEGG COMPOUND"} xref: CAS:554-13-2 {source="ChemIDplus"} xref: CAS:554-13-2 {source="NIST Chemistry WebBook"} xref: Gmelin:1123452 {source="Gmelin"} xref: Gmelin:23965 {source="Gmelin"} xref: KEGG:C07964 xref: KEGG:D00801 xref: Wikipedia:Lithium_Carbonate is_a: CHEBI:35478 ! lithium salt is_a: CHEBI:46721 ! carbonate salt relationship: has_role CHEBI:35477 ! antimanic drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CLi2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3.2Li" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XGZVUEUWXADBQD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "73.89090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.01675" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Li+].[Li+].[O-]C([O-])=O" xsd:string [Term] id: CHEBI:65053 name: EC 4.1.1.19 (arginine decarboxylase) inhibitor namespace: chebi_ontology def: "An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of arginine decarboxylase (EC 4.1.1.19)." [] subset: 3_STAR synonym: "ADC inhibitor" RELATED [ChEBI] synonym: "ADC inhibitors" RELATED [ChEBI] synonym: "arginine decarboxylase (EC 4.1.1.19) inhibitor" RELATED [ChEBI] synonym: "arginine decarboxylase (EC 4.1.1.19) inhibitors" RELATED [ChEBI] synonym: "arginine decarboxylase inhibitor" RELATED [ChEBI] synonym: "arginine decarboxylase inhibitors" RELATED [ChEBI] synonym: "EC 4.1.1.19 (arginine decarboxylase) inhibitors" RELATED [ChEBI] synonym: "EC 4.1.1.19 inhibitor" RELATED [ChEBI] synonym: "EC 4.1.1.19 inhibitors" RELATED [ChEBI] synonym: "L-arginine carboxy-lyase (agmatine-forming) inhibitor" RELATED [ChEBI] synonym: "L-arginine carboxy-lyase (agmatine-forming) inhibitors" RELATED [ChEBI] synonym: "L-arginine carboxy-lyase inhibitor" RELATED [ChEBI] synonym: "L-arginine carboxy-lyase inhibitors" RELATED [ChEBI] synonym: "SpeA inhibitor" RELATED [ChEBI] synonym: "SpeA inhibitors" RELATED [ChEBI] is_a: CHEBI:76906 ! EC 4.1.1.* (carboxy-lyase) inhibitor [Term] id: CHEBI:65056 name: EC 3.1.3.11 (fructose-bisphosphatase) inhibitor namespace: chebi_ontology def: "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of fructose-bisphosphatase (EC 3.1.3.11)." [] subset: 3_STAR synonym: "D-fructose 1,6-diphosphatase inhibitor" RELATED [ChEBI] synonym: "D-fructose 1,6-diphosphatase inhibitors" RELATED [ChEBI] synonym: "D-fructose-1,6-bisphosphate 1-phosphohydrolase inhibitor" RELATED [ChEBI] synonym: "D-fructose-1,6-bisphosphate 1-phosphohydrolase inhibitors" RELATED [ChEBI] synonym: "D-fructose-1,6-bisphosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "D-fructose-1,6-bisphosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.11 (fructose-bisphosphatase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.11 inhibitor" RELATED [ChEBI] synonym: "EC 3.1.3.11 inhibitors" RELATED [ChEBI] synonym: "FBPase inhibitor" RELATED [ChEBI] synonym: "FBPase inhibitors" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphatase inhibitor" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphatase inhibitors" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphate 1-phosphatase inhibitor" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphate 1-phosphatase inhibitors" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "fructose 1,6-bisphosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "fructose 1,6-diphosphatase inhibitor" RELATED [ChEBI] synonym: "fructose 1,6-diphosphatase inhibitors" RELATED [ChEBI] synonym: "fructose 1,6-diphosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "fructose 1,6-diphosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "fructose bisphosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "fructose bisphosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "fructose diphosphatase inhibitor" RELATED [ChEBI] synonym: "fructose diphosphatase inhibitors" RELATED [ChEBI] synonym: "fructose diphosphate phosphatase inhibitor" RELATED [ChEBI] synonym: "fructose diphosphate phosphatase inhibitors" RELATED [ChEBI] synonym: "fructose-bisphosphatase (EC 3.1.3.11) inhibitor" RELATED [ChEBI] synonym: "fructose-bisphosphatase (EC 3.1.3.11) inhibitors" RELATED [ChEBI] synonym: "fructose-bisphosphatase inhibitor" RELATED [ChEBI] synonym: "fructose-bisphosphatase inhibitors" RELATED [ChEBI] synonym: "hexose bisphosphatase inhibitor" RELATED [ChEBI] synonym: "hexose bisphosphatase inhibitors" RELATED [ChEBI] synonym: "hexose diphosphatase inhibitor" RELATED [ChEBI] xref: Wikipedia:Fructose_1\,6-bisphosphatase is_a: CHEBI:76775 ! EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor [Term] id: CHEBI:65057 name: adenosine A1 receptor agonist namespace: chebi_ontology def: "An agonist at the A1 receptor." [] subset: 3_STAR synonym: "adenosine A1 receptor agonists" RELATED [ChEBI] xref: Wikipedia:Adenosine_A1_receptor is_a: CHEBI:73311 ! adenosine receptor agonist [Term] id: CHEBI:65064 name: EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor namespace: chebi_ontology def: "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of cyclopropane fatty acid synthase (EC 2.1.1.79)." [] subset: 3_STAR synonym: "CFA synthase inhibitor" RELATED [ChEBI] synonym: "CFA synthase inhibitors" RELATED [ChEBI] synonym: "cyclopropane fatty acid synthase inhibitors" RELATED [ChEBI] synonym: "cyclopropane fatty acid synthetase inhibitor" RELATED [ChEBI] synonym: "cyclopropane fatty acid synthetase inhibitors" RELATED [ChEBI] synonym: "cyclopropane synthase inhibitor" RELATED [ChEBI] synonym: "cyclopropane synthase inhibitors" RELATED [ChEBI] synonym: "cyclopropane synthetase inhibitor" RELATED [ChEBI] synonym: "cyclopropane synthetase inhibitors" RELATED [ChEBI] synonym: "cyclopropane-fatty-acyl-phospholipid synthase (EC 2.1.1.79) inhibitor" RELATED [ChEBI] synonym: "cyclopropane-fatty-acyl-phospholipid synthase (EC 2.1.1.79) inhibitors" RELATED [ChEBI] synonym: "cyclopropane-fatty-acyl-phospholipid synthase inhibitor" RELATED [ChEBI] synonym: "cyclopropane-fatty-acyl-phospholipid synthase inhibitors" RELATED [ChEBI] synonym: "EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.1.1.79 inhibitor" RELATED [ChEBI] synonym: "EC 2.1.1.79 inhibitors" RELATED [ChEBI] synonym: "S-adenosyl-L-methionine:unsaturated-phospholipid methyltransferase (cyclising) inhibitor" RELATED [ChEBI] synonym: "S-adenosyl-L-methionine:unsaturated-phospholipid methyltransferase (cyclising) inhibitors" RELATED [ChEBI] synonym: "S-adenosyl-L-methionine:unsaturated-phospholipid methyltransferase (cyclizing) inhibitor" RELATED [ChEBI] synonym: "S-adenosyl-L-methionine:unsaturated-phospholipid methyltransferase (cyclizing) inhibitors" RELATED [ChEBI] synonym: "unsaturated-phospholipid methyltransferase inhibitor" RELATED [ChEBI] synonym: "unsaturated-phospholipid methyltransferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76871 ! EC 2.1.1.* (methyltransferases) inhibitor [Term] id: CHEBI:65065 name: EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor namespace: chebi_ontology def: "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of site-specific DNA-methyltransferase (adenine-specific), EC 2.1.1.72." [] subset: 3_STAR synonym: "Dam inhibitor" RELATED [ChEBI] synonym: "Dam inhibitors" RELATED [ChEBI] synonym: "DNA adenine methyltransferase inhibitor" RELATED [ChEBI] synonym: "DNA adenine methyltransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.1.1.72 (site-specific DNA-methyltransferase (adenine-specific)) inhibitor" RELATED [ChEBI] synonym: "EC 2.1.1.72 (site-specific DNA-methyltransferase (adenine-specific)) inhibitors" RELATED [ChEBI] synonym: "EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitors" RELATED [ChEBI] synonym: "EC 2.1.1.72 inhibitor" RELATED [ChEBI] synonym: "EC 2.1.1.72 inhibitors" RELATED [ChEBI] synonym: "modification methylase inhibitor" RELATED [ChEBI] synonym: "modification methylase inhibitors" RELATED [ChEBI] synonym: "restriction-modification system inhibitor" RELATED [ChEBI] synonym: "restriction-modification system inhibitors" RELATED [ChEBI] synonym: "site-specific DNA-methyltransferase (adenine-specific) (EC 2.1.1.72) inhibitor" RELATED [ChEBI] synonym: "site-specific DNA-methyltransferase (adenine-specific) (EC 2.1.1.72) inhibitors" RELATED [ChEBI] synonym: "site-specific DNA-methyltransferase (adenine-specific) inhibitor" RELATED [ChEBI] synonym: "site-specific DNA-methyltransferase (adenine-specific) inhibitors" RELATED [ChEBI] is_a: CHEBI:76871 ! EC 2.1.1.* (methyltransferases) inhibitor [Term] id: CHEBI:65172 name: ximelagatran namespace: chebi_ontology def: "A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage." [] subset: 3_STAR synonym: "ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate" RELATED [ChEBI] synonym: "ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate" EXACT IUPAC_NAME [IUPAC] synonym: "Exanta" RELATED [SUBMITTER] synonym: "Exarta" RELATED [SUBMITTER] synonym: "H 376-95" RELATED [ChemIDplus] synonym: "H 376/95" RELATED [ChemIDplus] synonym: "H 37695" RELATED [ChemIDplus] synonym: "ximelagatran" RELATED INN [WHO_MedNet] synonym: "ximelagatran (oxime form)" RELATED [ChEBI] synonym: "ximelagatranum" RELATED INN [WHO_MedNet] xref: CAS:192939-46-1 {source="KEGG DRUG"} xref: CAS:192939-46-1 {source="ChemIDplus"} xref: Drug_Central:2852 {source="DrugCentral"} xref: DrugBank:DB04898 {source="SUBMITTER"} xref: KEGG:D01981 {source="SUBMITTER"} xref: PMID:12846595 {source="Europe PMC"} xref: PMID:15487959 {source="Europe PMC"} xref: PMID:16084146 {source="Europe PMC"} xref: PMID:16106594 {source="Europe PMC"} xref: PMID:16123912 {source="Europe PMC"} xref: PMID:16511607 {source="Europe PMC"} xref: PMID:16767816 {source="Europe PMC"} xref: PMID:17319469 {source="Europe PMC"} xref: PMID:17636192 {source="Europe PMC"} xref: PMID:19028773 {source="Europe PMC"} xref: PMID:20020269 {source="Europe PMC"} xref: PMID:28338626 {source="Europe PMC"} xref: Reaxys:14559655 {source="Reaxys"} xref: Wikipedia:Ximelagatran is_a: CHEBI:140325 ! secondary carboxamide is_a: CHEBI:140326 ! tertiary carboxamide is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:38777 ! azetidines is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:65234 ! amidoxime relationship: has_functional_parent CHEBI:43966 ! melagatran relationship: has_role CHEBI:50249 ! anticoagulant relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:64926 ! serine protease inhibitor relationship: has_role CHEBI:65232 ! EC 3.4.21.5 (thrombin) inhibitor relationship: is_tautomer_of CHEBI:136702 ! ximelagatran (hydroxylamine form) 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 "473.56520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "473.26382" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO" xsd:string [Term] id: CHEBI:65173 name: iloperidone namespace: chebi_ontology def: "A member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia." [] subset: 3_STAR synonym: "1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC] synonym: "1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone" RELATED [ChEBI] synonym: "4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone" RELATED [ChemIDplus] synonym: "Fanapt" RELATED BRAND_NAME [SUBMITTER] synonym: "Fanapta" RELATED BRAND_NAME [SUBMITTER] synonym: "iloperidona" RELATED INN [WHO_MedNet] synonym: "iloperidone" RELATED INN [WHO_MedNet] synonym: "iloperidonum" RELATED INN [WHO_MedNet] synonym: "Zomaril" RELATED BRAND_NAME [SUBMITTER] xref: CAS:133454-47-4 {source="SUBMITTER"} xref: CAS:133454-47-4 {source="ChemIDplus"} xref: Drug_Central:3294 {source="DrugCentral"} xref: KEGG:D02666 {source="SUBMITTER"} xref: LINCS:LSM-5598 xref: PMID:21289324 {source="Europe PMC"} xref: PMID:21474903 {source="Europe PMC"} xref: PMID:21600386 {source="Europe PMC"} xref: PMID:22161738 {source="Europe PMC"} xref: PMID:22217439 {source="Europe PMC"} xref: PMID:22453868 {source="Europe PMC"} xref: PMID:22465688 {source="Europe PMC"} xref: PMID:22617084 {source="Europe PMC"} xref: Reaxys:7233425 {source="Reaxys"} xref: Wikipedia:Iloperidone is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:51545 ! 1,2-benzoxazoles is_a: CHEBI:51867 ! methyl ketone is_a: CHEBI:63534 ! monoamine is_a: CHEBI:76224 ! aromatic ketone relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48561 ! dopaminergic antagonist relationship: has_role CHEBI:65191 ! second generation antipsychotic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C24H27FN2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMXHEBAFVSFQEX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "426.48060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "426.19549" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O" xsd:string [Term] id: CHEBI:65190 name: first generation antipsychotic namespace: chebi_ontology def: "Antipsychotic drugs which can have different modes of action but which tend to be more likely than second generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements; such body movements can become permanent even after treatment has ceased." [] subset: 3_STAR synonym: "first generation antipsychotic agent" RELATED [ChEBI] synonym: "first generation antipsychotic agents" RELATED [ChEBI] synonym: "first generation antipsychotic drug" RELATED [ChEBI] synonym: "first generation antipsychotic drugs" RELATED [ChEBI] synonym: "first generation antipsychotics" RELATED [ChEBI] synonym: "typical antipsychotic" RELATED [ChEBI] synonym: "typical antipsychotic agent" RELATED [ChEBI] synonym: "typical antipsychotic agents" RELATED [ChEBI] synonym: "typical antipsychotic drug" RELATED [ChEBI] synonym: "typical antipsychotic drugs" RELATED [ChEBI] synonym: "typical antipsychotics" RELATED [ChEBI] xref: Wikipedia:Typical_antipsychotic is_a: CHEBI:35476 ! antipsychotic agent [Term] id: CHEBI:65191 name: second generation antipsychotic namespace: chebi_ontology def: "Antipsychotic drugs which can have different modes of action but which tend to be less likely than first generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements." [] subset: 3_STAR synonym: "atypical antipsychotic" RELATED [ChEBI] synonym: "atypical antipsychotic agent" RELATED [ChEBI] synonym: "atypical antipsychotic agents" RELATED [ChEBI] synonym: "atypical antipsychotic drug" RELATED [ChEBI] synonym: "atypical antipsychotic drugs" RELATED [ChEBI] synonym: "atypical antipsychotics" RELATED [ChEBI] synonym: "second generation antipsychotic agent" RELATED [ChEBI] synonym: "second generation antipsychotic agents" RELATED [ChEBI] synonym: "second generation antipsychotic drug" RELATED [ChEBI] synonym: "second generation antipsychotic drugs" RELATED [ChEBI] synonym: "second generation antipsychotics" RELATED [ChEBI] is_a: CHEBI:35476 ! antipsychotic agent [Term] id: CHEBI:65212 name: polysaccharide derivative namespace: chebi_ontology def: "A carbohydrate derivative that is any derivative of a polysaccharide." [] subset: 3_STAR synonym: "polysaccharide derivatives" RELATED [ChEBI] is_a: CHEBI:167559 ! glycan is_a: CHEBI:33694 ! biomacromolecule is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_functional_parent CHEBI:18154 ! polysaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:65232 name: EC 3.4.21.5 (thrombin) inhibitor namespace: chebi_ontology def: "An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of thrombin (EC 3.4.21.5)." [] subset: 3_STAR synonym: "activated blood-coagulation factor II inhibitor" RELATED [ChEBI] synonym: "activated blood-coagulation factor II inhibitors" RELATED [ChEBI] synonym: "beta-thrombin inhibitor" RELATED [ChEBI] synonym: "beta-thrombin inhibitors" RELATED [ChEBI] synonym: "blood-coagulation factor IIa inhibitor" RELATED [ChEBI] synonym: "blood-coagulation factor IIa inhibitors" RELATED [ChEBI] synonym: "E thrombin inhibitor" RELATED [ChEBI] synonym: "E thrombin inhibitors" RELATED [ChEBI] synonym: "EC 3.4.21.5 (thrombin) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.21.5 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.21.5 inhibitors" RELATED [ChEBI] synonym: "factor IIa inhibitor" RELATED [ChEBI] synonym: "factor IIa inhibitors" RELATED [ChEBI] synonym: "fibrinogenase inhibitor" RELATED [ChEBI] synonym: "fibrinogenase inhibitors" RELATED [ChEBI] synonym: "gamma-thrombin inhibitor" RELATED [ChEBI] synonym: "gamma-thrombin inhibitors" RELATED [ChEBI] synonym: "thrombase inhibitor" RELATED [ChEBI] synonym: "thrombase inhibitors" RELATED [ChEBI] synonym: "thrombin (EC 3.4.21.5) inhibitor" RELATED [ChEBI] synonym: "thrombin (EC 3.4.21.5) inhibitors" RELATED [ChEBI] synonym: "thrombin inhibitor" RELATED [ChEBI] synonym: "thrombin inhibitors" RELATED [ChEBI] synonym: "thrombin-C inhibitor" RELATED [ChEBI] synonym: "thrombin-C inhibitors" RELATED [ChEBI] synonym: "thrombofort inhibitor" RELATED [ChEBI] synonym: "thrombofort inhibitors" RELATED [ChEBI] synonym: "tropostasin inhibitor" RELATED [ChEBI] synonym: "tropostasin inhibitors" RELATED [ChEBI] is_a: CHEBI:5924 ! EC 3.4.21.* (serine endopeptidase) inhibitor [Term] id: CHEBI:65234 name: amidoxime namespace: chebi_ontology def: "Amidines of general formula RC(=NOH)NR(1)R(2), in which the imino nitrogen is substituted by a hydroxy group." [] subset: 3_STAR synonym: "amidoximes" RELATED [ChEBI] is_a: CHEBI:2634 ! amidine [Term] id: CHEBI:65255 name: food preservative namespace: chebi_ontology def: "Substances which are added to food in order to prevent decomposition caused by microbial growth or by undesirable chemical changes." [] subset: 3_STAR synonym: "food preservatives" RELATED [ChEBI] is_a: CHEBI:64047 ! food additive [Term] id: CHEBI:65256 name: antimicrobial food preservative namespace: chebi_ontology def: "A food preservative which prevents decomposition of food by preventing the growth of fungi or bacteria. In European countries, E-numbers for permitted food preservatives are from E200 to E299, divided into sorbates (E200-209), benzoates (E210-219), sulfites (E220-229), phenols and formates (E230-239), nitrates (E240-259), acetates (E260-269), lactates (E270-279), propionates (E280-289) and others (E290-299)." [] subset: 3_STAR synonym: "antimicrobial food preservatives" RELATED [ChEBI] synonym: "antimicrobial preservative" RELATED [ChEBI] synonym: "antimicrobial preservatives" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent is_a: CHEBI:65255 ! food preservative [Term] id: CHEBI:65259 name: GABA antagonist namespace: chebi_ontology def: "A compound that inhibits the action of gamma-aminobutyric acid." [] subset: 3_STAR synonym: "GABA antagonists" RELATED [ChEBI] synonym: "gamma-aminobutyric acid receptor antagonist" RELATED [ChEBI] synonym: "gamma-aminobutyric acid receptor antagonists" RELATED [ChEBI] xref: Wikipedia:GABA_antagonist is_a: CHEBI:48706 ! antagonist is_a: CHEBI:51374 ! GABA agent [Term] id: CHEBI:65265 name: antacid namespace: chebi_ontology def: "Any substance which is used to neutralise stomach acidity." [] subset: 3_STAR synonym: "antacids" RELATED [ChEBI] xref: Wikipedia:Antacid is_a: CHEBI:23888 ! drug is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:65296 name: primary ammonium ion namespace: chebi_ontology def: "An ammonium ion derivative resulting from the protonation of the nitrogen atom of a primary amino compound. Major species at pH 7.3." [] subset: 3_STAR synonym: "a primary amine" RELATED [UniProt] synonym: "substituted ammonium" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:50994 ! primary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3NR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.031" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][*]" xsd:string [Term] id: CHEBI:65311 name: corticotropin-releasing hormone namespace: chebi_ontology def: "A family of peptide hormones derived from a 191-membered prehormone, secreted by the paraventricular nucleus (PVN) of the hypothalamus in response to stress. The first full sequence was discovered in sheep, those in rats and humans differ from the ovine sequence by 7 amino acids." [] subset: 3_STAR synonym: "corticotropin-releasing factor" RELATED [ChEBI] synonym: "CRH" RELATED [ChEBI] xref: PMID:22494987 {source="Europe PMC"} xref: PMID:6267699 {source="Europe PMC"} xref: Wikipedia:Corticotropin-releasing_hormone is_a: CHEBI:15841 ! polypeptide is_a: CHEBI:25905 ! peptide hormone is_a: CHEBI:33694 ! biomacromolecule relationship: has_role CHEBI:25512 ! neurotransmitter [Term] id: CHEBI:65321 name: terpenoid indole alkaloid namespace: chebi_ontology def: "An indole alkaloid which is biosynthesised from L-tryptophan and isoprenoid building blocks." [] subset: 3_STAR synonym: "terpenoid indole alkaloids" RELATED [ChEBI] is_a: CHEBI:38958 ! indole alkaloid [Term] id: CHEBI:65323 name: monoterpenoid indole alkaloid namespace: chebi_ontology def: "A terpenoid indole alkaloid which is biosynthesised from L-tryptophan and diisoprenoid (usually secolaganin) building blocks." [] subset: 3_STAR synonym: "monoterpenoid indole alkaloids" RELATED [ChEBI] xref: PMID:18280746 {source="Europe PMC"} xref: PMID:20717879 {source="Europe PMC"} xref: PMID:21425787 {source="Europe PMC"} xref: PMID:22679912 {source="Europe PMC"} is_a: CHEBI:65321 ! terpenoid indole alkaloid [Term] id: CHEBI:6541 name: losartan namespace: chebi_ontology def: "A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position" [] subset: 3_STAR synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol" EXACT IUPAC_NAME [IUPAC] synonym: "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol" RELATED [IUPAC] synonym: "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole" RELATED [IUPHAR] synonym: "Losartan" EXACT [KEGG_COMPOUND] synonym: "losartan" RELATED INN [ChemIDplus] xref: Beilstein:4770867 {source="Beilstein"} xref: CAS:114798-26-4 {source="ChemIDplus"} xref: CAS:114798-26-4 {source="KEGG COMPOUND"} xref: Drug_Central:1610 {source="DrugCentral"} xref: DrugBank:DB00678 xref: HMDB:HMDB0014816 xref: KEGG:C07072 xref: KEGG:D08146 xref: LINCS:LSM-3701 xref: Patent:EP253310 xref: Patent:US5138069 xref: PMID:11115412 {source="Europe PMC"} xref: PMID:11589260 {source="Europe PMC"} xref: PMID:12561964 {source="Europe PMC"} xref: PMID:15703421 {source="Europe PMC"} xref: PMID:18800450 {source="Europe PMC"} xref: PMID:18800451 {source="Europe PMC"} xref: PMID:18800458 {source="Europe PMC"} xref: PMID:18940180 {source="Europe PMC"} xref: PMID:31299855 {source="Europe PMC"} xref: PMID:31613648 {source="Europe PMC"} xref: PMID:31636311 {source="Europe PMC"} xref: PMID:31893179 {source="Europe PMC"} xref: PMID:32048541 {source="Europe PMC"} xref: Reaxys:4770867 {source="Reaxys"} xref: Wikipedia:Losartan is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:48420 ! biphenylyltetrazole relationship: has_role CHEBI:35674 ! antihypertensive agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:51451 ! endothelin receptor antagonist relationship: has_role CHEBI:61016 ! angiotensin receptor antagonist relationship: is_conjugate_acid_of CHEBI:149504 ! losartan(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H22ClN6O.K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23ClN6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H23ClN6O/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,(H,25,26,27,28)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PSIFNNKUMBGKDQ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "422.91100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "422.16219" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" xsd:string [Term] id: CHEBI:6651 name: malathion namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R) and (S)-malathion. It is a broad spectrum organophosphate proinsecticide used to control a wide range of pests including Coleoptera, Diptera, fruit flies, mosquitos and spider mites." [] subset: 3_STAR synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" RELATED [NIST_Chemistry_WebBook] synonym: "carbophos" RELATED [NIST_Chemistry_WebBook] synonym: "diethyl ((dimethoxyphosphinothioyl)thio)butanedioate" RELATED [ChEBI] synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" RELATED [ChemIDplus] synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" RELATED [ChEBI] synonym: "Karbofos" RELATED [ChemIDplus] synonym: "Malathion" EXACT [KEGG_COMPOUND] synonym: "Maldison" RELATED [NIST_Chemistry_WebBook] synonym: "mercaptothion" RELATED [NIST_Chemistry_WebBook] synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" RELATED [ChemIDplus] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" RELATED [ChemIDplus] synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" RELATED [ChemIDplus] synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" RELATED [ChemIDplus] synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" RELATED [ChemIDplus] synonym: "rac-diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1804525 {source="ChemIDplus"} xref: CAS:121-75-5 {source="KEGG COMPOUND"} xref: CAS:121-75-5 {source="ChemIDplus"} xref: CAS:121-75-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:1626 {source="DrugCentral"} xref: DrugBank:DB00772 xref: KEGG:C07497 xref: KEGG:D00534 xref: PMID:16083681 {source="Europe PMC"} xref: PMID:19399610 {source="Europe PMC"} xref: PMID:28950791 {source="Europe PMC"} xref: PMID:29235025 {source="Europe PMC"} xref: PMID:29792547 {source="Europe PMC"} xref: PMID:29852369 {source="Europe PMC"} xref: Reaxys:1804525 {source="Reaxys"} xref: Wikipedia:Malathion is_a: CHEBI:25715 ! organothiophosphate insecticide is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:141475 ! (R)-malathion relationship: has_part CHEBI:141476 ! (S)-malathion relationship: has_role CHEBI:136644 ! proinsecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:38706 ! pediculicide relationship: has_role CHEBI:73333 ! scabicide [Term] id: CHEBI:66873 name: C4-dicarboxylic acid namespace: chebi_ontology def: "Any dicarboxylic acid that contains four carbon atoms." [] subset: 3_STAR synonym: "C4-dicarboxylic acids" RELATED [ChEBI] is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:61336 ! C4-dicarboxylate [Term] id: CHEBI:66891 name: 5-nitro-o-toluidine namespace: chebi_ontology def: "A C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine." [] subset: 3_STAR synonym: "1-Amino-2-methyl-5-nitrobenzene" RELATED [ChemIDplus] synonym: "2-Amino-4-nitrotoluene" RELATED [ChemIDplus] synonym: "2-Methyl-5-nitro-benzeneamine" RELATED [ChemIDplus] synonym: "2-methyl-5-nitroaniline" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methyl-5-nitrobenzenamine" RELATED [ChemIDplus] synonym: "3-Nitro-6-methylaniline" RELATED [ChemIDplus] synonym: "4-Nitro-2-aminotoluene" RELATED [ChemIDplus] synonym: "5-Nitro-2-methylaniline" RELATED [ChemIDplus] synonym: "5-Nitro-2-toluidine" RELATED [ChemIDplus] synonym: "5-Nitro-o-toluidine" EXACT [KEGG_COMPOUND] synonym: "6-Methyl-3-nitroaniline" RELATED [ChemIDplus] synonym: "o-amino-p-nitrotoluene" RELATED [ChEBI] xref: CAS:99-55-8 {source="KEGG COMPOUND"} xref: CAS:99-55-8 {source="ChemIDplus"} xref: CAS:99-55-8 {source="NIST Chemistry WebBook"} xref: KEGG:C16398 xref: PMID:1650428 {source="Europe PMC"} xref: Reaxys:879021 {source="Reaxys"} is_a: CHEBI:35716 ! C-nitro compound relationship: has_functional_parent CHEBI:66892 ! o-toluidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DSBIJCMXAIKKKI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.15060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.05858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ccc(cc1N)[N+]([O-])=O" xsd:string [Term] id: CHEBI:66892 name: o-toluidine namespace: chebi_ontology def: "An aminotoluene in which the amino substituent is ortho to the methyl group." [] subset: 3_STAR synonym: "1-Amino-2-methylbenzene" RELATED [ChemIDplus] synonym: "1-Methyl-2-aminobenzene" RELATED [ChemIDplus] synonym: "2-Amino-1-methylbenzene" RELATED [ChemIDplus] synonym: "2-Aminotoluene" RELATED [KEGG_COMPOUND] synonym: "2-Aminotoluene" RELATED [ChemIDplus] synonym: "2-Methyl-1-aminobenzene" RELATED [ChemIDplus] synonym: "2-methylaniline" EXACT IUPAC_NAME [IUPAC] synonym: "2-Methylbenzamine" RELATED [ChemIDplus] synonym: "2-Methylbenzenamine" RELATED [ChemIDplus] synonym: "2-Toluidine" RELATED [ChemIDplus] synonym: "o-Aminotoluene" RELATED [ChemIDplus] synonym: "o-Methylaniline" RELATED [ChemIDplus] synonym: "o-Methylbenzenamine" RELATED [ChemIDplus] synonym: "o-Toluidine" EXACT [KEGG_COMPOUND] synonym: "o-Tolylamine" RELATED [ChemIDplus] xref: CAS:95-53-4 {source="ChemIDplus"} xref: CAS:95-53-4 {source="NIST Chemistry WebBook"} xref: CAS:95-53-4 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041965 xref: KEGG:C14403 xref: PMID:21117897 {source="Europe PMC"} xref: PMID:21320752 {source="Europe PMC"} xref: PMID:21701861 {source="Europe PMC"} xref: PMID:22004833 {source="Europe PMC"} xref: PMID:22574454 {source="Europe PMC"} xref: PMID:22708702 {source="Europe PMC"} xref: PMID:22799188 {source="Europe PMC"} xref: Reaxys:741981 {source="Reaxys"} is_a: CHEBI:22531 ! aminotoluene 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 "C7H9N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RNVCVTLRINQCPJ-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 "Cc1ccccc1N" xsd:string [Term] id: CHEBI:66916 name: alanine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3." [] subset: 3_STAR synonym: "2-ammoniopropanoate" RELATED [IUPAC] synonym: "2-azaniumylpropanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:16449 ! alanine 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 "89.09320" 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([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:66956 name: antidyskinesia agent namespace: chebi_ontology def: "Any compound which can be used to treat or alleviate the symptoms of dyskinesia." [] subset: 3_STAR synonym: "antidyskinesia agents" RELATED [ChEBI] synonym: "antidyskinesia drug" RELATED [ChEBI] synonym: "antidyskinesia drugs" RELATED [ChEBI] synonym: "antidyskinetic agent" RELATED [ChEBI] synonym: "antidyskinetic agents" RELATED [ChEBI] synonym: "antidyskinetic drug" RELATED [ChEBI] synonym: "antidyskinetic drugs" RELATED [ChEBI] is_a: CHEBI:23888 ! drug [Term] id: CHEBI:66980 name: nootropic agent namespace: chebi_ontology def: "Any compound that improves mental functions such as cognition, memory, intelligence, motivation, attention, and concentration." [] subset: 3_STAR synonym: "cognitive enhancer" RELATED [ChEBI] synonym: "cognitive enhancers" RELATED [ChEBI] synonym: "intelligence enhancer" RELATED [ChEBI] synonym: "intelligence enhancers" RELATED [ChEBI] synonym: "memory enhancer" RELATED [ChEBI] synonym: "memory enhancers" RELATED [ChEBI] synonym: "neuro enhancer" RELATED [ChEBI] synonym: "neuro enhancers" RELATED [ChEBI] synonym: "nootropic" RELATED [ChEBI] synonym: "nootropic agents" RELATED [ChEBI] synonym: "nootropic drug" RELATED [ChEBI] synonym: "nootropic drugs" RELATED [ChEBI] synonym: "nootropics" RELATED [ChEBI] synonym: "smart drug" RELATED [ChEBI] synonym: "smart drugs" RELATED [ChEBI] xref: PMID:22393531 {source="Europe PMC"} xref: PMID:22647316 {source="Europe PMC"} xref: PMID:22742585 {source="Europe PMC"} xref: PMID:22795553 {source="Europe PMC"} xref: PMID:22828638 {source="Europe PMC"} xref: PMID:22837964 {source="Europe PMC"} xref: Wikipedia:Nootropic is_a: CHEBI:23888 ! drug [Term] id: CHEBI:66987 name: radiation protective agent namespace: chebi_ontology def: "Any compound that is able to protect normal cells from the damage caused by radiation therapy." [] subset: 3_STAR synonym: "radiation mitigation agent" RELATED [ChEBI] synonym: "radiation mitigation agents" RELATED [ChEBI] synonym: "radiation protective agents" RELATED [ChEBI] synonym: "radiation protective drug" RELATED [ChEBI] synonym: "radiation protective drugs" RELATED [ChEBI] synonym: "radioprotective agent" RELATED [ChEBI] synonym: "radioprotective agents" RELATED [ChEBI] synonym: "radioprotector" RELATED [ChEBI] synonym: "radioprotectors" RELATED [ChEBI] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:66991 name: sympatholytic agent namespace: chebi_ontology def: "Any compound which inhibits the postganglionic functioning of the sympathetic nervous system (SNS)." [] subset: 3_STAR synonym: "sympatholytic" RELATED [ChEBI] synonym: "sympatholytic agents" RELATED [ChEBI] synonym: "sympatholytic drug" RELATED [ChEBI] synonym: "sympatholytic drugs" RELATED [ChEBI] synonym: "sympatholytics" RELATED [ChEBI] xref: Wikipedia:Sympatholytic is_a: CHEBI:37962 ! adrenergic agent [Term] id: CHEBI:66993 name: tocolytic agent namespace: chebi_ontology def: "Any compound used to suppress premature labour and immature birth by suppressing uterine contractions." [] subset: 3_STAR synonym: "anti-contraction drug" RELATED [ChEBI] synonym: "anti-contraction drugs" RELATED [ChEBI] synonym: "anti-contraction medication" RELATED [ChEBI] synonym: "anti-contraction medications" RELATED [ChEBI] synonym: "labour repressant" RELATED [ChEBI] synonym: "labour repressants" RELATED [ChEBI] synonym: "tocolytic" RELATED [ChEBI] synonym: "tocolytic agents" RELATED [ChEBI] synonym: "tocolytic drug" RELATED [ChEBI] synonym: "tocolytic drugs" RELATED [ChEBI] synonym: "tocolytics" RELATED [ChEBI] xref: Wikipedia:Tocolytic is_a: CHEBI:50689 ! reproductive control drug [Term] id: CHEBI:67011 name: folates namespace: chebi_ontology def: "An N-acyl-L-alpha-amino acid anion obtained by deprotonation of any folic acid." [] subset: 3_STAR synonym: "folate" RELATED [ChEBI] synonym: "folate anion" RELATED [ChEBI] synonym: "folate anions" RELATED [ChEBI] is_a: CHEBI:176842 ! vitamin B9 is_a: CHEBI:59874 ! N-acyl-L-alpha-amino acid anion relationship: is_conjugate_base_of CHEBI:37445 ! folic acids [Term] id: CHEBI:67012 name: L-dopa(1-) namespace: chebi_ontology def: "A L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "L-dopa carboxylate" RELATED [ChEBI] is_a: CHEBI:59814 ! L-alpha-amino acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15765 ! L-dopa property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H10NO4" 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)/p-1/t6-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WTDRDQBEARUVNC-LURJTMIESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "196.18000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "196.06153" 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:67013 name: methyl-branched fatty acid anion namespace: chebi_ontology def: "Any branched-chain fatty acid anion containing methyl branches only." [] subset: 3_STAR synonym: "methyl-branched fatty acid anions" RELATED [ChEBI] is_a: CHEBI:58955 ! branched-chain fatty acid anion relationship: is_conjugate_base_of CHEBI:62499 ! methyl-branched fatty acid [Term] id: CHEBI:67016 name: tetrahydrofolate namespace: chebi_ontology def: "A folate obtained by deprotonation of any tetrahydrofolic acid." [] subset: 3_STAR synonym: "tetrahydrofolate anion" RELATED [ChEBI] synonym: "tetrahydrofolate anions" RELATED [ChEBI] synonym: "tetrahydrofolates" RELATED [ChEBI] is_a: CHEBI:67011 ! folates relationship: is_conjugate_base_of CHEBI:26907 ! tetrahydrofolic acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:67052 name: glyphosate(2-) namespace: chebi_ontology def: "An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate." [] subset: 3_STAR synonym: "glyphosate anion(2-)" RELATED [ChEBI] synonym: "{[(hydroxyphosphinato)methyl]amino}acetate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:133673 ! glyphosate(1-) relationship: is_conjugate_base_of CHEBI:27744 ! glyphosate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO5P" 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-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDDAORKBJWWYJS-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "167.05720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.99946" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OP([O-])(=O)CNCC([O-])=O" xsd:string [Term] id: CHEBI:67072 name: cannabinoid receptor agonist namespace: chebi_ontology def: "An agonist that binds to and activates cannabinoid receptors." [] subset: 3_STAR synonym: "cannabinoid receptor agonists" RELATED [ChEBI] xref: Wikipedia:Cannabinoid_receptor is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:67079 name: anti-inflammatory agent namespace: chebi_ontology def: "Any compound that has anti-inflammatory effects." [] subset: 3_STAR synonym: "anti-inflammatory agents" RELATED [ChEBI] synonym: "antiinflammatory agent" RELATED [ChEBI] synonym: "antiinflammatory agents" RELATED [ChEBI] is_a: CHEBI:33232 ! application [Term] id: CHEBI:67105 name: insect sterilant namespace: chebi_ontology def: "A chemosterilant intended to sterilize insects." [] subset: 3_STAR synonym: "insect chemosterilant" RELATED [ChEBI] synonym: "insect chemosterilants" RELATED [ChEBI] synonym: "insect sterilants" RELATED [ChEBI] is_a: CHEBI:23092 ! chemosterilant is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:67114 name: ryanodine receptor agonist namespace: chebi_ontology def: "A ryanodine receptor modulator which activates the receptor. Ryanodine receptors (RyRs) act as selective ion channels, modulating the release of calcium. Activating the receptors causes the release of calcium, so depleting internal calcium and ultimately preventing further muscle contraction." [] subset: 3_STAR synonym: "ryanodine receptor activator" RELATED [ChEBI] synonym: "ryanodine receptor activators" RELATED [ChEBI] synonym: "RyR activator" RELATED [ChEBI] synonym: "RyR activators" RELATED [ChEBI] synonym: "RyR agonist" RELATED [ChEBI] synonym: "RyR agonists" RELATED [ChEBI] synonym: "RyRs activator" RELATED [ChEBI] synonym: "RyRs agonist" RELATED [ChEBI] xref: PMID:30679133 {source="Europe PMC"} xref: PMID:30684528 {source="Europe PMC"} xref: PMID:31840405 {source="Europe PMC"} xref: PMID:8597061 {source="Europe PMC"} xref: Wikipedia:Ryanodine_receptor is_a: CHEBI:38809 ! ryanodine receptor modulator [Term] id: CHEBI:67142 name: nucleobase analogue namespace: chebi_ontology def: "A molecule that can substitute for a normal nucleobase in nucleic acids." [] subset: 3_STAR synonym: "base analog" RELATED [ChEBI] synonym: "base analogs" RELATED [ChEBI] synonym: "base analogue" RELATED [ChEBI] synonym: "base analogues" RELATED [ChEBI] synonym: "nucleobase analog" RELATED [ChEBI] synonym: "nucleobase analogs" RELATED [ChEBI] synonym: "nucleobase analogues" RELATED [ChEBI] xref: Wikipedia:Base_analog is_a: CHEBI:33832 ! organic cyclic compound [Term] id: CHEBI:6717 name: mefenamic acid namespace: chebi_ontology def: "An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis." [] subset: 3_STAR synonym: "2-[(2,3-dimethylphenyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide mefenamique" RELATED INN [WHO_MedNet] synonym: "acido mefenamico" RELATED INN [WHO_MedNet] synonym: "acidum mefenamicum" RELATED INN [ChemIDplus] synonym: "CI-473" RELATED [ChemIDplus] synonym: "CN 35355" RELATED [ChemIDplus] synonym: "CN-35355" RELATED [ChemIDplus] synonym: "INF 3355" RELATED [ChemIDplus] synonym: "INF-3355" RELATED [ChemIDplus] synonym: "mefenamic acid" RELATED INN [ChemIDplus] synonym: "Mefenaminsaeure" RELATED [ChemIDplus] synonym: "N-(2,3-xylyl)-2-aminobenzoic acid" RELATED [ChemIDplus] synonym: "N-2,3-xylylanthranilic acid" RELATED [ChemIDplus] synonym: "Ponstel" RELATED BRAND_NAME [KEGG_DRUG] xref: CAS:61-68-7 {source="ChemIDplus"} xref: CAS:61-68-7 {source="KEGG COMPOUND"} xref: CAS:61-68-7 {source="NIST Chemistry WebBook"} xref: Drug_Central:1663 {source="DrugCentral"} xref: DrugBank:DB00784 xref: HMDB:HMDB0014922 xref: KEGG:C02168 xref: KEGG:D00151 xref: LINCS:LSM-4085 xref: Patent:BE605302 xref: Patent:US3138636 xref: PDBeChem:ID8 xref: PMID:14001132 {source="Europe PMC"} xref: PMID:17330662 {source="Europe PMC"} xref: PMID:22275128 {source="Europe PMC"} xref: PMID:22369458 {source="Europe PMC"} xref: PMID:23402341 {source="Europe PMC"} xref: PMID:23494912 {source="Europe PMC"} xref: PMID:23656341 {source="Europe PMC"} xref: PMID:2684858 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: PMID:3304401 {source="Europe PMC"} xref: PMID:4212650 {source="Europe PMC"} xref: PMID:425903 {source="Europe PMC"} xref: PMID:4916242 {source="Europe PMC"} xref: PMID:5286553 {source="Europe PMC"} xref: PMID:577447 {source="Europe PMC"} xref: PMID:6155061 {source="Europe PMC"} xref: Reaxys:2216243 {source="Reaxys"} xref: Wikipedia:Mefenamic_acid is_a: CHEBI:22495 ! aminobenzoic acid is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35493 ! antipyretic relationship: has_role CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) 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 "C15H15NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYYBABOKPJLUIN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "241.28510" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "241.11028" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(Nc2ccccc2C(O)=O)c1C" xsd:string [Term] id: CHEBI:67189 name: EC 3.4.24.3 (microbial collagenase) inhibitor namespace: chebi_ontology def: "An EC 3.4.24.