format-version: 1.2 data-version: releases/2022-11-23 subsetdef: 1_STAR "" subsetdef: 3_STAR "" subsetdef: abnormal_slim "" subsetdef: absent_slim "" subsetdef: attribute_slim "" subsetdef: cell_quality "" subsetdef: disposition_slim "" subsetdef: gocheck_do_not_annotate "" subsetdef: gocheck_do_not_manually_annotate "" subsetdef: goslim_agr "" 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_yeast "" subsetdef: hpo_slim "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_annotation_extension "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_gp2term "" subsetdef: http://purl.obolibrary.org/obo/valid_for_go_ontology "" subsetdef: http://purl.obolibrary.org/obo/valid_for_gocam "" subsetdef: mpath_slim "" subsetdef: prokaryote_subset "" subsetdef: relational_slim "" subsetdef: ro-eco "" subsetdef: RO:0002259 "" subsetdef: scalar_slim "" subsetdef: ubprop:upper_level "" subsetdef: upper_level "" subsetdef: value_slim "" synonymtypedef: blast_name "" synonymtypedef: common_name "" synonymtypedef: genbank_common_name "" synonymtypedef: IUPAC_NAME "" synonymtypedef: synonym "" ontology: phipo property_value: created:by "alaynecuzick" xsd:string property_value: creation:date 2018-07-09T13:43:00Z xsd:string property_value: http://purl.org/dc/elements/1.1/description "Ontology of species-neutral phenotypes observed in pathogen-host interactions." xsd:string property_value: http://purl.org/dc/elements/1.1/title "Pathogen Host Interactions Phenotype Ontology" xsd:string property_value: http://purl.org/dc/terms/license https://creativecommons.org/licenses/by/3.0/ xsd:string property_value: owl:versionInfo "2022-11-23" 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:0000600 "An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/001-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000002 name: continuant def: "An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts." [] is_a: BFO:0000001 ! entity disjoint_from: BFO:0000003 ! occurrent relationship: part_of BFO:0000002 ! continuant property_value: BFO:0000179 "continuant" xsd:string property_value: BFO:0000180 "Continuant" xsd:string property_value: 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: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:0000600 "An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/077-002"} property_value: IAO:0000601 "b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: IAO:0000601 "Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000004 name: independent continuant def: "A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything." [] def: "b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} is_a: BFO:0000002 ! continuant disjoint_from: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000031 ! generically dependent continuant relationship: part_of BFO:0000004 ! independent continuant property_value: BFO:0000179 "ic" xsd:string property_value: BFO:0000180 "IndependentContinuant" xsd:string property_value: IAO:0000112 "a chair" xsd:string property_value: IAO:0000112 "a heart" xsd:string property_value: IAO:0000112 "a leg" xsd:string property_value: IAO:0000112 "a molecule" xsd:string property_value: IAO:0000112 "a spatial region" xsd:string property_value: IAO:0000112 "an atom" xsd:string property_value: IAO:0000112 "an orchestra." xsd:string property_value: IAO:0000112 "an organism" xsd:string property_value: IAO:0000112 "the bottom right portion of a human torso" xsd:string property_value: IAO:0000112 "the interior of your mouth" xsd:string property_value: IAO:0000601 "For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000601 "For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000602 "(iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000015 name: process def: "An occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t." [] def: "p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/083-003"} is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "process" xsd:string property_value: BFO:0000180 "Process" xsd:string property_value: 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: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 disjoint_from: BFO:0000023 ! role 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 disjoint_from: BFO:0000019 ! quality relationship: part_of BFO:0000017 ! realizable entity property_value: BFO:0000179 "realizable" xsd:string property_value: BFO:0000180 "RealizableEntity" xsd:string property_value: 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 [Term] id: BFO:0000020 name: specifically dependent continuant def: "A continuant that inheres in or is borne by other entities. Every instance of A requires some specific instance