* (metalloendopeptidase) inhibitor which interferes with the action of microbial collagenase (EC 3.4.24.3, also formerly EC 3.4.4.19 and EC 3.4.99.5)." [] subset: 3_STAR synonym: "Achromobacter iophagus collagenase inhibitor" RELATED [ChEBI] synonym: "Achromobacter iophagus collagenase inhibitors" RELATED [ChEBI] synonym: "aspergillopeptidase C inhibitor" RELATED [ChEBI] synonym: "aspergillopeptidase C inhibitors" RELATED [ChEBI] synonym: "azocollase inhibitor" RELATED [ChEBI] synonym: "azocollase inhibitors" RELATED [ChEBI] synonym: "clostridiopeptidase A inhibitor" RELATED [ChEBI] synonym: "clostridiopeptidase A inhibitors" RELATED [ChEBI] synonym: "clostridiopeptidase I inhibitor" RELATED [ChEBI] synonym: "clostridiopeptidase I inhibitors" RELATED [ChEBI] synonym: "clostridiopeptidase II inhibitor" RELATED [ChEBI] synonym: "clostridiopeptidase II inhibitors" RELATED [ChEBI] synonym: "Clostridium histolyticum collagenase inhibitor" RELATED [ChEBI] synonym: "Clostridium histolyticum collagenase inhibitors" RELATED [ChEBI] synonym: "Clostridium histolyticum proteinase A inhibitor" RELATED [ChEBI] synonym: "Clostridium histolyticum proteinase A inhibitors" RELATED [ChEBI] synonym: "collagen peptidase inhibitor" RELATED [ChEBI] synonym: "collagen peptidase inhibitors" RELATED [ChEBI] synonym: "collagen protease inhibitor" RELATED [ChEBI] synonym: "collagen protease inhibitors" RELATED [ChEBI] synonym: "collagenase A inhibitor" RELATED [ChEBI] synonym: "collagenase A inhibitors" RELATED [ChEBI] synonym: "collagenase I inhibitor" RELATED [ChEBI] synonym: "collagenase I inhibitors" RELATED [ChEBI] synonym: "collagenase inhibitor" RELATED [ChEBI] synonym: "collagenase inhibitors" RELATED [ChEBI] synonym: "collagenase MMP-1 inhibitor" RELATED [ChEBI] synonym: "collagenase MMP-1 inhibitors" RELATED [ChEBI] synonym: "EC 3.4.24.3 (microbial collagenase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.24.3 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.24.3 inhibitors" RELATED [ChEBI] synonym: "interstitial collagenase inhibitor" RELATED [ChEBI] synonym: "interstitial collagenase inhibitors" RELATED [ChEBI] synonym: "kollaza inhibitor" RELATED [ChEBI] synonym: "kollaza inhibitors" RELATED [ChEBI] synonym: "matrix metalloproteinase-1 inhibitor" RELATED [ChEBI] synonym: "matrix metalloproteinase-1 inhibitors" RELATED [ChEBI] synonym: "matrix metalloproteinase-18 inhibitor" RELATED [ChEBI] synonym: "matrix metalloproteinase-18 inhibitors" RELATED [ChEBI] synonym: "matrix metalloproteinase-8 inhibitor" RELATED [ChEBI] synonym: "matrix metalloproteinase-8 inhibitors" RELATED [ChEBI] synonym: "metallocollagenase inhibitor" RELATED [ChEBI] synonym: "metallocollagenase inhibitors" RELATED [ChEBI] synonym: "metalloproteinase-1 inhibitor" RELATED [ChEBI] synonym: "metalloproteinase-1 inhibitors" RELATED [ChEBI] synonym: "microbial collagenase (EC 3.4.24.3) inhibitor" RELATED [ChEBI] synonym: "microbial collagenase (EC 3.4.24.3) inhibitors" RELATED [ChEBI] synonym: "microbial collagenase inhibitor" RELATED [ChEBI] synonym: "microbial collagenase inhibitors" RELATED [ChEBI] synonym: "MMP-1 inhibitor" RELATED [ChEBI] synonym: "MMP-1 inhibitors" RELATED [ChEBI] synonym: "MMP-8 inhibitor" RELATED [ChEBI] synonym: "MMP-8 inhibitors" RELATED [ChEBI] synonym: "nucleolysin inhibitor" RELATED [ChEBI] synonym: "nucleolysin inhibitors" RELATED [ChEBI] synonym: "soycollagestin inhibitor" RELATED [ChEBI] synonym: "soycollagestin inhibitors" RELATED [ChEBI] is_a: CHEBI:59107 ! EC 3.4.24.* (metalloendopeptidase) inhibitor [Term] id: CHEBI:67194 name: cannabinoid namespace: chebi_ontology def: "A diverse group of pharmacologically active secondary metabolite characteristic to Cannabis plant as well as produced naturally in the body by humans and animals. Cannabinoids contain oxygen as a part of the heterocyclic ring or in the form of various functional groups. They are subdivided on the basis of their origin." [] subset: 3_STAR synonym: "cannabinoids" RELATED [ChEBI] xref: PMID:22234284 {source="Europe PMC"} xref: PMID:22530636 {source="Europe PMC"} xref: PMID:22555283 {source="Europe PMC"} xref: Wikipedia:Cannabinoid is_a: CHEBI:36963 ! organooxygen compound relationship: has_role CHEBI:67072 ! cannabinoid receptor agonist [Term] id: CHEBI:67195 name: gap junctional intercellular communication inhibitor namespace: chebi_ontology def: "An inhibitor that interferes with the process of gap junctional intercellular communication." [] subset: 3_STAR synonym: "gap junctional intercellular communication inhibitors" RELATED [ChEBI] xref: Wikipedia:Gap_junction is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:67198 name: retinoic acid receptor agonist namespace: chebi_ontology def: "An agonist that selectively binds to and activates a retinoic acid receptor." [] subset: 3_STAR synonym: "retinoic acid receptor agonists" RELATED [ChEBI] xref: Wikipedia:Retinoic_acid_receptor is_a: CHEBI:48705 ! agonist is_a: CHEBI:90708 ! retinoic acid receptor modulator [Term] id: CHEBI:67199 name: AP-1 antagonist namespace: chebi_ontology def: "An antogonist that interferes with the action of activator protein 1 (AP-1)." [] subset: 3_STAR synonym: "activator protein-1 antagonist" RELATED [ChEBI] synonym: "activator protein-1 antagonists" RELATED [ChEBI] synonym: "AP-1 antagonists" RELATED [ChEBI] xref: Wikipedia:Activator_protein_1 is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:67200 name: provitamin A namespace: chebi_ontology def: "A provitamin that can be converted into vitamin A by enzymes from animal tissues." [] subset: 3_STAR synonym: "provitamin As" RELATED [ChEBI] is_a: CHEBI:50188 ! provitamin [Term] id: CHEBI:67208 name: double-stranded RNA namespace: chebi_ontology def: "A ribonucleic acid with two complementary strands, similar to the DNA found in all cells." [] subset: 3_STAR synonym: "double stranded ribonucleic acid" RELATED [ChEBI] synonym: "dsRNA" RELATED [ChEBI] xref: Wikipedia:RNA#Double-stranded_RNA is_a: CHEBI:33697 ! ribonucleic acid [Term] id: CHEBI:67239 name: EC 3.2.1.20 (alpha-glucosidase) inhibitor namespace: chebi_ontology alt_id: CHEBI:50628 def: "An EC 3.2.1.* (glycosidase) inhibitor that interferes with the action of alpha-glucosidase (EC 3.2.1.20)." [] subset: 3_STAR synonym: "alpha-1,4-glucosidase inhibitor" RELATED [ChEBI] synonym: "alpha-1,4-glucosidase inhibitors" RELATED [ChEBI] synonym: "alpha-D-glucosidase inhibitor" RELATED [ChEBI] synonym: "alpha-D-glucosidase inhibitors" RELATED [ChEBI] synonym: "alpha-glucopyranosidase inhibitor" RELATED [ChEBI] synonym: "alpha-glucopyranosidase inhibitors" RELATED [ChEBI] synonym: "alpha-glucosidase (EC 3.2.1.20) inhibitor" RELATED [ChEBI] synonym: "alpha-glucosidase (EC 3.2.1.20) inhibitors" RELATED [ChEBI] synonym: "alpha-glucosidase inhibitor" RELATED [ChEBI] synonym: "alpha-glucosidase inhibitors" RELATED [ChEBI] synonym: "alpha-glucoside hydrolase inhibitor" RELATED [ChEBI] synonym: "alpha-glucoside hydrolase inhibitors" RELATED [ChEBI] synonym: "EC 3.2.1.20 (alpha-glucosidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.2.1.20 inhibitor" RELATED [ChEBI] synonym: "EC 3.2.1.20 inhibitors" RELATED [ChEBI] synonym: "glucoinvertase inhibitor" RELATED [ChEBI] synonym: "glucoinvertase inhibitors" RELATED [ChEBI] synonym: "glucosidoinvertase inhibitor" RELATED [ChEBI] synonym: "glucosidoinvertase inhibitors" RELATED [ChEBI] synonym: "glucosidosucrase inhibitor" RELATED [ChEBI] synonym: "glucosidosucrase inhibitors" RELATED [ChEBI] synonym: "maltase inhibitor" RELATED [ChEBI] synonym: "maltase inhibitors" RELATED [ChEBI] synonym: "maltase-glucoamylase inhibitor" RELATED [ChEBI] synonym: "maltase-glucoamylase inhibitors" RELATED [ChEBI] xref: Wikipedia:Alpha-glucosidase_inhibitor is_a: CHEBI:52424 ! EC 3.2.1.* (glycosidase) inhibitor [Term] id: CHEBI:67265 name: beta-diketone namespace: chebi_ontology def: "A diketone in which the two keto groups are separated by a single carbon atom." [] subset: 3_STAR synonym: "1,3-diketone" RELATED [ChEBI] synonym: "1,3-diketones" RELATED [ChEBI] synonym: "beta-diketones" RELATED [ChEBI] is_a: CHEBI:46640 ! diketone property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:6790 name: metalaxyl namespace: chebi_ontology def: "A racemate comprising equal amounts of (R)- and (S)-metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops." [] subset: 3_STAR synonym: "(+-)-metalaxyl" RELATED [ChemIDplus] synonym: "(RS)-metalaxyl" RELATED [ChEBI] synonym: "D,L-N-(2,6-dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle" RELATED [ChemIDplus] synonym: "Metalaxyl" EXACT [KEGG_COMPOUND] synonym: "methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate" RELATED [NIST_Chemistry_WebBook] synonym: "methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate" RELATED [NIST_Chemistry_WebBook] synonym: "methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate" RELATED [ChemIDplus] synonym: "N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester" RELATED [ChemIDplus] synonym: "rac-metalaxyl" RELATED [ChEBI] synonym: "rac-methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate" EXACT IUPAC_NAME [IUPAC] xref: CAS:57837-19-1 {source="KEGG COMPOUND"} xref: CAS:57837-19-1 {source="NIST Chemistry WebBook"} xref: CAS:57837-19-1 {source="ChemIDplus"} xref: HMDB:HMDB0031802 xref: KEGG:C10947 xref: Patent:DE2515091 xref: Patent:US4151299 xref: Pesticides:metalaxyl {source="Alan Wood's Pesticides"} xref: PMID:15620255 {source="Europe PMC"} xref: PMID:21315406 {source="Europe PMC"} xref: PMID:23242257 {source="Europe PMC"} xref: PMID:23277323 {source="Europe PMC"} xref: PMID:23452208 {source="Europe PMC"} xref: PMID:23635317 {source="Europe PMC"} xref: PMID:23722178 {source="Europe PMC"} xref: PMID:23768319 {source="Europe PMC"} xref: PMID:24080002 {source="Europe PMC"} xref: PMID:24174372 {source="Europe PMC"} xref: PMID:24302540 {source="Europe PMC"} xref: PMID:24791955 {source="Europe PMC"} xref: PMID:25044468 {source="Europe PMC"} xref: Reaxys:2947777 {source="Reaxys"} xref: Wikipedia:Metalaxyl is_a: CHEBI:60911 ! racemate is_a: CHEBI:87013 ! acylamino acid fungicide is_a: CHEBI:87015 ! anilide fungicide relationship: has_part CHEBI:60607 ! metalaxyl-M relationship: has_part CHEBI:82791 ! (S)-metalaxyl relationship: has_role CHEBI:33286 ! agrochemical 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 "C15H21NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "279.332" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "279.14706" xsd:string [Term] id: CHEBI:6791 name: metamitron namespace: chebi_ontology def: "A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6." [] subset: 3_STAR synonym: "4-amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "Goltix" RELATED [KEGG_COMPOUND] xref: CAS:41394-05-2 {source="ChemIDplus"} xref: CAS:41394-05-2 {source="KEGG COMPOUND"} xref: KEGG:C10930 xref: Pesticides:metamitron {source="Alan Wood's Pesticides"} xref: PMID:23135307 {source="Europe PMC"} xref: PMID:24240634 {source="Europe PMC"} xref: PPDB:448 xref: Reaxys:613129 {source="Reaxys"} is_a: CHEBI:39410 ! 1,2,4-triazines 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 "C10H10N4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHCNQEUWZYOAEV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "202.21260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "202.08546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1nnc(-c2ccccc2)c(=O)n1N" xsd:string [Term] id: CHEBI:6798 name: metazachlor namespace: chebi_ontology def: "An organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom." [] subset: 3_STAR synonym: "2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:67129-08-2 {source="NIST Chemistry WebBook"} xref: CAS:67129-08-2 {source="ChemIDplus"} xref: CAS:67129-08-2 {source="KEGG COMPOUND"} xref: KEGG:C10948 xref: Pesticides:metazachlor {source="Alan Wood's Pesticides"} xref: PMID:24500566 {source="Europe PMC"} xref: PMID:24630449 {source="Europe PMC"} xref: PMID:24646672 {source="Europe PMC"} xref: PPDB:450 xref: Reaxys:621550 {source="Reaxys"} is_a: CHEBI:26410 ! pyrazoles is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:62733 ! aromatic amide 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 "C14H16ClN3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "STEPQTYSZVCJPV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "277.74900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "277.09819" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl" xsd:string [Term] id: CHEBI:6801 name: metformin namespace: chebi_ontology def: "A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1." [] subset: 3_STAR synonym: "1,1-dimethylbiguanide" RELATED [ChemIDplus] synonym: "dimethylbiguanide" RELATED [ChemIDplus] synonym: "dimethyldiguanide" RELATED [ChemIDplus] synonym: "LA 6023" RELATED [DrugBank] synonym: "LA-6023" RELATED [ChemIDplus] synonym: "metformin" RELATED INN [WHO_MedNet] synonym: "metformina" RELATED INN [WHO_MedNet] synonym: "metformine" RELATED INN [WHO_MedNet] synonym: "metforminum" RELATED INN [WHO_MedNet] synonym: "N(1),N(1)-dimethylbiguanide" RELATED [ChemIDplus] synonym: "N,N-dimethylbiguanide" RELATED [ChemIDplus] synonym: "N,N-dimethyldiguanide" RELATED [ChemIDplus] synonym: "N,N-dimethylguanylguanidine" RELATED [DrugCentral] synonym: "N,N-dimethylimidodicarbonimidic diamide" RELATED [IUPAC] synonym: "N,N-dimethyltriimidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:657-24-9 {source="ChemIDplus"} xref: CAS:657-24-9 {source="KEGG COMPOUND"} xref: Drug_Central:1725 {source="DrugCentral"} xref: DrugBank:DB00331 xref: FooDB:FDB022739 xref: HMDB:HMDB0001921 xref: KEGG:C07151 xref: KEGG:D04966 xref: LINCS:LSM-4730 xref: PDBeChem:MF8 xref: PMID:10900588 {source="Europe PMC"} xref: PMID:10983737 {source="Europe PMC"} xref: PMID:10999803 {source="Europe PMC"} xref: PMID:11012555 {source="Europe PMC"} xref: PMID:11126815 {source="Europe PMC"} xref: PMID:11192132 {source="Europe PMC"} xref: PMID:11257323 {source="Europe PMC"} xref: PMID:11544610 {source="Europe PMC"} xref: PMID:11772907 {source="Europe PMC"} xref: PMID:12086935 {source="Europe PMC"} xref: PMID:12406042 {source="Europe PMC"} xref: PMID:12436333 {source="Europe PMC"} xref: PMID:12630933 {source="Europe PMC"} xref: PMID:12909816 {source="Europe PMC"} xref: PMID:15261814 {source="Europe PMC"} xref: PMID:15606381 {source="Europe PMC"} xref: PMID:15650645 {source="Europe PMC"} xref: PMID:15717887 {source="Europe PMC"} xref: PMID:15932841 {source="Europe PMC"} xref: PMID:16294070 {source="Europe PMC"} xref: PMID:16520442 {source="Europe PMC"} xref: PMID:16941277 {source="Europe PMC"} xref: PMID:17062558 {source="Europe PMC"} xref: PMID:18212742 {source="Europe PMC"} xref: PMID:18608522 {source="Europe PMC"} xref: PMID:23077661 {source="Europe PMC"} xref: PMID:23540700 {source="Europe PMC"} xref: PMID:24428821 {source="Europe PMC"} xref: PMID:28919040 {source="Europe PMC"} xref: PMID:31208831 {source="Europe PMC"} xref: PMID:33191721 {source="Europe PMC"} xref: Reaxys:606492 {source="Reaxys"} xref: Wikipedia:Metformin is_a: CHEBI:24436 ! guanidines relationship: has_functional_parent CHEBI:3095 ! biguanide relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35526 ! hypoglycemic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:90688 ! metformin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H11N5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XZWYZXLIPXDOLR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "129.167" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "129.10145" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)C(=N)NC(N)=N" xsd:string [Term] id: CHEBI:6802 name: metformin hydrochloride namespace: chebi_ontology alt_id: CHEBI:90684 def: "A hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride." [] subset: 3_STAR synonym: "1,1-Dimethylbiguanide hydrochloride" RELATED [ChemIDplus] synonym: "1,1-Dimethylbiguanide monohydrochloride" RELATED [ChemIDplus] synonym: "Dimethylbiguanide hydrochloride" RELATED [ChemIDplus] synonym: "Glucophage" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Metformin HCl" RELATED [ChemIDplus] synonym: "Metformin monohydrochloride" RELATED [ChemIDplus] synonym: "Metiguanide monohydrochloride" RELATED [ChemIDplus] synonym: "N,N-Dimethylbiguanide hydrochloride" RELATED [ChemIDplus] synonym: "N,N-dimethylimidodicarbonimidic diamide hydrochloride" EXACT IUPAC_NAME [IUPAC] synonym: "N1,N1-Dimethylbiguanide" RELATED [ChemIDplus] xref: CAS:1115-70-4 {source="KEGG DRUG"} xref: CAS:1115-70-4 {source="ChemIDplus"} xref: DrugBank:DB00331 xref: KEGG:D00944 xref: PMID:24621340 {source="Europe PMC"} xref: PMID:25281145 {source="Europe PMC"} xref: PMID:25463179 {source="Europe PMC"} xref: PMID:25720824 {source="Europe PMC"} xref: PMID:25935176 {source="Europe PMC"} xref: PMID:25978011 {source="Europe PMC"} xref: PMID:26373206 {source="Europe PMC"} xref: PMID:26394019 {source="Europe PMC"} xref: PMID:26454593 {source="Europe PMC"} xref: Reaxys:3626131 {source="Reaxys"} xref: Wikipedia:Metformin is_a: CHEBI:36807 ! hydrochloride relationship: has_part CHEBI:90688 ! metformin(1+) relationship: has_role CHEBI:35526 ! hypoglycemic agent 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 "C4H12ClN5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OETHQSJEHLVLGH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "165.625" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "165.07812" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=N)NC(=N)N(C)C.Cl" xsd:string [Term] id: CHEBI:6804 name: methacholine namespace: chebi_ontology def: "A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis." [] subset: 3_STAR synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC] synonym: "Acetyl-beta-methylcholine" RELATED [KEGG_COMPOUND] synonym: "Acetylmethylcholine" RELATED [ChemIDplus] synonym: "MCh" RELATED [ChEBI] synonym: "Methacholine" EXACT [KEGG_COMPOUND] xref: Beilstein:1769932 {source="Beilstein"} xref: CAS:55-92-5 {source="KEGG COMPOUND"} xref: CAS:55-92-5 {source="ChemIDplus"} xref: Drug_Central:1726 {source="DrugCentral"} xref: DrugBank:DB06709 xref: KEGG:C07471 xref: LINCS:LSM-6405 xref: PMID:12128066 {source="Europe PMC"} xref: PMID:15275856 {source="Europe PMC"} xref: PMID:15694846 {source="Europe PMC"} xref: PMID:16477439 {source="Europe PMC"} xref: PMID:18775882 {source="Europe PMC"} xref: PMID:19589828 {source="Europe PMC"} xref: PMID:22826043 {source="Europe PMC"} xref: PMID:22981792 {source="Europe PMC"} xref: PMID:23429803 {source="Europe PMC"} xref: PMID:8124805 {source="Europe PMC"} xref: PMID:8420242 {source="Europe PMC"} xref: Wikipedia:Methacholine is_a: CHEBI:35267 ! quaternary ammonium ion is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38325 ! muscarinic agonist relationship: has_role CHEBI:50141 ! bronchoconstrictor agent relationship: has_role CHEBI:53000 ! epitope property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H18NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NZWOPGCLSHLLPA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "160.23406" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "160.13321" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C[N+](C)(C)C)OC(C)=O" xsd:string [Term] id: CHEBI:6807 name: methadone namespace: chebi_ontology def: "A racemate comprising equimolar amounts of dextromethadone and levomethadone. It is a opioid analgesic which is used as a painkiller and as a substitute for heroin in the treatment of heroin addiction." [] subset: 3_STAR synonym: "(+-)-methadone" RELATED [ChemIDplus] synonym: "(6RS)-6-(dimethylamino)-4,4-diphenylheptan-3-one" RELATED [IUPAC] synonym: "(RS)-methadone" RELATED [ChEBI] synonym: "dl-methadone" RELATED [NIST_Chemistry_WebBook] synonym: "metadona" RELATED INN [WHO_MedNet] synonym: "methadone" RELATED INN [WHO_MedNet] synonym: "methadonum" RELATED INN [WHO_MedNet] synonym: "rac-6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "rac-6-dimethylamino-4,4-diphenyl-3-heptanone" RELATED [ChEBI] synonym: "racemic methadone" RELATED [ChEBI] xref: Beilstein:3213669 {source="Beilstein"} xref: CAS:76-99-3 {source="NIST Chemistry WebBook"} xref: CAS:76-99-3 {source="ChemIDplus"} xref: Chemspider:3953 xref: Drug_Central:1728 {source="DrugCentral"} xref: DrugBank:DB00333 xref: HMDB:HMDB0014477 xref: KEGG:C07163 xref: KEGG:D08195 xref: PMID:15106230 {source="Europe PMC"} xref: PMID:16097397 {source="Europe PMC"} xref: PMID:18628169 {source="Europe PMC"} xref: PMID:24117196 {source="Europe PMC"} xref: PMID:24157336 {source="Europe PMC"} xref: PMID:24489693 {source="Europe PMC"} xref: PMID:31262889 {source="Europe PMC"} xref: PMID:32302325 {source="Europe PMC"} xref: PMID:32530053 {source="Europe PMC"} xref: PMID:32564328 {source="Europe PMC"} xref: PMID:32586692 {source="Europe PMC"} xref: PMID:33323695 {source="Europe PMC"} xref: PMID:33428191 {source="Europe PMC"} xref: PMID:33432486 {source="Europe PMC"} xref: PMID:33454797 {source="Europe PMC"} xref: PMID:33475438 {source="Europe PMC"} xref: Reaxys:2221454 {source="Reaxys"} xref: Wikipedia:Methadone is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:136003 ! levomethadone relationship: has_part CHEBI:167308 ! dextromethadone relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:60643 ! NMDA receptor antagonist 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 "C21H27NO" 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 [Term] id: CHEBI:6809 name: methamphetamine namespace: chebi_ontology def: "A member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent." [] subset: 3_STAR synonym: "(+)-(S)-N-alpha-dimethylphenethylamine" RELATED [NIST_Chemistry_WebBook] synonym: "(2S)-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC] synonym: "(alphaS)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus] synonym: "(S)-N,alpha-dimethylbenzeneethanamine" RELATED [ChemIDplus] synonym: "d-1-phenyl-2-methylaminopropane" RELATED [ChemIDplus] synonym: "d-deoxyephedrine" RELATED [ChemIDplus] synonym: "d-desoxyephedrine" RELATED [ChemIDplus] synonym: "d-N-methylamphetamine" RELATED [ChemIDplus] synonym: "d-phenylisopropylmethylamine" RELATED [ChemIDplus] synonym: "dextromethamphetamine" RELATED [ChEBI] synonym: "metamfetamine" RELATED INN [WHO_MedNet] synonym: "metamfetaminum" RELATED INN [WHO_MedNet] synonym: "metanfetamina" RELATED INN [WHO_MedNet] synonym: "Methamphetamine" EXACT [KEGG_COMPOUND] synonym: "methyl-beta-phenylisopropylamine" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2207147 {source="Beilstein"} xref: CAS:537-46-2 {source="NIST Chemistry WebBook"} xref: CAS:537-46-2 {source="KEGG COMPOUND"} xref: CAS:537-46-2 {source="ChemIDplus"} xref: Drug_Central:1732 {source="DrugCentral"} xref: DrugBank:DB01577 xref: HMDB:HMDB0015517 xref: KEGG:C07164 xref: KEGG:D08187 xref: PDBeChem:B40 xref: PMID:11221576 {source="Europe PMC"} xref: PMID:11406298 {source="Europe PMC"} xref: PMID:11711870 {source="Europe PMC"} xref: PMID:11717374 {source="Europe PMC"} xref: PMID:11829406 {source="Europe PMC"} xref: PMID:11831503 {source="Europe PMC"} xref: PMID:11847428 {source="Europe PMC"} xref: PMID:11896153 {source="Europe PMC"} xref: PMID:11984857 {source="Europe PMC"} xref: PMID:14645148 {source="Europe PMC"} xref: PMID:14769818 {source="Europe PMC"} xref: PMID:15380623 {source="Europe PMC"} xref: PMID:15542724 {source="Europe PMC"} xref: PMID:15542728 {source="Europe PMC"} xref: PMID:15808793 {source="Europe PMC"} xref: PMID:18279499 {source="Europe PMC"} xref: PMID:18509037 {source="Europe PMC"} xref: PMID:18521756 {source="Europe PMC"} xref: PMID:18991860 {source="Europe PMC"} xref: PMID:18991862 {source="Europe PMC"} xref: PMID:19269222 {source="Europe PMC"} xref: PMID:19384581 {source="Europe PMC"} xref: PMID:19576287 {source="Europe PMC"} xref: PMID:19732271 {source="Europe PMC"} xref: PMID:24349338 {source="Europe PMC"} xref: PMID:25724762 {source="Europe PMC"} xref: PMID:26302754 {source="Europe PMC"} xref: PMID:26541330 {source="Europe PMC"} xref: PMID:26568405 {source="Europe PMC"} xref: PMID:26683901 {source="Europe PMC"} xref: PMID:26775284 {source="Europe PMC"} xref: PMID:26992824 {source="Europe PMC"} xref: PMID:27232669 {source="Europe PMC"} xref: Reaxys:2207147 {source="Reaxys"} xref: Wikipedia:Methamphetamine is_a: CHEBI:32863 ! secondary amine is_a: CHEBI:35338 ! amphetamines relationship: has_functional_parent CHEBI:4469 ! (S)-amphetamine relationship: has_role CHEBI:35471 ! psychotropic drug relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:132297 ! methamphetamine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H15N" 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/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYWUZJCMWCOHBA-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "149.23284" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "149.12045" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@H](C)Cc1ccccc1" xsd:string [Term] id: CHEBI:6824 name: hexamethylenetetramine namespace: chebi_ontology def: "A polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms." [] subset: 3_STAR synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC] synonym: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" RELATED [IUPAC] synonym: "hexamethylenamine" RELATED [ChemIDplus] synonym: "hexamethylene tetramine" RELATED [ChemIDplus] synonym: "hexamethylenetetramine" EXACT [NIST_Chemistry_WebBook] synonym: "Hexamethylentetramin" RELATED [NIST_Chemistry_WebBook] synonym: "hexamethylentetraminum" RELATED [ChemIDplus] synonym: "hexamine" RELATED [ChemIDplus] synonym: "hexaminum" RELATED [ChemIDplus] synonym: "HMT" RELATED [NIST_Chemistry_WebBook] synonym: "HMTA" RELATED [NIST_Chemistry_WebBook] synonym: "metenamina" RELATED INN [ChemIDplus] synonym: "methenamine" RELATED INN [ChemIDplus] synonym: "methenamine" RELATED INN [ChEBI] synonym: "methenaminum" RELATED INN [ChemIDplus] synonym: "Uritone" RELATED BRAND_NAME [ChemIDplus] synonym: "Urotropin" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2018 {source="Beilstein"} xref: CAS:100-97-0 {source="NIST Chemistry WebBook"} xref: CAS:100-97-0 {source="ChemIDplus"} xref: Drug_Central:3344 {source="DrugCentral"} xref: Gmelin:26964 {source="Gmelin"} xref: HMDB:HMDB0029598 xref: KEGG:D00393 xref: LINCS:LSM-5440 xref: Patent:US2762799 xref: Patent:US2762800 xref: PMID:13186006 {source="Europe PMC"} xref: PMID:22365691 {source="Europe PMC"} xref: PMID:24641608 {source="Europe PMC"} xref: Reaxys:2018 {source="Reaxys"} xref: Wikipedia:Methenamine is_a: CHEBI:33640 ! polycyclic cage is_a: CHEBI:39166 ! tetramine is_a: CHEBI:39474 ! polyazaalkane relationship: has_role CHEBI:36047 ! antibacterial drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VKYKSIONXSXAKP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.18644" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.10620" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1N2CN3CN1CN(C2)C3" xsd:string [Term] id: CHEBI:6835 name: methomyl namespace: chebi_ontology def: "A carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime." [] subset: 3_STAR synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" RELATED [ChemIDplus] synonym: "1-(Methylthio)ethylideneamino methylcarbamate" RELATED [ChemIDplus] synonym: "Lannate" RELATED [ChemIDplus] synonym: "Methomyl" EXACT [KEGG_COMPOUND] synonym: "Methomyl lannate" RELATED [NIST_Chemistry_WebBook] synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC] synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" RELATED [ChemIDplus] synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" RELATED [ChemIDplus] xref: Beilstein:2042050 {source="Beilstein"} xref: CAS:16752-77-5 {source="ChemIDplus"} xref: CAS:16752-77-5 {source="KEGG COMPOUND"} xref: CAS:16752-77-5 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031804 xref: KEGG:C11196 xref: LINCS:LSM-24991 xref: Pesticides:methomyl {source="Alan Wood's Pesticides"} xref: PMID:11327381 {source="Europe PMC"} xref: PMID:11758270 {source="Europe PMC"} xref: PPDB:458 xref: Reaxys:2042050 {source="Reaxys"} xref: Wikipedia:Methomyl is_a: CHEBI:22327 ! aliphatic sulfide is_a: CHEBI:23003 ! carbamate ester relationship: has_functional_parent CHEBI:38534 ! 1-(methylsulfanyl)acetaldoxime relationship: has_functional_parent CHEBI:45379 ! methylcarbamic acid relationship: has_role CHEBI:22153 ! acaricide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) 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 "C5H10N2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHXUZOCRWCRNSJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.21118" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.04630" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(=O)ON=C(C)SC" xsd:string [Term] id: CHEBI:6842 name: methoxychlor namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC] synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" RELATED [NIST_Chemistry_WebBook] synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" RELATED [ChemIDplus] synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [ChemIDplus] synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" RELATED [NIST_Chemistry_WebBook] synonym: "dimethoxy-DDT" RELATED [ChemIDplus] synonym: "methoxy-DDT" RELATED [ChemIDplus] synonym: "Methoxychlor" EXACT [KEGG_COMPOUND] synonym: "p,p'-methoxychlor" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2057367 {source="ChemIDplus"} xref: CAS:72-43-5 {source="NIST Chemistry WebBook"} xref: CAS:72-43-5 {source="ChemIDplus"} xref: CAS:72-43-5 {source="KEGG COMPOUND"} xref: Gmelin:513417 {source="Gmelin"} xref: KEGG:C11043 xref: LINCS:LSM-37160 xref: PPDB:460 xref: VSDB:460 is_a: CHEBI:25705 ! organochlorine insecticide relationship: has_functional_parent CHEBI:39161 ! 1,1,1-trichloro-2,2-diphenylethane property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H15Cl3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IAKOZHOLGAGEJT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "345.64720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "344.01376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:6843 name: methoxyflurane namespace: chebi_ontology def: "An ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl." [] subset: 3_STAR synonym: "2,2-dichloro-1,1-difluoro-1-methoxyethane" EXACT IUPAC_NAME [IUPAC] synonym: "2,2-dichloro-1,1-difluoroethyl methyl ether" EXACT IUPAC_NAME [IUPAC] synonym: "Methoflurane" RELATED [HMDB] synonym: "Methoxyfluoran" RELATED [HMDB] synonym: "Methoxyfluran" RELATED [HMDB] synonym: "methoxyflurane" RELATED INN [KEGG_DRUG] synonym: "methoxyflurane" RELATED INN [WHO_MedNet] synonym: "methoxyfluranum" RELATED INN [DrugBank] synonym: "Methyl 1,1-difluoro-2,2-dichloroethyl ether" RELATED [NIST_Chemistry_WebBook] synonym: "metoxiflurano" RELATED INN [DrugBank] synonym: "Penthrane" RELATED BRAND_NAME [KEGG_DRUG] xref: CAS:76-38-0 {source="ChemIDplus"} xref: CAS:76-38-0 {source="NIST Chemistry WebBook"} xref: CAS:76-38-0 {source="KEGG COMPOUND"} xref: Drug_Central:1754 {source="DrugCentral"} xref: DrugBank:DB01028 xref: HMDB:HMDB0015162 xref: KEGG:C07517 xref: KEGG:D00544 xref: PMID:20466829 {source="Europe PMC"} xref: PMID:20809687 {source="Europe PMC"} xref: PMID:21216328 {source="Europe PMC"} xref: PMID:21294628 {source="Europe PMC"} xref: PMID:21495948 {source="Europe PMC"} xref: PMID:21884146 {source="Europe PMC"} xref: PMID:22510863 {source="Europe PMC"} xref: PMID:22925206 {source="Europe PMC"} xref: PMID:23279561 {source="Europe PMC"} xref: PMID:23615302 {source="Europe PMC"} xref: PMID:23810328 {source="Europe PMC"} xref: PMID:24370557 {source="Europe PMC"} xref: PMID:24628924 {source="Europe PMC"} xref: PMID:24644183 {source="Europe PMC"} xref: PMID:24743584 {source="Europe PMC"} xref: PMID:24743586 {source="Europe PMC"} xref: PMID:24888759 {source="Europe PMC"} xref: Wikipedia:Methoxyflurane is_a: CHEBI:25698 ! ether is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37143 ! organofluorine compound relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:38870 ! inhalation anaesthetic relationship: has_role CHEBI:50908 ! hepatotoxic agent 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 "C3H4Cl2F2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RFKMCNOHBTXSMU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "164.96600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "163.96073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(F)(F)C(Cl)Cl" xsd:string [Term] id: CHEBI:68452 name: azole namespace: chebi_ontology def: "Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen." [] subset: 3_STAR synonym: "azoles" RELATED [ChEBI] xref: Wikipedia:Azole is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38179 ! monocyclic heteroarene property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:68472 name: pyrimidine deoxyribonucleoside namespace: chebi_ontology def: "A deoxyribonucleoside containing a pyrimidine base." [] subset: 3_STAR synonym: "pyrimidine deoxyribonucleosides" RELATED [ChEBI] xref: MetaCyc:Pyrimidine-Deoxyribonucleosides is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:26440 ! pyrimidine nucleoside [Term] id: CHEBI:68481 name: mTOR inhibitor namespace: chebi_ontology def: "A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer." [] subset: 3_STAR synonym: "mammalian target of rapamycin inhibitor" RELATED [ChEBI] synonym: "mammalian target of rapamycin inhibitors" RELATED [ChEBI] synonym: "mTOR inhibitors" RELATED [ChEBI] xref: Wikipedia:MTOR_inhibitors is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:68487 name: strigolactone namespace: chebi_ontology def: "A family of sesquiterpene lactones with a common structure consisting of two lactone moieties (one a butenolide, the other a tricyclic gamma-lactone) connected by an enol-ether bridge. Originally used to describe phytohormones with diverse signaling activities, biosynthesised from carotenoids, the term also includes synthetic analogues." [] subset: 3_STAR synonym: "strigolactones" RELATED [ChEBI] xref: Patent:US2008318773 xref: PMID:12590450 {source="Europe PMC"} xref: PMID:15665473 {source="Europe PMC"} xref: PMID:15944706 {source="Europe PMC"} xref: PMID:19222028 {source="Europe PMC"} xref: PMID:20687831 {source="SUBMITTER"} xref: PMID:21947621 {source="Europe PMC"} xref: PMID:22027812 {source="Europe PMC"} xref: PMID:22173099 {source="Europe PMC"} xref: PMID:22323776 {source="Europe PMC"} xref: PMID:22357928 {source="Europe PMC"} xref: PMID:22398443 {source="Europe PMC"} xref: PMID:22422982 {source="Europe PMC"} xref: PMID:22542018 {source="Europe PMC"} xref: PMID:22580687 {source="Europe PMC"} xref: PMID:22689826 {source="Europe PMC"} xref: PMID:22738134 {source="Europe PMC"} xref: PMID:22827937 {source="Europe PMC"} xref: PMID:22885937 {source="Europe PMC"} xref: PMID:22924438 {source="Europe PMC"} xref: PMID:22959345 {source="Europe PMC"} xref: Wikipedia:Strigolactone is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:37667 ! sesquiterpene lactone is_a: CHEBI:50523 ! butenolide relationship: has_role CHEBI:37848 ! plant hormone [Term] id: CHEBI:68489 name: alkyl,acyl-sn-glycero-3-phosphocholine namespace: chebi_ontology def: "A glycerophosphocholine that is sn-glycero-3-phosphocholine in which positions 1 and 2 are substituted by unspecified acyl and alkyl groups, and in which the positions of the acyl and alkyl groups are also unspecified." [] subset: 3_STAR synonym: "acyl,alkyl-sn-glycero-3-phosphocholine" RELATED [SUBMITTER] synonym: "acyl,alkyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] synonym: "alkyl,acyl-sn-glycero-3-phosphocholines" RELATED [ChEBI] is_a: CHEBI:78189 ! alkylacylglycero-3-phosphocholine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H18NO6PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "255.206" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.08717" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]" xsd:string [Term] id: CHEBI:68494 name: apoptosis inhibitor namespace: chebi_ontology def: "Any substance that inhibits the process of apoptosis (programmed cell death) in multi-celled organisms." [] subset: 3_STAR synonym: "apoptosis inhibitors" RELATED [ChEBI] synonym: "Type I cell-death inhibitor" RELATED [ChEBI] synonym: "Type I cell-death inhibitors" RELATED [ChEBI] synonym: "Type I programmed cell-death inhibitor" RELATED [ChEBI] synonym: "Type I programmed cell-death inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:68495 name: apoptosis inducer namespace: chebi_ontology def: "Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms." [] subset: 3_STAR synonym: "apoptosis inducers" RELATED [ChEBI] synonym: "Type I cell-death inducer" RELATED [ChEBI] synonym: "Type I cell-death inducers" RELATED [ChEBI] synonym: "Type I programmed cell-death inducer" RELATED [ChEBI] synonym: "Type I programmed cell-death inducers" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:68508 name: diethyl maleate namespace: chebi_ontology def: "A maleate ester resulting from the formal condensation of both carboxy groups of maleic acid with ethanol. A colourless liquid at room temperature (m.p. -10degreeC) with boiling point 220degreeC at 1 atm., it is commonly used as a dienophile for Diels-Alder-type cycloaddition reactions in organic synthesis." [] subset: 3_STAR synonym: "2-butenedioic acid (2Z)-, dimethyl ester" RELATED [ChemIDplus] synonym: "diethyl (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC] synonym: "maleic acid, diethyl ester" RELATED [NIST_Chemistry_WebBook] xref: CAS:141-05-9 {source="ChemIDplus"} xref: CAS:141-05-9 {source="NIST Chemistry WebBook"} xref: PMID:1471155 {source="Europe PMC"} xref: PMID:1609410 {source="Europe PMC"} xref: PMID:3341033 {source="Europe PMC"} xref: Reaxys:907616 {source="Reaxys"} is_a: CHEBI:23990 ! ethyl ester is_a: CHEBI:35486 ! maleate ester relationship: has_role CHEBI:68509 ! glutathione depleting agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IEPRKVQEAMIZSS-WAYWQWQTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "172.17850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "172.07356" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOC(=O)\\C=C/C(=O)OCC" xsd:string [Term] id: CHEBI:68509 name: glutathione depleting agent namespace: chebi_ontology def: "A compound which causes a reduction in the levels of glutathione in cells." [] subset: 3_STAR synonym: "glutathione depleting agents" RELATED [ChEBI] synonym: "glutathione depletion agent" RELATED [ChEBI] synonym: "glutathione depletion agents" RELATED [ChEBI] synonym: "glutathione depletor" RELATED [ChEBI] synonym: "glutathione depletors" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:68563 name: P2Y12 receptor antagonist namespace: chebi_ontology def: "An antagonist at the P2Y12 receptor" [] subset: 3_STAR synonym: "ADP receptor subtype P2Y12 antagonist" RELATED [ChEBI] synonym: "ADP receptor subtype P2Y12 antagonists" RELATED [ChEBI] synonym: "P2Y12 receptor antagonists" RELATED [ChEBI] synonym: "purinergic receptor subtype P2Y12 antagonist" RELATED [ChEBI] synonym: "purinergic receptor subtype P2Y12 antagonists" RELATED [ChEBI] xref: Wikipedia:P2Y12 is_a: CHEBI:91079 ! purinergic receptor P2 antagonist [Term] id: CHEBI:68612 name: EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor namespace: chebi_ontology alt_id: CHEBI:76927 def: "An EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor that specifically inhibits dipeptidyl peptidase-4 (EC 3.4.14.5)." [] subset: 3_STAR synonym: "amino acyl-prolyl dipeptidyl aminopeptidase inhibitor" RELATED [ChEBI] synonym: "amino acyl-prolyl dipeptidyl aminopeptidase inhibitors" RELATED [ChEBI] synonym: "dipeptidyl aminopeptidase IV inhibitor" RELATED [ChEBI] synonym: "dipeptidyl aminopeptidase IV inhibitors" RELATED [ChEBI] synonym: "dipeptidyl peptidase IV inhibitor" RELATED [ChEBI] synonym: "dipeptidyl peptidase IV inhibitors" RELATED [ChEBI] synonym: "dipeptidyl peptidase-4 inhibitors" RELATED [ChEBI] synonym: "dipeptidyl-aminopeptidase IV inhibitor" RELATED [ChEBI] synonym: "dipeptidyl-aminopeptidase IV inhibitors" RELATED [ChEBI] synonym: "dipeptidyl-peptidase IV (EC 3.4.14.5) inhibitor" RELATED [ChEBI] synonym: "dipeptidyl-peptidase IV (EC 3.4.14.5) inhibitors" RELATED [ChEBI] synonym: "dipeptidyl-peptidase IV inhibitor" RELATED [ChEBI] synonym: "dipeptidyl-peptidase IV inhibitors" RELATED [ChEBI] synonym: "dipeptidyl-peptide hydrolase inhibitor" RELATED [ChEBI] synonym: "dipeptidyl-peptide hydrolase inhibitors" RELATED [ChEBI] synonym: "DPP IV/CD26 inhibitor" RELATED [ChEBI] synonym: "DPP IV/CD26 inhibitors" RELATED [ChEBI] synonym: "DPP-4 inhibitor" RELATED [ChEBI] synonym: "DPP-4 inhibitors" RELATED [ChEBI] synonym: "EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.14.5 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.14.5 inhibitors" RELATED [ChEBI] synonym: "Gly-Pro naphthylamidase inhibitor" RELATED [ChEBI] synonym: "Gly-Pro naphthylamidase inhibitors" RELATED [ChEBI] synonym: "glycoprotein GP110 inhibitor" RELATED [ChEBI] synonym: "glycoprotein GP110 inhibitors" RELATED [ChEBI] synonym: "glycylproline aminopeptidase inhibitor" RELATED [ChEBI] synonym: "glycylproline aminopeptidase inhibitors" RELATED [ChEBI] synonym: "glycylprolyl aminopeptidase inhibitor" RELATED [ChEBI] synonym: "glycylprolyl aminopeptidase inhibitors" RELATED [ChEBI] synonym: "glycylprolyl dipeptidylaminopeptidase inhibitor" RELATED [ChEBI] synonym: "glycylprolyl dipeptidylaminopeptidase inhibitors" RELATED [ChEBI] synonym: "leukocyte antigen CD26 inhibitor" RELATED [ChEBI] synonym: "leukocyte antigen CD26 inhibitors" RELATED [ChEBI] synonym: "lymphocyte antigen CD26 inhibitor" RELATED [ChEBI] synonym: "lymphocyte antigen CD26 inhibitors" RELATED [ChEBI] synonym: "pep X inhibitor" RELATED [ChEBI] synonym: "pep X inhibitors" RELATED [ChEBI] synonym: "postproline dipeptidyl aminopeptidase IV inhibitor" RELATED [ChEBI] synonym: "postproline dipeptidyl aminopeptidase IV inhibitors" RELATED [ChEBI] synonym: "T cell triggering molecule Tp103 inhibitor" RELATED [ChEBI] synonym: "T cell triggering molecule Tp103 inhibitors" RELATED [ChEBI] synonym: "X-PDAP inhibitor" RELATED [ChEBI] synonym: "X-PDAP inhibitors" RELATED [ChEBI] synonym: "X-prolyl dipeptidyl aminopeptidase inhibitor" RELATED [ChEBI] synonym: "X-prolyl dipeptidyl aminopeptidase inhibitors" RELATED [ChEBI] synonym: "Xaa-Pro-dipeptidyl-aminopeptidase inhibitor" RELATED [ChEBI] synonym: "Xaa-Pro-dipeptidyl-aminopeptidase inhibitors" RELATED [ChEBI] xref: Wikipedia:Dipeptidyl_peptidase-4_inhibitor is_a: CHEBI:76788 ! EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor [Term] id: CHEBI:6872 name: methylene blue namespace: chebi_ontology def: "An organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties." [] subset: 3_STAR synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "azul de metileno" RELATED [ChEBI] synonym: "Basic Blue 9" RELATED [ChemIDplus] synonym: "bleu de methylene" RELATED [ChemIDplus] synonym: "C.I. 52015" RELATED [ChEBI] synonym: "chlorure de methylthioninium" RELATED INN [ChemIDplus] synonym: "cloruro de metiltioninio" RELATED INN [ChemIDplus] synonym: "Methylenblau" RELATED [ChemIDplus] synonym: "Methylene blue" EXACT [KEGG_COMPOUND] synonym: "Methylene Blue anhydrous" RELATED [ChemIDplus] synonym: "methylthioninii chloridum" RELATED INN [ChemIDplus] synonym: "Methylthioninium chloride" RELATED [KEGG_COMPOUND] synonym: "methylthioninium chloride" RELATED INN [ChemIDplus] synonym: "Solvent blue 8" RELATED [ChEBI] synonym: "Swiss blue" RELATED [ChEBI] xref: Beilstein:3599847 {source="Beilstein"} xref: CAS:61-73-4 {source="KEGG COMPOUND"} xref: CAS:61-73-4 {source="ChemIDplus"} xref: KEGG:C00220 xref: PMID:11145393 {source="Europe PMC"} xref: PMID:11246319 {source="Europe PMC"} xref: PMID:11287762 {source="Europe PMC"} xref: PMID:11376884 {source="Europe PMC"} xref: PMID:11427637 {source="Europe PMC"} xref: PMID:12068762 {source="Europe PMC"} xref: PMID:12830064 {source="Europe PMC"} xref: PMID:12845393 {source="Europe PMC"} xref: PMID:15120287 {source="Europe PMC"} xref: PMID:16054909 {source="Europe PMC"} xref: PMID:16380099 {source="Europe PMC"} xref: PMID:16464752 {source="Europe PMC"} xref: PMID:17499345 {source="Europe PMC"} xref: PMID:17597293 {source="Europe PMC"} xref: PMID:17645185 {source="Europe PMC"} xref: PMID:17692516 {source="Europe PMC"} xref: PMID:17721552 {source="Europe PMC"} xref: PMID:17826794 {source="Europe PMC"} xref: PMID:17941276 {source="Europe PMC"} xref: PMID:18873190 {source="Europe PMC"} xref: PMID:18980251 {source="Europe PMC"} xref: PMID:19189650 {source="Europe PMC"} xref: PMID:19193212 {source="Europe PMC"} xref: PMID:19212058 {source="Europe PMC"} xref: PMID:19277479 {source="Europe PMC"} xref: PMID:19562136 {source="Europe PMC"} xref: PMID:19596056 {source="Europe PMC"} xref: PMID:19746714 {source="Europe PMC"} xref: PMID:24788930 {source="Europe PMC"} xref: PMID:25150147 {source="Europe PMC"} xref: PMID:25285998 {source="Europe PMC"} xref: PMID:25356528 {source="Europe PMC"} xref: PMID:25440279 {source="Europe PMC"} xref: PMID:25441767 {source="Europe PMC"} xref: PMID:25499271 {source="Europe PMC"} xref: PMID:25613051 {source="Europe PMC"} xref: PMID:25679473 {source="Europe PMC"} xref: PMID:25687361 {source="Europe PMC"} xref: PMID:25707443 {source="Europe PMC"} xref: PMID:25791029 {source="Europe PMC"} xref: PMID:25913699 {source="Europe PMC"} xref: PMID:26165999 {source="Europe PMC"} xref: PMID:26192785 {source="Europe PMC"} xref: PMID:26213475 {source="Europe PMC"} xref: PMID:26221301 {source="Europe PMC"} xref: PMID:26310944 {source="Europe PMC"} xref: PMID:26463954 {source="Europe PMC"} xref: PMID:26572462 {source="Europe PMC"} xref: Reaxys:3599847 {source="Reaxys"} xref: Wikipedia:Methylene_blue is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:43830 ! 3,7-bis(dimethylamino)phenothiazin-5-ium relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35208 ! physical tracer relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38068 ! antimalarial relationship: has_role CHEBI:38623 ! EC 1.4.3.4 (monoamine oxidase) inhibitor relationship: has_role CHEBI:50407 ! acid-base indicator relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:77178 ! histological dye relationship: has_role CHEBI:77307 ! cardioprotective agent relationship: has_role CHEBI:78678 ! EC 4.6.1.2 (guanylate cyclase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H18N3S.Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXKWCBBOMKCUKX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "319.85200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "319.09100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C" xsd:string [Term] id: CHEBI:6887 name: methylphenidate namespace: chebi_ontology def: "A racemate comprising equimolar amounts of the two threo isomers of methyl phenyl(piperidin-2-yl)acetate. A central stimulant and indirect-acting sympathomimetic, is used (generally as the hydrochloride salt) in the treatment of hyperactivity disorders in children and for the treatment of narcolepsy." [] subset: 3_STAR synonym: "Daytrana" RELATED BRAND_NAME [KEGG_DRUG] synonym: "dl-threo-methylphenidate" RELATED [ChemIDplus] synonym: "methyl rac-threo-alpha-phenyl-alpha-2-piperidinylacetate" RELATED [ChEBI] synonym: "methyl rac-threo-phenidylacetate" RELATED [ChEBI] synonym: "methylphenidan" RELATED [ChemIDplus] synonym: "methylphenidate" RELATED INN [WHO_MedNet] synonym: "methylphenidate" RELATED INN [KEGG_DRUG] synonym: "methylphenidatum" RELATED INN [ChemIDplus] synonym: "metilfenidato" RELATED INN [ChemIDplus] synonym: "rac-methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate" EXACT IUPAC_NAME [IUPAC] synonym: "rac-threo-alpha-phenyl-2-piperidineacetic acid methyl ester" RELATED [ChEBI] synonym: "rac-threo-methyl alpha-phenyl-alpha-(2-piperidyl)acetate" RELATED [ChEBI] synonym: "threo-(+-)-methylphenidate" RELATED [ChemIDplus] xref: Beilstein:200061 {source="Beilstein"} xref: CAS:113-45-1 {source="NIST Chemistry WebBook"} xref: CAS:113-45-1 {source="KEGG COMPOUND"} xref: CAS:20748-11-2 {source="ChemIDplus"} xref: DrugBank:DB00422 xref: HMDB:HMDB0014566 xref: KEGG:C07196 xref: KEGG:D04999 xref: Patent:US2507631 xref: Patent:US2957880 xref: PMID:10786896 {source="Europe PMC"} xref: PMID:11160455 {source="Europe PMC"} xref: PMID:11862378 {source="Europe PMC"} xref: PMID:16953648 {source="Europe PMC"} xref: PMID:17201613 {source="Europe PMC"} xref: PMID:18670250 {source="Europe PMC"} xref: PMID:18978488 {source="Europe PMC"} xref: PMID:22098932 {source="Europe PMC"} xref: PMID:23104969 {source="Europe PMC"} xref: PMID:23813595 {source="Europe PMC"} xref: PMID:23975034 {source="Europe PMC"} xref: PMID:25433180 {source="Europe PMC"} xref: PMID:25449360 {source="Europe PMC"} xref: PMID:25553710 {source="Europe PMC"} xref: Reaxys:200061 {source="Reaxys"} xref: Wikipedia:Methylphenidate is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:51857 ! methyl (S)-phenyl[(S)-piperidin-2-yl]acetate relationship: has_part CHEBI:51860 ! dexmethylphenidate relationship: has_role CHEBI:35337 ! central nervous system stimulant relationship: has_role CHEBI:35471 ! psychotropic drug relationship: has_role CHEBI:35524 ! sympathomimetic agent relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:51039 ! dopamine uptake inhibitor relationship: is_conjugate_base_of CHEBI:51856 ! methylphenidate(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H19NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "233.307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.14158" xsd:string [Term] id: CHEBI:6888 name: 6alpha-methylprednisolone namespace: chebi_ontology def: "The 6alpha-stereoisomer of 6-methylprednisolone." [] subset: 3_STAR synonym: "(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "1-dehydro-6alpha-methylhydrocortisone" RELATED [ChemIDplus] synonym: "11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione" RELATED [ChemIDplus] synonym: "Delta(1)-6alpha-methylhydrocortisone" RELATED [NIST_Chemistry_WebBook] synonym: "Medrate" RELATED BRAND_NAME [ChemIDplus] synonym: "Medrol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Medrone" RELATED BRAND_NAME [DrugBank] synonym: "Methylprednisolon" RELATED [ChEBI] synonym: "methylprednisolone" RELATED INN [KEGG_DRUG] synonym: "methylprednisolonum" RELATED INN [ChemIDplus] synonym: "metilprednisolona" RELATED INN [ChemIDplus] synonym: "Solomet" RELATED BRAND_NAME [DrugBank] synonym: "Urbason" RELATED BRAND_NAME [DrugBank] xref: Beilstein:2340300 {source="Beilstein"} xref: CAS:83-43-2 {source="ChemIDplus"} xref: CAS:83-43-2 {source="NIST Chemistry WebBook"} xref: Drug_Central:1768 {source="DrugCentral"} xref: DrugBank:DB00959 xref: HMDB:HMDB0015094 xref: KEGG:D00407 xref: Patent:US2897218 xref: Patent:US3053832 xref: PMID:25232411 {source="Europe PMC"} xref: Reaxys:2340300 {source="Reaxys"} xref: VSDB:1936 xref: Wikipedia:Methylprednisolone is_a: CHEBI:50366 ! 6-methylprednisolone relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37962 ! adrenergic agent relationship: has_role CHEBI:50919 ! antiemetic relationship: has_role CHEBI:63726 ! neuroprotective 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 "C22H30O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHRSUDSXCMQTMA-PJHHCJLFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "374.47060" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "374.20932" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12" xsd:string [Term] id: CHEBI:6902 name: metolachlor namespace: chebi_ontology def: "A racemate that consists of equimolar amounts of (R)- and (S)-metolachlor." [] subset: 3_STAR synonym: "2-Chloro-6'-ethyl-N-(2-methoxy-1-methylethyl)-o-acetotoluidine" RELATED [ChemIDplus] synonym: "rac-2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:51218-45-2 {source="KEGG COMPOUND"} xref: CAS:51218-45-2 {source="NIST Chemistry WebBook"} xref: CAS:51218-45-2 {source="ChemIDplus"} xref: KEGG:C10953 xref: Pesticides:metolachlor {source="Alan Wood's Pesticides"} xref: PMID:24378469 {source="Europe PMC"} xref: PMID:24720218 {source="Europe PMC"} xref: PMID:25275369 {source="Europe PMC"} xref: Reaxys:2743537 {source="Reaxys"} xref: Wikipedia:Metolachlor is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:83646 ! (R)-metolachlor relationship: has_part CHEBI:83647 ! (S)-metolachlor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:6904 name: metoprolol namespace: chebi_ontology def: "A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1." [] subset: 3_STAR synonym: "(RS)-Metoprolol" RELATED [ChemIDplus] synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" RELATED [ChEBI] synonym: "1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "Metoprolol" EXACT [KEGG_COMPOUND] synonym: "Metoprolol" EXACT [KEGG_DRUG] xref: CAS:37350-58-6 {source="ChemIDplus"} xref: CAS:37350-58-6 {source="KEGG COMPOUND"} xref: CAS:51384-51-1 {source="KEGG COMPOUND"} xref: CAS:51384-51-1 {source="ChemIDplus"} xref: Drug_Central:1786 {source="DrugCentral"} xref: DrugBank:DB00264 xref: HMDB:HMDB0001932 xref: KEGG:C07202 xref: KEGG:D02358 xref: LINCS:LSM-1259 xref: PMID:15140634 {source="Europe PMC"} xref: PMID:15797646 {source="Europe PMC"} xref: PMID:23314750 {source="Europe PMC"} xref: PMID:24025984 {source="Europe PMC"} xref: Reaxys:1117585 {source="Reaxys"} xref: Wikipedia:Metoprolol is_a: CHEBI:35533 ! propanolamine is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:50995 ! secondary amino compound relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:35530 ! beta-adrenergic antagonist relationship: has_role CHEBI:35674 ! antihypertensive agent 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 "C15H25NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IUBSYMUCCVWXPE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.36394" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.18344" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COCCc1ccc(OCC(O)CNC(C)C)cc1" xsd:string [Term] id: CHEBI:6908 name: trichlorfon namespace: chebi_ontology def: "A phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group." [] subset: 3_STAR synonym: "(+-)-Trichlorfon" RELATED [ChemIDplus] synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" RELATED [ChemIDplus] synonym: "Chlorophos" RELATED [ChemIDplus] synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl chlorophos" RELATED [ChemIDplus] synonym: "Metrifonate" RELATED [KEGG_COMPOUND] synonym: "metrifonate" RELATED INN [WHO_MedNet] synonym: "metrifonato" RELATED INN [WHO_MedNet] synonym: "metrifonatum" RELATED INN [WHO_MedNet] synonym: "Trichlorfon" EXACT [KEGG_COMPOUND] xref: Beilstein:1709434 {source="Beilstein"} xref: CAS:52-68-6 {source="NIST Chemistry WebBook"} xref: CAS:52-68-6 {source="KEGG COMPOUND"} xref: CAS:52-68-6 {source="ChemIDplus"} xref: Drug_Central:1787 {source="DrugCentral"} xref: KEGG:C07971 xref: KEGG:D00805 xref: LINCS:LSM-4995 xref: PMID:19775726 {source="Europe PMC"} xref: PMID:24122545 {source="Europe PMC"} xref: PPDB:657 xref: Reaxys:1709434 {source="Reaxys"} xref: VSDB:657 xref: Wikipedia:Metrifonate is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37592 ! organic phosphonate is_a: CHEBI:37735 ! phosphonic ester relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H8Cl3O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NFACJZMKEDPNKN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "257.43700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "255.92258" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:6909 name: metronidazole namespace: chebi_ontology alt_id: CHEBI:39845 alt_id: CHEBI:63636 def: "A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death." [] subset: 3_STAR synonym: "1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus] synonym: "1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus] synonym: "1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole" RELATED [NIST_Chemistry_WebBook] synonym: "1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus] synonym: "1-(beta-oxyethyl)-2-methyl-5-nitroimidazole" RELATED [ChemIDplus] synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole" RELATED [ChemIDplus] synonym: "2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole" RELATED [ChemIDplus] synonym: "2-methyl-5-nitroimidazole-1-ethanol" RELATED [ChemIDplus] synonym: "metronidazol" RELATED INN [WHO_MedNet] synonym: "metronidazole" RELATED INN [KEGG_DRUG] synonym: "metronidazole" RELATED INN [WHO_MedNet] synonym: "metronidazolum" RELATED INN [WHO_MedNet] xref: Beilstein:611683 {source="Beilstein"} xref: CAS:443-48-1 {source="ChemIDplus"} xref: CAS:443-48-1 {source="NIST Chemistry WebBook"} xref: Drug_Central:1790 {source="DrugCentral"} xref: DrugBank:DB00916 xref: HMDB:HMDB0015052 xref: KEGG:D00409 xref: LINCS:LSM-5628 xref: Patent:US2944061 xref: PDBeChem:2MN xref: PMID:11906111 {source="Europe PMC"} xref: PMID:14702395 {source="Europe PMC"} xref: PMID:15739364 {source="Europe PMC"} xref: PMID:16304169 {source="Europe PMC"} xref: PMID:16901452 {source="Europe PMC"} xref: PMID:18397330 {source="Europe PMC"} xref: PMID:19485831 {source="Europe PMC"} xref: PMID:22226009 {source="Europe PMC"} xref: PMID:22252819 {source="Europe PMC"} xref: Reaxys:611683 {source="Reaxys"} xref: VSDB:1826 xref: Wikipedia:Metronidazole is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:132992 ! radiosensitizing agent relationship: has_role CHEBI:171664 ! antiamoebic agent relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:50685 ! antitrichomonal drug relationship: has_role CHEBI:78298 ! environmental contaminant relationship: is_conjugate_base_of CHEBI:64682 ! metronidazole(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H9N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VAOCPAMSLUNLGC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "171.15400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "171.06439" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(n1CCO)[N+]([O-])=O" xsd:string [Term] id: CHEBI:69136 name: latrunculin A namespace: chebi_ontology alt_id: CHEBI:43626 def: "A bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes." [] subset: 3_STAR synonym: "(+)-latrunculin A" RELATED [ChEBI] synonym: "(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one" RELATED [PDBeChem] synonym: "LAT-A" RELATED [ChemIDplus] synonym: "LatA" RELATED [ChEBI] synonym: "LATRUNCULIN A" EXACT [PDBeChem] synonym: "NSC 613011" RELATED [ChemIDplus] xref: CAS:76343-93-6 {source="ChemIDplus"} xref: PDBeChem:LAR xref: PMID:10859320 {source="Europe PMC"} xref: PMID:12087066 {source="Europe PMC"} xref: PMID:17897856 {source="Europe PMC"} xref: PMID:19528469 {source="Europe PMC"} xref: PMID:20677927 {source="Europe PMC"} xref: PMID:22492972 {source="Europe PMC"} xref: PMID:22498812 {source="Europe PMC"} xref: PMID:3200109 {source="Europe PMC"} xref: PMID:3556584 {source="Europe PMC"} xref: PMID:9250716 {source="Europe PMC"} xref: Reaxys:4239363 {source="Reaxys"} is_a: CHEBI:25106 ! macrolide is_a: CHEBI:46733 ! oxabicycloalkane is_a: CHEBI:48891 ! thiazolidinone is_a: CHEBI:59780 ! cyclic hemiketal relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:70728 ! actin polymerisation inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H31NO5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DDVBPZROPPMBLW-IZGXTMSKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "421.55000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "421.19229" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/C=C/CC\\C(C)=C/C(=O)O2)O1" xsd:string [Term] id: CHEBI:6925 name: microcystin-LR namespace: chebi_ontology def: "A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl,L-arginyl, 2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. Produced by the cyanobacterium Microcystis aeruginosa, it is the most studied of the microcystins." [] subset: 3_STAR synonym: "1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]" RELATED [ChEBI] synonym: "cyanoginosin LR" RELATED [ChemIDplus] synonym: "cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]" RELATED [ChEBI] synonym: "cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]" EXACT IUPAC_NAME [IUPAC] synonym: "microcystin LR" RELATED [ChEBI] synonym: "Microcystin-LR" EXACT [KEGG_COMPOUND] synonym: "Microcystis aeruginosa toxin" RELATED [ChemIDplus] synonym: "toxin-LR" RELATED [ChemIDplus] xref: Beilstein:4779759 {source="ChemIDplus"} xref: CAS:101043-37-2 {source="ChemIDplus"} xref: CAS:101043-37-2 {source="KEGG COMPOUND"} xref: KEGG:C05371 xref: PMID:10903983 {source="Europe PMC"} xref: PMID:17125460 {source="Europe PMC"} xref: PMID:18246549 {source="Europe PMC"} xref: PMID:21489775 {source="Europe PMC"} xref: PMID:22071605 {source="Europe PMC"} xref: PMID:22301162 {source="Europe PMC"} xref: PMID:22837451 {source="Europe PMC"} xref: PMID:22956115 {source="Europe PMC"} xref: PMID:23131420 {source="Europe PMC"} xref: PMID:23506857 {source="Europe PMC"} xref: PMID:23586662 {source="Europe PMC"} xref: PMID:23999063 {source="Europe PMC"} xref: PMID:24268348 {source="Europe PMC"} xref: PMID:24280256 {source="Europe PMC"} xref: PMID:24318164 {source="Europe PMC"} xref: PMID:24462717 {source="Europe PMC"} xref: PMID:24631598 {source="Europe PMC"} xref: PMID:28648727 {source="Europe PMC"} xref: Reaxys:4779759 {source="Reaxys"} xref: Wikipedia:Microcystin-LR is_a: CHEBI:48041 ! microcystin relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:37153 ! EC 3.1.3.16 (phosphoprotein phosphatase) 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 "C49H74N10O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZYZCGGRZINLQBL-GWRQVWKTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "995.174" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "994.54877" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H](OC)[C@@H](C)/C=C(\\C)/C=C/[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2" xsd:string [Term] id: CHEBI:69441 name: p-methoxyphenol namespace: chebi_ontology subset: 2_STAR synonym: "1-Hydroxy-4-methoxybenzene" RELATED [ChEBI] synonym: "4-Hydroxyanisole" RELATED [ChEBI] synonym: "4-Methoxyphenol" RELATED [ChEBI] synonym: "hydroquinone methyl ether" RELATED [DrugCentral] synonym: "Mequinol" RELATED [ChEBI] synonym: "p-Guaiacol" RELATED [ChEBI] synonym: "p-Hydroxyanisol" RELATED [DrugCentral] synonym: "p-Hydroxymethoxybenzene" RELATED [DrugCentral] xref: CAS:150-76-5 {source="DrugCentral"} xref: ChemIDplus:0000150765 xref: Drug_Central:4221 {source="DrugCentral"} xref: HMDB:HMDB0029696 xref: PMID:21848266 {source="Europe PMC"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:51683 ! methoxybenzenes relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H8O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NWVVVBRKAWDGAB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "124.13720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "124.05243" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(O)cc1" xsd:string [Term] id: CHEBI:6964 name: molinate namespace: chebi_ontology def: "A member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies." [] subset: 3_STAR synonym: "ethyl 1-hexamethyleneiminecarbothiolate" RELATED [NIST_Chemistry_WebBook] synonym: "molinate" EXACT [KEGG_COMPOUND] synonym: "Ordram" RELATED BRAND_NAME [KEGG_COMPOUND] synonym: "S-ethyl 1-hexamethyleneiminothiocarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "S-ethyl azepane-1-carbothioate" EXACT IUPAC_NAME [IUPAC] synonym: "S-ethyl hexahydro-1H-azepine-1-carbothioate" RELATED [Alan_Wood's_Pesticides] synonym: "S-ethyl hexahydroazepine-1-carbothioate" RELATED [NIST_Chemistry_WebBook] synonym: "S-ethyl N,N-hexamethylenethiocarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "S-ethyl N,N-hexamethylenothiocarbamate" RELATED [NIST_Chemistry_WebBook] synonym: "S-ethyl perhydroazepine-1-carbothioate" RELATED [Alan_Wood's_Pesticides] synonym: "S-ethyl perhydroazepine-1-thiocarboxylate" RELATED [Alan_Wood's_Pesticides] synonym: "S-ethyl-N-hexamethylenethiocarbamate" RELATED [NIST_Chemistry_WebBook] xref: AGR:IND91023048 {source="Europe PMC"} xref: CAS:2212-67-1 {source="KEGG COMPOUND"} xref: CAS:2212-67-1 {source="Alan Wood's Pesticides"} xref: CAS:2212-67-1 {source="NIST Chemistry WebBook"} xref: CAS:2212-67-1 {source="ChemIDplus"} xref: KEGG:C11086 xref: Pesticides:molinate {source="Alan Wood's Pesticides"} xref: PMID:11452140 {source="Europe PMC"} xref: PMID:16380149 {source="Europe PMC"} xref: PMID:16417035 {source="Europe PMC"} xref: PMID:19545510 {source="Europe PMC"} xref: PMID:20862524 {source="Europe PMC"} xref: PMID:20954713 {source="Europe PMC"} xref: PMID:21216347 {source="Europe PMC"} xref: PMID:22456730 {source="Europe PMC"} xref: PMID:24193246 {source="Europe PMC"} xref: PMID:24928378 {source="Europe PMC"} xref: PMID:24946031 {source="Europe PMC"} xref: PMID:25636851 {source="Europe PMC"} xref: PMID:25905461 {source="Europe PMC"} xref: PMID:27421102 {source="Europe PMC"} xref: PPDB:473 is_a: CHEBI:38128 ! monothiocarbamic ester is_a: CHEBI:46986 ! azepanes relationship: has_role CHEBI:145047 ! antispermatogenic agent 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 "C9H17NOS" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DEDOPGXGGQYYMW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "187.300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "187.10309" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CN(C(SCC)=O)CCCC1" xsd:string [Term] id: CHEBI:70709 name: progesterone receptor agonist namespace: chebi_ontology def: "A hormone agonist that binds to and activates progesterone receptors." [] subset: 3_STAR synonym: "PR agonist" RELATED [ChEBI] synonym: "PR agonists" RELATED [ChEBI] synonym: "progesterone receptor agonists" RELATED [ChEBI] is_a: CHEBI:51060 ! hormone agonist [Term] id: CHEBI:7071 name: N,N-diethyl-m-toluamide namespace: chebi_ontology alt_id: CHEBI:21448 def: "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide." [] subset: 3_STAR synonym: "3-methyl-N,N-diethylbenzamide" RELATED [ChemIDplus] synonym: "Autan" RELATED BRAND_NAME [ChemIDplus] synonym: "DEET" RELATED [KEGG_COMPOUND] synonym: "deet" RELATED [ChEBI] synonym: "Detamide" RELATED BRAND_NAME [ChemIDplus] synonym: "diethyl toluamide" RELATED [ChemIDplus] synonym: "diethyltoluamide" RELATED INN [WHO_MedNet] synonym: "diethyltoluamidum" RELATED INN [WHO_MedNet] synonym: "dietiltoluamida" RELATED INN [WHO_MedNet] synonym: "Flypel" RELATED BRAND_NAME [ChemIDplus] synonym: "m-Delphene" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Metadelphene" RELATED BRAND_NAME [ChemIDplus] synonym: "Muscol" RELATED BRAND_NAME [ChEBI] synonym: "N,N-diethyl-3-methylbenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "Off" RELATED BRAND_NAME [ChemIDplus] synonym: "Off!" RELATED BRAND_NAME [ChEBI] synonym: "Repel" RELATED BRAND_NAME [ChemIDplus] xref: AGR:IND603426025 {source="Europe PMC"} xref: CAS:134-62-3 {source="KEGG COMPOUND"} xref: CAS:134-62-3 {source="NIST Chemistry WebBook"} xref: CAS:134-62-3 {source="ChemIDplus"} xref: Drug_Central:4418 {source="DrugCentral"} xref: KEGG:C10935 xref: KEGG:D02379 xref: LINCS:LSM-4114 xref: PDBeChem:DE3 xref: Pesticides:diethyltoluamide {source="Alan Wood's Pesticides"} xref: PMID:20797533 {source="Europe PMC"} xref: PMID:20963476 {source="Europe PMC"} xref: PMID:21937991 {source="Europe PMC"} xref: PMID:22289669 {source="Europe PMC"} xref: PMID:23167529 {source="Europe PMC"} xref: PMID:23261834 {source="Europe PMC"} xref: PMID:23407786 {source="Europe PMC"} xref: PMID:23437043 {source="Europe PMC"} xref: PMID:2499696 {source="Europe PMC"} xref: PMID:25748344 {source="Europe PMC"} xref: PMID:26467804 {source="Europe PMC"} xref: PMID:27138630 {source="Europe PMC"} xref: PMID:27345502 {source="Europe PMC"} xref: PMID:27510858 {source="Europe PMC"} xref: PMID:27639850 {source="Europe PMC"} xref: PMID:27657095 {source="Europe PMC"} xref: PMID:28676765 {source="Europe PMC"} xref: PMID:29077936 {source="Europe PMC"} xref: PMID:30395919 {source="Europe PMC"} xref: PMID:3352115 {source="Europe PMC"} xref: PMID:7564300 {source="Europe PMC"} xref: PMID:8187533 {source="Europe PMC"} xref: PPDB:1190 xref: Reaxys:2046711 {source="Reaxys"} xref: Wikipedia:DEET is_a: CHEBI:22702 ! benzamides relationship: has_functional_parent CHEBI:10589 ! m-toluic acid relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:71692 ! insect repellent 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 "C12H17NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MMOXZBCLCQITDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "191.26950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "191.13101" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)C(=O)c1cccc(C)c1" xsd:string [Term] id: CHEBI:70722 name: EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor namespace: chebi_ontology def: "An EC 6.4.1.* (C-C bond-forming ligase) inhibitor that interferes with the action of acetyl-CoA carboxylase (EC 6.4.1.2)." [] subset: 3_STAR synonym: "ACC inhibitor" RELATED [ChEBI] synonym: "ACC inhibitors" RELATED [ChEBI] synonym: "ACCase inhibitor" RELATED [ChEBI] synonym: "ACCase inhibitors" RELATED [ChEBI] synonym: "acetyl coenzyme A carboxylase inhibitor" RELATED [ChEBI] synonym: "acetyl coenzyme A carboxylase inhibitors" RELATED [ChEBI] synonym: "acetyl-CoA carboxylase (EC 6.4.1.2) inhibitor" RELATED [ChEBI] synonym: "acetyl-CoA carboxylase (EC 6.4.1.2) inhibitors" RELATED [ChEBI] synonym: "acetyl-CoA carboxylase inhibitor" RELATED [ChEBI] synonym: "acetyl-CoA carboxylase inhibitors" RELATED [ChEBI] synonym: "acetyl-CoA:carbon-dioxide ligase (ADP-forming) inhibitor" RELATED [ChEBI] synonym: "acetyl-CoA:carbon-dioxide ligase (ADP-forming) inhibitors" RELATED [ChEBI] synonym: "EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitors" RELATED [ChEBI] synonym: "EC 6.4.1.2 inhibitor" RELATED [ChEBI] synonym: "EC 6.4.1.2 inhibitors" RELATED [ChEBI] xref: Patent:US2009270435 xref: PMID:19552511 {source="Europe PMC"} xref: PMID:22560583 {source="Europe PMC"} xref: PMID:22677317 {source="Europe PMC"} xref: Wikipedia:Acetyl_CoA_carboxylase is_a: CHEBI:76824 ! EC 6.4.1.* (carboxylase) inhibitor [Term] id: CHEBI:70723 name: reversine namespace: chebi_ontology def: "A member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively." [] subset: 3_STAR synonym: "2-(4-morpholinoanilino)-6-cyclohexylaminopurine" RELATED [ChEBI] synonym: "N(6)-cyclohexyl-N(2)-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine" EXACT IUPAC_NAME [IUPAC] xref: CAS:656820-32-5 {source="ChemIDplus"} xref: LINCS:LSM-5842 xref: PMID:14719906 {source="Europe PMC"} xref: PMID:16033270 {source="Europe PMC"} xref: PMID:17258475 {source="Europe PMC"} xref: PMID:17490611 {source="Europe PMC"} xref: PMID:17566101 {source="Europe PMC"} xref: PMID:17973295 {source="Europe PMC"} xref: PMID:17982654 {source="Europe PMC"} xref: PMID:18483302 {source="Europe PMC"} xref: PMID:19947906 {source="Europe PMC"} xref: PMID:20103988 {source="Europe PMC"} xref: PMID:20624901 {source="Europe PMC"} xref: PMID:22051168 {source="Europe PMC"} xref: PMID:22283874 {source="Europe PMC"} xref: PMID:22477067 {source="Europe PMC"} xref: PMID:22592527 {source="Europe PMC"} xref: PMID:22615034 {source="Europe PMC"} xref: PMID:22821411 {source="Europe PMC"} xref: PMID:22926505 {source="Europe PMC"} xref: Reaxys:9591952 {source="Reaxys"} xref: Wikipedia:Reversine is_a: CHEBI:26401 ! purines is_a: CHEBI:38785 ! morpholines is_a: CHEBI:50995 ! secondary amino compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:40235 ! 