of B which must always be the same." [] def: "b is a relational specifically dependent continuant = Def. b is a specifically dependent continuant and there are n > 1 independent continuants c1, … cn which are not spatial regions are such that for all 1 i < j n, ci and cj share no common parts, are such that for each 1 i n, b s-depends_on ci at every time t during the course of b’s existence (axiom label in BFO2 Reference: [131-004])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/131-004"} def: "b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} is_a: BFO:0000002 ! continuant disjoint_from: BFO:0000031 ! generically dependent continuant relationship: part_of BFO:0000020 ! specifically dependent continuant property_value: BFO:0000179 "sdc" xsd:string property_value: BFO:0000180 "SpecificallyDependentContinuant" xsd:string property_value: 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 (RelationalSpecificallyDependentContinuant a) (and (SpecificallyDependentContinuant a) (forall (t) (exists (b c) (and (not (SpatialRegion b)) (not (SpatialRegion c)) (not (= b c)) (not (exists (d) (and (continuantPartOfAt d b t) (continuantPartOfAt d c t)))) (specificallyDependsOnAt a b t) (specificallyDependsOnAt a c t)))))) // axiom label in BFO2 CLIF: [131-004] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/131-004"} property_value: IAO:0000602 "(iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000023 name: role def: "A realizable entity the manifestation of which brings about some result or end that is not essential to a continuant in virtue of the kind of thing that it is but that can be served or participated in by that kind of continuant in some kinds of natural, social or institutional contexts." [] is_a: CHEBI:50906 ! role equivalent_to: CHEBI:50906 ! role [Term] id: BFO:0000031 name: generically dependent continuant def: "A continuant that is dependent on one or other independent continuant bearers. For every instance of A requires some instance of (an independent continuant type) B but which instance of B serves can change from time to time." [] def: "b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} is_a: BFO:0000002 ! continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: IAO:0000112 "The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity." xsd:string property_value: IAO:0000112 "the pdf file on your laptop, the pdf file that is a copy thereof on my laptop" xsd:string property_value: IAO:0000112 "the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule." xsd:string property_value: IAO:0000602 "(iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001] " xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000034 name: function is_a: BFO:0000016 ! disposition [Term] id: BFO:0000040 name: material entity 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: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: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: CARO:0000000 name: anatomical entity def: "A part of a multicellular organism that is either an immaterial entity or a material entity with granularity above the level of a protein complex. Or, a substance produced by a multicellular organism with granularity above the level of a protein complex." [] is_a: BFO:0000040 ! material entity is_a: CARO:0030000 ! biological entity disjoint_from: IDO:0000528 ! pathogen property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000003 name: connected anatomical structure is_a: CARO:0000006 ! material anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0000006 name: material anatomical entity is_a: CARO:0000000 ! anatomical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/caro.owl [Term] id: CARO:0030000 name: biological entity is_a: BFO:0000004 ! independent continuant [Term] id: CHEBI:100147 name: nalidixic acid namespace: chebi_ontology alt_id: CHEBI:7456 def: "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species." [] subset: 3_STAR synonym: "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure" RELATED [ChemIDplus] synonym: "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL] synonym: "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one" RELATED [ChemIDplus] synonym: "acide nalidixique" RELATED INN [ChemIDplus] synonym: "acido nalidixico" RELATED INN [ChemIDplus] synonym: "acidum nalidixicum" RELATED INN [ChemIDplus] synonym: "NALIDIXIC ACID" EXACT [ChEMBL] synonym: "Nalidixic acid" EXACT [KEGG_COMPOUND] synonym: "nalidixic acid" RELATED INN [ChemIDplus] xref: CAS:389-08-2 {source="ChemIDplus"} xref: CAS:389-08-2 {source="KEGG COMPOUND"} xref: Drug_Central:1875 {source="DrugCentral"} xref: DrugBank:DB00779 xref: KEGG:C05079 