9H-purine-2,6-diamine relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:70724 ! cell dedifferentiation agent relationship: has_role CHEBI:70725 ! adenosine A3 receptor antagonist relationship: has_role CHEBI:70770 ! Aurora kinase inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H27N7O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZFLJHSQHILSNCM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "393.48540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "393.22771" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12" xsd:string [Term] id: CHEBI:70724 name: cell dedifferentiation agent namespace: chebi_ontology def: "Any compound which induces a partially or terminally differentiated cell to revert to an earlier developmental stage." [] subset: 3_STAR synonym: "cell dedifferentiation agents" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:70725 name: adenosine A3 receptor antagonist namespace: chebi_ontology def: "An antagonist at the A3 receptor." [] subset: 3_STAR synonym: "adenosine A3 receptor antagonistS" RELATED [ChEBI] xref: Wikipedia:Adenosine_A3_receptor is_a: CHEBI:71232 ! adenosine receptor antagonist [Term] id: CHEBI:70726 name: hesperadin namespace: chebi_ontology def: "An oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation." [] subset: 3_STAR synonym: "hesperadine" RELATED [ChEBI] synonym: "N-[(3Z)-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:422513-13-1 {source="Wikipedia"} xref: PMID:12707311 {source="Europe PMC"} xref: PMID:15866179 {source="Europe PMC"} xref: PMID:19320832 {source="Europe PMC"} xref: Reaxys:14118003 {source="Reaxys"} xref: Wikipedia:Hesperadin is_a: CHEBI:26151 ! piperidines is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:38459 ! oxindoles is_a: CHEBI:47989 ! enamine is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:70770 ! Aurora kinase inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H32N4O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GLDSKRNGVVYJAB-DQSJHHFOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "516.65400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "516.21951" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCS(=O)(=O)Nc1ccc2NC(=O)\\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1" xsd:string [Term] id: CHEBI:70727 name: topoisomerase inhibitor namespace: chebi_ontology def: "An EC 5.99.1.* (miscellaneous isomerase) inhibitor that interferes with the action of any of the topoisomerases (enzymes that regulate the overwinding or underwinding of DNA)." [] subset: 3_STAR synonym: "topoisomerase inhibitors" RELATED [ChEBI] xref: Wikipedia:Topoisomerase is_a: CHEBI:76830 ! EC 5.99.1.* (miscellaneous isomerase) inhibitor [Term] id: CHEBI:70728 name: actin polymerisation inhibitor namespace: chebi_ontology def: "Any substance that inhibits the polymerisation of the protein actin." [] subset: 3_STAR synonym: "actin polymerisation inhibitors" RELATED [ChEBI] synonym: "actin polymerization inhibitor" RELATED [ChEBI] synonym: "actin polymerization inhibitors" RELATED [ChEBI] synonym: "inhibitor of actin polymerization" RELATED [ChEBI] synonym: "inhibitors of actin polymerization" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:70770 name: Aurora kinase inhibitor namespace: chebi_ontology def: "Any protein kinase inhibitor that inhibits the action of an Aurora kinase (a group of serine/threonine kinases that are essential for cell proliferation)." [] subset: 3_STAR synonym: "Aurora kinase inhibitors" RELATED [ChEBI] xref: PMID:19369091 {source="Europe PMC"} xref: PMID:21147253 {source="Europe PMC"} xref: PMID:22350019 {source="Europe PMC"} is_a: CHEBI:37699 ! protein kinase inhibitor [Term] id: CHEBI:70773 name: capsazepine namespace: chebi_ontology def: "A benzazepine that is 2,3,4,5-tetrahydro-1H-2-benzazepine which is substituted by hydroxy groups at positions 7 and 8 and on the nitrogen atom by a 2-(p-chlorophenyl)ethylaminothiocarbonyl group. A synthetic analogue of capsaicin, it was the first reported capsaicin receptor antagonist." [] subset: 3_STAR synonym: "2-[2-(4-chlorophenyl)ethylamino-thiocarbonyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine" RELATED [ChEBI] synonym: "capsazepin" RELATED [ChEBI] synonym: "N-(2-[4-chlorophenyl]ethyl)-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide" RELATED [ChEBI] synonym: "N-[2-(4-chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide" RELATED [ChEBI] synonym: "N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide" RELATED [ChEBI] synonym: "ST50826300" RELATED [ChEBI] xref: CAS:138977-28-3 {source="ChemIDplus"} xref: LINCS:LSM-2983 xref: PMID:1422598 {source="Europe PMC"} xref: PMID:14757700 {source="Europe PMC"} xref: PMID:15032662 {source="Europe PMC"} xref: PMID:18230728 {source="Europe PMC"} xref: PMID:20719804 {source="Europe PMC"} xref: PMID:22922338 {source="Europe PMC"} xref: PMID:8027976 {source="Europe PMC"} xref: PMID:9126180 {source="Europe PMC"} xref: PMID:9197280 {source="Europe PMC"} xref: PMID:9257928 {source="Europe PMC"} xref: Reaxys:7047754 {source="Reaxys"} xref: Wikipedia:Capsazepine is_a: CHEBI:33566 ! catechols is_a: CHEBI:35676 ! benzazepine is_a: CHEBI:51276 ! thioureas is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:70774 ! capsaicin receptor antagonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H21ClN2O2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRCMAZOSEIMCHM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "376.90000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "376.10123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1" xsd:string [Term] id: CHEBI:70774 name: capsaicin receptor antagonist namespace: chebi_ontology def: "Any substance which blocks the painful sensation of heat caused by capsaicin acting on the TRPV1 ion channel." [] subset: 3_STAR synonym: "capsaicin antagonist" RELATED [ChEBI] synonym: "capsaicin antagonists" RELATED [ChEBI] synonym: "capsaicin receptor antagonists" RELATED [ChEBI] synonym: "transient receptor potential cation channel subfamily V member 1 antagonist" RELATED [ChEBI] synonym: "transient receptor potential cation channel subfamily V member 1 antagonists" RELATED [ChEBI] synonym: "TRPV1 antagonist" RELATED [ChEBI] synonym: "TrpV1 antagonist" RELATED [ChEBI] synonym: "TRPV1 antagonists" RELATED [ChEBI] synonym: "TrpV1 antagonists" RELATED [ChEBI] synonym: "vanilloid receptor 1 antagonist" RELATED [ChEBI] synonym: "vanilloid receptor 1 antagonists" RELATED [ChEBI] xref: Wikipedia:Discovery_and_development_of_TRPV1_antagonists is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:70778 name: GW 7647 namespace: chebi_ontology def: "A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group." [] subset: 3_STAR synonym: "2-((4-(2-(1-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid" RELATED [ChEBI] synonym: "2-(4-(2-(1-(4-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid" RELATED [ChEBI] synonym: "2-(4-(2-(1-(cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid" RELATED [ChEBI] synonym: "2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoic acid" RELATED [ChEBI] synonym: "2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid" RELATED [ChEBI] synonym: "GW-7647" RELATED [ChEBI] synonym: "GW7647" RELATED [ChEBI] xref: CAS:265129-71-3 {source="KEGG COMPOUND"} xref: CAS:265129-71-3 {source="ChemIDplus"} xref: KEGG:C15622 xref: LINCS:LSM-4172 xref: PMID:14654352 {source="Europe PMC"} xref: PMID:16839165 {source="Europe PMC"} xref: PMID:17434479 {source="Europe PMC"} xref: PMID:21443859 {source="Europe PMC"} xref: PMID:21742490 {source="Europe PMC"} xref: PMID:22465071 {source="Europe PMC"} xref: PMID:23008696 {source="Europe PMC"} xref: Reaxys:8955332 {source="Reaxys"} is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35683 ! aryl sulfide is_a: CHEBI:47857 ! ureas relationship: has_role CHEBI:70782 ! PPARalpha agonist property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H46N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PKNYXWMTHFMHKD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "502.75200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "502.32291" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O" xsd:string [Term] id: CHEBI:70781 name: PPAR modulator namespace: chebi_ontology def: "Any compound which acts on the peroxisome proliferator-activated receptor." [] subset: 3_STAR synonym: "peroxisome proliferator-activated receptor modulator" RELATED [ChEBI] synonym: "peroxisome proliferator-activated receptor modulators" RELATED [ChEBI] synonym: "PPAR modulators" RELATED [ChEBI] xref: PMID:18566691 {source="Europe PMC"} xref: PMID:19746174 {source="Europe PMC"} xref: Wikipedia:Peroxisome_proliferator-activated_receptor is_a: CHEBI:52210 ! pharmacological role [Term] id: CHEBI:70782 name: PPARalpha agonist namespace: chebi_ontology def: "A PPAR modulator which activates the peroxisome proliferator-activated receptor-alpha." [] subset: 3_STAR synonym: "peroxisome proliferator-activated receptor-alpha agonist" RELATED [ChEBI] synonym: "peroxisome proliferator-activated receptor-alpha agonists" RELATED [ChEBI] synonym: "PPAR-alpha agonist" RELATED [ChEBI] synonym: "PPAR-alpha agonists" RELATED [ChEBI] synonym: "PPARalpha agonist" EXACT [ChEBI] synonym: "PPARalpha agonists" RELATED [ChEBI] xref: Wikipedia:Peroxisome_proliferator-activated_receptor_alpha is_a: CHEBI:48705 ! agonist is_a: CHEBI:70781 ! PPAR modulator [Term] id: CHEBI:70817 name: EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor namespace: chebi_ontology def: "An EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of glyceraldehyde-3-phosphate dehydrogenase (EC 1.2.1.12)." [] subset: 3_STAR synonym: "3-phosphoglyceraldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "3-phosphoglyceraldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "D-glyceraldehyde-3-phosphate:NAD(+) oxidoreductase (phosphorylating) inhibitor" RELATED [ChEBI] synonym: "D-glyceraldehyde-3-phosphate:NAD(+) oxidoreductase (phosphorylating) inhibitors" RELATED [ChEBI] synonym: "dehydrogenase, glyceraldehyde phosphate inhibitor" RELATED [ChEBI] synonym: "dehydrogenase, glyceraldehyde phosphate inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.12 (glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)) inhibitor" RELATED [ChEBI] synonym: "EC 1.2.1.12 (glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)) inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitors" RELATED [ChEBI] synonym: "EC 1.2.1.12 inhibitor" RELATED [ChEBI] synonym: "EC 1.2.1.12 inhibitors" RELATED [ChEBI] synonym: "GAPDH inhibitor" RELATED [ChEBI] synonym: "GAPDH inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde phosphate dehydrogenase (NAD) inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde phosphate dehydrogenase (NAD) inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde-3-P-dehydrogenase inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde-3-P-dehydrogenase inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (NAD) inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (NAD) inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) (EC 1.2.1.12) inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) (EC 1.2.1.12) inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) inhibitors" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "glyceraldehyde-3-phosphate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NAD-dependent glyceraldehyde phosphate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NAD-dependent glyceraldehyde phosphate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "NADH-glyceraldehyde phosphate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "NADH-glyceraldehyde phosphate dehydrogenase inhibitors" RELATED [ChEBI] synonym: "phosphoglyceraldehyde dehydrogenase inhibitor" RELATED [ChEBI] synonym: "phosphoglyceraldehyde dehydrogenase inhibitors" RELATED [ChEBI] synonym: "triosephosphate dehydrogenase inhibitor" RELATED [ChEBI] synonym: "triosephosphate dehydrogenase inhibitors" RELATED [ChEBI] xref: Wikipedia:Glyceraldehyde-3-phosphate_dehydrogenase is_a: CHEBI:76852 ! EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor [Term] id: CHEBI:70868 name: antileishmanial agent namespace: chebi_ontology def: "An antiprotozoal drug used to treat or prevent infections caused by protozoan parasites that belong to the genus Leishmania." [] subset: 3_STAR synonym: "antileishmanial agents" RELATED [ChEBI] synonym: "antileishmanial drug" RELATED [ChEBI] synonym: "antileishmanial drugs" RELATED [ChEBI] is_a: CHEBI:35820 ! antiprotozoal drug [Term] id: CHEBI:70977 name: alkane-alpha,omega-diammonium(2+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the amino groups of any alkane-alpha,omega-diamine; major species at pH 7.3." [] subset: 3_STAR synonym: "an alkane-alpha,omega-diamine" RELATED [UniProt] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:35411 ! alkane-alpha,omega-diamine property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2)n.C2H10N2" xsd:string [Term] id: CHEBI:70982 name: reactive oxygen species generator namespace: chebi_ontology def: "Any entity used to generate reactive oxygen species." [] subset: 3_STAR synonym: "reactive oxygen species generators" RELATED [ChEBI] synonym: "ROS generator" RELATED [ChEBI] synonym: "ROS generators" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:70998 name: G-protein-coupled receptor agonist namespace: chebi_ontology def: "An agonist that binds to and activates G-protein-coupled receptors" [] subset: 3_STAR synonym: "G-protein-coupled receptor agonists" RELATED [ChEBI] synonym: "GPCR agonist" RELATED [ChEBI] synonym: "GPCR agonists" RELATED [ChEBI] xref: Wikipedia:G_protein-coupled_receptor is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:71181 name: Sir2 inhibitor namespace: chebi_ontology def: "An EC 3.5.1.98 (histone deacetylase) inhibitor that interferes with the action of Sir2." [] subset: 3_STAR synonym: "Sir2 inhibitors" RELATED [ChEBI] xref: Wikipedia:Sir2 is_a: CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor [Term] id: CHEBI:71212 name: prohormone namespace: chebi_ontology def: "Any intra-glandular substance that acts as a precursor of a hormone, usually having minimal hormonal effect itself. Prohormones generally help in amplifying the effect of existing hormones." [] subset: 3_STAR synonym: "prohormones" RELATED [ChEBI] xref: Wikipedia:Prohormone is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:71230 name: dihydrochalcones namespace: chebi_ontology def: "Any ketone that is 1,3-diphenylpropanone and its derivatives obtained by substitution." [] subset: 3_STAR is_a: CHEBI:72544 ! flavonoids is_a: CHEBI:76224 ! aromatic ketone [Term] id: CHEBI:71232 name: adenosine receptor antagonist namespace: chebi_ontology def: "An antagonist at any adenosine receptor." [] subset: 3_STAR synonym: "adenosine receptor antagonists" RELATED [ChEBI] xref: Wikipedia:Adenosine_receptor is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:71240 name: sodium diphosphate namespace: chebi_ontology def: "An inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt." [] subset: 3_STAR synonym: "Diphosphoric acid, tetrasodium salt" RELATED [ChemIDplus] synonym: "Natrium pyrophosphat" RELATED [ChemIDplus] synonym: "Pyrophosphoric acid tetrasodium salt" RELATED [ChemIDplus] synonym: "sodium diphosphate" EXACT IUPAC_NAME [IUPAC] synonym: "Sodium pyrophosphate" RELATED [ChemIDplus] synonym: "Tetrasodium pyrophosphate" RELATED [ChemIDplus] synonym: "TSPP" RELATED [ChemIDplus] xref: CAS:7722-88-5 {source="ChemIDplus"} xref: PMID:19038924 {source="Europe PMC"} xref: PMID:20501039 {source="Europe PMC"} xref: PMID:20686342 {source="Europe PMC"} xref: PMID:21854899 {source="Europe PMC"} xref: PMID:22099944 {source="Europe PMC"} xref: PMID:22125775 {source="Europe PMC"} xref: PMID:22809121 {source="Europe PMC"} xref: PMID:22916886 {source="Europe PMC"} xref: Reaxys:11329446 {source="Reaxys"} xref: Wikipedia:Tetrasodium_pyrophosphate is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_part CHEBI:18361 ! diphosphate(4-) relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:63047 ! food emulsifier relationship: has_role CHEBI:77970 ! food thickening agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na4O7P2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FQENQNTWSFEDLI-UHFFFAOYSA-J" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "265.90240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "265.87100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O" xsd:string [Term] id: CHEBI:71300 name: EC 2.* (transferase) inhibitor namespace: chebi_ontology def: "An enzyme inhibitor that inhibits the action of a transferase (EC 2.*)" [] subset: 3_STAR synonym: "EC 2 inhibitor" RELATED [ChEBI] synonym: "EC 2 inhibitors" RELATED [ChEBI] synonym: "EC 2.* (transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.* inhibitor" RELATED [ChEBI] synonym: "EC 2.* inhibitors" RELATED [ChEBI] synonym: "transferase inhibitor" RELATED [ChEBI] synonym: "transferase inhibitors" RELATED [ChEBI] xref: Wikipedia:Transferase is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:71392 name: tetracycline(1-) namespace: chebi_ontology def: "An organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group." [] subset: 3_STAR synonym: "(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-2,5-diolate" EXACT IUPAC_NAME [IUPAC] synonym: "tetracycline anion" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:27902 ! tetracycline relationship: is_conjugate_base_of CHEBI:77932 ! tetracycline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23N2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/p-1/t9-,10-,15-,21+,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OFVLGDICTFRJMM-WESIUVDSSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "443.42660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "443.14599" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C" xsd:string [Term] id: CHEBI:71476 name: EC 2.3.1.85 (fatty acid synthase) inhibitor namespace: chebi_ontology def: "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of fatty acid synthase (EC 2.3.1.85), a multi-enzyme protein involved in fatty acid synthesis." [] subset: 3_STAR synonym: "(FAS) inhibitors" RELATED [ChEBI] synonym: "acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating, oxoacyl- and enoyl-reducing and thioester-hydrolysing) inhibitor" RELATED [ChEBI] synonym: "acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating, oxoacyl- and enoyl-reducing and thioester-hydrolysing) inhibitors" RELATED [ChEBI] synonym: "EC 2.3.1.85 (fatty acid synthase) inhibitors" RELATED [ChEBI] synonym: "EC 2.3.1.85 inhibitor" RELATED [ChEBI] synonym: "EC 2.3.1.85 inhibitors" RELATED [ChEBI] synonym: "fatty acid synthase (EC 2.3.1.85) inhibitor" RELATED [ChEBI] synonym: "fatty acid synthase (EC 2.3.1.85) inhibitors" RELATED [ChEBI] synonym: "fatty acid synthase inhibitor" RELATED [ChEBI] synonym: "fatty acid synthase inhibitors" RELATED [ChEBI] xref: Wikipedia:Fatty-acid_synthase is_a: CHEBI:76878 ! EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor [Term] id: CHEBI:71543 name: rotenoid namespace: chebi_ontology def: "Members of the class of tetrahydrochromenochromene that consists of a cis-fused tetrahydrochromeno[3,4-b]chromene skeleton and its substituted derivatives. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds." [] subset: 3_STAR synonym: "rotenoids" RELATED [ChEBI] xref: Wikipedia:Rotenoids is_a: CHEBI:72544 ! flavonoids is_a: CHEBI:72579 ! tetrahydrochromenochromene [Term] id: CHEBI:71666 name: gamma-amino acid anion namespace: chebi_ontology def: "An amino-acid anion in which the amino group is situated gamma- to the carboxylate group." [] subset: 3_STAR synonym: "gamma-amino acid anions" RELATED [ChEBI] is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:33707 ! gamma-amino acid [Term] id: CHEBI:71692 name: insect repellent namespace: chebi_ontology def: "An insecticide that acts as a repellent to insects." [] subset: 3_STAR synonym: "insect repellents" RELATED [ChEBI] xref: Wikipedia:Insect_repellent is_a: CHEBI:24852 ! insecticide [Term] id: CHEBI:71989 name: ortho ester namespace: chebi_ontology def: "Any organooxygen compound that has the general formula RC(OR(1))(OR(2))(OR(3)), where R(1), R(2), R(3) =/= H." [] subset: 3_STAR synonym: "ortho esters" RELATED [ChEBI] synonym: "ortho-ester" RELATED [ChEBI] synonym: "ortho-esters" RELATED [ChEBI] synonym: "orthoester" RELATED [ChEBI] synonym: "orthoesters" RELATED [ChEBI] xref: Wikipedia:Orthoester is_a: CHEBI:36963 ! organooxygen compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CO3R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.00890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.98474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C(O[*])(O[*])O[*]" xsd:string [Term] id: CHEBI:72010 name: hydroxyflavan namespace: chebi_ontology alt_id: CHEBI:24036 def: "A member of the class of flavans in which one or more ring hydrogens are replaced by hydroxy groups." [] subset: 3_STAR synonym: "flavanols" RELATED [] synonym: "hydroxyflavans" RELATED [] is_a: CHEBI:38691 ! flavan property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:7203 name: N-acetylhexosamine namespace: chebi_ontology subset: 2_STAR synonym: "N-Acetylhexosamine" EXACT [KEGG_COMPOUND] xref: KEGG:C02711 is_a: CHEBI:21656 ! N-acyl-hexosamine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H15NO6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OVRNDRQMDRJTHS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "221.208" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "221.08994" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)NC1C(O)OC(CO)C(O)C1O" xsd:string [Term] id: CHEBI:72316 name: virulence factor namespace: chebi_ontology def: "Any toxin secreted by bacteria, viruses, fungi or protozoa enabling them to achieve colonisation of a niche in the host, inhibit or evade the host's immune response, enter and exit cells, or obtain nutrition from the host." [] subset: 3_STAR synonym: "virulence factors" RELATED [ChEBI] xref: PMID:22851449 {source="Europe PMC"} xref: Wikipedia:Virulence_factor is_a: CHEBI:27026 ! toxin [Term] id: CHEBI:72449 name: malachite green namespace: chebi_ontology def: "An organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture." [] subset: 3_STAR synonym: "(4-(4-Dimethylaminobenzhydriylidene)cyclohexa-2,5-dienylidene)dimethylammonium chloride" RELATED [ChemIDplus] synonym: "(4-(alpha-(4-Dimethylamino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene dimethylammonium chloride" RELATED [ChemIDplus] synonym: "4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Basic Green 4" RELATED [ChemIDplus] synonym: "C.I. 42000" RELATED [ChemIDplus] synonym: "C.I. Basic Green 4" RELATED [ChemIDplus] synonym: "CI 42000" RELATED [ChemIDplus] synonym: "CI Basic Green 4" RELATED [ChemIDplus] synonym: "diamond green B" RELATED [ChEBI] synonym: "malachite green chloride" RELATED [ChEBI] synonym: "malachite green chloride salt" RELATED [ChEBI] synonym: "victoria green B" RELATED [ChEBI] xref: CAS:569-64-2 {source="KEGG COMPOUND"} xref: CAS:569-64-2 {source="ChemIDplus"} xref: KEGG:C18367 xref: Patent:WO2008063374 xref: PMID:22236952 {source="Europe PMC"} xref: PMID:22526306 {source="Europe PMC"} xref: PMID:22623907 {source="Europe PMC"} xref: PMID:23122763 {source="Europe PMC"} xref: PMID:23199816 {source="Europe PMC"} xref: PMID:23203820 {source="Europe PMC"} xref: PMID:23286983 {source="Europe PMC"} xref: PMID:23296502 {source="Europe PMC"} xref: PMID:23323052 {source="Europe PMC"} xref: PMID:25128680 {source="Europe PMC"} xref: PMID:25218224 {source="Europe PMC"} xref: PMID:25236201 {source="Europe PMC"} xref: PMID:25409587 {source="Europe PMC"} xref: PMID:25441361 {source="Europe PMC"} xref: PMID:25462308 {source="Europe PMC"} xref: PMID:25497025 {source="Europe PMC"} xref: PMID:25542168 {source="Europe PMC"} xref: PMID:25697373 {source="Europe PMC"} xref: PMID:25699703 {source="Europe PMC"} xref: PMID:25748983 {source="Europe PMC"} xref: PMID:25757145 {source="Europe PMC"} xref: PMID:25938698 {source="Europe PMC"} xref: PMID:25945894 {source="Europe PMC"} xref: PMID:26003716 {source="Europe PMC"} xref: PMID:26057094 {source="Europe PMC"} xref: PMID:26185924 {source="Europe PMC"} xref: PMID:26250058 {source="Europe PMC"} xref: PMID:26254991 {source="Europe PMC"} xref: Reaxys:3580148 {source="Reaxys"} xref: Wikipedia:Malachite_green is_a: CHEBI:36094 ! organic chloride salt relationship: has_part CHEBI:44107 ! malachite green cation relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:51217 ! fluorochrome relationship: has_role CHEBI:77178 ! histological dye relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:86327 ! antifungal drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C23H25ClN2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDZZZRQASAIRJF-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "364.91100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "364.17063" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-].CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C" xsd:string [Term] id: CHEBI:72470 name: provitamin B1 namespace: chebi_ontology def: "A provitamin that can be converted into vitamin B1 by enzymes from animal tissues." [] subset: 3_STAR synonym: "provitamin B1s" RELATED [ChEBI] is_a: CHEBI:50188 ! provitamin [Term] id: CHEBI:72544 name: flavonoids namespace: chebi_ontology def: "Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C15 or C16 skeleton, or such a structure which is condensed with a C6-C3 lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them." [] subset: 3_STAR synonym: "flavonoid" RELATED [ChEBI] xref: Wikipedia:Flavonoids is_a: CDNO:0000013 ! plant secondary metabolite is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:50860 ! organic molecular entity 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:72564 name: temozolomide namespace: chebi_ontology def: "An imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma." [] subset: 3_STAR synonym: "3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide" RELATED [ChemIDplus] synonym: "3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide" RELATED [ChemIDplus] synonym: "3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide" RELATED [ChemIDplus] synonym: "3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "8-carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one" RELATED [ChemIDplus] synonym: "BRN 5547136" RELATED [ChemIDplus] synonym: "CCRG 81045" RELATED [ChemIDplus] synonym: "CCRG-81045" RELATED [ChemIDplus] synonym: "CCRIS 8996" RELATED [ChemIDplus] synonym: "M & B 39831" RELATED [ChemIDplus] synonym: "M&B 39831" RELATED [ChemIDplus] synonym: "MB 39831" RELATED [ChemIDplus] synonym: "methazolastone" RELATED [ChemIDplus] synonym: "NSC 362856" RELATED [ChemIDplus] synonym: "Sch 52365" RELATED [ChemIDplus] synonym: "Temodal" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Temodar" RELATED BRAND_NAME [ChEBI] synonym: "temozolomida" RELATED INN [WHO_MedNet] synonym: "temozolomide" RELATED INN [ChemIDplus] synonym: "temozolomide" RELATED INN [WHO_MedNet] synonym: "temozolomidum" RELATED INN [WHO_MedNet] synonym: "TMZ" RELATED [ChEBI] xref: CAS:85622-93-1 {source="ChemIDplus"} xref: Drug_Central:2589 {source="DrugCentral"} xref: DrugBank:DB00853 xref: HMDB:HMDB0014991 xref: KEGG:D06067 xref: LINCS:LSM-4590 xref: Patent:DE3231255 xref: PMID:22680781 {source="Europe PMC"} xref: PMID:22818211 {source="Europe PMC"} xref: PMID:23246370 {source="Europe PMC"} xref: PMID:23254891 {source="Europe PMC"} xref: PMID:23293540 {source="Europe PMC"} xref: PMID:23335050 {source="Europe PMC"} xref: PMID:23362460 {source="Europe PMC"} xref: PMID:23377829 {source="Europe PMC"} xref: PMID:23385995 {source="Europe PMC"} xref: PMID:23389760 {source="Europe PMC"} xref: Reaxys:5547136 {source="Reaxys"} xref: Wikipedia:Temozolomide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:72565 ! imidazotetrazine is_a: CHEBI:72573 ! triazene derivative relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50266 ! prodrug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6N6O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BPEGJWRSRHCHSN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "194.15080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "194.05522" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cn1nnc2c(ncn2c1=O)C(N)=O" xsd:string [Term] id: CHEBI:72565 name: imidazotetrazine namespace: chebi_ontology def: "Any organic heterobicyclic compound containing ortho-fused imidazole and tetrazine rings." [] subset: 3_STAR synonym: "imidazotetrazines" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:72573 name: triazene derivative namespace: chebi_ontology def: "A nitrogen molecular entity resulting from the formal substitution of one or more of the hydrogens of triazene." [] subset: 3_STAR synonym: "triazene derivatives" RELATED [ChEBI] synonym: "triazenes" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_parent_hydride CHEBI:35468 ! triazene property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N3R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "42.020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "42.00922" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N=NN([*])[*]" xsd:string [Term] id: CHEBI:72579 name: tetrahydrochromenochromene namespace: chebi_ontology def: "Any chromenochromene resulting from the formal cis-fusion of two dihydro chromene rings, together with their substituted derivatives." [] subset: 3_STAR synonym: "tetrahydrochromenochromenes" RELATED [ChEBI] is_a: CHEBI:133135 ! chromenochromene [Term] id: CHEBI:72581 name: rotenones namespace: chebi_ontology def: "Members of the class of rotenoid which consists of a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton and its substituted products." [] subset: 3_STAR is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:71543 ! rotenoid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16O3R12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "240.16940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.98474" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]c1c([*])c([*])c2C(=O)C3([*])c4c([*])c([*])c([*])c([*])c4OC([*])([*])C3([*])Oc2c1[*]" xsd:string [Term] id: CHEBI:72588 name: semisynthetic derivative namespace: chebi_ontology def: "Any organic molecular entity derived from a natural product by partial chemical synthesis." [] subset: 3_STAR synonym: "semi-synthetic compound" RELATED [ChEBI] synonym: "semi-synthetic compounds" RELATED [ChEBI] synonym: "semi-synthetic derivative" RELATED [ChEBI] synonym: "semi-synthetic derivatives" RELATED [ChEBI] synonym: "semisynthetic compound" RELATED [ChEBI] synonym: "semisynthetic compounds" RELATED [ChEBI] synonym: "semisynthetic derivatives" RELATED [ChEBI] xref: Wikipedia:Semisynthesis is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:72596 name: papulacandin namespace: chebi_ontology def: "Any of the carbohydrate-containing antibiotic compounds obtained from the deuteromycetous fungus Papularia sphaerosperma and generally consisting of o-orsellinic acid linked via a spirocyclic structure to a lactose moiety with two different side-chains: a shorter fatty-acid chain at the O-(6') position and a longer side-chain at the O-(3) position of the glucose moiety. Papulacandin D, the simplest member of the papulacandin family, lacks the O-(6'-acyl-beta-galactoside) at the O-(4) position of the glucose residue. The papulacandins show potent antifungal activity against Candida albicans, Geotrichum lactis, Saccharomyces cerevisiae, and Pneumocytis carinii, but are inactive against filamentous fungi, bacteria, and protazoa." [] subset: 3_STAR synonym: "papulacandins" RELATED [ChEBI] xref: PMID:12374387 {source="Europe PMC"} xref: PMID:20711516 {source="Europe PMC"} xref: PMID:324958 {source="Europe PMC"} xref: PMID:3839230 {source="Europe PMC"} xref: PMID:3839234 {source="Europe PMC"} xref: PMID:6360972 {source="Europe PMC"} xref: PMID:7440418 {source="Europe PMC"} xref: PMID:7649857 {source="Europe PMC"} xref: PMID:8468238 {source="Europe PMC"} is_a: CHEBI:20857 ! C-glycosyl compound is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:35748 ! fatty acid ester is_a: CHEBI:38831 ! 2-benzofurans is_a: CHEBI:72600 ! spiroketal relationship: has_functional_parent CHEBI:32807 ! o-orsellinic acid [Term] id: CHEBI:72600 name: spiroketal namespace: chebi_ontology def: "A cyclic ketal in which the ketal carbon is the only common atom of two rings." [] subset: 3_STAR synonym: "spiroacetal" RELATED [ChEBI] synonym: "spiroacetals" RELATED [ChEBI] synonym: "spiroketals" RELATED [ChEBI] xref: PMID:19262920 {source="Europe PMC"} xref: PMID:20024126 {source="Europe PMC"} xref: PMID:21076755 {source="Europe PMC"} xref: PMID:21604735 {source="Europe PMC"} xref: PMID:21860857 {source="Europe PMC"} xref: PMID:22421755 {source="Europe PMC"} is_a: CHEBI:37948 ! oxaspiro compound is_a: CHEBI:59779 ! cyclic ketal [Term] id: CHEBI:72695 name: organic molecule namespace: chebi_ontology def: "Any molecule that consists of at least one carbon atom as part of the electrically neutral entity." [] subset: 3_STAR synonym: "organic compound" RELATED [ChEBI] synonym: "organic compounds" RELATED [ChEBI] synonym: "organic molecules" RELATED [ChEBI] is_a: CHEBI:25367 ! molecule is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:72768 name: aryl hydrocarbon receptor agonist namespace: chebi_ontology def: "An agonist that binds to and activates aryl hydrocarbon receptors (AhRs)." [] subset: 3_STAR synonym: "AHR agonist" RELATED [ChEBI] synonym: "AhR agonist" RELATED [ChEBI] synonym: "AHR agonists" RELATED [ChEBI] synonym: "AhR agonists" RELATED [ChEBI] synonym: "aryl hydrocarbon receptor agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:72773 name: carotogenesis inhibitor namespace: chebi_ontology def: "Any inhibitor of the biosynthesis of carotenoids." [] subset: 3_STAR synonym: "carotogenesis inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:72774 name: EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor namespace: chebi_ontology def: "An EC 1.3.99.* (oxidoreductase acting on donor CH-CH group with other acceptors) inhibitor that interferes with the action of phytoene desaturase (zeta-carotene-forming), EC 1.3.99.29, an enzyme of carotenoid biosynthesis that converts phytoene into zeta-carotene (zeta-carotene) via the symmetrical introduction of two double bonds at the C-11 and C-11' positions of phytoene." [] subset: 3_STAR synonym: "15-cis-phytoene:acceptor oxidoreductase (zeta-carotene-forming) inhibitor" RELATED [ChEBI] synonym: "15-cis-phytoene:acceptor oxidoreductase (zeta-carotene-forming) inhibitors" RELATED [ChEBI] synonym: "2-step phytoene desaturase inhibitor" RELATED [ChEBI] synonym: "2-step phytoene desaturase inhibitors" RELATED [ChEBI] synonym: "CrtIa inhibitor" RELATED [ChEBI] synonym: "CrtIa inhibitors" RELATED [ChEBI] synonym: "EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitors" RELATED [ChEBI] synonym: "EC 1.3.99.29 inhibitor" RELATED [ChEBI] synonym: "EC 1.3.99.29 inhibitors" RELATED [ChEBI] synonym: "phytoene dehydrogenase inhibitor" RELATED [ChEBI] synonym: "phytoene dehydrogenase inhibitors" RELATED [ChEBI] synonym: "phytoene desaturase (zeta-carotene-forming) (EC 1.3.99.29) inhibitor" RELATED [ChEBI] synonym: "phytoene desaturase (zeta-carotene-forming) (EC 1.3.99.29) inhibitors" RELATED [ChEBI] synonym: "phytoene desaturase (zeta-carotene-forming) inhibitor" RELATED [ChEBI] synonym: "phytoene desaturase (zeta-carotene-forming) inhibitors" RELATED [ChEBI] synonym: "phytoene desaturase inhibitor" RELATED [ChEBI] synonym: "phytoene desaturase inhibitors" RELATED [ChEBI] synonym: "two-step phytoene desaturase inhibitor" RELATED [ChEBI] synonym: "two-step phytoene desaturase inhibitors" RELATED [ChEBI] is_a: CHEBI:76859 ! EC 1.3.99.* (oxidoreductase acting on donor CH-CH group, with other acceptors) inhibitor [Term] id: CHEBI:72813 name: exopolysaccharide def: "A biomacromolecule composed of carbohydrate residues which is secreted by a microorganism into the surrounding environment." [] is_a: CHEBI:33694 ! biomacromolecule property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:73080 name: hemiaminal namespace: chebi_ontology def: "Any organic amino compound that has an amino group and a hydroxy group attached to the same carbon atom. Hemiaminals are intermediates in the formation of imines by addition of an amine to an aldehyde or ketone; those derived from primary amines are particularly unstable." [] subset: 3_STAR synonym: "carbinolamine" RELATED [ChEBI] synonym: "carbinolamines" RELATED [ChEBI] synonym: "hemiaminals" RELATED [ChEBI] xref: Wikipedia:Hemiaminal is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:50047 ! organic amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR4" 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 "OC([*])([*])N([*])[*]" xsd:string [Term] id: CHEBI:73163 name: oryzalin namespace: chebi_ontology def: "A sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group." [] subset: 3_STAR synonym: "3,5-dinitro-N(4),N(4)-dipropylsulfanilamide" RELATED [Alan_Wood's_Pesticides] synonym: "3,5-Dinitro-N4,N4-dipropylsulphanilamide" RELATED [ChemIDplus] synonym: "4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide" RELATED [Alan_Wood's_Pesticides] synonym: "4-(dipropylamino)-3,5-dinitrobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:19044-88-3 {source="ChemIDplus"} xref: CAS:19044-88-3 {source="NIST Chemistry WebBook"} xref: CAS:19044-88-3 {source="KEGG COMPOUND"} xref: KEGG:C18877 xref: Patent:US2012108430 xref: Pesticides:19044-88-3 {source="Alan Wood's Pesticides"} xref: PMID:20405146 {source="Europe PMC"} xref: PMID:20870876 {source="Europe PMC"} xref: PMID:21983568 {source="Europe PMC"} xref: PMID:22771930 {source="Europe PMC"} xref: PMID:23261650 {source="Europe PMC"} xref: PPDB:494 xref: Reaxys:2177305 {source="Reaxys"} xref: Wikipedia:Oryzalin is_a: CHEBI:33860 ! aromatic amine is_a: CHEBI:35358 ! sulfonamide is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical 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 "C12H18N4O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UNAHYJYOSSSJHH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "346.36000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.09471" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O" xsd:string [Term] id: CHEBI:73173 name: 2,4-DB namespace: chebi_ontology alt_id: CHEBI:34376 def: "A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide." [] subset: 3_STAR synonym: "2,4-D butyric acid" RELATED [ChemIDplus] synonym: "4-(2,4-DB)" RELATED [NIST_Chemistry_WebBook] synonym: "4-(2,4-dichlorophenoxy)butanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-(2,4-Dichlorophenoxy)butyric acid" RELATED [KEGG_COMPOUND] synonym: "Butoxone" RELATED BRAND_NAME [ChemIDplus] synonym: "Butyrac" RELATED BRAND_NAME [ChemIDplus] synonym: "Embutox" RELATED BRAND_NAME [ChEBI] synonym: "gamma-(2,4-dichlorophenoxy)-butanoic acid" RELATED [ChEBI] synonym: "gamma-(2,4-dichlorophenoxy)-butyric acid" RELATED [ChEBI] synonym: "gamma-(2,4-dichlorophenoxy)butanoic acid" RELATED [ChEBI] synonym: "gamma-(2,4-dichlorophenoxy)butyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Legumex" RELATED BRAND_NAME [ChemIDplus] xref: CAS:94-82-6 {source="KEGG COMPOUND"} xref: CAS:94-82-6 {source="ChemIDplus"} xref: CAS:94-82-6 {source="NIST Chemistry WebBook"} xref: KEGG:C14404 xref: Patent:GB804565 xref: Patent:GB883255 xref: Pesticides:2\,4-db {source="Alan Wood's Pesticides"} xref: PPDB:5 xref: Reaxys:1976809 {source="Reaxys"} xref: Wikipedia:2\,4-DB is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:36683 ! organochlorine compound relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: is_conjugate_acid_of CHEBI:143277 ! 4-(2,4-dichlorophenoxy)butanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10Cl2O3" 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)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YIVXMZJTEQBPQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "249.09100" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "248.00070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)CCCOc1ccc(Cl)cc1Cl" xsd:string [Term] id: CHEBI:73181 name: EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor namespace: chebi_ontology def: "An EC 1.11.1.* (peroxidases) inhibitor that inhibits the action of L-ascorbate peroxidase (EC 1.11.1.11)." [] subset: 3_STAR synonym: "ascorbate peroxidase inhibitor" RELATED [ChEBI] synonym: "ascorbate peroxidase inhibitors" RELATED [ChEBI] synonym: "ascorbic acid peroxidase inhibitor" RELATED [ChEBI] synonym: "ascorbic acid peroxidase inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.11 (L-ascorbate peroxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.11 inhibitor" RELATED [ChEBI] synonym: "EC 1.11.1.11 inhibitors" RELATED [ChEBI] synonym: "L-ascorbate peroxidase (EC 1.11.1.11) inhibitor" RELATED [ChEBI] synonym: "L-ascorbate peroxidase (EC 1.11.1.11) inhibitors" RELATED [ChEBI] synonym: "L-ascorbate peroxidase inhibitor" RELATED [ChEBI] synonym: "L-ascorbate peroxidase inhibitors" RELATED [ChEBI] synonym: "L-ascorbate:hydrogen-peroxide oxidoreductase inhibitor" RELATED [ChEBI] synonym: "L-ascorbate:hydrogen-peroxide oxidoreductase inhibitors" RELATED [ChEBI] synonym: "L-ascorbic acid peroxidase inhibitor" RELATED [ChEBI] synonym: "L-ascorbic acid peroxidase inhibitors" RELATED [ChEBI] synonym: "L-ascorbic acid-specific peroxidase inhibitor" RELATED [ChEBI] synonym: "L-ascorbic acid-specific peroxidase inhibitors" RELATED [ChEBI] xref: Wikipedia:L-ascorbate_peroxidase is_a: CHEBI:75381 ! EC 1.11.1.* (peroxidases) inhibitor [Term] id: CHEBI:73182 name: plant activator namespace: chebi_ontology def: "Any compound that protects plants by activating their defence mechanisms." [] subset: 3_STAR synonym: "plant activators" RELATED [ChEBI] is_a: CHEBI:33286 ! agrochemical [Term] id: CHEBI:73191 name: abscisic acid receptor agonist namespace: chebi_ontology def: "An agonist that binds to and activates abscisic acid receptors." [] subset: 3_STAR synonym: "ABA agonist" RELATED [ChEBI] synonym: "ABA agonists" RELATED [ChEBI] synonym: "ABA receptor agonist" RELATED [ChEBI] synonym: "ABA receptor agonists" RELATED [ChEBI] synonym: "abscisic acid receptor agonists" RELATED [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:73192 name: EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor namespace: chebi_ontology def: "An EC 1.3.3.* (oxidoreductase acting on donor CH-CH group with oxygen as acceptor) inhibitor that interferes with the action of protoporphyrinogen oxidase (EC 1.3.3.4)." [] subset: 3_STAR synonym: "EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.3.3.4 inhibitor" RELATED [ChEBI] synonym: "EC 1.3.3.4 inhibitors" RELATED [ChEBI] synonym: "HemG inhibitor" RELATED [ChEBI] synonym: "HemG inhibitors" RELATED [ChEBI] synonym: "HemY inhibitor" RELATED [ChEBI] synonym: "HemY inhibitors" RELATED [ChEBI] synonym: "PPO inhibitor" RELATED [ChEBI] synonym: "PPO inhibitors" RELATED [ChEBI] synonym: "protoporphyrinogen IX oxidase inhibitor" RELATED [ChEBI] synonym: "protoporphyrinogen IX oxidase inhibitors" RELATED [ChEBI] synonym: "protoporphyrinogen oxidase (EC 1.3.3.4) inhibitor" RELATED [ChEBI] synonym: "protoporphyrinogen oxidase (EC 1.3.3.4) inhibitors" RELATED [ChEBI] synonym: "protoporphyrinogen oxidase inhibitor" RELATED [ChEBI] synonym: "protoporphyrinogen oxidase inhibitors" RELATED [ChEBI] synonym: "protoporphyrinogen-IX:oxygen oxidoreductase inhibitor" RELATED [ChEBI] synonym: "protoporphyrinogen-IX:oxygen oxidoreductase inhibitors" RELATED [ChEBI] synonym: "protoporphyrinogenase inhibitor" RELATED [ChEBI] synonym: "protoporphyrinogenase inhibitors" RELATED [ChEBI] synonym: "Protox inhibitor" RELATED [ChEBI] synonym: "Protox inhibitors" RELATED [ChEBI] xref: PMID:15660355 {source="Europe PMC"} xref: PMID:22273380 {source="Europe PMC"} xref: Wikipedia:Protoporphyrinogen_oxidase is_a: CHEBI:76860 ! EC 1.3.3.* (oxidoreductase acting on donor CH-CH group, oxygen as acceptor) inhibitor [Term] id: CHEBI:73193 name: gibberellin biosynthesis inhibitor namespace: chebi_ontology def: "Any compound that inhibits one or more steps in the pathway leading to the synthesis of gibberellins." [] subset: 3_STAR synonym: "gibberellin biosynthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:73216 name: EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor namespace: chebi_ontology alt_id: CHEBI:76765 def: "Any hydrolase inhibitor that interferes with the action of a hydrolase which acts on acid anhydrides (EC 3.6.*.*)." [] subset: 3_STAR synonym: "acid anhydride hydrolase inhibitor" RELATED [ChEBI] synonym: "acid anhydride hydrolase inhibitors" RELATED [ChEBI] synonym: "EC 3.6 inhibitor" RELATED [ChEBI] synonym: "EC 3.6 inhibitors" RELATED [ChEBI] synonym: "EC 3.6.* (hydrolases acting on acid anhydrides) inhibitors" RELATED [ChEBI] synonym: "EC 3.6.* inhibitor" RELATED [ChEBI] synonym: "EC 3.6.* inhibitors" RELATED [ChEBI] synonym: "EC 3.6.*.* inhibitor" RELATED [ChEBI] synonym: "EC 3.6.*.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of hydrolase acting on acid anhydride (EC 3.6.*)" RELATED [ChEBI] synonym: "inhibitors of hydrolase acting on acid anhydride (EC 3.6.*)" RELATED [ChEBI] is_a: CHEBI:76759 ! EC 3.* (hydrolase) inhibitor [Term] id: CHEBI:73240 name: NF-kappaB inhibitor namespace: chebi_ontology def: "An inhibitor of NF-kappaB (nuclear factor kappa-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA." [] subset: 3_STAR synonym: "NF-kappaB inhibitors" RELATED [ChEBI] synonym: "nuclear factor kappa-light-chain-enhancer of activated B cells inhibitor" RELATED [ChEBI] synonym: "nuclear factor kappa-light-chain-enhancer of activated B cells inhibitors" RELATED [ChEBI] xref: Wikipedia:NF-%CE%BAB is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:73263 name: cyclooxygenase 3 inhibitor namespace: chebi_ontology def: "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 3." [] subset: 3_STAR synonym: "COX-3 inhibitor" RELATED [ChEBI] synonym: "COX-3 inhibitors" RELATED [ChEBI] synonym: "cyclo-oxygenase 3 inhibitor" RELATED [ChEBI] synonym: "cyclo-oxygenase 3 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase 3 inhibitors" RELATED [ChEBI] synonym: "cyclooxygenase-3 inhibitor" RELATED [ChEBI] synonym: "cyclooxygenase-3 inhibitors" RELATED [ChEBI] xref: PMID:12242329 {source="Europe PMC"} xref: PMID:12374850 {source="Europe PMC"} xref: PMID:14592546 {source="Europe PMC"} xref: Wikipedia:COX-3 is_a: CHEBI:35544 ! EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor [Term] id: CHEBI:73267 name: oxidative phosphorylation inhibitor namespace: chebi_ontology def: "Any compound that inhibits oxidative phosphorylation." [] subset: 3_STAR synonym: "oxidative phosphorylation inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:73311 name: adenosine receptor agonist namespace: chebi_ontology def: "An agonist at any adenosine receptor." [] subset: 3_STAR synonym: "adenosine receptor agonist" EXACT [ChEBI] is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:73333 name: scabicide namespace: chebi_ontology def: "An acaricide that kills mites of the genus Sarcoptes." [] subset: 3_STAR synonym: "scabicides" RELATED [ChEBI] xref: Wikipedia:Scabicide is_a: CHEBI:22153 ! acaricide [Term] id: CHEBI:73335 name: ultraviolet filter namespace: chebi_ontology def: "A photochemical role realized in the absorption of ultraviolet light, for example to protect skin cells from damage." [] subset: 3_STAR synonym: "ultraviolet filters" RELATED [ChEBI] synonym: "UV filter" RELATED [ChEBI] synonym: "UV filters" RELATED [ChEBI] xref: Wikipedia:UV_filter is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:73336 name: vulnerary namespace: chebi_ontology def: "A drug used in treating and healing of wounds." [] subset: 3_STAR synonym: "vulneraries" RELATED [ChEBI] synonym: "wound-healing agent" RELATED [ChEBI] synonym: "wound-healing agents" RELATED [ChEBI] synonym: "wound-healing drug" RELATED [ChEBI] synonym: "wound-healing drugs" RELATED [ChEBI] xref: Wikipedia:Wound_healing is_a: CHEBI:23888 ! drug [Term] id: CHEBI:73359 name: alpha-CH2-containing aldehyde namespace: chebi_ontology alt_id: CHEBI:77661 def: "An aldehyde of general formula R-CH2-CH=O in which the aldehydic C=O function is attached to a CH2 group at the alpha-position." [] subset: 3_STAR synonym: "a 2,3-saturated aldehyde" RELATED [UniProt] synonym: "alpha-CH2-containing aldehydes" RELATED [ChEBI] synonym: "alpha-methylene aldehyde" RELATED [ChEBI] synonym: "alpha-methylene aldehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.04460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]CC=O" xsd:string [Term] id: CHEBI:73360 name: EC 3.4.11.18 (methionyl aminopeptidase) inhibitor namespace: chebi_ontology def: "Any EC 3.4.11.* (aminopeptidase) inhibitor that interferes with the action of methionyl aminopeptidase (EC 3.4.11.18)." [] subset: 3_STAR synonym: "EC 3.4.11.18 (methionyl aminopeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.11.18 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.11.18 inhibitors" RELATED [ChEBI] synonym: "L-methionine aminopeptidase inhibitor" RELATED [ChEBI] synonym: "L-methionine aminopeptidase inhibitors" RELATED [ChEBI] synonym: "MAP inhibitor" RELATED [ChEBI] synonym: "MAP inhibitors" RELATED [ChEBI] synonym: "methionine aminopeptidase inhibitor" RELATED [ChEBI] synonym: "methionine aminopeptidase inhibitors" RELATED [ChEBI] synonym: "methionyl aminopeptidase (EC 3.4.11.18) inhibitor" RELATED [ChEBI] synonym: "methionyl aminopeptidase (EC 3.4.11.18) inhibitors" RELATED [ChEBI] synonym: "methionyl aminopeptidase inhibitor" RELATED [ChEBI] synonym: "methionyl aminopeptidase inhibitors" RELATED [ChEBI] synonym: "peptidase M inhibitor" RELATED [ChEBI] synonym: "peptidase M inhibitors" RELATED [ChEBI] xref: Wikipedia:Methionyl_aminopeptidase is_a: CHEBI:76787 ! EC 3.4.11.* (aminopeptidase) inhibitor [Term] id: CHEBI:73361 name: methionine aminopeptidase 2 inhibitor namespace: chebi_ontology def: "Any methionyl aminopeptidase inhibitor that inhibits the action of methionyl aminopeptidase 2." [] subset: 3_STAR synonym: "MAP2 inhibitor" RELATED [ChEBI] synonym: "MAP2 inhibitors" RELATED [ChEBI] synonym: "METAP2 inhibitor" RELATED [ChEBI] synonym: "MetAP2 inhibitor" RELATED [ChEBI] synonym: "METAP2 inhibitors" RELATED [ChEBI] synonym: "MetAP2 inhibitors" RELATED [ChEBI] synonym: "methionine aminopeptidase 2 inhibitors" RELATED [ChEBI] synonym: "methionine aminopeptidase-2 inhibitor" RELATED [ChEBI] synonym: "methionine aminopeptidase-2 inhibitors" RELATED [ChEBI] xref: Wikipedia:METAP2 is_a: CHEBI:73360 ! EC 3.4.11.18 (methionyl aminopeptidase) inhibitor [Term] id: CHEBI:73398 name: indole skeleton namespace: chebi_ontology def: "A mancude heterobicyclic organic group consisting of a benzene ring fused to a pyrrole ring." [] subset: 3_STAR is_a: CHEBI:73541 ! organic heterobicyclic ring property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "110.09230" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "110.00307" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(=C(C(=C2C(=C1*)N(C(=C2*)*)*)*)*)*" xsd:string [Term] id: CHEBI:73474 name: acetylenic compound namespace: chebi_ontology def: "Any organic molecule containing a C#C bond." [] subset: 3_STAR synonym: "acetylenic compounds" RELATED [ChEBI] synonym: "C#C containing compound" RELATED [ChEBI] synonym: "C#C containing compounds" RELATED [ChEBI] synonym: "C#C-containing compound" RELATED [ChEBI] synonym: "C#C-containing compounds" RELATED [ChEBI] is_a: CHEBI:72695 ! organic molecule property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "24.021" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "24.00000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]C#C[*]" xsd:string [Term] id: CHEBI:73477 name: terminal acetylenic compound namespace: chebi_ontology def: "An acetylenic compound which a carbon of the C#C moiety is attached to a hydrogen atom." [] subset: 3_STAR synonym: "C#C-H containing compound" RELATED [ChEBI] synonym: "C#C-H containing compounds" RELATED [ChEBI] synonym: "C#CH containing compound" RELATED [ChEBI] synonym: "C#CH containing compounds" RELATED [ChEBI] synonym: "terminal acetylenic compounds" RELATED [ChEBI] is_a: CHEBI:73474 ! acetylenic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "25.029" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "25.00783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C#C[*]" xsd:string [Term] id: CHEBI:73539 name: naphthyridine derivative namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound that is a derivative of a naphthyridine." [] subset: 3_STAR synonym: "naphthyridine derivatives" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound relationship: has_parent_hydride CHEBI:36624 ! naphthyridine [Term] id: CHEBI:73541 name: organic heterobicyclic ring namespace: chebi_ontology def: "A bicyclic organic group that contains both carbon and hetero atoms." [] subset: 3_STAR synonym: "organic heterobicyclic rings" RELATED [ChEBI] is_a: CHEBI:52845 ! cyclic organic group [Term] id: CHEBI:73558 name: D3 vitamins namespace: chebi_ontology def: "A vitamin D that is calciol or its hydroxylated metabolites calcidiol and calcitriol. Calciol (also known as vitamin D3) acts as a hormone precursor, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone." [] subset: 3_STAR synonym: "D3 vitamin" RELATED [ChEBI] synonym: "vitamin D3s" RELATED [ChEBI] is_a: CHEBI:27300 ! vitamin D 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:73690 name: erythrose 4-phosphate/phosphoenolpyruvate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from erythrose 4-phosphate and phosphoenolpyruvate (i.e. phenylalanine, tyrosine, and tryptophan). A closed class." [] subset: 3_STAR synonym: "erythrose 4-phosphate and phosphoenolpyruvate family amino acid" RELATED [ChEBI] synonym: "erythrose 4-phosphate and phosphoenolpyruvate family amino acids" RELATED [ChEBI] synonym: "erythrose 4-phosphate family amino acid" RELATED [ChEBI] synonym: "erythrose 4-phosphate family amino acids" RELATED [ChEBI] synonym: "erythrose 4-phosphate/phosphoenolpyruvate family amino acids" RELATED [ChEBI] synonym: "phosphoenolpyruvate family amino acid" RELATED [ChEBI] synonym: "phosphoenolpyruvate family amino acids" RELATED [ChEBI] is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:73693 name: ketone body namespace: chebi_ontology def: "A carbonyl compound produced as a water-soluble byproduct when fatty acids are broken down for energy in the liver. There are three endogenous ketone bodies: acetone, acetoacetic acid, and (R)-3-hydroxybutyric acid; others may be produced as a result of the metabolism of synthetic triglycerides." [] subset: 3_STAR synonym: "ketone bodies" RELATED [ChEBI] xref: PMID:10634967 {source="Europe PMC"} xref: PMID:19159745 {source="Europe PMC"} xref: PMID:22259088 {source="Europe PMC"} xref: PMID:22268909 {source="Europe PMC"} xref: PMID:22524563 {source="Europe PMC"} xref: PMID:22879057 {source="Europe PMC"} xref: PMID:23082721 {source="Europe PMC"} xref: PMID:23148246 {source="Europe PMC"} xref: PMID:23396451 {source="Europe PMC"} xref: PMID:23466063 {source="Europe PMC"} xref: PMID:23557707 {source="Europe PMC"} xref: Wikipedia:Ketone_body is_a: CHEBI:36586 ! carbonyl compound is_a: CHEBI:61697 ! fatty acid derivative relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:63726 ! neuroprotective agent [Term] id: CHEBI:73716 name: diazomethane namespace: chebi_ontology def: "The simplest diazo compound, in which a diazo group is attached to a methylene group." [] subset: 3_STAR synonym: "acomethylene" RELATED [NIST_Chemistry_WebBook] synonym: "azimethylene" RELATED [NIST_Chemistry_WebBook] synonym: "diazirine" RELATED [NIST_Chemistry_WebBook] synonym: "diazomethane" EXACT IUPAC_NAME [IUPAC] synonym: "diazonium methylide" RELATED [ChemIDplus] synonym: "EINECS 206-382-7" RELATED [ChemIDplus] xref: CAS:334-88-3 {source="NIST Chemistry WebBook"} xref: CAS:334-88-3 {source="KEGG COMPOUND"} xref: CAS:334-88-3 {source="ChemIDplus"} xref: KEGG:C19387 xref: PMID:20885373 {source="Europe PMC"} xref: PMID:21618376 {source="Europe PMC"} xref: PMID:6675207 {source="Europe PMC"} xref: Reaxys:102415 {source="Reaxys"} xref: Wikipedia:Diazomethane is_a: CHEBI:39444 ! diazo compound relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:64909 ! poison 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/c1-3-2/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YXHKONLOYHBTNS-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 "C=[N+]=[N-]" xsd:string [Term] id: CHEBI:73754 name: thiosugar namespace: chebi_ontology def: "A carbohydrate derivative in which one or more of the oxygens or hydroxy groups of the parent carbohydrate is replaced by sulfur or -SR, where R can be hydrogen or any group." [] subset: 3_STAR synonym: "thiosugars" RELATED [ChEBI] xref: PMID:16240117 {source="Europe PMC"} xref: PMID:23330717 {source="Europe PMC"} is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:73755 name: 1,2-dimethylhydrazine namespace: chebi_ontology def: "A member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice." [] subset: 3_STAR synonym: "(CH3NH)2" RELATED [NIST_Chemistry_WebBook] synonym: "(MeNH)2" RELATED [ChEBI] synonym: "1,2-Dimethylhydrazin" RELATED [ChemIDplus] synonym: "1,2-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC] synonym: "1,2-DMH" RELATED [ChemIDplus] synonym: "DMH" RELATED [ChemIDplus] synonym: "hydrazomethane" RELATED [NIST_Chemistry_WebBook] synonym: "MeNHNHMe" RELATED [ChEBI] synonym: "N,N'-dimethylhydrazine" RELATED [ChEBI] synonym: "SDMH" RELATED [ChemIDplus] synonym: "sym-dimethylhydrazine" RELATED [ChemIDplus] synonym: "symmetrical-dimethylhydrazine" RELATED [ChemIDplus] xref: CAS:540-73-8 {source="KEGG COMPOUND"} xref: CAS:540-73-8 {source="ChemIDplus"} xref: CAS:540-73-8 {source="NIST Chemistry WebBook"} xref: KEGG:C19176 xref: PMID:21193881 {source="Europe PMC"} xref: Reaxys:1730826 {source="Reaxys"} xref: Wikipedia:1\,2-dimethylhydrazine is_a: CHEBI:24631 ! hydrazines relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: is_conjugate_base_of CHEBI:73760 ! 1,2-dimethylhydrazine(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H8N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DIIIISSCIXVANO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.06875" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNNC" xsd:string [Term] id: CHEBI:73760 name: 1,2-dimethylhydrazine(2+) namespace: chebi_ontology def: "An organic cation resulting from the protonation of both of the nitrogens of 1,2-dimethylhydrazine." [] subset: 3_STAR synonym: "1,2-dimethyldiazanediium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:73755 ! 1,2-dimethylhydrazine property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H10N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H10N2/c1-3-4-2/h3-4H2,1-2H3/q+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HINNVIATDCXOGW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "62.11420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.08330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[NH2+][NH2+]C" xsd:string [Term] id: CHEBI:73913 name: antifolate namespace: chebi_ontology def: "An antimetabolite that impairs the action of folic acids" [] subset: 3_STAR synonym: "antifolates" RELATED [ChEBI] synonym: "folic acid antagonist" RELATED [ChEBI] synonym: "folic acid antagonists" RELATED [ChEBI] xref: Wikipedia:Antifolate is_a: CHEBI:35221 ! antimetabolite [Term] id: CHEBI:73992 name: alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose namespace: chebi_ontology def: "A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond." [] subset: 3_STAR synonym: "2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranose" RELATED [ChEBI] synonym: "2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranose" RELATED [ChEBI] synonym: "alpha-L-Rhap-(1->2)-beta-D-Glcp" RELATED [ChEBI] synonym: "Neohesperidose" RELATED [KEGG_COMPOUND] xref: CAS:17074-02-1 {source="KEGG COMPOUND"} xref: HMDB:HMDB0029523 xref: KEGG:C08244 xref: KNApSAcK:C00001143 xref: PMID:22484948 {source="Europe PMC"} xref: PMID:23221119 {source="Europe PMC"} xref: Reaxys:1290802 {source="Reaxys"} xref: Wikipedia:Neohesperidose is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:25212 ! metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H22O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VSRVRBXGIRFARR-OUEGHFHCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "326.29710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "326.12130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" xsd:string [Term] id: CHEBI:74136 name: lachrymator namespace: chebi_ontology def: "Any substance that stimulates the corneal nerves in the eves to cause tears." [] subset: 3_STAR synonym: "lachrymators" RELATED [ChEBI] xref: PMID:4919431 {source="Europe PMC"} is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:74213 name: EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor namespace: chebi_ontology def: "An EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor that inhibits the action of ribonucleoside-diphosphate reductase (EC 1.17.4.1)." [] subset: 3_STAR synonym: "2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitor" RELATED [ChEBI] synonym: "2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitors" RELATED [ChEBI] synonym: "ADP reductase inhibitor" RELATED [ChEBI] synonym: "ADP reductase inhibitors" RELATED [ChEBI] synonym: "CDP reductase inhibitor" RELATED [ChEBI] synonym: "CDP reductase inhibitors" RELATED [ChEBI] synonym: "EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitors" RELATED [ChEBI] synonym: "EC 1.17.4.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.17.4.1 inhibitors" RELATED [ChEBI] synonym: "nucleoside diphosphate reductase inhibitor" RELATED [ChEBI] synonym: "nucleoside diphosphate reductase inhibitors" RELATED [ChEBI] synonym: "ribonucleoside diphosphate reductase inhibitor" RELATED [ChEBI] synonym: "ribonucleoside diphosphate reductase inhibitors" RELATED [ChEBI] synonym: "ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitor" RELATED [ChEBI] synonym: "ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitors" RELATED [ChEBI] synonym: "ribonucleoside-diphosphate reductase inhibitor" RELATED [ChEBI] synonym: "ribonucleoside-diphosphate reductase inhibitors" RELATED [ChEBI] synonym: "ribonucleotide diphosphate reductase inhibitor" RELATED [ChEBI] synonym: "ribonucleotide diphosphate reductase inhibitors" RELATED [ChEBI] synonym: "ribonucleotide reductase inhibitor" RELATED [ChEBI] synonym: "ribonucleotide reductase inhibitors" RELATED [ChEBI] synonym: "RR inhibitor" RELATED [ChEBI] synonym: "RR inhibitors" RELATED [ChEBI] synonym: "UDP reductase inhibitor" RELATED [ChEBI] synonym: "UDP reductase inhibitors" RELATED [ChEBI] xref: Wikipedia:Ribonucleoside-diphosphate_reductase is_a: CHEBI:76848 ! EC 1.17.4.* (oxidoreductase acting on CH or CH2 with a disulfide as acceptor) inhibitor [Term] id: CHEBI:74222 name: gamma-lactam namespace: chebi_ontology def: "A lactam in which the amide bond is contained within a five-membered ring, which includes the amide nitrogen and the carbonyl carbon." [] subset: 3_STAR synonym: "gamma-lactams" RELATED [ChEBI] is_a: CHEBI:24995 ! lactam [Term] id: CHEBI:74223 name: pyrrolidin-2-ones namespace: chebi_ontology def: "A pyrrolidinone in which the oxo group is at position 2 of the pyrrolidine ring." [] subset: 3_STAR synonym: "2-pyrrolidinones" RELATED [ChEBI] synonym: "2-pyrrolidones" RELATED [ChEBI] synonym: "pyrrolidine-2-ones" RELATED [ChEBI] is_a: CHEBI:38275 ! pyrrolidinone is_a: CHEBI:74222 ! gamma-lactam property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4NOR7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.04890" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.99799" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*]" xsd:string [Term] id: CHEBI:74234 name: EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] 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 activity of sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming), EC 1.1.1.153, which plays an important part in the biosynthesis of tetrahydrobiopterin." [] subset: 3_STAR synonym: "7,8-dihydrobiopterin:NADP(+) oxidoreductase" RELATED [ChEBI] synonym: "7,8-dihydrobiopterin:NADP(+) oxidoreductases" RELATED [ChEBI] synonym: "EC 1.1.1.153 (sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)) inhibitor" RELATED [ChEBI] synonym: "EC 1.1.1.153 (sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitors" RELATED [ChEBI] synonym: "L-erythro-7,8-dihydrobiopterin:NADP(+) oxidoreductase inhibitor" RELATED [ChEBI] synonym: "L-erythro-7,8-dihydrobiopterin:NADP(+) oxidoreductase inhibitors" RELATED [ChEBI] synonym: "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) (EC 1.1.1.153) inhibitor" RELATED [ChEBI] synonym: "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) (EC 1.1.1.153) inhibitors" RELATED [ChEBI] synonym: "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) inhibitor" RELATED [ChEBI] synonym: "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) inhibitors" RELATED [ChEBI] synonym: "sepiapterin reductase inhibitor" RELATED [ChEBI] synonym: "sepiapterin reductase inhibitors" RELATED [ChEBI] xref: Wikipedia:Sepiapterin_reductase is_a: CHEBI:76835 ! EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor [Term] id: CHEBI:74236 name: polymerisation monomer namespace: chebi_ontology def: "Any compound used as a monomer for a polymerisation process. The term is generally used in relation to industrial polymerisation processes." [] subset: 3_STAR synonym: "polymerization monomer" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:74266 name: N-acylurea namespace: chebi_ontology def: "A member of the class of ureas that has the general formula R-CO-NH-CO-NH2 or R-CO-NH-CO-NH-CO-R', formally derived by the acylation of one or both of the nitrogens of a urea moiety." [] subset: 3_STAR synonym: "N-acylureas" RELATED [ChEBI] synonym: "ureide" RELATED [ChEBI] synonym: "ureides" RELATED [ChEBI] is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:74338 name: D-valine zwitterion namespace: chebi_ontology def: "A D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3." [] subset: 3_STAR synonym: "(2R)-2-ammonio-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "D-valine" RELATED [UniProt] xref: MetaCyc:CPD-3642 is_a: CHEBI:59871 ! D-alpha-amino acid zwitterion relationship: is_tautomer_of CHEBI:27477 ! D-valine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KZSNJWFQEVHDMF-SCSAIBSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14630" 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]([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:74422 name: 4'-demethylepipodophyllotoxin namespace: chebi_ontology def: "An organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin." [] subset: 3_STAR synonym: "(-)-4'-demethylepipodophyllotoxin" RELATED [ChEBI] synonym: "(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one" EXACT IUPAC_NAME [IUPAC] synonym: "4'-demethyl-9-epipodophyllotoxin" RELATED [ChEBI] synonym: "4'-demethylepipodophyllotoxin" EXACT [UniProt] synonym: "4'-O-demethyl-4-epipodophyllotoxin" RELATED [ChEBI] synonym: "4'-O-demethylepipodophyllotoxin" RELATED [ChEBI] synonym: "DMEP" RELATED [ChEBI] synonym: "epi-4'-demethylpodophyllotoxin" RELATED [ChEBI] xref: CAS:6559-91-7 {source="ChemIDplus"} xref: PMID:15246103 {source="Europe PMC"} xref: PMID:19396467 {source="Europe PMC"} xref: PMID:21398491 {source="Europe PMC"} xref: PMID:21706170 {source="Europe PMC"} xref: Reaxys:1358259 {source="Reaxys"} is_a: CHEBI:33853 ! phenols is_a: CHEBI:50307 ! furonaphthodioxole relationship: has_role CHEBI:35610 ! antineoplastic agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H20O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YVCVYCSAAZQOJI-JHQYFNNDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "400.37870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "400.11582" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O" xsd:string [Term] id: CHEBI:74529 name: antidote to paracetamol poisoning namespace: chebi_ontology def: "A role borne by a molecule that acts to counteract or neutralize the deleterious effects of paracetamol (acetaminophen)." [] subset: 3_STAR synonym: "acetaminophen poisoning antidote" RELATED [ChEBI] synonym: "acetaminophen poisoning antidotes" RELATED [ChEBI] synonym: "antidote to acetaminophen poisoning" RELATED [ChEBI] synonym: "antidote to Tylenol poisoning" RELATED [ChEBI] synonym: "antidotes to acetaminophen poisoning" RELATED [ChEBI] synonym: "antidotes to paracetamol poisoning" RELATED [ChEBI] synonym: "antidotes to Tylenol poisoning" RELATED [ChEBI] synonym: "paracetamol poisoning antidote" RELATED [ChEBI] synonym: "paracetamol poisoning antidotes" RELATED [ChEBI] synonym: "Tylenol poisoning antidote" RELATED [ChEBI] synonym: "Tylenol poisoning antidotes" RELATED [ChEBI] xref: PMID:16354242 {source="Europe PMC"} xref: PMID:16573399 {source="Europe PMC"} xref: PMID:16575097 {source="Europe PMC"} xref: PMID:22348679 {source="Europe PMC"} xref: PMID:22352734 {source="Europe PMC"} xref: PMID:22353666 {source="Europe PMC"} xref: PMID:22835053 {source="Europe PMC"} xref: PMID:22998987 {source="Europe PMC"} xref: PMID:7112203 {source="Europe PMC"} is_a: CHEBI:50247 ! antidote [Term] id: CHEBI:74530 name: antidote to curare poisoning namespace: chebi_ontology def: "A role borne by a molecule that acts to counteract or neutralize the deleterious effects of curare." [] subset: 3_STAR synonym: "antidote to curare" RELATED [ChEBI] synonym: "antidote to tubocurarine" RELATED [ChEBI] synonym: "antidote to tubocurarine poisoning" RELATED [ChEBI] synonym: "antidotes to curare" RELATED [ChEBI] synonym: "antidotes to curare poisoning" RELATED [ChEBI] synonym: "antidotes to tubocurarine" RELATED [ChEBI] synonym: "antidotes to tubocurarine poisoning" RELATED [ChEBI] synonym: "curare antidote" RELATED [ChEBI] synonym: "curare antidotes" RELATED [ChEBI] synonym: "curare poisoning antidote" RELATED [ChEBI] synonym: "curare poisoning antidotes" RELATED [ChEBI] synonym: "tubocurarine antidote" RELATED [ChEBI] synonym: "tubocurarine antidotes" RELATED [ChEBI] xref: PMID:13358565 {source="Europe PMC"} xref: PMID:13386996 {source="Europe PMC"} xref: PMID:14128111 {source="Europe PMC"} xref: PMID:1579914 {source="Europe PMC"} xref: PMID:3896015 {source="Europe PMC"} xref: PMID:5333582 {source="Europe PMC"} xref: PMID:5352084 {source="Europe PMC"} xref: PMID:7720787 {source="Europe PMC"} is_a: CHEBI:50247 ! antidote [Term] id: CHEBI:74544 name: 1-oleoyl-sn-glycero-3-phosphate(2-) namespace: chebi_ontology def: "A 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate." [] subset: 3_STAR synonym: "(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "1-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)" RELATED [SUBMITTER] synonym: "1-(9Z-octadecenoyl)-sn-glycero-3-phosphate" RELATED [UniProt] synonym: "1-(Z)-octadec-9-enoyl-sn-glycero-3-phosphate(2-)" RELATED [ChEBI] synonym: "1-oleoylglycero-3-phosphate(2-)" RELATED [SUBMITTER] is_a: CHEBI:57970 ! 1-acyl-sn-glycerol 3-phosphate(2-) is_a: CHEBI:84973 ! oleoyl-sn-glycero-3-phosphate(2-) relationship: is_conjugate_base_of CHEBI:62837 ! 1-oleoyl-sn-glycerol 3-phosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H39O7P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRGQSWVCFNIUNZ-GDCKJWNLSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "434.50390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "434.24444" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O" xsd:string [Term] id: CHEBI:74634 name: cardenolides namespace: chebi_ontology def: "Any steroid lactone that is a C23 steroid with a five-membered lactone ring at C-17 and its substituted derivatives. They form the aglycone constituents of cardiac glycosides." [] subset: 3_STAR is_a: CHEBI:26766 ! steroid lactone is_a: CHEBI:50523 ! butenolide [Term] id: CHEBI:7465 name: naltrexone namespace: chebi_ontology def: "An organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence." [] subset: 3_STAR synonym: "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus] synonym: "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one" RELATED [ChemIDplus] synonym: "3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "N-Cyclopropylmethyl-14-hydroxydihydromorphinone" RELATED [ChemIDplus] synonym: "N-Cyclopropylmethylnoroxymorphone" RELATED [ChemIDplus] synonym: "Naltrexone" EXACT [KEGG_COMPOUND] synonym: "naltrexone" RELATED INN [ChemIDplus] xref: Beilstein:3596648 {source="Beilstein"} xref: CAS:16590-41-3 {source="ChemIDplus"} xref: CAS:16590-41-3 {source="NIST Chemistry WebBook"} xref: CAS:16590-41-3 {source="KEGG COMPOUND"} xref: Drug_Central:1765 {source="DrugCentral"} xref: DrugBank:DB00704 xref: HMDB:HMDB0014842 xref: KEGG:C07253 xref: KEGG:D05113 xref: LINCS:LSM-3962 xref: Patent:US3332950 xref: PMID:17023477 {source="Europe PMC"} xref: PMID:24107112 {source="Europe PMC"} xref: PMID:24659754 {source="Europe PMC"} xref: PMID:27690505 {source="Europe PMC"} xref: PMID:27700187 {source="Europe PMC"} xref: PMID:27787292 {source="Europe PMC"} xref: PMID:27813192 {source="Europe PMC"} xref: PMID:27875802 {source="Europe PMC"} xref: PMID:27922226 {source="Europe PMC"} xref: PMID:27936293 {source="Europe PMC"} xref: PMID:27987236 {source="Europe PMC"} xref: PMID:28011389 {source="Europe PMC"} xref: PMID:28029718 {source="Europe PMC"} xref: PMID:28044452 {source="Europe PMC"} xref: PMID:28061017 {source="Europe PMC"} xref: PMID:28068780 {source="Europe PMC"} xref: PMID:28106937 {source="Europe PMC"} xref: PMID:28118565 {source="Europe PMC"} xref: PMID:28130024 {source="Europe PMC"} xref: PMID:28144772 {source="Europe PMC"} xref: PMID:28153651 {source="Europe PMC"} xref: PMID:28161142 {source="Europe PMC"} xref: PMID:28168894 {source="Europe PMC"} xref: PMID:28184294 {source="Europe PMC"} xref: Reaxys:3596648 {source="Reaxys"} xref: Wikipedia:Naltrexone is_a: CHEBI:38164 ! organic heteropentacyclic compound is_a: CHEBI:51454 ! cyclopropanes is_a: CHEBI:83818 ! morphinane-like compound relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:50137 ! mu-opioid receptor antagonist relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:90755 ! antidote to opioid poisoning relationship: is_conjugate_base_of CHEBI:134688 ! naltrexone(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H23NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DQCKKXVULJGBQN-XFWGSAIBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "341.40096" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "341.16271" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1" xsd:string [Term] id: CHEBI:7476 name: naproxen namespace: chebi_ontology alt_id: CHEBI:603695 def: "A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes." [] subset: 3_STAR synonym: "(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus] synonym: "(+)-(S)-Naproxen" RELATED [ChemIDplus] synonym: "(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionic acid" RELATED [ChemIDplus] synonym: "(+)-2-(Methoxy-2-naphthyl)-propionsaeure" RELATED [ChemIDplus] synonym: "(+)-Naproxen" RELATED [ChemIDplus] synonym: "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus] synonym: "(S)-(+)-Naproxen" RELATED [ChemIDplus] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propanoic acid" RELATED [ChemIDplus] synonym: "(S)-2-(6-Methoxy-2-naphthyl)propionic acid" RELATED [ChemIDplus] synonym: "(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid" RELATED [ChemIDplus] synonym: "(S)-Naproxen" RELATED [ChemIDplus] synonym: "Naproxen" EXACT [KEGG_COMPOUND] synonym: "naproxen" EXACT [ChEMBL] synonym: "naproxen" RELATED INN [DrugBank] synonym: "naproxene" RELATED INN [ChemIDplus] synonym: "naproxeno" RELATED INN [ChemIDplus] synonym: "naproxenum" RELATED INN [ChemIDplus] xref: Beilstein:3591067 {source="Beilstein"} xref: CAS:22204-53-1 {source="KEGG COMPOUND"} xref: CAS:22204-53-1 {source="ChemIDplus"} xref: Drug_Central:1883 {source="DrugCentral"} xref: DrugBank:DB00788 xref: HMDB:HMDB0001923 xref: KEGG:D00118 xref: LINCS:LSM-5689 xref: Patent:US3904682 xref: Patent:US4009197 xref: PMID:18044350 {source="Europe PMC"} xref: PMID:24478225 {source="Europe PMC"} xref: PMID:9784154 {source="ChEMBL"} xref: Wikipedia:Naproxen is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:48851 ! methoxynaphthalene 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:35845 ! gout suppressant relationship: has_role CHEBI:50629 ! cyclooxygenase 2 inhibitor relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:59527 ! naproxen(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H14O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CMWTZPSULFXXJA-VIFPVBQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "230.25920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "230.09429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O" xsd:string [Term] id: CHEBI:74783 name: astringent namespace: chebi_ontology def: "A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions." [] subset: 3_STAR synonym: "adstringent" RELATED [ChEBI] synonym: "adstringents" RELATED [ChEBI] synonym: "astringents" RELATED [ChEBI] xref: Wikipedia:Astringent is_a: CHEBI:23888 ! drug [Term] id: CHEBI:74818 name: heteroaryl hydroxy compound namespace: chebi_ontology def: "Any organic aromatic compound having one or more hydroxy groups attached to a heteroarene ring." [] subset: 3_STAR synonym: "hetaryl hydroxy compound" RELATED [ChEBI] synonym: "hetaryl hydroxy compounds" RELATED [ChEBI] synonym: "heteroaromatic hydroxy compound" RELATED [ChEBI] synonym: "heteroaromatic hydroxy compounds" RELATED [ChEBI] synonym: "heteroaryl hydroxy compounds" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:74880 name: 1-dodecylguanidine namespace: chebi_ontology def: "A member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide." [] subset: 3_STAR synonym: "1-dodecylguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1-laurylguanidine" RELATED [ChEBI] synonym: "C12-G" RELATED [ChEBI] synonym: "dodecylguanidine" RELATED [ChemIDplus] synonym: "laurylguanidine" RELATED [ChEBI] synonym: "n-dodecylguanidine" RELATED [ChEBI] xref: CAS:112-65-2 {source="ChemIDplus"} xref: PMID:7623770 {source="Europe PMC"} xref: Reaxys:637515 {source="Reaxys"} is_a: CHEBI:24436 ! guanidines is_a: CHEBI:86417 ! aliphatic nitrogen antifungal agent relationship: has_part CHEBI:23870 ! dodecyl group relationship: has_part CHEBI:48551 ! guanidino group relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:86328 ! antifungal agrochemical relationship: is_conjugate_base_of CHEBI:74887 ! 