xref: KEGG:D00183 xref: LINCS:LSM-5590 xref: Patent:BE612258 xref: Patent:US3590036 xref: PDBeChem:NIX xref: PMID:11321869 {source="Europe PMC"} xref: PMID:12002106 {source="Europe PMC"} xref: PMID:12399485 {source="Europe PMC"} xref: PMID:12702698 {source="Europe PMC"} xref: PMID:14107587 {source="Europe PMC"} xref: PMID:16107187 {source="Europe PMC"} xref: PMID:16423473 {source="Europe PMC"} xref: PMID:16667857 {source="Europe PMC"} xref: PMID:16803589 {source="Europe PMC"} xref: PMID:17132068 {source="Europe PMC"} xref: PMID:17631104 {source="Europe PMC"} xref: PMID:18788798 {source="Europe PMC"} xref: PMID:19071706 {source="Europe PMC"} xref: PMID:28166217 {source="Europe PMC"} xref: Reaxys:750515 {source="Reaxys"} xref: VSDB:1880 xref: Wikipedia:Nalidixic_Acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:73537 ! 1,8-naphthyridine derivative is_a: CHEBI:86324 ! quinolone antibiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: is_conjugate_acid_of CHEBI:62070 ! nalidixic acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H12N2O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MHWLWQUZZRMNGJ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "232.23530" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "232.08479" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12" xsd:string [Term] id: CHEBI: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:10023 name: voriconazole namespace: chebi_ontology alt_id: CHEBI:127308 def: "A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4." [] subset: 3_STAR synonym: "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol" EXACT IUPAC_NAME [IUPAC] synonym: "(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChemIDplus] synonym: "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" RELATED [ChEBI] synonym: "VCZ" RELATED [DrugBank] synonym: "Vfend" RELATED BRAND_NAME [ChEBI] synonym: "voriconazol" RELATED INN [WHO_MedNet] synonym: "voriconazole" EXACT [UniProt] synonym: "voriconazole" RELATED INN [WHO_MedNet] synonym: "voriconazole" RELATED INN [ChemIDplus] synonym: "voriconazolum" RELATED INN [WHO_MedNet] xref: Beilstein:7694998 {source="Beilstein"} xref: CAS:137234-62-9 {source="KEGG DRUG"} xref: CAS:137234-62-9 {source="ChemIDplus"} xref: CAS:137234-62-9 {source="KEGG COMPOUND"} xref: CAS:137234-62-9 {source="DrugBank"} xref: Drug_Central:2846 {source="DrugCentral"} xref: DrugBank:DB00582 xref: KEGG:C07622 xref: KEGG:D00578 xref: LINCS:LSM-5244 xref: Patent:EP440372 xref: Patent:US5278175 xref: PMID:12940129 {source="Europe PMC"} xref: PMID:22718362 {source="Europe PMC"} xref: PMID:23392902 {source="Europe PMC"} xref: PMID:23527908 {source="Europe PMC"} xref: PMID:23766489 {source="Europe PMC"} xref: PMID:24102553 {source="Europe PMC"} xref: Wikipedia:Voriconazole is_a: CHEBI:26878 ! tertiary alcohol is_a: CHEBI:38582 ! difluorobenzene is_a: CHEBI:39447 ! pyrimidines is_a: CHEBI:87071 ! conazole antifungal drug is_a: CHEBI:87101 ! triazole antifungal drug relationship: has_role CHEBI:50183 ! P450 inhibitor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H14F3N5O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BCEHBSKCWLPMDN-MGPLVRAMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "349.31050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "349.11504" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" 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:102484 name: sulfisoxazole namespace: chebi_ontology alt_id: CHEBI:9343 def: "A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms." [] subset: 3_STAR synonym: "3,4-Dimethyl-5-sulfanilamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulfonamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulphanilamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulphonamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethylisoxazole-5-sulfanilamide" RELATED [ChemIDplus] synonym: "3,4-Dimethylisoxazole-5-sulphanilamide" RELATED [ChemIDplus] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide" RELATED [NIST_Chemistry_WebBook] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide" RELATED [ChemIDplus] synonym: "4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-Sulfanilamido-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-Sulphanilamido-3,4-dimethyl-isoxazole" RELATED [ChemIDplus] synonym: "N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide" RELATED [ChemIDplus] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide" RELATED [ChemIDplus] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide" RELATED [ChemIDplus] synonym: "Sulfadimethylisoxazole" RELATED [DrugBank] synonym: "Sulfafurazol" RELATED [DrugBank] synonym: "sulfafurazole" RELATED