1-dodecylguanidine(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H29N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HILAYQUKKYWPJW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "227.38950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "227.23615" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCNC(N)=N" xsd:string [Term] id: CHEBI:74887 name: 1-dodecylguanidine(1+) namespace: chebi_ontology def: "A guanidinium ion resulting from the protonation of the imino nitrogen of 1-dodecylguanidine. The major species at pH 7.3." [] subset: 3_STAR synonym: "1-dodecylguanidinium" RELATED [ChEBI] synonym: "1-laurylguanidine(1+)" RELATED [ChEBI] synonym: "1-laurylguanidinium" RELATED [ChEBI] synonym: "amino(dodecylamino)methaniminium" EXACT IUPAC_NAME [IUPAC] synonym: "laurylguanidine(1+)" RELATED [ChEBI] synonym: "laurylguanidinium" RELATED [ChEBI] synonym: "n-dodecylguanidine(1+)" RELATED [ChEBI] synonym: "n-dodecylguanidinium" RELATED [ChEBI] is_a: CHEBI:60251 ! guanidinium ion relationship: is_conjugate_acid_of CHEBI:74880 ! 1-dodecylguanidine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H30N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HILAYQUKKYWPJW-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "228.39740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "228.24342" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCCCCNC(N)=[NH2+]" xsd:string [Term] id: CHEBI:74961 name: raffinose family oligosaccharide namespace: chebi_ontology def: "Any oligosaccharide that has a biosynthetic pathway in common with that of raffinose." [] subset: 3_STAR synonym: "raffinose family oligosaccharides" RELATED [ChEBI] xref: PMID:23621405 {source="Europe PMC"} xref: PMID:23727589 {source="Europe PMC"} xref: PMID:23879777 {source="Europe PMC"} xref: PMID:23882273 {source="Europe PMC"} is_a: CDNO:0000006 ! soluble dietary fibre is_a: CHEBI:50699 ! oligosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:75050 name: chromogenic compound namespace: chebi_ontology def: "Colourless, endogenous or exogenous pigment precursors that may be transformed by biological mechanisms into coloured compounds. They are used in biochemical assays and in diagnosis as indicators, particularly in the form of enzyme substrates." [] subset: 3_STAR synonym: "chromogen" RELATED [ChEBI] synonym: "chromogenic compounds" RELATED [ChEBI] synonym: "chromogens" RELATED [ChEBI] is_a: CHEBI:50411 ! one-colour indicator [Term] id: CHEBI:75095 name: chrysin namespace: chebi_ontology alt_id: CHEBI:3683 def: "A dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7." [] subset: 3_STAR synonym: "5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one" RELATED [] synonym: "5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one" RELATED [] synonym: "5,7-dihydroxy-2-phenylchromen-4-one" RELATED [] synonym: "5,7-Dihydroxyflavone" RELATED [] xref: Beilstein:233276 xref: CAS:480-40-0 xref: HMDB:HMDB0036619 xref: KEGG:C10028 xref: KNApSAcK:C00003794 xref: LINCS:LSM-6566 xref: LIPID_MAPS_instance:LMPK12110189 xref: MetaCyc:CPD-8184 xref: PDBeChem:57D xref: PMID:1772594 xref: PMID:21544919 xref: PMID:22864849 xref: PMID:22991264 xref: PMID:23104078 xref: PMID:23125118 xref: PMID:23194824 xref: PMID:23256457 xref: PMID:23296950 xref: PMID:23357962 xref: PMID:23468207 xref: PMID:23536316 xref: PMID:23636231 xref: PMID:23744338 xref: PMID:23888052 xref: PMID:23945741 xref: PMID:23962900 xref: Reaxys:233276 xref: Wikipedia:Chrysin is_a: CHEBI:42491 ! flavone property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H10O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTIXKCRFFJGDFG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "254.23750" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "254.05791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:75190 name: EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor namespace: chebi_ontology def: "An EC 5.4.3.* (intramolecular transferase transferring amino groups) inhibitor that interferes with the action of lysine 2,3-aminomutase (EC 5.4.3.2)." [] subset: 3_STAR synonym: "EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitors" RELATED [ChEBI] synonym: "EC 5.4.3.2 inhibitor" RELATED [ChEBI] synonym: "EC 5.4.3.2 inhibitors" RELATED [ChEBI] synonym: "L-lysine 2,3-aminomutase inhibitor" RELATED [ChEBI] synonym: "L-lysine 2,3-aminomutase inhibitors" RELATED [ChEBI] synonym: "lysine 2,3-aminomutase (EC 5.4.3.2) inhibitor" RELATED [ChEBI] synonym: "lysine 2,3-aminomutase (EC 5.4.3.2) inhibitors" RELATED [ChEBI] synonym: "lysine 2,3-aminomutase inhibitor" RELATED [ChEBI] synonym: "lysine 2,3-aminomutase inhibitors" RELATED [ChEBI] is_a: CHEBI:76829 ! EC 5.4.3.* (intramolecular transferase transferring amino groups) inhibitor [Term] id: CHEBI:75212 name: dazomet namespace: chebi_ontology def: "A dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide." [] subset: 3_STAR synonym: "2-thio-3,5-dimethyltetrahydro-1,3,5-thiadiazine" RELATED [ChemIDplus] synonym: "3,5-dimethyl-1,3,5-(2H)-tetrahydrothiadiazine-2-thione" RELATED [ChemIDplus] synonym: "3,5-dimethyl-1,3,5-thiadiazinane-2-thione" EXACT IUPAC_NAME [IUPAC] synonym: "3,5-dimethyl-2-thionotetrahydro-1,3,5-thiadiazine" RELATED [ChemIDplus] synonym: "3,5-dimethyltetrahydro-1,3,5-2H-thiadiazine-2-thione" RELATED [ChemIDplus] synonym: "3,5-dimethyltetrahydro-1,3,5-thiadiazine-2-thione" RELATED [ChemIDplus] synonym: "3,5-dimethyltetrahydro-2H-1,3,5-thiadiazine-2-thione" RELATED [ChemIDplus] synonym: "Basamid" RELATED BRAND_NAME [NIST_Chemistry_WebBook] synonym: "Crag 974" RELATED BRAND_NAME [ChemIDplus] synonym: "Dazoberg" RELATED BRAND_NAME [ChEBI] synonym: "dimethylformocarbothialdine" RELATED [ChemIDplus] synonym: "DMTT" RELATED [ChemIDplus] synonym: "Mylone" RELATED BRAND_NAME [ChemIDplus] synonym: "NSC 4737" RELATED [NIST_Chemistry_WebBook] synonym: "tetrahydro-2H-3,5-dimethyl-1,3,5-thiadiazine-2-thione" RELATED [ChemIDplus] synonym: "tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione" RELATED [ChemIDplus] synonym: "Tiazon" RELATED [ChEBI] synonym: "UCC 974" RELATED [ChemIDplus] xref: AGR:IND43742540 {source="Europe PMC"} xref: AGR:IND44217344 {source="Europe PMC"} xref: AGR:IND89053727 {source="Europe PMC"} xref: AGR:IND90028778 {source="Europe PMC"} xref: CAS:533-74-4 {source="KEGG COMPOUND"} xref: CAS:533-74-4 {source="ChemIDplus"} xref: CAS:533-74-4 {source="NIST Chemistry WebBook"} xref: KEGG:C18457 xref: PMID:18399425 {source="Europe PMC"} xref: PMID:22228481 {source="Europe PMC"} xref: PMID:22522815 {source="Europe PMC"} xref: PMID:4736772 {source="Europe PMC"} xref: PMID:786239 {source="Europe PMC"} xref: PPDB:203 xref: Reaxys:116039 {source="Reaxys"} is_a: CHEBI:38129 ! dithiocarbamic ester is_a: CHEBI:38781 ! thiadiazinane relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:25491 ! nematicide relationship: has_role CHEBI:33282 ! antibacterial agent 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 "C5H10N2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAYICIQNSGETAS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "162.27600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.02854" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN1CSC(=S)N(C)C1" xsd:string [Term] id: CHEBI:75281 name: myclobutanil namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-myclobutanil. A sterol demethylation inhibitor, it is a widely-used agricultural fungicide." [] subset: 3_STAR synonym: "(+-)-2-p-chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile" RELATED [ChEBI] synonym: "(+-)-alpha-butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile" RELATED [ChemIDplus] synonym: "(+-)-myclobutanil" RELATED [ChemIDplus] synonym: "HOE 39304F" RELATED [ChemIDplus] synonym: "Nova" RELATED BRAND_NAME [ChemIDplus] synonym: "rac-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile" EXACT IUPAC_NAME [IUPAC] synonym: "rac-2-p-chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile" RELATED [ChEBI] synonym: "rac-alpha-butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile" RELATED [ChEBI] synonym: "rac-myclobutanil" RELATED [ChEBI] synonym: "Rally" RELATED BRAND_NAME [ChemIDplus] synonym: "RH-3866" RELATED [NIST_Chemistry_WebBook] synonym: "Synthane" RELATED BRAND_NAME [ChemIDplus] synonym: "Systhane" RELATED BRAND_NAME [ChemIDplus] xref: CAS:88671-89-0 {source="ChemIDplus"} xref: CAS:88671-89-0 {source="NIST Chemistry WebBook"} xref: CAS:88671-89-0 {source="KEGG COMPOUND"} xref: KEGG:C18477 xref: Patent:EP145294 xref: Pesticides:myclobutanil {source="Alan Wood's Pesticides"} xref: PMID:15823329 {source="Europe PMC"} xref: PMID:16248555 {source="Europe PMC"} xref: PMID:16971344 {source="Europe PMC"} xref: PMID:17484520 {source="Europe PMC"} xref: PMID:18683908 {source="Europe PMC"} xref: PMID:21967215 {source="Europe PMC"} xref: PMID:22288843 {source="Europe PMC"} xref: PMID:22415649 {source="Europe PMC"} xref: PMID:22526985 {source="Europe PMC"} xref: PMID:23939881 {source="Europe PMC"} xref: PMID:24014248 {source="Europe PMC"} xref: PMID:24249205 {source="Europe PMC"} xref: PMID:24666947 {source="Europe PMC"} xref: PMID:25043148 {source="Europe PMC"} xref: Reaxys:7138849 {source="Reaxys"} xref: Wikipedia:Myclobutanil is_a: CHEBI:60911 ! racemate is_a: CHEBI:87067 ! conazole fungicide is_a: CHEBI:87100 ! triazole fungicide relationship: has_part CHEBI:83730 ! (R)-myclobutanil relationship: has_part CHEBI:83731 ! (S)-myclobutanil relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:77884 ! EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant relationship: has_role CHEBI:86328 ! antifungal agrochemical [Term] id: CHEBI:75282 name: ergosterol biosynthesis inhibitor namespace: chebi_ontology def: "Any compound that inhibits one or more steps in the pathway leading to the synthesis of ergosterol." [] subset: 3_STAR synonym: "ergosterol biosynthesis inhibitors" RELATED [ChEBI] xref: PMID:12604527 {source="Europe PMC"} xref: PMID:19835945 {source="Europe PMC"} is_a: CHEBI:83317 ! sterol biosynthesis inhibitor [Term] id: CHEBI:75284 name: (R)-2-(4-chloro-2-methylphenoxy)propanoate namespace: chebi_ontology def: "A monocarboxylic acid anion that is the conjugate base of (R)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2R)-2-(4-chloro-2-methylphenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-(4-chloro-2-methylphenoxy)propionate" RELATED [ChEBI] synonym: "(R)-2-(4-chloro-2-methylphenoxy)propanoate" EXACT [UniProt] xref: MetaCyc:CPD-15723 {source="SUBMITTER"} xref: PMID:12501996 {source="SUBMITTER"} xref: PMID:16731970 {source="SUBMITTER"} xref: PMID:16820480 {source="SUBMITTER"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:75703 ! (R)-mecoprop relationship: is_enantiomer_of CHEBI:75285 ! (S)-2-(4-chloro-2-methylphenoxy)propanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNTGYJSOUMFZEP-SSDOTTSWSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.63800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.03240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O" xsd:string [Term] id: CHEBI:75285 name: (S)-2-(4-chloro-2-methylphenoxy)propanoate namespace: chebi_ontology def: "A monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2S)-2-(4-chloro-2-methylphenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-(4-chloro-2-methylphenoxy)propionate" RELATED [ChEBI] synonym: "(S)-2-(4-chloro-2-methylphenoxy)propanoate" EXACT [UniProt] xref: MetaCyc:CPD-15724 {source="SUBMITTER"} xref: PMID:12501996 {source="SUBMITTER"} xref: PMID:16731970 {source="SUBMITTER"} xref: PMID:16820480 {source="SUBMITTER"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:75712 ! (S)-mecoprop relationship: is_enantiomer_of CHEBI:75284 ! (R)-2-(4-chloro-2-methylphenoxy)propanoate property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H10ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNTGYJSOUMFZEP-ZETCQYMHSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "213.63800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "213.03240" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O" xsd:string [Term] id: CHEBI:75287 name: (S)-dichlorprop(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-dichlorprop. The major species at pH 7.3" [] subset: 3_STAR synonym: "(2S)-2-(2,4-dichlorophenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-(2,4-dichlorophenoxy)propionate" RELATED [ChEBI] synonym: "(S)-(2,4-dichlorophenoxy)propanoate" RELATED [UniProt] xref: MetaCyc:CPD-15726 {source="SUBMITTER"} xref: PMID:12501996 {source="SUBMITTER"} xref: PMID:16731970 {source="SUBMITTER"} xref: PMID:16820480 {source="SUBMITTER"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:75374 ! (S)-dichlorprop relationship: is_enantiomer_of CHEBI:75288 ! (R)-dichlorprop(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZHCENGPTKEIGP-YFKPBYRVSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.05600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.97777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O" xsd:string [Term] id: CHEBI:75288 name: (R)-dichlorprop(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (R)-dichlorprop. The major species at pH 7.3" [] subset: 3_STAR synonym: "(2R)-2-(2,4-dichlorophenoxy)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-(2,4-dichlorophenoxy)propanoate" RELATED [UniProt] synonym: "(R)-(2,4-dichlorophenoxy)propionate" RELATED [ChEBI] xref: MetaCyc:CPD-15728 {source="SUBMITTER"} xref: PMID:12501996 {source="SUBMITTER"} xref: PMID:16731970 {source="SUBMITTER"} xref: PMID:16820480 {source="SUBMITTER"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:75373 ! (R)-dichlorprop relationship: is_enantiomer_of CHEBI:75287 ! (S)-dichlorprop(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H7Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZHCENGPTKEIGP-RXMQYKEDSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "234.05600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.97777" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O" xsd:string [Term] id: CHEBI:75331 name: benzotriazole namespace: chebi_ontology def: "The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring." [] subset: 3_STAR synonym: "1,2,-aminozophenylene" RELATED [ChemIDplus] synonym: "1,2,3-triaza-1H-indene" RELATED [ChemIDplus] synonym: "1H-benzotriazole" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-diazaindole" RELATED [NIST_Chemistry_WebBook] synonym: "azimidobenzene" RELATED [ChemIDplus] synonym: "aziminobenzene" RELATED [ChemIDplus] synonym: "benzene azimide" RELATED [ChemIDplus] synonym: "benzisotriazole" RELATED [ChemIDplus] synonym: "BTA" RELATED [ChEBI] xref: CAS:95-14-7 {source="ChemIDplus"} xref: CAS:95-14-7 {source="NIST Chemistry WebBook"} xref: PDBeChem:0CT xref: PMID:23652707 {source="Europe PMC"} xref: PMID:23923790 {source="Europe PMC"} xref: Reaxys:112133 {source="Reaxys"} xref: Wikipedia:Benzotriazole is_a: CHEBI:48912 ! benzotriazoles 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 "C6H5N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QRUDEWIWKLJBPS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "119.12400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "119.04835" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc2[nH]nnc2c1" xsd:string [Term] id: CHEBI:75370 name: 2-(2,4-dichlorophenoxy)propanoic acid namespace: chebi_ontology def: "An aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether." [] subset: 3_STAR synonym: "2-(2,4-dichlorophenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-(2,4-Dichlorophenoxy)propionic acid" RELATED [KEGG_COMPOUND] synonym: "Dichlorprop" RELATED [KEGG_COMPOUND] xref: CAS:120-36-5 {source="KEGG COMPOUND"} xref: KEGG:C11020 xref: PPDB:218 is_a: CHEBI:23697 ! dichlorobenzene is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZHCENGPTKEIGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.06400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.98505" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(Oc1ccc(Cl)cc1Cl)C(O)=O" xsd:string [Term] id: CHEBI:75373 name: (R)-dichlorprop namespace: chebi_ontology def: "The R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds." [] subset: 3_STAR synonym: "(+)-2,4-DP" RELATED [ChemIDplus] synonym: "(+)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "(+)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(+)-dichlorprop" RELATED [ChemIDplus] synonym: "(2R)-(+)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "(2R)-(+)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(2R)-2-(2,4-dichlorophenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChemIDplus] synonym: "(R)-(+)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChemIDplus] synonym: "(R)-(+)-dichlorprop" RELATED [ChEBI] synonym: "(R)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "(R)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(R)-DCPP" RELATED [ChEBI] synonym: "D-dichlorprop" RELATED [ChEBI] synonym: "dichlorprop-P" RELATED [ChEBI] xref: CAS:15165-67-0 {source="ChemIDplus"} xref: Pesticides:dichlorprop-p {source="Alan Wood's Pesticides"} xref: PMID:22961377 {source="Europe PMC"} xref: PMID:23312320 {source="Europe PMC"} xref: PMID:23509020 {source="Europe PMC"} xref: PPDB:219 xref: Reaxys:3203101 {source="Reaxys"} is_a: CHEBI:75370 ! 2-(2,4-dichlorophenoxy)propanoic acid relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:75380 ! EC 1.11.1.6 (catalase) inhibitor relationship: is_conjugate_acid_of CHEBI:75288 ! (R)-dichlorprop(1-) relationship: is_enantiomer_of CHEBI:75374 ! (S)-dichlorprop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZHCENGPTKEIGP-RXMQYKEDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.06400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.98505" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O" xsd:string [Term] id: CHEBI:75374 name: (S)-dichlorprop namespace: chebi_ontology def: "The S- (inactive) enantiomer of dichlorprop." [] subset: 3_STAR synonym: "(-)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "(-)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(-)-dichlorprop" RELATED [ChEBI] synonym: "(2S)-(-)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "(2S)-(-)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(2S)-2-(2,4-dichlorophenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2S)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(S)-(-)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(S)-(-)-dichlorprop" RELATED [ChEBI] synonym: "(S)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChemIDplus] synonym: "(S)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "(S)-DCPP" RELATED [ChEBI] xref: CAS:15165-69-2 {source="ChemIDplus"} xref: PMID:23312320 {source="Europe PMC"} xref: PMID:23509020 {source="Europe PMC"} xref: Reaxys:3203102 {source="Reaxys"} is_a: CHEBI:75370 ! 2-(2,4-dichlorophenoxy)propanoic acid relationship: is_conjugate_acid_of CHEBI:75287 ! (S)-dichlorprop(1-) relationship: is_enantiomer_of CHEBI:75373 ! (R)-dichlorprop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H8Cl2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MZHCENGPTKEIGP-YFKPBYRVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "235.06400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "233.98505" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](Oc1ccc(Cl)cc1Cl)C(O)=O" xsd:string [Term] id: CHEBI:75375 name: dichlorprop namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-dichlorprop. It is widely used as a herbicide for killing annual and broad leaf weeds. Only the R-enantiomer has herbicidal activity; the S-enantiomer is inactive." [] subset: 3_STAR synonym: "(+-)-2,4-dichlorophenoxy-alpha-propanoic acid" RELATED [ChEBI] synonym: "(+-)-2,4-dichlorophenoxy-alpha-propionic acid" RELATED [ChEBI] synonym: "(+-)-2,4-DP" RELATED [ChemIDplus] synonym: "(+-)-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChemIDplus] synonym: "(+-)-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChemIDplus] synonym: "(+-)-DCPP" RELATED [ChEBI] synonym: "2,4-dichlorophenoxy-alpha-propanoic acid" RELATED [ChEBI] synonym: "2,4-dichlorophenoxy-alpha-propionic acid" RELATED [ChemIDplus] synonym: "2,4-DP" RELATED [ChemIDplus] synonym: "2-(2,4-Dp)" RELATED [ChemIDplus] synonym: "acide 2-(2,4-dichloro-phenoxy) propionique" RELATED [ChemIDplus] synonym: "AF 302" RELATED [ChemIDplus] synonym: "alpha-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "alpha-(2,4-dichlorophenoxy)propionic acid" RELATED [ChemIDplus] synonym: "DCPP" RELATED [ChEBI] synonym: "DCPP-dichlorprop" RELATED [ChemIDplus] synonym: "rac-2-(2,4-dichlorophenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "rac-2-(2,4-dichlorophenoxy)propanoic acid" RELATED [ChEBI] synonym: "rac-2-(2,4-dichlorophenoxy)propionic acid" RELATED [ChEBI] synonym: "rac-DCPP" RELATED [ChEBI] xref: CAS:120-36-5 {source="ChemIDplus"} xref: CAS:120-36-5 {source="NIST Chemistry WebBook"} xref: KEGG:C11020 xref: Patent:GB822199 xref: Pesticides:dichlorprop {source="Alan Wood's Pesticides"} xref: PMID:12192911 {source="Europe PMC"} xref: PMID:15091593 {source="Europe PMC"} xref: PMID:21418495 {source="Europe PMC"} xref: PMID:22961377 {source="Europe PMC"} xref: PMID:23312320 {source="Europe PMC"} xref: PMID:23509020 {source="Europe PMC"} xref: PMID:8109722 {source="Europe PMC"} xref: PMID:9297580 {source="Europe PMC"} xref: Reaxys:3203103 {source="Reaxys"} xref: Wikipedia:Dichlorprop is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:75373 ! (R)-dichlorprop relationship: has_part CHEBI:75374 ! (S)-dichlorprop relationship: has_role CHEBI:26841 ! synthetic auxin relationship: has_role CHEBI:33286 ! agrochemical relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:75380 ! EC 1.11.1.6 (catalase) inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:75380 name: EC 1.11.1.6 (catalase) inhibitor namespace: chebi_ontology def: "An inhibitor of peroxidases (EC 1.11.1.*) that inhibits the action of catalase (EC 1.11.1.6)." [] subset: 3_STAR synonym: "caperase inhibitor" RELATED [ChEBI] synonym: "caperase inhibitors" RELATED [ChEBI] synonym: "CAT inhibitor" RELATED [ChEBI] synonym: "CAT inhibitors" RELATED [ChEBI] synonym: "catalase (EC 1.11.1.6) inhibitor" RELATED [ChEBI] synonym: "catalase (EC 1.11.1.6) inhibitors" RELATED [ChEBI] synonym: "catalase inhibitor" RELATED [ChEBI] synonym: "catalase inhibitors" RELATED [ChEBI] synonym: "catalase-peroxidase inhibitor" RELATED [ChEBI] synonym: "catalase-peroxidase inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.6 (catalase) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.6 inhibitor" RELATED [ChEBI] synonym: "EC 1.11.1.6 inhibitors" RELATED [ChEBI] synonym: "equilase inhibitor" RELATED [ChEBI] synonym: "equilase inhibitors" RELATED [ChEBI] synonym: "hydrogen-peroxide:hydrogen-peroxide oxidoreductase inhibitor" RELATED [ChEBI] synonym: "hydrogen-peroxide:hydrogen-peroxide oxidoreductase inhibitors" RELATED [ChEBI] synonym: "optidase inhibitor" RELATED [ChEBI] synonym: "optidase inhibitors" RELATED [ChEBI] is_a: CHEBI:75381 ! EC 1.11.1.* (peroxidases) inhibitor [Term] id: CHEBI:75381 name: EC 1.11.1.* (peroxidases) inhibitor namespace: chebi_ontology def: "An EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor that interferes with the action of any of the peroxidases (EC 1.11.1.*)." [] subset: 3_STAR synonym: "EC 1.11.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.11.1 inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.* (peroxidase) inhibitor" RELATED [ChEBI] synonym: "EC 1.11.1.* (peroxidase) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.* (peroxidases) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.1.* inhibitor" RELATED [ChEBI] synonym: "EC 1.11.1.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of peroxidases" RELATED [ChEBI] synonym: "inhibitors of peroxidases" RELATED [ChEBI] synonym: "peroxidases inhibitors" RELATED [ChEBI] xref: Wikipedia:Peroxidases is_a: CHEBI:76738 ! EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor [Term] id: CHEBI:7554 name: nicosulfuron namespace: chebi_ontology def: "A N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen." [] subset: 3_STAR synonym: "2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N,N-dimethylpyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:111991-09-4 {source="KEGG COMPOUND"} xref: CAS:111991-09-4 {source="ChemIDplus"} xref: KEGG:C10949 xref: Pesticides:nicosulfuron {source="Alan Wood's Pesticides"} xref: PMID:25165819 {source="Europe PMC"} xref: PMID:25272750 {source="Europe PMC"} xref: PMID:25338136 {source="Europe PMC"} xref: PPDB:484 xref: Reaxys:7233432 {source="Reaxys"} is_a: CHEBI:26421 ! pyridines is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:76983 ! N-sulfonylurea 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 "C15H18N6O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RTCOGUMHFFWOJV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "410.40500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "410.10085" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1" xsd:string [Term] id: CHEBI:75596 name: EC 5.* (isomerase) inhibitor namespace: chebi_ontology def: "An enzyme inhibitor that inhibits the action of an isomerase (EC 5.*.*.*)." [] subset: 3_STAR synonym: "EC 5.* (isomerase) inhibitors" RELATED [ChEBI] synonym: "EC 5.* inhibitor" RELATED [ChEBI] synonym: "EC 5.* inhibitors" RELATED [ChEBI] synonym: "EC 5.*.*.* inhibitor" RELATED [ChEBI] synonym: "EC 5.*.*.* inhibitors" RELATED [ChEBI] synonym: "isomerase (EC 5.*) inhibitor" RELATED [ChEBI] synonym: "isomerase (EC 5.*) inhibitors" RELATED [ChEBI] synonym: "isomerase inhibitor" RELATED [ChEBI] synonym: "isomerase inhibitors" RELATED [ChEBI] is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:75600 name: EC 6.3.* (C-N bond-forming ligase) inhibitor namespace: chebi_ontology def: "A ligase inhibitor that interferes with the action of a C-N bond-forming ligase (EC 6.3.*.*)." [] subset: 3_STAR synonym: "C--N bond-forming ligase inhibitor" RELATED [ChEBI] synonym: "C--N bond-forming ligase inhibitors" RELATED [ChEBI] synonym: "C-N bond-forming ligase (EC 6.3.*) inhibitor" RELATED [ChEBI] synonym: "C-N bond-forming ligase (EC 6.3.*) inhibitors" RELATED [ChEBI] synonym: "C-N bond-forming ligase inhibitor" RELATED [ChEBI] synonym: "C-N bond-forming ligase inhibitors" RELATED [ChEBI] synonym: "EC 6.3.* (C-N bond-forming ligase) inhibitorS" RELATED [ChEBI] synonym: "EC 6.3.* inhibitor" RELATED [ChEBI] synonym: "EC 6.3.* inhibitors" RELATED [ChEBI] synonym: "EC 6.3.*.* inhibitor" RELATED [ChEBI] synonym: "EC 6.3.*.* inhibitors" RELATED [ChEBI] is_a: CHEBI:75603 ! EC 6.* (ligase) inhibitor [Term] id: CHEBI:75603 name: EC 6.* (ligase) inhibitor namespace: chebi_ontology def: "Any enzyme inhibitor that interferes with the action of a ligase (EC 6.*.*.*). Ligases are enzymes that catalyse the joining of two molecules with concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate." [] subset: 3_STAR synonym: "EC 6.* (ligase) inhibitors" RELATED [ChEBI] synonym: "EC 6.* inhibitor" RELATED [ChEBI] synonym: "EC 6.* inhibitors" RELATED [ChEBI] synonym: "EC 6.*.*.* inhibitor" RELATED [ChEBI] synonym: "EC 6.*.*.* inhibitors" RELATED [ChEBI] synonym: "ligase inhibitor" RELATED [ChEBI] synonym: "ligase inhibitors" RELATED [ChEBI] xref: Wikipedia:Ligase is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:75604 name: EC 6.4.* (C-C bond-forming ligase) inhibitor namespace: chebi_ontology def: "A ligase inhibitor that interferes with the action of a C-C bond-forming ligase (EC 6.4.*.*)." [] subset: 3_STAR synonym: "C--C bond-forming ligase inhibitor" RELATED [ChEBI] synonym: "C--C bond-forming ligase inhibitors" RELATED [ChEBI] synonym: "C-C bond-forming ligase (EC 6.4.*) inhibitor" RELATED [ChEBI] synonym: "C-C bond-forming ligase (EC 6.4.*) inhibitorS" RELATED [ChEBI] synonym: "C-C bond-forming ligase inhibitor" RELATED [ChEBI] synonym: "C-C bond-forming ligase inhibitors" RELATED [ChEBI] synonym: "EC 6.4.* (C-C bond-forming ligase) inhibitorS" RELATED [ChEBI] synonym: "EC 6.4.* inhibitor" RELATED [ChEBI] synonym: "EC 6.4.* inhibitors" RELATED [ChEBI] synonym: "EC 6.4.*.* inhibitor" RELATED [ChEBI] synonym: "EC 6.4.*.* inhibitors" RELATED [ChEBI] is_a: CHEBI:75603 ! EC 6.* (ligase) inhibitor [Term] id: CHEBI:7565 name: nifedipine namespace: chebi_ontology subset: 3_STAR synonym: "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester" RELATED [ChemIDplus] synonym: "Adalat" RELATED BRAND_NAME [DrugBank] synonym: "Adapine" RELATED BRAND_NAME [DrugBank] synonym: "Coracten" RELATED BRAND_NAME [DrugBank] synonym: "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "Nifecard" RELATED BRAND_NAME [DrugBank] synonym: "Nifecor" RELATED BRAND_NAME [DrugBank] synonym: "Nifedipine" EXACT [KEGG_COMPOUND] synonym: "nifedipine" RELATED INN [ChemIDplus] synonym: "nifedipino" RELATED INN [ChemIDplus] synonym: "nifedipinum" RELATED INN [ChemIDplus] synonym: "Nifedipres" RELATED BRAND_NAME [DrugBank] synonym: "Procardia" RELATED BRAND_NAME [DrugBank] xref: Beilstein:497773 {source="Beilstein"} xref: CAS:21829-25-4 {source="ChemIDplus"} xref: CAS:21829-25-4 {source="NIST Chemistry WebBook"} xref: CAS:21829-25-4 {source="KEGG COMPOUND"} xref: Drug_Central:1922 {source="DrugCentral"} xref: DrugBank:DB01115 xref: KEGG:C07266 xref: KEGG:D00437 xref: LINCS:LSM-4176 xref: Wikipedia:Nifedipine is_a: CHEBI:25248 ! methyl ester is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:50075 ! dihydropyridine relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38215 ! calcium channel blocker relationship: has_role CHEBI:66993 ! tocolytic agent relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H18N2O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HYIMSNHJOBLJNT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "346.33460" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "346.11649" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC" xsd:string [Term] id: CHEBI:75701 name: sarin namespace: chebi_ontology alt_id: CHEBI:9030 def: "A racemate composed of equal amounts of (R)- and (S)-sarin. A potent and irreversible inhibitor of acetylcholinesterase that is toxic to the nervous system and is employed as a chemical warfare agent." [] subset: 3_STAR synonym: "(+-)-isopropyl methylphosphonofluoridate" RELATED [ChEBI] synonym: "(+-)-sarin" RELATED [ChEBI] synonym: "(RS)-isopropyl methylphosphonofluoridate" RELATED [ChEBI] synonym: "(RS)-sarin" RELATED [ChEBI] synonym: "Isopropoxymethylphosphoryl fluoride" RELATED [ChemIDplus] synonym: "Isopropyl methanefluorophosphonate" RELATED [ChemIDplus] synonym: "Isopropyl methylfluorophosphate" RELATED [ChemIDplus] synonym: "Methlyfluorophosphonic acid isopropyl ester" RELATED [ChemIDplus] synonym: "Methylphosphonofluoridic acid isopropyl ester" RELATED [ChemIDplus] synonym: "o-Isopropyl methylphosphonofluoridate" RELATED [ChemIDplus] synonym: "rac-isopropyl methylphosphonofluoridate" RELATED [IUPAC] synonym: "rac-propan-2-yl methylphosphonofluoridate" EXACT IUPAC_NAME [IUPAC] synonym: "racemic sarin" RELATED [ChEBI] xref: CAS:107-44-8 {source="KEGG COMPOUND"} xref: CAS:107-44-8 {source="ChemIDplus"} xref: KEGG:C11764 xref: Patent:US4108950 xref: Patent:US4292308 xref: Patent:WO2005051297 xref: PMID:23052190 {source="Europe PMC"} xref: PMID:23054072 {source="Europe PMC"} xref: PMID:23159884 {source="Europe PMC"} xref: PMID:23200942 {source="Europe PMC"} xref: PMID:23205740 {source="Europe PMC"} xref: PMID:23263315 {source="Europe PMC"} xref: PMID:23692952 {source="Europe PMC"} xref: PMID:23963476 {source="Europe PMC"} xref: PMID:23999806 {source="Europe PMC"} xref: Reaxys:1750114 {source="Reaxys"} xref: Wikipedia:Sarin is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:75871 ! (S)-sarin relationship: has_part CHEBI:75872 ! (R)-sarin relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:50910 ! neurotoxin [Term] id: CHEBI:75703 name: (R)-mecoprop namespace: chebi_ontology def: "The (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop." [] subset: 3_STAR synonym: "(+)-Mcpp" RELATED [ChemIDplus] synonym: "(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R)-2-(4-chloro-2-methylphenoxy)propionic acid" RELATED [ChEBI] synonym: "(R)-2-(4-chloro-2-methylphenoxy)propanoic acid" RELATED [ChEBI] synonym: "(R)-2-(4-chloro-o-tolyloxy)propionic acid" RELATED [KEGG_COMPOUND] synonym: "(R)-MCPP" RELATED [ChEBI] synonym: "2M-4XP" RELATED [ChemIDplus] synonym: "d-Mecoprop" RELATED [ChemIDplus] synonym: "Mecoprop-P" RELATED [KEGG_COMPOUND] xref: AGR:IND44300259 {source="Europe PMC"} xref: CAS:16484-77-8 {source="KEGG COMPOUND"} xref: CAS:16484-77-8 {source="ChemIDplus"} xref: KEGG:C18608 xref: Patent:CA2703613 xref: Patent:WO2009053063 xref: Patent:WO2010017929 xref: Pesticides:mecoprop-p {source="Alan Wood's Pesticides"} xref: PMID:22959720 {source="Europe PMC"} xref: PMID:23361178 {source="Europe PMC"} xref: PPDB:431 xref: Reaxys:1960621 {source="Reaxys"} xref: Wikipedia:Mecoprop is_a: CHEBI:75704 ! 2-(4-chloro-2-methylphenoxy)propanoic acid relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: is_conjugate_acid_of CHEBI:75284 ! (R)-2-(4-chloro-2-methylphenoxy)propanoate relationship: is_enantiomer_of CHEBI:75712 ! (S)-mecoprop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNTGYJSOUMFZEP-SSDOTTSWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.64600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.03967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O" xsd:string [Term] id: CHEBI:75704 name: 2-(4-chloro-2-methylphenoxy)propanoic acid namespace: chebi_ontology def: "A monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group." [] subset: 3_STAR synonym: "2-(4-chloro-2-methylphenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-(4-chloro-2-methylphenoxy)propionic acid" RELATED [ChEBI] synonym: "2-(4-Chloro-2-tolyloxy)propionic acid" RELATED [ChemIDplus] synonym: "2-(p-Chloro-o-tolyloxy)propionic acid" RELATED [ChemIDplus] synonym: "4-Chloro-2-methylphenoxy-alpha-propionic acid" RELATED [ChemIDplus] synonym: "Mecoprop" RELATED [KEGG_COMPOUND] synonym: "O-(4-chloro-2-methylphenyl)lactic acid" RELATED [ChEBI] xref: CAS:93-65-2 {source="KEGG COMPOUND"} xref: CAS:93-65-2 {source="ChemIDplus"} xref: KEGG:C18742 xref: Reaxys:2212752 {source="Reaxys"} xref: Wikipedia:Mecoprop is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:28358 ! rac-lactic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNTGYJSOUMFZEP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.64600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.03967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(Oc1ccc(Cl)cc1C)C(O)=O" xsd:string [Term] id: CHEBI:75711 name: mecoprop namespace: chebi_ontology def: "A racemate comprising equimolar amounts of (R)- and (S)-mecoprop." [] subset: 3_STAR synonym: "(+-)-mecoprop" RELATED [ChEBI] synonym: "(RS)-mecoprop" RELATED [ChEBI] synonym: "2-(4-Chloro-2-tolyloxy)propionic acid" RELATED [ChemIDplus] synonym: "2-(p-Chloro-o-tolyloxy)propionic acid" RELATED [ChemIDplus] synonym: "4-Chloro-2-methylphenoxy-alpha-propionic acid" RELATED [ChemIDplus] synonym: "O-(4-chloro-2-methylphenyl)lactic acid" RELATED [ChEBI] synonym: "rac-2-(4-chloro-2-methylphenoxy)propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "racemic mecoprop" RELATED [ChEBI] xref: CAS:93-65-2 {source="NIST Chemistry WebBook"} xref: CAS:93-65-2 {source="ChemIDplus"} xref: KEGG:C18742 xref: Pesticides:mecoprop {source="Alan Wood's Pesticides"} xref: PMID:19962221 {source="Europe PMC"} xref: PMID:21972828 {source="Europe PMC"} xref: PMID:23312320 {source="Europe PMC"} xref: PMID:23361178 {source="Europe PMC"} xref: PMID:23422308 {source="Europe PMC"} xref: PPDB:430 xref: Reaxys:2212752 {source="Reaxys"} xref: Wikipedia:Mecoprop is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:75703 ! (R)-mecoprop relationship: has_part CHEBI:75712 ! (S)-mecoprop relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:60575 ! phenoxy herbicide relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.646" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.03967" xsd:string [Term] id: CHEBI:75712 name: (S)-mecoprop namespace: chebi_ontology def: "The (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop." [] subset: 3_STAR synonym: "(S)-MCPP" RELATED [ChEBI] xref: Reaxys:3201761 {source="Reaxys"} is_a: CHEBI:75704 ! 2-(4-chloro-2-methylphenoxy)propanoic acid relationship: is_conjugate_acid_of CHEBI:75285 ! (S)-2-(4-chloro-2-methylphenoxy)propanoate relationship: is_enantiomer_of CHEBI:75703 ! (R)-mecoprop property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H11ClO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WNTGYJSOUMFZEP-ZETCQYMHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "214.64600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "214.03967" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H](Oc1ccc(Cl)cc1C)C(O)=O" xsd:string [Term] id: CHEBI:75722 name: 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol namespace: chebi_ontology def: "A tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively." [] subset: 3_STAR synonym: "2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol" EXACT IUPAC_NAME [IUPAC] xref: CAS:2914-77-4 {source="ChemIDplus"} is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:50996 ! tertiary amino compound relationship: has_functional_parent CHEBI:18099 ! cyclohexanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H25NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVYLLZQTGLZFBW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.37520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.18853" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(c1)C1(O)CCCCC1CN(C)C" xsd:string [Term] id: CHEBI:75725 name: (R,R)-tramadol namespace: chebi_ontology def: "A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer." [] subset: 3_STAR synonym: "(+)-tramadol" RELATED [ChEBI] synonym: "(+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol" RELATED [ChemIDplus] synonym: "(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol" EXACT IUPAC_NAME [IUPAC] xref: CAS:123154-38-1 {source="ChemIDplus"} xref: CAS:27203-92-5 {source="KEGG COMPOUND"} xref: KEGG:C07153 xref: KEGG:D08623 xref: LINCS:LSM-5221 xref: Reaxys:9590387 {source="Reaxys"} xref: VSDB:3008 xref: Wikipedia:Tramadol is_a: CHEBI:75722 ! 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:64054 ! delta-opioid receptor agonist relationship: has_role CHEBI:70774 ! capsaicin receptor antagonist relationship: is_conjugate_base_of CHEBI:75737 ! (R,R)-tramadol(1+) relationship: is_enantiomer_of CHEBI:75731 ! (S,S)-tramadol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H25NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVYLLZQTGLZFBW-ZBFHGGJFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.37520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.18853" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C" xsd:string [Term] id: CHEBI:75731 name: (S,S)-tramadol namespace: chebi_ontology def: "A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer." [] subset: 3_STAR synonym: "(-)-tramadol" RELATED [ChEBI] synonym: "(-)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol" RELATED [ChemIDplus] synonym: "(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol" EXACT IUPAC_NAME [IUPAC] xref: CAS:123134-25-8 {source="ChemIDplus"} xref: LINCS:LSM-3125 xref: Reaxys:6635050 {source="Reaxys"} xref: Wikipedia:Tramadol is_a: CHEBI:75722 ! 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol relationship: has_role CHEBI:35482 ! opioid analgesic relationship: has_role CHEBI:35640 ! adrenergic uptake inhibitor relationship: has_role CHEBI:48279 ! serotonergic antagonist relationship: has_role CHEBI:48876 ! muscarinic antagonist relationship: has_role CHEBI:48878 ! nicotinic antagonist relationship: has_role CHEBI:50949 ! serotonin uptake inhibitor relationship: has_role CHEBI:51177 ! antitussive relationship: has_role CHEBI:55322 ! mu-opioid receptor agonist relationship: has_role CHEBI:59282 ! kappa-opioid receptor agonist relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:64054 ! delta-opioid receptor agonist relationship: has_role CHEBI:70774 ! capsaicin receptor antagonist relationship: is_conjugate_base_of CHEBI:75738 ! (S,S)-tramadol(1+) relationship: is_enantiomer_of CHEBI:75725 ! (R,R)-tramadol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H25NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVYLLZQTGLZFBW-GOEBONIOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "263.37520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "263.18853" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C" xsd:string [Term] id: CHEBI:75736 name: tramadol(1+) namespace: chebi_ontology def: "A racemate consisting of equal amounts of (R,R)- and (S,S)-tramadol(1+)." [] subset: 3_STAR synonym: "(+-)-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium" RELATED [ChEBI] synonym: "(+-)-tramadol(1+)" RELATED [ChEBI] synonym: "rac-[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:75737 ! (R,R)-tramadol(1+) relationship: has_part CHEBI:75738 ! (S,S)-tramadol(1+) relationship: is_conjugate_acid_of CHEBI:9648 ! tramadol [Term] id: CHEBI:75737 name: (R,R)-tramadol(1+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol." [] subset: 3_STAR synonym: "(+)-tramadol(1+)" RELATED [ChEBI] synonym: "[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:75725 ! (R,R)-tramadol relationship: is_enantiomer_of CHEBI:75738 ! (S,S)-tramadol(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H26NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVYLLZQTGLZFBW-ZBFHGGJFSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.38310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.19581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C" xsd:string [Term] id: CHEBI:75738 name: (S,S)-tramadol(1+) namespace: chebi_ontology def: "An organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol." [] subset: 3_STAR synonym: "(-)-tramadol(1+)" RELATED [ChEBI] synonym: "[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:75731 ! (S,S)-tramadol relationship: is_enantiomer_of CHEBI:75737 ! (R,R)-tramadol(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H26NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TVYLLZQTGLZFBW-GOEBONIOSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "264.38310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "264.19581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C" xsd:string [Term] id: CHEBI:75763 name: eukaryotic metabolite namespace: chebi_ontology def: "Any metabolite produced during a metabolic reaction in eukaryotes, the taxon that include members of the fungi, plantae and animalia kingdoms." [] subset: 3_STAR synonym: "eukaryotic metabolites" RELATED [ChEBI] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:75767 name: animal metabolite namespace: chebi_ontology alt_id: CHEBI:77721 alt_id: CHEBI:77743 def: "Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals." [] subset: 3_STAR synonym: "animal metabolites" RELATED [ChEBI] is_a: CHEBI:75763 ! eukaryotic metabolite [Term] id: CHEBI:75768 name: mammalian metabolite namespace: chebi_ontology alt_id: CHEBI:77464 alt_id: CHEBI:77744 def: "Any animal metabolite produced during a metabolic reaction in mammals." [] subset: 3_STAR synonym: "mammalian metabolites" RELATED [ChEBI] is_a: CHEBI:75767 ! animal metabolite [Term] id: CHEBI:75769 name: B vitamin namespace: chebi_ontology def: "Any member of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such)." [] subset: 3_STAR synonym: "B vitamins" RELATED [ChEBI] synonym: "B-group vitamin" RELATED [ChEBI] synonym: "B-group vitamins" RELATED [ChEBI] synonym: "vitamin B" RELATED [ChEBI] xref: MetaCyc:B-vitamins xref: PMID:22743781 {source="Europe PMC"} xref: PMID:23093174 {source="Europe PMC"} xref: PMID:23238962 {source="Europe PMC"} xref: PMID:23449527 {source="Europe PMC"} xref: PMID:23462586 {source="Europe PMC"} xref: PMID:23690582 {source="Europe PMC"} xref: Wikipedia:B_vitamin is_a: CDNO:0000014 ! vitamin (molecular entity) is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_role CHEBI:27314 ! water-soluble vitamin (role) relationship: has_role CHEBI:50733 ! nutraceutical 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:75771 name: mouse metabolite namespace: chebi_ontology def: "Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus)." [] subset: 3_STAR synonym: "mouse metabolites" RELATED [ChEBI] synonym: "Mus musculus metabolite" RELATED [ChEBI] synonym: "Mus musculus metabolites" RELATED [ChEBI] is_a: CHEBI:75768 ! mammalian metabolite [Term] id: CHEBI:75772 name: Saccharomyces cerevisiae metabolite namespace: chebi_ontology alt_id: CHEBI:76949 alt_id: CHEBI:76951 def: "Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae)." [] subset: 3_STAR synonym: "baker's yeast metabolite" RELATED [ChEBI] synonym: "baker's yeast metabolites" RELATED [ChEBI] synonym: "baker's yeast secondary metabolite" RELATED [ChEBI] synonym: "baker's yeast secondary metabolites" RELATED [ChEBI] synonym: "S. cerevisiae metabolite" RELATED [ChEBI] synonym: "S. cerevisiae metabolites" RELATED [ChEBI] synonym: "S. cerevisiae secondary metabolite" RELATED [ChEBI] synonym: "S. cerevisiae secondary metabolites" RELATED [ChEBI] synonym: "Saccharomyces cerevisiae metabolites" RELATED [ChEBI] synonym: "Saccharomyces cerevisiae secondary metabolites" RELATED [ChEBI] is_a: CHEBI:76946 ! fungal metabolite [Term] id: CHEBI:75782 name: vitamin B complex namespace: chebi_ontology def: "A mixture containing all eight of the B vitamins (B1, B2, B3, B5, B6, B7, B9, and B12). It is used as a dietary supplement and as a component of growth media for microorganisms." [] subset: 3_STAR synonym: "vitamin B mixture" RELATED [ChEBI] xref: Wikipedia:B_vitamin is_a: CHEBI:60004 ! mixture is_a: CHEBI:75769 ! B vitamin relationship: has_part CHEBI:15940 ! nicotinic acid relationship: has_part CHEBI:15956 ! biotin relationship: has_part CHEBI:17015 ! riboflavin relationship: has_part CHEBI:26948 ! vitamin B1 relationship: has_part CHEBI:27306 ! vitamin B6 relationship: has_part CHEBI:27470 ! folic acid relationship: has_part CHEBI:30411 ! cobalamin relationship: has_part CHEBI:46905 ! (R)-pantothenic acid [Term] id: CHEBI:75787 name: prokaryotic metabolite namespace: chebi_ontology def: "Any metabolite produced during a metabolic reaction in prokaryotes, the taxon that include members of domains such as the bacteria and archaea." [] subset: 3_STAR synonym: "prokaryotic metabolites" RELATED [ChEBI] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:75832 name: iron(2+) sulfate (anhydrous) namespace: chebi_ontology def: "A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57degreeC and the monohydrate at 65degreeC." [] subset: 3_STAR synonym: "Fe(II)SO4" RELATED [] synonym: "ferrous sulfate" EXACT [] synonym: "ferrous sulfate" RELATED [] synonym: "ferrous sulfate (anh.)" RELATED [] synonym: "ferrous sulfate (anhydrous)" RELATED [] synonym: "ferrous sulfate anhydrous" RELATED [] synonym: "FeSO4" RELATED [] synonym: "iron sulfate (1:1)" RELATED [] synonym: "iron(2+) sulfate" EXACT [] synonym: "iron(2+) sulfate (anh.)" RELATED [] synonym: "iron(II) sulfate" RELATED [] synonym: "iron(II) sulfate (1:1)" RELATED [] xref: CAS:7720-78-7 xref: MetaCyc:CPD0-2386 xref: PPDB:1399 xref: Reaxys:4933679 xref: Wikipedia:Iron(II)_sulfate is_a: CHEBI:190420 ! inorganic iron salt is_a: CHEBI:24840 ! inorganic sulfate salt property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "FeO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BAUYGSIQEAFULO-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "151.90800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.88667" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Fe++].[O-]S([O-])(=O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/cdno.owl [Term] id: CHEBI:7587 name: nitroalkane namespace: chebi_ontology def: "A nitrohydrocarbon that is an alkane in which one of the hydrogens has been replaced by a nitro group." [] subset: 3_STAR synonym: "Nitroalkan" RELATED [ChEBI] synonym: "Nitroalkane" EXACT [KEGG_COMPOUND] synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC] synonym: "Nitroparaffin" RELATED [ChEBI] xref: KEGG:C06058 xref: MetaCyc:Nitroalkanes is_a: CHEBI:51129 ! nitrohydrocarbon property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "46.006" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "45.99290" xsd:string [Term] id: CHEBI:75871 name: (S)-sarin namespace: chebi_ontology def: "The (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent." [] subset: 3_STAR synonym: "(-)-sarin" RELATED [ChEBI] synonym: "(S)-(-)-sarin" RELATED [ChEBI] synonym: "isopropyl (S)-methylphosphonofluoridate" EXACT IUPAC_NAME [IUPAC] synonym: "sarin" RELATED [ChEBI] xref: CAS:6171-94-4 {source="ChemIDplus"} xref: Reaxys:2409983 {source="Reaxys"} xref: Wikipedia:Sarin is_a: CHEBI:75873 ! isopropyl methylphosphonofluoridate relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:50910 ! neurotoxin relationship: is_enantiomer_of CHEBI:75872 ! (R)-sarin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10FO2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYAHQFWOVKZOOW-QMMMGPOBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.04024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)O[P@@](C)(F)=O" xsd:string [Term] id: CHEBI:75872 name: (R)-sarin namespace: chebi_ontology def: "The (S)-enantiomer of sarin; the less active enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent." [] subset: 3_STAR synonym: "(+)-sarin" RELATED [ChEBI] synonym: "(R)-(+)-sarin" RELATED [ChEBI] synonym: "isopropyl (R)-methylphosphonofluoridate" EXACT IUPAC_NAME [IUPAC] xref: CAS:6171-93-3 {source="ChemIDplus"} xref: Reaxys:6711462 {source="Reaxys"} xref: Wikipedia:Sarin is_a: CHEBI:75873 ! isopropyl methylphosphonofluoridate relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:50910 ! neurotoxin relationship: is_enantiomer_of CHEBI:75871 ! (S)-sarin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10FO2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYAHQFWOVKZOOW-MRVPVSSYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.04024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)O[P@](C)(F)=O" xsd:string [Term] id: CHEBI:75873 name: isopropyl methylphosphonofluoridate namespace: chebi_ontology def: "A phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid." [] subset: 3_STAR synonym: "propan-2-yl methylphosphonofluoridate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24062 ! fluorine molecular entity is_a: CHEBI:26043 ! phosphinic ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4H10FO2P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYAHQFWOVKZOOW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "140.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "140.04024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)OP(C)(F)=O" xsd:string [Term] id: CHEBI:75874 name: para-terphenyl namespace: chebi_ontology def: "A ring assembly based on a 1,4-diphenylbenzene skeleton and its substituted derivatives thereof." [] subset: 3_STAR synonym: "p-terphenyl" RELATED [ChEBI] synonym: "p-terphenyls" RELATED [ChEBI] synonym: "para-terphenyls" RELATED [ChEBI] xref: Wikipedia:Terphenyl is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36820 ! ring assembly [Term] id: CHEBI:75884 name: N-acylindole namespace: chebi_ontology def: "A carboxamide resulting from the formal condensation of a carboxylic acid with the nitrogen of an indole." [] subset: 3_STAR synonym: "1-acylindole" RELATED [ChEBI] synonym: "1-acylindoles" RELATED [ChEBI] synonym: "1-carboacylindole" RELATED [ChEBI] synonym: "1-carboacylindoles" RELATED [ChEBI] synonym: "N-acylindoles" RELATED [ChEBI] synonym: "N-carboacylindole" RELATED [ChEBI] synonym: "N-carboacylindoles" RELATED [ChEBI] is_a: CHEBI:24828 ! indoles is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:75885 name: 2-pyranones namespace: chebi_ontology def: "A pyranone based on the structure of 2H-pyran-2-one and its substituted derivatives." [] subset: 3_STAR synonym: "2-oxo-2H-pyrans" RELATED [ChEBI] synonym: "2-pyrones" RELATED [ChEBI] synonym: "2H-pyran-2-ones" RELATED [ChEBI] synonym: "alpha-pyrones" RELATED [ChEBI] synonym: "pyran-2-ones" RELATED [ChEBI] is_a: CHEBI:18946 ! delta-lactone is_a: CHEBI:37963 ! pyranone [Term] id: CHEBI:7590 name: nitrofen namespace: chebi_ontology subset: 2_STAR synonym: "Nitrofen" EXACT [KEGG_COMPOUND] xref: CAS:1836-75-5 {source="KEGG COMPOUND"} xref: HMDB:HMDB0041951 xref: KEGG:C11065 xref: PPDB:1422 is_a: CHEBI:50860 ! organic molecular entity relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:73192 ! EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H7Cl2NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XITQUSLLOSKDTB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "284.095" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "282.98030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=1(C(=CC(Cl)=CC1)Cl)OC=2C=CC(=CC2)[N+]([O-])=O" xsd:string [Term] id: CHEBI:75955 name: copper(II) oxide namespace: chebi_ontology def: "A metal oxide that has the formula CuO. It has an ionic structure." [] subset: 3_STAR synonym: "copper oxide" RELATED [ChEBI] synonym: "Cu(II) oxide" RELATED [ChEBI] synonym: "cupric oxide" RELATED [ChEBI] xref: CAS:1344-70-3 {source="ChemIDplus"} xref: Reaxys:8128137 {source="Reaxys"} xref: Wikipedia:Copper(II)_oxide is_a: CHEBI:134069 ! copper oxide relationship: has_part CHEBI:29036 ! copper(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CuO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu.O/q+2;-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KKCXRELNMOYFLS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "79.54500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.92451" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O--].[Cu++]" xsd:string [Term] id: CHEBI:7596 name: nitroprusside namespace: chebi_ontology subset: 3_STAR synonym: "[Fe(CN)5(NO)](2-)" RELATED [IUPAC] synonym: "Nitroferricyanide" RELATED [ChemIDplus] synonym: "Nitroprusside" EXACT [KEGG_COMPOUND] synonym: "pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC] xref: CAS:15078-28-1 {source="KEGG COMPOUND"} xref: CAS:15078-28-1 {source="ChemIDplus"} xref: DrugBank:DB00325 xref: KEGG:C07269 xref: MolBase:329 is_a: CHEBI:33892 ! iron coordination entity property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5FeN6O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ASPOIVQEUUCDQT-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.93834" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "215.94939" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" xsd:string [Term] id: CHEBI:76042 name: aromatic amino-acid zwitterion namespace: chebi_ontology def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any aromatic amino-acid." [] subset: 3_STAR synonym: "an aromatic amino-acid" RELATED [UniProt] synonym: "aromatic amino-acid zwitterions" RELATED [ChEBI] xref: MetaCyc:Aromatic-Amino-Acids {source="SUBMITTER"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:33856 ! aromatic amino acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C([*])C([O-])=O" xsd:string [Term] id: CHEBI:76206 name: xenobiotic metabolite namespace: chebi_ontology def: "Any metabolite produced by metabolism of a xenobiotic compound." [] subset: 3_STAR synonym: "xenobiotic metabolites" RELATED [ChEBI] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:76212 name: triphenylmethane namespace: chebi_ontology def: "A triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes." [] subset: 3_STAR synonym: "1,1',1''-methanetriyltribenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1',1''-methylidynetrisbenzene" RELATED [ChEBI] synonym: "1,1,1-triphenylmethane" RELATED [ChEBI] synonym: "Tritane" RELATED [ChemIDplus] xref: CAS:519-73-3 {source="ChemIDplus"} xref: PMID:22573270 {source="Europe PMC"} xref: PMID:23008002 {source="Europe PMC"} xref: PMID:23053116 {source="Europe PMC"} xref: PMID:23341885 {source="Europe PMC"} xref: PMID:23865508 {source="Europe PMC"} xref: PMID:24136473 {source="Europe PMC"} xref: Reaxys:1909753 {source="Reaxys"} xref: Wikipedia:Triphenylmethane is_a: CHEBI:76214 ! triarylmethane 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 "C19H16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AAAQKTZKLRYKHR-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.33030" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.12520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccc(cc1)C(c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:76214 name: triarylmethane namespace: chebi_ontology def: "Any benzenoid aromatic compound containing three aryl groups connected by a single C atom." [] subset: 3_STAR synonym: "triarylmethanes" RELATED [ChEBI] xref: PMID:21229534 {source="Europe PMC"} xref: PMID:21243678 {source="Europe PMC"} xref: PMID:21530486 {source="Europe PMC"} xref: PMID:21808740 {source="Europe PMC"} xref: PMID:22685432 {source="Europe PMC"} xref: PMID:22740234 {source="Europe PMC"} xref: PMID:22816972 {source="Europe PMC"} xref: PMID:23425080 {source="Europe PMC"} xref: PMID:23494746 {source="Europe PMC"} xref: PMID:23534368 {source="Europe PMC"} xref: PMID:23604969 {source="Europe PMC"} xref: PMID:23610042 {source="Europe PMC"} is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:76224 name: aromatic ketone namespace: chebi_ontology def: "A ketone in which the carbonyl group is attached to an aromatic ring." [] subset: 3_STAR synonym: "aromatic ketones" RELATED [ChEBI] synonym: "aryl ketone" RELATED [ChEBI] synonym: "aryl ketones" RELATED [ChEBI] is_a: CHEBI:17087 ! ketone [Term] id: CHEBI:76261 name: 1-nitropropane namespace: chebi_ontology def: "A nitroalkane that is propane substituted at C-1 by a nitro group." [] subset: 3_STAR synonym: "1-nitropropane" EXACT IUPAC_NAME [IUPAC] synonym: "3-nitropropane" RELATED [ChEBI] synonym: "nitropropane" RELATED [ChEBI] xref: PMID:1376230 {source="Europe PMC"} xref: PMID:1719412 {source="Europe PMC"} xref: PMID:22168236 {source="Europe PMC"} xref: PMID:22360187 {source="Europe PMC"} xref: PMID:2398819 {source="Europe PMC"} xref: PMID:2591022 {source="Europe PMC"} xref: PMID:2610944 {source="Europe PMC"} xref: PMID:7106031 {source="Europe PMC"} xref: Reaxys:506236 {source="Reaxys"} is_a: CHEBI:133972 ! primary nitroalkane relationship: has_parent_hydride CHEBI:32879 ! propane 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/c1-2-3-4(5)6/h2-3H2,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JSZOAYXJRCEYSX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "89.09320" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "89.04768" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC[N+]([O-])=O" xsd:string [Term] id: CHEBI:76287 name: pentachloroethane namespace: chebi_ontology def: "A member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162degreeC) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities." [] subset: 3_STAR synonym: "1,1,1,2,2-pentachloro-ethane" RELATED [KEGG_COMPOUND] synonym: "1,1,1,2,2-pentachloroethane" EXACT IUPAC_NAME [IUPAC] synonym: "CCl3CHCl2" RELATED [ChEBI] synonym: "CHCl2CCl3" RELATED [NIST_Chemistry_WebBook] synonym: "Cl3CCHCl2" RELATED [ChEBI] synonym: "EINECS 200-925-1" RELATED [ChemIDplus] synonym: "ethane pentachloride" RELATED [NIST_Chemistry_WebBook] synonym: "pentalin" RELATED [ChemIDplus] xref: CAS:76-01-7 {source="ChemIDplus"} xref: CAS:76-01-7 {source="NIST Chemistry WebBook"} xref: CAS:76-01-7 {source="KEGG COMPOUND"} xref: KEGG:C19496 xref: MetaCyc:PENTACHLOROETHANE xref: PMID:10476437 {source="Europe PMC"} xref: PMID:12778204 {source="Europe PMC"} xref: PMID:2576814 {source="Europe PMC"} xref: PMID:2916082 {source="Europe PMC"} xref: PMID:3473034 {source="Europe PMC"} xref: PMID:5171121 {source="Europe PMC"} xref: PMID:8637849 {source="Europe PMC"} xref: Reaxys:1736845 {source="Reaxys"} is_a: CHEBI:36016 ! chloroethanes relationship: has_role CHEBI:48355 ! non-polar solvent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HCl5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BNIXVQGCZULYKV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "202.29400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "199.85209" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ClC(Cl)C(Cl)(Cl)Cl" xsd:string [Term] id: CHEBI:76307 name: omega-hydroxy fatty acid anion namespace: chebi_ontology def: "A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy fatty acid; major species at pH 7.3." [] subset: 3_STAR synonym: "an omega-hydroxy fatty acid" RELATED [UniProt] is_a: CHEBI:59835 ! hydroxy fatty acid anion relationship: is_conjugate_base_of CHEBI:10615 ! omega-hydroxy fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" 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 "OC*C([O-])=O" xsd:string [Term] id: CHEBI:76324 name: N-nitrosopiperidine namespace: chebi_ontology def: "A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite." [] subset: 3_STAR synonym: "1-nitrosopiperidine" EXACT IUPAC_NAME [IUPAC] synonym: "N-nitrosohexahydropyridine" RELATED [NIST_Chemistry_WebBook] synonym: "NO-Pip" RELATED [ChemIDplus] xref: CAS:100-75-4 {source="KEGG COMPOUND"} xref: CAS:100-75-4 {source="NIST Chemistry WebBook"} xref: CAS:100-75-4 {source="ChemIDplus"} xref: KEGG:C19284 xref: PMID:11272112 {source="Europe PMC"} xref: PMID:132034 {source="Europe PMC"} xref: PMID:148095 {source="Europe PMC"} xref: PMID:15328585 {source="Europe PMC"} xref: PMID:19301245 {source="Europe PMC"} xref: PMID:19748591 {source="Europe PMC"} xref: PMID:20651851 {source="Europe PMC"} xref: PMID:21105252 {source="Europe PMC"} xref: PMID:21860515 {source="Europe PMC"} xref: PMID:355103 {source="Europe PMC"} xref: PMID:7342373 {source="Europe PMC"} xref: Reaxys:110253 {source="Reaxys"} is_a: CHEBI:18049 ! piperidine is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:25435 ! mutagen relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:68495 ! apoptosis inducer 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 "C5H10N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UWSDONTXWQOZFN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "114.14570" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "114.07931" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=NN1CCCCC1" xsd:string [Term] id: CHEBI:76326 name: N-nitrosomorpholine namespace: chebi_ontology def: "A nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco." [] subset: 3_STAR synonym: "4-nitrosomorpholine" EXACT IUPAC_NAME [IUPAC] synonym: "N-nitrosomorpholin" RELATED [ChemIDplus] synonym: "nitrosomorpholine" RELATED [NIST_Chemistry_WebBook] xref: CAS:59-89-2 {source="NIST Chemistry WebBook"} xref: CAS:59-89-2 {source="ChemIDplus"} xref: CAS:59-89-2 {source="KEGG COMPOUND"} xref: KEGG:C19283 xref: PMID:15328583 {source="Europe PMC"} xref: PMID:20781 {source="Europe PMC"} xref: PMID:21089935 {source="Europe PMC"} xref: PMID:21396674 {source="Europe PMC"} xref: PMID:21860513 {source="Europe PMC"} xref: PMID:23587048 {source="Europe PMC"} xref: PMID:355101 {source="Europe PMC"} xref: PMID:6889471 {source="Europe PMC"} xref: PMID:7307006 {source="Europe PMC"} xref: Reaxys:112139 {source="Reaxys"} is_a: CHEBI:35803 ! nitrosamine relationship: has_role CHEBI:25435 ! mutagen 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 "C4H8N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZKXDGKXYMTYWTB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.11850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.05858" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=NN1CCOCC1" xsd:string [Term] id: CHEBI:76329 name: 3-methyl-4'-dimethylaminoazobenzene namespace: chebi_ontology def: "A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen." [] subset: 3_STAR synonym: "3',N,N-trimethyl-4-aminoazobenzene" RELATED [ChemIDplus] synonym: "3'-Mdab" RELATED [ChemIDplus] synonym: "3'-Me-Dab" RELATED [ChemIDplus] synonym: "3'-methyl-4-(dimethylamine)azobenzene" RELATED [ChemIDplus] synonym: "3'-methyl-4-(dimethylamino)azobenzene" RELATED [ChEBI] synonym: "3'-methyl-4-(N,N-dimethylamino)azobenzene" RELATED [ChemIDplus] synonym: "3'-methyl-4-dimethylaminoazobenzene" RELATED [ChemIDplus] synonym: "3'-methyl-dab" RELATED [ChemIDplus] synonym: "3'-methyl-N,N-dimethyl-4-aminoazobenzene" RELATED [ChemIDplus] synonym: "3'-Methylbuttergelb" RELATED [ChemIDplus] synonym: "3'-Methyldimethylaminoazobenzol" RELATED [ChemIDplus] synonym: "4-(N,N-dimethylamino)-3'-methylazobenzene" RELATED [ChemIDplus] synonym: "4-dimethylamino-3'-methylazobenzene" RELATED [ChemIDplus] synonym: "m'-methyl-p-dimethylaminoazobenzene" RELATED [ChemIDplus] synonym: "MDAB" RELATED [ChemIDplus] synonym: "N,N-dimethyl-4-[(3-methylphenyl)azo]benzenamine" RELATED [ChemIDplus] synonym: "N,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline" RELATED [ChEBI] synonym: "N,N-dimethyl-4-[(E)-(3-methylphenyl)diazenyl]aniline" EXACT IUPAC_NAME [IUPAC] synonym: "N,N-dimethyl-p-(m-tolylazo)aniline" RELATED [ChemIDplus] xref: CAS:55-80-1 {source="NIST Chemistry WebBook"} xref: CAS:55-80-1 {source="ChemIDplus"} xref: PMID:105111 {source="Europe PMC"} xref: PMID:13844328 {source="Europe PMC"} xref: PMID:192081 {source="Europe PMC"} xref: PMID:209888 {source="Europe PMC"} xref: PMID:48420 {source="Europe PMC"} xref: PMID:828524 {source="Europe PMC"} is_a: CHEBI:22682 ! azobenzenes is_a: CHEBI:50996 ! tertiary amino 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 "C15H17N3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LVTFSVIRYMXRSR-WUKNDPDISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "239.31560" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "239.14225" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)c1ccc(cc1)\\N=N\\c1cccc(C)c1" xsd:string [Term] id: CHEBI:76413 name: greenhouse gas namespace: chebi_ontology def: "A gas in an atmosphere that absorbs and emits radiation within the thermal infrared range, so contributing to the 'greenhouse effect'." [] subset: 3_STAR subset: envoPolar synonym: "greenhouse gases" RELATED [ChEBI] xref: Wikipedia:Greenhouse_gas is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:76414 name: propellant namespace: chebi_ontology def: "A compressed gas or liquid with a boiling point lower than room temperature which to used to propel and dispense liquids such as deodorants, insecticides, paints, etc. from aerosol cans." [] subset: 3_STAR synonym: "propellants" RELATED [ChEBI] xref: PMID:22519407 {source="Europe PMC"} xref: PMID:24001847 {source="Europe PMC"} is_a: CHEBI:33232 ! application [Term] id: CHEBI:76507 name: marine metabolite namespace: chebi_ontology alt_id: CHEBI:77078 def: "Any metabolite produced during a metabolic reaction in marine macro- and microorganisms." [] subset: 3_STAR synonym: "marine metabolites" RELATED [ChEBI] is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:76530 name: sn-glycero-3-monophosphate(2-) namespace: chebi_ontology def: "An anionic phospholipid having a phosphate group at sn-3 position of the glycerol backbone, and with a combination of one or two acyl groups, alkyl groups, or alkenyl groups attached at the sn-1 and sn-2 positions through ester, ether or vinyl linkages respectively." [] subset: 3_STAR synonym: "Glycerophosphate" RELATED [UniProt] synonym: "glycerophosphate(2-)" RELATED [ChEBI] synonym: "sn-glycero-3-phosphate(2-)" RELATED [ChEBI] is_a: CHEBI:78185 ! glycero-3-monophosphate(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H5O6PR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "168.042" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "167.98237" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]" xsd:string [Term] id: CHEBI:76551 name: N-nitrosoureas namespace: chebi_ontology def: "A nitroso compound that is any urea in which one of the nitrogens is substituted by a nitroso group" [] subset: 3_STAR is_a: CHEBI:35800 ! nitroso compound is_a: CHEBI:47857 ! ureas [Term] id: CHEBI:76567 name: polyunsaturated fatty acid anion namespace: chebi_ontology def: "Any unsaturated fatty acid anion containing more than one C-C unsaturated bond. Major species at pH 7.3." [] subset: 3_STAR synonym: "polyunsaturated fatty acid anions" RELATED [ChEBI] synonym: "PUFA" RELATED [SUBMITTER] is_a: CHEBI:2580 ! unsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:26208 ! polyunsaturated fatty acid [Term] id: CHEBI:76579 name: triradylglycerol namespace: chebi_ontology def: "A glycerol compound having one of three possible substituent groups - either acyl, alkyl, or alk-1-enyl - at each of the three possible positions sn-1, sn-2 or sn-3. has functional parent glycerol (CHEBI:17754), children: triglyceride (CHEBI:17855). Parent: is_a glycerolipid (CHEBI:35741)" [] subset: 2_STAR synonym: "triradylglycerols" RELATED [ChEBI] xref: LIPID_MAPS_class:LMGL0301 {source="SUBMITTER"} is_a: CHEBI:35741 ! glycerolipid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:76595 name: nephroprotective agent namespace: chebi_ontology def: "Any protective agent that is able to prevent damage to the kidney." [] subset: 3_STAR synonym: "nephroprotective agents" RELATED [ChEBI] is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI:76603 name: chlorendic acid namespace: chebi_ontology def: "A bridged organochlorine compound resulting from the Diels-Alder reaction of hexachlorocyclopentadiene with maleic anhydride followed by hydrolysis of the resulting anhydride. A chemical intermediate used in the preparation of fire-retardant polyester resins and plasticisers." [] subset: 3_STAR synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid" RELATED [ChemIDplus] synonym: "1,4,5,6,7,7-Hexachlorobicyclo(2.2.1)-5-heptene-2,3-dicarboxylic acid" RELATED [ChemIDplus] synonym: "1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorendic acid" EXACT [KEGG_COMPOUND] synonym: "Hexachloro-endo-methylenetetrahydrophthalic acid" RELATED [ChemIDplus] xref: CAS:115-28-6 {source="KEGG COMPOUND"} xref: CAS:115-28-6 {source="ChemIDplus"} xref: KEGG:C19204 xref: PMID:12748725 {source="Europe PMC"} xref: PMID:1367592 {source="Europe PMC"} xref: PMID:15318386 {source="Europe PMC"} xref: PMID:18961903 {source="Europe PMC"} xref: PMID:21089823 {source="Europe PMC"} xref: PMID:21850124 {source="Europe PMC"} xref: PMID:2197462 {source="Europe PMC"} xref: PMID:22584684 {source="Europe PMC"} xref: PMID:2629100 {source="Europe PMC"} xref: PMID:7120517 {source="Europe PMC"} xref: PMID:8792842 {source="Europe PMC"} xref: Reaxys:1892213 {source="Reaxys"} xref: Reaxys:8156979 {source="Reaxys"} xref: Wikipedia:Chlorendic_acid is_a: CHEBI:35692 ! dicarboxylic acid is_a: CHEBI:35990 ! bridged compound is_a: CHEBI:36683 ! organochlorine 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 "C9H4Cl6O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DJKGDNKYTKCJKD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "388.84400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "385.82407" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl" xsd:string [Term] id: CHEBI:76617 name: EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor namespace: chebi_ontology alt_id: CHEBI:66921 def: "An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2)." [] subset: 3_STAR synonym: "ABL inhibitor" RELATED [ChEBI] synonym: "ABL inhibitors" RELATED [ChEBI] synonym: "ABL1 inhibitor" RELATED [ChEBI] synonym: "ABL1 inhibitors" RELATED [ChEBI] synonym: "ABL2 inhibitor" RELATED [ChEBI] synonym: "ABL2 inhibitors" RELATED [ChEBI] synonym: "ABLL inhibitor" RELATED [ChEBI] synonym: "ABLL inhibitors" RELATED [ChEBI] synonym: "ACK1 inhibitor" RELATED [ChEBI] synonym: "ACK1 inhibitors" RELATED [ChEBI] synonym: "ACK2 inhibitor" RELATED [ChEBI] synonym: "ACK2 inhibitors" RELATED [ChEBI] synonym: "AGMX1 inhibitor" RELATED [ChEBI] synonym: "AGMX1 inhibitors" RELATED [ChEBI] synonym: "ARG inhibitor" RELATED [ChEBI] synonym: "ARG inhibitors" RELATED [ChEBI] synonym: "ATK inhibitor" RELATED [ChEBI] synonym: "ATK inhibitors" RELATED [ChEBI] synonym: "ATP:[protein]-L-tyrosine O-phosphotransferase (non-specific) inhibitor" RELATED [ChEBI] synonym: "ATP:[protein]-L-tyrosine O-phosphotransferase (non-specific) inhibitors" RELATED [ChEBI] synonym: "BLK inhibitor" RELATED [ChEBI] synonym: "BLK inhibitors" RELATED [ChEBI] synonym: "Bmk inhibitor" RELATED [ChEBI] synonym: "Bmk inhibitors" RELATED [ChEBI] synonym: "BMX inhibitor" RELATED [ChEBI] synonym: "BMX inhibitors" RELATED [ChEBI] synonym: "BRK inhibitor" RELATED [ChEBI] synonym: "BRK inhibitors" RELATED [ChEBI] synonym: "Bruton's tyrosine kinase inhibitor" RELATED [ChEBI] synonym: "Bruton's tyrosine kinase inhibitors" RELATED [ChEBI] synonym: "Bsk inhibitor" RELATED [ChEBI] synonym: "Bsk inhibitors" RELATED [ChEBI] synonym: "BTK inhibitor" RELATED [ChEBI] synonym: "BTK inhibitors" RELATED [ChEBI] synonym: "BTKL inhibitor" RELATED [ChEBI] synonym: "BTKL inhibitors" RELATED [ChEBI] synonym: "CAKb inhibitor" RELATED [ChEBI] synonym: "CAKb inhibitors" RELATED [ChEBI] synonym: "Cdgip inhibitor" RELATED [ChEBI] synonym: "Cdgip inhibitors" RELATED [ChEBI] synonym: "CHK inhibitor" RELATED [ChEBI] synonym: "CHK inhibitors" RELATED [ChEBI] synonym: "CSK inhibitor" RELATED [ChEBI] synonym: "CSK inhibitors" RELATED [ChEBI] synonym: "CTK inhibitor" RELATED [ChEBI] synonym: "CTK inhibitors" RELATED [ChEBI] synonym: "CYL inhibitor" RELATED [ChEBI] synonym: "CYL inhibitors" RELATED [ChEBI] synonym: "cytoplasmic protein tyrosine kinase inhibitor" RELATED [ChEBI] synonym: "cytoplasmic protein tyrosine kinase inhibitors" RELATED [ChEBI] synonym: "EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.10.2 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.10.2 inhibitors" RELATED [ChEBI] synonym: "EMT inhibitor" RELATED [ChEBI] synonym: "EMT inhibitors" RELATED [ChEBI] synonym: "ETK inhibitor" RELATED [ChEBI] synonym: "ETK inhibitors" RELATED [ChEBI] synonym: "Fadk inhibitor" RELATED [ChEBI] synonym: "Fadk inhibitors" RELATED [ChEBI] synonym: "FAK inhibitor" RELATED [ChEBI] synonym: "FAK inhibitors" RELATED [ChEBI] synonym: "FAK2 inhibitor" RELATED [ChEBI] synonym: "FAK2 inhibitors" RELATED [ChEBI] synonym: "FER inhibitor" RELATED [ChEBI] synonym: "FER inhibitors" RELATED [ChEBI] synonym: "Fert1/2 inhibitor" RELATED [ChEBI] synonym: "Fert1/2 inhibitors" RELATED [ChEBI] synonym: "FES inhibitor" RELATED [ChEBI] synonym: "FES inhibitors" RELATED [ChEBI] synonym: "FGR inhibitor" RELATED [ChEBI] synonym: "FGR inhibitors" RELATED [ChEBI] synonym: "focal adhesion kinase inhibitor" RELATED [ChEBI] synonym: "focal adhesion kinase inhibitors" RELATED [ChEBI] synonym: "FPS inhibitor" RELATED [ChEBI] synonym: "FPS inhibitors" RELATED [ChEBI] synonym: "FRK inhibitor" RELATED [ChEBI] synonym: "FRK inhibitors" RELATED [ChEBI] synonym: "FYN inhibitor" RELATED [ChEBI] synonym: "FYN inhibitors" RELATED [ChEBI] synonym: "HCK inhibitor" RELATED [ChEBI] synonym: "HCK inhibitors" RELATED [ChEBI] synonym: "HCTK inhibitor" RELATED [ChEBI] synonym: "HCTK inhibitors" RELATED [ChEBI] synonym: "HYL inhibitor" RELATED [ChEBI] synonym: "HYL inhibitors" RELATED [ChEBI] synonym: "IMD1 inhibitor" RELATED [ChEBI] synonym: "IMD1 inhibitors" RELATED [ChEBI] synonym: "ITK inhibitor" RELATED [ChEBI] synonym: "ITK inhibitors" RELATED [ChEBI] synonym: "IYK inhibitor" RELATED [ChEBI] synonym: "IYK inhibitors" RELATED [ChEBI] synonym: "JAK1 inhibitor" RELATED [ChEBI] synonym: "JAK1 inhibitors" RELATED [ChEBI] synonym: "JAK2 inhibitor" RELATED [ChEBI] synonym: "JAK2 inhibitors" RELATED [ChEBI] synonym: "JAK3 inhibitor" RELATED [ChEBI] synonym: "JAK3 inhibitors" RELATED [ChEBI] synonym: "Janus kinase 1 inhibitor" RELATED [ChEBI] synonym: "Janus kinase 1 inhibitors" RELATED [ChEBI] synonym: "Janus kinase 2 inhibitor" RELATED [ChEBI] synonym: "Janus kinase 2 inhibitors" RELATED [ChEBI] synonym: "Janus kinase 3 inhibitor" RELATED [ChEBI] synonym: "Janus kinase 3 inhibitors" RELATED [ChEBI] synonym: "Janus kinase inhibitor" RELATED [ChEBI] synonym: "JTK1 inhibitor" RELATED [ChEBI] synonym: "JTK1 inhibitors" RELATED [ChEBI] synonym: "JTK9 inhibitor" RELATED [ChEBI] synonym: "JTK9 inhibitors" RELATED [ChEBI] synonym: "L-JAK inhibitor" RELATED [ChEBI] synonym: "L-JAK inhibitors" RELATED [ChEBI] synonym: "LCK inhibitor" RELATED [ChEBI] synonym: "LCK inhibitors" RELATED [ChEBI] synonym: "LSK inhibitor" RELATED [ChEBI] synonym: "LSK inhibitors" RELATED [ChEBI] synonym: "LYN inhibitor" RELATED [ChEBI] synonym: "LYN inhibitors" RELATED [ChEBI] synonym: "MATK inhibitor" RELATED [ChEBI] synonym: "MATK inhibitors" RELATED [ChEBI] synonym: "non-specific protein-tyrosine kinase (EC 2.7.10.2) inhibitor" RELATED [ChEBI] synonym: "non-specific protein-tyrosine kinase (EC 2.7.10.2) inhibitors" RELATED [ChEBI] synonym: "Ntk inhibitor" RELATED [ChEBI] synonym: "Ntk inhibitors" RELATED [ChEBI] synonym: "p60c-src protein tyrosine kinase inhibitor" RELATED [ChEBI] synonym: "p60c-src protein tyrosine kinase inhibitors" RELATED [ChEBI] synonym: "PKB inhibitor" RELATED [ChEBI] synonym: "PKB inhibitors" RELATED [ChEBI] synonym: "PSCTK inhibitor" RELATED [ChEBI] synonym: "PSCTK inhibitors" RELATED [ChEBI] synonym: "PSCTK1 inhibitor" RELATED [ChEBI] synonym: "PSCTK1 inhibitors" RELATED [ChEBI] synonym: "PSCTK2 inhibitor" RELATED [ChEBI] synonym: "PSCTK2 inhibitors" RELATED [ChEBI] synonym: "PSCTK4 inhibitor" RELATED [ChEBI] synonym: "PSCTK4 inhibitors" RELATED [ChEBI] synonym: "PSCTK5 inhibitor" RELATED [ChEBI] synonym: "PSCTK5 inhibitors" RELATED [ChEBI] synonym: "PTK2 inhibitor" RELATED [ChEBI] synonym: "PTK2 inhibitors" RELATED [ChEBI] synonym: "PTK2B inhibitor" RELATED [ChEBI] synonym: "PTK2B inhibitors" RELATED [ChEBI] synonym: "PTK6 inhibitor" RELATED [ChEBI] synonym: "PTK6 inhibitors" RELATED [ChEBI] synonym: "PYK2 inhibitor" RELATED [ChEBI] synonym: "PYK2 inhibitors" RELATED [ChEBI] synonym: "RAFTK inhibitor" RELATED [ChEBI] synonym: "RAFTK inhibitors" RELATED [ChEBI] synonym: "RAK inhibitor" RELATED [ChEBI] synonym: "RAK inhibitors" RELATED [ChEBI] synonym: "Rlk inhibitor" RELATED [ChEBI] synonym: "Rlk inhibitors" RELATED [ChEBI] synonym: "Sik inhibitor" RELATED [ChEBI] synonym: "Sik inhibitors" RELATED [ChEBI] synonym: "SLK inhibitor" RELATED [ChEBI] synonym: "SLK inhibitors" RELATED [ChEBI] synonym: "SRC inhibitor" RELATED [ChEBI] synonym: "SRC inhibitors" RELATED [ChEBI] synonym: "SRC2 inhibitor" RELATED [ChEBI] synonym: "SRC2 inhibitors" RELATED [ChEBI] synonym: "SRK inhibitor" RELATED [ChEBI] synonym: "SRK inhibitors" RELATED [ChEBI] synonym: "SRM inhibitor" RELATED [ChEBI] synonym: "SRM inhibitors" RELATED [ChEBI] synonym: "SRMS inhibitor" RELATED [ChEBI] synonym: "SRMS inhibitors" RELATED [ChEBI] synonym: "STD inhibitor" RELATED [ChEBI] synonym: "STD inhibitors" RELATED [ChEBI] synonym: "SYK inhibitor" RELATED [ChEBI] synonym: "SYK inhibitors" RELATED [ChEBI] synonym: "SYN inhibitor" RELATED [ChEBI] synonym: "SYN inhibitors" RELATED [ChEBI] synonym: "Tck inhibitor" RELATED [ChEBI] synonym: "Tck inhibitors" RELATED [ChEBI] synonym: "TEC inhibitor" RELATED [ChEBI] synonym: "TEC inhibitors" RELATED [ChEBI] synonym: "TNK1 inhibitor" RELATED [ChEBI] synonym: "TNK1 inhibitors" RELATED [ChEBI] synonym: "Tsk inhibitor" RELATED [ChEBI] synonym: "Tsk inhibitors" RELATED [ChEBI] synonym: "TXK inhibitor" RELATED [ChEBI] synonym: "TXK inhibitors" RELATED [ChEBI] synonym: "TYK2 inhibitor" RELATED [ChEBI] synonym: "TYK2 inhibitors" RELATED [ChEBI] synonym: "TYK3 inhibitor" RELATED [ChEBI] synonym: "TYK3 inhibitors" RELATED [ChEBI] synonym: "YES1 inhibitor" RELATED [ChEBI] synonym: "YES1 inhibitors" RELATED [ChEBI] synonym: "YK2 inhibitor" RELATED [ChEBI] synonym: "YK2 inhibitors" RELATED [ChEBI] synonym: "ZAP70 inhibitor" RELATED [ChEBI] synonym: "ZAP70 inhibitors" RELATED [ChEBI] xref: Wikipedia:Janus_kinase is_a: CHEBI:38637 ! tyrosine kinase inhibitor is_a: CHEBI:76817 ! EC 2.7.10.* (protein-tyrosine kinase) inhibitor [Term] id: CHEBI:76619 name: omega-methyl fatty acid anion namespace: chebi_ontology def: "A fatty acid anion obtained by deprotonation of the carboxy group of any omega-methyl fatty acid; major species at pH 7.3." [] subset: 3_STAR synonym: "an omega-methyl fatty acid" RELATED [UniProt] is_a: CHEBI:28868 ! fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" 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-])=O" xsd:string [Term] id: CHEBI:76629 name: 2-lysophosphatidic acid namespace: chebi_ontology def: "Any member of the class of lysophosphatidic acids which has a free hydroxy group at the 2-position of the glycerol moiety." [] subset: 3_STAR synonym: "1-acylglycero-3-phosphate" RELATED [ChEBI] synonym: "1-acylglycero-3-phosphates" RELATED [ChEBI] synonym: "1-acylglycero-3-phosphatidic acid" RELATED [UniProt] synonym: "1-acylglycerol-3-phosphate" RELATED [ChEBI] synonym: "1-acylglycerol-3-phosphates" RELATED [ChEBI] is_a: CHEBI:132742 ! lysophosphatidic acid relationship: is_conjugate_acid_of CHEBI:78166 ! 2-lysophosphatidate(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 "OC(COC([*])=O)COP(O)(O)=O" xsd:string [Term] id: CHEBI:76655 name: EC 2.1.* (C1-transferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor inhibiting the action of transferase of a one-carbon-containing group (EC 2.1.*.*)." [] subset: 3_STAR synonym: "C1-transferase (EC 2.1.*) inhibitor" RELATED [ChEBI] synonym: "C1-transferase (EC 2.1.*) inhibitors" RELATED [ChEBI] synonym: "C1-transferase inhibitor" RELATED [ChEBI] synonym: "C1-transferase inhibitors" RELATED [ChEBI] synonym: "EC 2.1.* (C1-transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.1.* inhibitor" RELATED [ChEBI] synonym: "EC 2.1.* inhibitors" RELATED [ChEBI] synonym: "one-carbon-containing group transferase inhibitor" RELATED [ChEBI] synonym: "one-carbon-containing group transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:71300 ! EC 2.* (transferase) inhibitor [Term] id: CHEBI:76660 name: EC 2.2.* (aldehyde or ketone transferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor interfering with the action of any transferase that transfers an aldehyde or ketone group (EC 2.2.*.*)." [] subset: 3_STAR synonym: "aldehyde or ketone transferase inhibitor" RELATED [ChEBI] synonym: "aldehyde or ketone transferase inhibitors" RELATED [ChEBI] synonym: "aldehyde/ketone transferase (EC 2.2.*) inhibitor" RELATED [ChEBI] synonym: "aldehyde/ketone transferase (EC 2.2.*) inhibitors" RELATED [ChEBI] synonym: "aldehyde/ketone transferase inhibitor" RELATED [ChEBI] synonym: "aldehyde/ketone transferase inhibitors" RELATED [ChEBI] synonym: "EC 2.2.* (aldehyde or ketone transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.2.* inhibitor" RELATED [ChEBI] synonym: "EC 2.2.* inhibitors" RELATED [ChEBI] is_a: CHEBI:71300 ! EC 2.* (transferase) inhibitor [Term] id: CHEBI:76661 name: EC 2.3.* (acyltransferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor that interferes with the action of an acyltransferase (EC 2.3.*.*)." [] subset: 3_STAR synonym: "acyltransferase inhibitor" RELATED [ChEBI] synonym: "acyltransferase inhibitors" RELATED [ChEBI] synonym: "EC 2.3.* (acyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.3.* inhibitor" RELATED [ChEBI] synonym: "EC 2.3.* inhibitors" RELATED [ChEBI] is_a: CHEBI:71300 ! EC 2.* (transferase) inhibitor [Term] id: CHEBI:76662 name: EC 2.4.* (glycosyltransferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor inhibiting the action of a glycosyltransferase (EC 2.4.*.*)." [] subset: 3_STAR synonym: "EC 2.4.* (glycosyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.4.* inhibitor" RELATED [ChEBI] synonym: "EC 2.4.* inhibitors" RELATED [ChEBI] synonym: "glycosyltransferase (EC 2.4.*) inhibitor" RELATED [ChEBI] synonym: "glycosyltransferase (EC 2.4.*) inhibitors" RELATED [ChEBI] synonym: "glycosyltransferase inhibitor" RELATED [ChEBI] synonym: "glycosyltransferase inhibitors" RELATED [ChEBI] is_a: CHEBI:71300 ! EC 2.* (transferase) inhibitor [Term] id: CHEBI:76663 name: EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor that inhibits the transfer of an alkyl (other than methyl) or aryl group (EC 2.5.1.*)." [] subset: 3_STAR synonym: "alkyl/aryl (non-methyl) transferase inhibitor" RELATED [ChEBI] synonym: "alkyl/aryl (non-methyl) transferase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.* inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.* inhibitors" RELATED [ChEBI] synonym: "non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitor" RELATED [ChEBI] synonym: "non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitors" RELATED [ChEBI] synonym: "non-methyl alkyl/aryl transferase inhibitor" RELATED [ChEBI] synonym: "non-methyl alkyl/aryl transferase inhibitors" RELATED [ChEBI] synonym: "non-methyl-alkyl or aryl transferase inhibitor" RELATED [ChEBI] synonym: "non-methyl-alkyl or aryl transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76834 ! EC 2.5.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:76668 name: EC 2.7.* (P-containing group transferase) inhibitor namespace: chebi_ontology def: "A transferase inhibitor that inhibits the action of a phosphorus-containing group transferase (EC 2.7.*.*)." [] subset: 3_STAR synonym: "EC 2.7.* (P-containing group transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.* (phosphorus-containing group transferase) inhibitor" RELATED [ChEBI] synonym: "EC 2.7.* (phosphorus-containing group transferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.* inhibitor" RELATED [ChEBI] synonym: "EC 2.7.* inhibitors" RELATED [ChEBI] synonym: "phosphorus-containing group transferase (EC 2.7.*) inhibitor" RELATED [ChEBI] synonym: "phosphorus-containing group transferase (EC 2.7.*) inhibitors" RELATED [ChEBI] synonym: "phosphorus-containing group transferase inhibitor" RELATED [ChEBI] synonym: "phosphorus-containing group transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:71300 ! EC 2.* (transferase) inhibitor [Term] id: CHEBI:76695 name: EC 5.4.* (intramolecular transferase) inhibitor namespace: chebi_ontology def: "An isomerase inhibitor that interferes with the action of an intramolecular transferase (EC 5.4.*.*)." [] subset: 3_STAR synonym: "EC 5.4.* (intramolecular transferase) inhibitors" RELATED [ChEBI] synonym: "intramolecular transferase (EC 5.4.*) inhibitor" RELATED [ChEBI] synonym: "intramolecular transferase (EC 5.4.*) inhibitors" RELATED [ChEBI] synonym: "intramolecular transferase inhibitor" RELATED [ChEBI] synonym: "intramolecular transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:75596 ! EC 5.* (isomerase) inhibitor [Term] id: CHEBI:76697 name: EC 5.99.* (other isomerases) inhibitor namespace: chebi_ontology def: "An isomerase inhibitor that interferes with the action of any member of the group of 'other isomerases' (EC 5.99.*.*)." [] subset: 3_STAR synonym: "EC 5.99.* (miscellaneous isomerases) inhibitor" RELATED [ChEBI] synonym: "EC 5.99.* (miscellaneous isomerases) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.* (other isomerase) inhibitor" RELATED [ChEBI] synonym: "EC 5.99.* (other isomerase) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.* (other isomerases) inhibitors" RELATED [ChEBI] synonym: "EC 5.99.* inhibitor" RELATED [ChEBI] synonym: "EC 5.99.* inhibitors" RELATED [ChEBI] is_a: CHEBI:75596 ! EC 5.* (isomerase) inhibitor [Term] id: CHEBI:76710 name: EC 4.* (lyase) inhibitor namespace: chebi_ontology def: "An enzyme inhibitor which interferes with the action of a lyase (EC 4.*.*.*). Lyases are enzymes cleaving C-C, C-O, C-N and other bonds by other means than by hydrolysis or oxidation." [] subset: 3_STAR synonym: "EC 4.* (lyase) inhibitors" RELATED [ChEBI] synonym: "EC 4.* inhibitor" RELATED [ChEBI] synonym: "EC 4.* inhibitors" RELATED [ChEBI] synonym: "EC 4.*.*.* inhibitor" RELATED [ChEBI] synonym: "EC 4.*.*.* inhibitors" RELATED [ChEBI] synonym: "lyase (EC 4.*) inhibitor" RELATED [ChEBI] synonym: "lyase (EC 4.*) inhibitorS" RELATED [ChEBI] synonym: "lyase inhibitor" RELATED [ChEBI] synonym: "lyase inhibitors" RELATED [ChEBI] xref: Wikipedia:Lyase is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:76711 name: EC 4.1.* (C-C lyase) inhibitor namespace: chebi_ontology def: "A lyase inhibitor which inhibits the action of a C-C lyase (EC 4.1.*.*)." [] subset: 3_STAR synonym: "C-C lyase (EC 4.1.*) inhibitor" RELATED [ChEBI] synonym: "C-C lyase (EC 4.1.*) inhibitors" RELATED [ChEBI] synonym: "C-C lyase inhibitor" RELATED [ChEBI] synonym: "C-C lyase inhibitors" RELATED [ChEBI] synonym: "EC 4.1.* (C-C lyase) inhibitors" RELATED [ChEBI] synonym: "EC 4.1.* inhibitor" RELATED [ChEBI] synonym: "EC 4.1.* inhibitors" RELATED [ChEBI] is_a: CHEBI:76710 ! EC 4.* (lyase) inhibitor [Term] id: CHEBI:76712 name: EC 4.2.* (C-O lyase) inhibitor namespace: chebi_ontology def: "A lyase inhibitor which inhibits the action of a C-O lyase (EC 4.2.*.*)." [] subset: 3_STAR synonym: "C-O lyase (EC 4.2.*) inhibitor" RELATED [ChEBI] synonym: "C-O lyase (EC 4.2.*) inhibitors" RELATED [ChEBI] synonym: "C-O lyase inhibitor" RELATED [ChEBI] synonym: "C-O lyase inhibitors" RELATED [ChEBI] synonym: "EC 4.2.* (C-O lyase) inhibitors" RELATED [ChEBI] synonym: "EC 4.2.* inhibitor" RELATED [ChEBI] synonym: "EC 4.2.* inhibitors" RELATED [ChEBI] is_a: CHEBI:76710 ! EC 4.* (lyase) inhibitor [Term] id: CHEBI:76713 name: EC 4.3.* (C-N lyase) inhibitor namespace: chebi_ontology def: "A lyase inhibitor which inhibits the action of a C-N lyase (EC 4.3.*.*)." [] subset: 3_STAR synonym: "C-N lyase (EC 4.3.*) inhibitor" RELATED [ChEBI] synonym: "C-N lyase (EC 4.3.*) inhibitors" RELATED [ChEBI] synonym: "C-N lyase inhibitor" RELATED [ChEBI] synonym: "C-N lyase inhibitors" RELATED [ChEBI] synonym: "EC 4.3.* (C-N lyase) inhibitors" RELATED [ChEBI] synonym: "EC 4.3.* inhibitor" RELATED [ChEBI] synonym: "EC 4.3.* inhibitors" RELATED [ChEBI] is_a: CHEBI:76710 ! EC 4.* (lyase) inhibitor [Term] id: CHEBI:76716 name: EC 4.6.* (P-O lyase) inhibitor namespace: chebi_ontology def: "A lyase inhibitor which inhibits the action of a P-O lyase (EC 4.6.*.*)." [] subset: 3_STAR synonym: "EC 4.6.* (P-O lyase) inhibitors" RELATED [ChEBI] synonym: "EC 4.6.* inhibitor" RELATED [ChEBI] synonym: "EC 4.6.* inhibitors" RELATED [ChEBI] synonym: "P-O lyase (EC 4.6.*) inhibitor" RELATED [ChEBI] synonym: "P-O lyase (EC 4.6.*) inhibitors" RELATED [ChEBI] synonym: "P-O lyase inhibitor" RELATED [ChEBI] synonym: "P-O lyase inhibitors" RELATED [ChEBI] is_a: CHEBI:76710 ! EC 4.* (lyase) inhibitor [Term] id: CHEBI:76725 name: EC 1.* (oxidoreductase) inhibitor namespace: chebi_ontology def: "An enzyme inhibitor which interferes with the action of an oxidoreductase (EC 1.*.*.*)." [] subset: 3_STAR synonym: "EC 1.* (oxidoreductase) inhibitors" RELATED [ChEBI] synonym: "EC 1.* inhibitor" RELATED [ChEBI] synonym: "EC 1.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase (EC 1.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase (EC 1.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase inhibitor" RELATED [ChEBI] synonym: "oxidoreductase inhibitors" RELATED [ChEBI] xref: Wikipedia:Oxidoreductase is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:76726 name: EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-OH group of donors (EC 1.1.*.*)." [] subset: 3_STAR synonym: "EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitors" RELATED [ChEBI] synonym: "EC 1.1.* inhibitor" RELATED [ChEBI] synonym: "EC 1.1.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-OH group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-OH group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-OH group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-OH group of donors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-OH group (EC 1.1.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-OH group (EC 1.1.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-OH group inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-OH group inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76727 name: EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the aldehyde or oxo group of donors (EC 1.2.*.*)." [] subset: 3_STAR synonym: "EC 1.2.* (oxidoreductase acting on donor aldehyde or oxo group) inhibitor" RELATED [ChEBI] synonym: "EC 1.2.* (oxidoreductase acting on donor aldehyde or oxo group) inhibitors" RELATED [ChEBI] synonym: "EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitors" RELATED [ChEBI] synonym: "EC 1.2.* inhibitor" RELATED [ChEBI] synonym: "EC 1.2.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on aldehyde or oxo group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on aldehyde or oxo group of donors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on aldehyde/oxo group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on aldehyde/oxo group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on aldehyde or oxo group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on aldehyde or oxo group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on aldehyde/oxo group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on aldehyde/oxo group of donors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde or oxo group (EC 1.2.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde or oxo group (EC 1.2.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde or oxo group inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde or oxo group inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde/oxo group (EC 1.2.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde/oxo group (EC 1.2.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde/oxo group inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor aldehyde/oxo group inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76729 name: EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-CH group of donors (EC 1.3.*.*)." [] subset: 3_STAR synonym: "EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitors" RELATED [ChEBI] synonym: "EC 1.3.* inhibitor" RELATED [ChEBI] synonym: "EC 1.3.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-CH group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-CH group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-CH group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-CH group of donors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-CH group (EC 1.3.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-CH group (EC 1.3.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-CH group inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-CH group inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76730 name: EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-NH2 group of donors (EC 1.4.*.*)." [] subset: 3_STAR synonym: "EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor" EXACT [ChEBI] synonym: "EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitors" RELATED [ChEBI] synonym: "EC 1.4.* inhibitor" RELATED [ChEBI] synonym: "EC 1.4.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-NH2 group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-NH2 group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-NH2 group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-NH2 group of donors" RELATED [ChEBI] synonym: "oxidoreductase acting on CH-NH2 group of donor inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on CH-NH2 group of donor inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on CH-NH2 group of donors (EC 1.4.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on CH-NH2 group of donors (EC 1.4.*) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76731 name: EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-NH group of donors (EC 1.5.*.*)." [] subset: 3_STAR synonym: "EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitors" RELATED [ChEBI] synonym: "EC 1.5.* inhibitor" RELATED [ChEBI] synonym: "EC 1.5.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-NH group of donor" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on CH-NH group of donors" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-NH group of donor" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on CH-NH group of donors" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-NH group (EC 1.5.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on donor CH-NH group (EC 1.5.*) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76733 name: EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on NADH or NADPH (EC 1.6.*.*)." [] subset: 3_STAR synonym: "EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on NADH or NADPH" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on NADH or NADPH (EC 1.6.*)" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on NADH or NADPH" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on NADH or NADPH (EC 1.6.*)" RELATED [ChEBI] synonym: "oxidoreductase acting on NADH or NADPH (EC 1.6.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on NADH or NADPH (EC 1.6.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on NADH or NADPH inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on NADH or NADPH inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76735 name: EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase of class EC 1.8.*.* (acting on a sulfur group of donors)." [] subset: 3_STAR synonym: "EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.8.* inhibitor" RELATED [ChEBI] synonym: "EC 1.8.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on a sulfur group of donors (EC 1.8.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on a sulfur group of donors (EC 1.8.*) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76736 name: EC 1.9.* (oxidoreductase acting on donor heme group) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on a heme group of donors (EC 1.9.*.*)." [] subset: 3_STAR synonym: "EC 1.9.* (oxidoreductase acting on a heme group of donors) inhibitor" RELATED [ChEBI] synonym: "EC 1.9.* (oxidoreductase acting on a heme group of donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.9.* (oxidoreductase acting on donor heme group) inhibitors" RELATED [ChEBI] synonym: "EC 1.9.* inhibitor" RELATED [ChEBI] synonym: "EC 1.9.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on a heme group of donors (EC 1.9.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on a heme group of donors (EC 1.9.*) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76737 name: EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on diphenols and related substances as donors (EC 1.10.*.*)." [] subset: 3_STAR synonym: "EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.10.* (oxidoreductases acting on diphenols and related substances as donors) inhibitor" RELATED [ChEBI] synonym: "EC 1.10.* (oxidoreductases acting on diphenols and related substances as donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.10.* inhibitor" RELATED [ChEBI] synonym: "EC 1.10.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of an oxidoreductase acting on diphenols and related substances as donor" RELATED [ChEBI] synonym: "inhibitor of an oxidoreductase acting on diphenols and related substances as donor (EC 1.10.*)" RELATED [ChEBI] synonym: "inhibitor of an oxidoreductase acting on diphenols and related substances as donors" RELATED [ChEBI] synonym: "inhibitors of an oxidoreductase acting on diphenols and related substances as donor" RELATED [ChEBI] synonym: "inhibitors of an oxidoreductase acting on diphenols and related substances as donor (EC 1.10.*)" RELATED [ChEBI] synonym: "inhibitors of an oxidoreductase acting on diphenols and related substances as donors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76738 name: EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on peroxide as donors (EC 1.11.*.*)." [] subset: 3_STAR synonym: "EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.* (oxidoreductases acting on peroxide as donors) inhibitor" RELATED [ChEBI] synonym: "EC 1.11.* (oxidoreductases acting on peroxide as donors) inhibitors" RELATED [ChEBI] synonym: "EC 1.11.* inhibitor" RELATED [ChEBI] synonym: "EC 1.11.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on peroxide as donors (EC 1.11.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on peroxide as donors (EC 1.11.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductases acting on peroxide as donors (EC 1.11.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductases acting on peroxide as donors (EC 1.11.*) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76740 name: EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases), EC 1.13.*.*." [] subset: 3_STAR synonym: "EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitors" RELATED [ChEBI] synonym: "EC 1.13.* inhibitor" RELATED [ChEBI] synonym: "EC 1.13.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) (EC 1.13.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) (EC 1.13.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76741 name: EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on hydrogen as donors (EC 1.14.*.*)." [] subset: 3_STAR synonym: "EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitors" RELATED [ChEBI] synonym: "EC 1.14.* inhibitor" RELATED [ChEBI] synonym: "EC 1.14.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)" RELATED [ChEBI] synonym: "inhibitor of oxidoreductases acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)" RELATED [ChEBI] synonym: "inhibitors of oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)" RELATED [ChEBI] synonym: "inhibitors of oxidoreductases acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)" RELATED [ChEBI] synonym: "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76744 name: EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor namespace: chebi_ontology def: "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on CH or CH2 (EC 1.17.*.*)." [] subset: 3_STAR synonym: "EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitors" RELATED [ChEBI] synonym: "EC 1.17.* inhibitor" RELATED [ChEBI] synonym: "EC 1.17.* inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on CH or CH2 (EC 1.17.*) inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on CH or CH2 (EC 1.17.*) inhibitors" RELATED [ChEBI] synonym: "oxidoreductase acting on CH or CH2 inhibitor" RELATED [ChEBI] synonym: "oxidoreductase acting on CH or CH2 inhibitors" RELATED [ChEBI] is_a: CHEBI:76725 ! EC 1.* (oxidoreductase) inhibitor [Term] id: CHEBI:76759 name: EC 3.* (hydrolase) inhibitor namespace: chebi_ontology def: "Any enzyme inhibitor that interferes with the action of a hydrolase (EC 3.*.*.*)." [] subset: 3_STAR synonym: "EC 3.* (hydrolase) inhibitors" RELATED [ChEBI] synonym: "EC 3.* inhibitor" RELATED [ChEBI] synonym: "EC 3.* inhibitors" RELATED [ChEBI] synonym: "EC 3.*.*.* inhibitor" RELATED [ChEBI] synonym: "EC 3.*.*.* inhibitors" RELATED [ChEBI] synonym: "hydrolase (EC 3.*) inhibitor" RELATED [ChEBI] synonym: "hydrolase (EC 3.*) inhibitors" RELATED [ChEBI] synonym: "hydrolase inhibitor" RELATED [ChEBI] synonym: "hydrolase inhibitors" RELATED [ChEBI] xref: Wikipedia:Hydrolase is_a: CHEBI:23924 ! enzyme inhibitor [Term] id: CHEBI:76760 name: EC 3.1.* (ester hydrolase) inhibitor namespace: chebi_ontology def: "A hydrolase inhibitor that interferes with the action of any ester hydrolase (EC 3.1.*.*)." [] subset: 3_STAR synonym: "EC 3.1.* (ester hydrolase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.* inhibitor" RELATED [ChEBI] synonym: "EC 3.1.* inhibitors" RELATED [ChEBI] synonym: "ester hydrolase (EC 3.1.*) inhibitor" RELATED [ChEBI] synonym: "ester hydrolase (EC 3.1.*) inhibitors" RELATED [ChEBI] synonym: "ester hydrolase inhibitor" RELATED [ChEBI] synonym: "ester hydrolase inhibitors" RELATED [ChEBI] is_a: CHEBI:76759 ! EC 3.* (hydrolase) inhibitor [Term] id: CHEBI:76761 name: EC 3.2.* (glycosylase) inhibitor namespace: chebi_ontology def: "A hydrolase inhibitor that interferes with the action of any glycosylase (EC 3.2.*.*)." [] subset: 3_STAR synonym: "EC 3.2.* (glycosylase) inhibitors" RELATED [ChEBI] synonym: "EC 3.2.* inhibitor" RELATED [ChEBI] synonym: "EC 3.2.* inhibitors" RELATED [ChEBI] synonym: "glycosylase (EC 3.2.*) inhibitor" RELATED [ChEBI] synonym: "glycosylase (EC 3.2.*) inhibitors" RELATED [ChEBI] synonym: "glycosylase inhibitor" RELATED [ChEBI] synonym: "glycosylase inhibitors" RELATED [ChEBI] is_a: CHEBI:76759 ! EC 3.* (hydrolase) inhibitor [Term] id: CHEBI:76764 name: EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor namespace: chebi_ontology def: "Any hydrolase inhibitor that interferes with the action of a hydrolase acting on C-N bonds, other than peptide bonds (EC 3.5.*.*)." [] subset: 3_STAR synonym: "EC 3.5.* (hydrolase acting on non-peptide C-N bond) inhibitor" RELATED [ChEBI] synonym: "EC 3.5.* (hydrolase acting on non-peptide C-N bond) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.* (hydrolases acting on C-N bonds, other than peptide bonds) inhibitor" RELATED [ChEBI] synonym: "EC 3.5.* (hydrolases acting on C-N bonds, other than peptide bonds) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.* inhibitor" RELATED [ChEBI] synonym: "EC 3.5.* inhibitors" RELATED [ChEBI] is_a: CHEBI:76759 ! EC 3.* (hydrolase) inhibitor [Term] id: CHEBI:76773 name: EC 3.1.1.* (carboxylic ester hydrolase) inhibitor namespace: chebi_ontology def: "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a carboxylic ester hydrolase (EC 3.1.1.*)." [] subset: 3_STAR synonym: "carboxylic ester hydrolase (EC 3.1.1.*) inhibitor" RELATED [ChEBI] synonym: "carboxylic ester hydrolase (EC 3.1.1.*) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.* (carboxylic ester hydrolase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.1.* inhibitor" RELATED [ChEBI] synonym: "EC 3.1.1.* inhibitors" RELATED [ChEBI] is_a: CHEBI:76760 ! EC 3.1.* (ester hydrolase) inhibitor [Term] id: CHEBI:76775 name: EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor namespace: chebi_ontology def: "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of any phosphoric monoester hydrolase (EC 3.1.3.*)." [] subset: 3_STAR synonym: "EC 3.1.3.* (phosphoric monoester hydrolase) inhibitors" RELATED [ChEBI] synonym: "EC 3.1.3.* inhibitor" RELATED [ChEBI] synonym: "EC 3.1.3.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of phosphoric monoester hydrolase" RELATED [ChEBI] synonym: "inhibitor of phosphoric monoester hydrolase (EC 3.1.3.*)" RELATED [ChEBI] synonym: "inhibitors of phosphoric monoester hydrolase" RELATED [ChEBI] synonym: "inhibitors of phosphoric monoester hydrolase (EC 3.1.3.*)" RELATED [ChEBI] synonym: "phosphoric monoester hydrolase (EC 3.1.3.*) inhibitor" RELATED [ChEBI] synonym: "phosphoric monoester hydrolase (EC 3.1.3.*) inhibitors" RELATED [ChEBI] synonym: "phosphoric monoester hydrolase inhibitor" RELATED [ChEBI] synonym: "phosphoric monoester hydrolase inhibitors" RELATED [ChEBI] is_a: CHEBI:76760 ! EC 3.1.* (ester hydrolase) inhibitor [Term] id: CHEBI:76779 name: EC 3.4.21.26 (prolyl oligopeptidase) inhibitor namespace: chebi_ontology def: "Any EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of prolyl oligopeptidase (EC 3.4.21.26)." [] subset: 3_STAR synonym: "EC 3.4.21.26 (prolyl oligopeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.21.26 inhibitor" RELATED [ChEBI] synonym: "EC 3.4.21.26 inhibitors" RELATED [ChEBI] synonym: "endoprolylpeptidase inhibitor" RELATED [ChEBI] synonym: "endoprolylpeptidase inhibitors" RELATED [ChEBI] synonym: "post-proline cleaving enzyme inhibitor" RELATED [ChEBI] synonym: "post-proline cleaving enzyme inhibitors" RELATED [ChEBI] synonym: "post-proline endopeptidase inhibitor" RELATED [ChEBI] synonym: "post-proline endopeptidase inhibitors" RELATED [ChEBI] synonym: "proline endopeptidase inhibitor" RELATED [ChEBI] synonym: "proline endopeptidase inhibitors" RELATED [ChEBI] synonym: "proline-specific endopeptidase inhibitor" RELATED [ChEBI] synonym: "proline-specific endopeptidase inhibitors" RELATED [ChEBI] synonym: "prolyl endopeptidase inhibitor" RELATED [ChEBI] synonym: "prolyl endopeptidase inhibitors" RELATED [ChEBI] synonym: "prolyl oligopeptidase (EC 3.4.21.26) inhibitor" RELATED [ChEBI] synonym: "prolyl oligopeptidase (EC 3.4.21.26) inhibitors" RELATED [ChEBI] synonym: "prolyl oligopeptidase inhibitor" RELATED [ChEBI] is_a: CHEBI:5924 ! EC 3.4.21.* (serine endopeptidase) inhibitor [Term] id: CHEBI:76782 name: EC 3.4.15.* (peptidyl-dipeptidase) inhibitor namespace: chebi_ontology def: "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of a peptidyl dipeptidase (EC 3.4.15.*)." [] subset: 3_STAR synonym: "EC 3.4.15.* (peptidyl-dipeptidase) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.15.* inhibitor" RELATED [ChEBI] synonym: "EC 3.4.15.* inhibitors" RELATED [ChEBI] synonym: "inhibitor of peptidyl-dipeptidases" RELATED [ChEBI] synonym: "inhibitor of peptidyl-dipeptidases (EC 3.4.15.*)" RELATED [ChEBI] synonym: "inhibitors of peptidyl-dipeptidases" RELATED [ChEBI] synonym: "inhibitors of peptidyl-dipeptidases (EC 3.4.15.*)" RELATED [ChEBI] synonym: "peptidyl-dipeptidase (EC 3.4.15.*) inhibitor" RELATED [ChEBI] synonym: "peptidyl-dipeptidase (EC 3.4.15.*) inhibitors" RELATED [ChEBI] synonym: "peptidyl-dipeptidase inhibitor" RELATED [ChEBI] synonym: "peptidyl-dipeptidase inhibitors" RELATED [ChEBI] is_a: CHEBI:60258 ! EC 3.4.* (hydrolases acting on peptide bond) inhibitor [Term] id: CHEBI:76787 name: EC 3.4.11.* (aminopeptidase) inhibitor namespace: chebi_ontology def: "An EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes wtih the action of any aminopeptidase (EC 3.4.11.*)." [] subset: 3_STAR synonym: "aminopeptidase (EC 3.4.11.*) inhibitor" RELATED [ChEBI] synonym: "aminopeptidase (EC 3.4.11.*) inhibitors" RELATED [ChEBI] synonym: "EC 3.4.11.