INN [KEGG_DRUG] synonym: "sulfafurazolum" RELATED INN [ChemIDplus] synonym: "Sulfaisoxazole" RELATED [DrugBank] synonym: "Sulfasoxazole" RELATED [DrugBank] synonym: "Sulfisonazole" RELATED [DrugBank] synonym: "Sulfisoxasole" RELATED [DrugBank] synonym: "Sulfisoxazol" RELATED [DrugBank] synonym: "Sulfofurazole" RELATED [DrugBank] synonym: "Sulphadimethylisoxazole" RELATED [NIST_Chemistry_WebBook] synonym: "Sulphafurazol" RELATED [DrugBank] synonym: "Sulphafurazole" RELATED [DrugBank] synonym: "Sulphaisoxazole" RELATED [DrugBank] synonym: "Sulphisoxazol" RELATED [DrugBank] synonym: "Sulphofurazole" RELATED [DrugBank] xref: Beilstein:263871 {source="Beilstein"} xref: CAS:127-69-5 {source="ChemIDplus"} xref: CAS:127-69-5 {source="NIST Chemistry WebBook"} xref: Drug_Central:2529 {source="DrugCentral"} xref: DrugBank:DB00263 xref: Gmelin:864477 {source="Gmelin"} xref: KEGG:C07318 xref: KEGG:D00450 xref: LINCS:LSM-3120 xref: Patent:US2430094 xref: PMID:1861917 {source="Europe PMC"} xref: PMID:4960234 {source="Europe PMC"} xref: PMID:7356572 {source="Europe PMC"} xref: Wikipedia:Sulfisoxazole is_a: CHEBI:55373 ! isoxazoles is_a: CHEBI:87228 ! sulfonamide antibiotic relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:36047 ! antibacterial drug 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 "C11H13N3O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NHUHCSRWZMLRLA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.30400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.06776" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C" xsd:string [Term] id: CHEBI:10545 name: electron namespace: chebi_ontology def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] subset: 3_STAR synonym: "beta" RELATED [IUPAC] synonym: "beta(-)" RELATED [ChEBI] synonym: "beta-particle" RELATED [IUPAC] synonym: "e" RELATED [IUPAC] synonym: "e(-)" RELATED [UniProt] synonym: "e-" RELATED [KEGG_COMPOUND] synonym: "electron" EXACT [KEGG_COMPOUND] synonym: "electron" EXACT IUPAC_NAME [IUPAC] synonym: "electron" EXACT [ChEBI] synonym: "Elektron" RELATED [ChEBI] synonym: "negatron" RELATED [IUPAC] xref: KEGG:C05359 xref: PMID:21614077 {source="Europe PMC"} xref: Wikipedia:Electron is_a: CHEBI:36338 ! lepton property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "0.000548579903" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "0.0" xsd:string [Term] id: CHEBI:10642 name: scyllo-inositol namespace: chebi_ontology alt_id: CHEBI:26614 subset: 3_STAR synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC] synonym: "Cocositol" RELATED [NIST_Chemistry_WebBook] synonym: "Quercinitol" RELATED [ChemIDplus] synonym: "Scyllitol" RELATED [ChemIDplus] synonym: "scyllo-Inositol" EXACT [KEGG_COMPOUND] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "scyllo-inositol" EXACT [UniProt] xref: Beilstein:2206312 {source="Beilstein"} xref: CAS:488-59-5 {source="ChemIDplus"} xref: CAS:488-59-5 {source="NIST Chemistry WebBook"} xref: CAS:488-59-5 {source="KEGG COMPOUND"} xref: Gmelin:561300 {source="Gmelin"} xref: KEGG:C06153 xref: PMID:24352657 {source="Europe PMC"} xref: Reaxys:2206312 {source="Reaxys"} is_a: CHEBI:24848 ! inositol relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-CDRYSYESSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:130181 name: calmodulin antagonist namespace: chebi_ontology def: "An antagonist that interferes with the action of the calcium-binding messenger protein calmodulin." [] subset: 3_STAR xref: PMID:26717596 {source="Europe PMC"} is_a: CHEBI:48706 ! antagonist [Term] id: CHEBI:131604 name: Mycoplasma genitalium metabolite namespace: chebi_ontology def: "Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium." [] subset: 3_STAR synonym: "Mycoplasma genitalium metabolites" RELATED [ChEBI] is_a: CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:131605 name: dicarboxylic acid monoester(1-) namespace: chebi_ontology def: "A carboxylic acid anion resulting from the deprotonation of the carboxy group of a dicarboxylic acid monoester." [] subset: 3_STAR is_a: CHEBI:29067 ! carboxylic acid anion relationship: is_conjugate_base_of CHEBI:36244 ! dicarboxylic acid monoester [Term] id: CHEBI:131609 name: pneumocandin B0 namespace: chebi_ontology def: "An echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin." [] subset: 3_STAR synonym: "(10R,12S)-N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide" EXACT IUPAC_NAME [IUPAC] synonym: "L 688,786" RELATED [ChemIDplus] synonym: "L-688,786" RELATED [ChemIDplus] synonym: "L-688786" RELATED [ChemIDplus] synonym: "pneumocandin B(0)" RELATED [ChemIDplus] synonym: "pneumocardin B(0)" RELATED [ChemIDplus] xref: CAS:135575-42-7 {source="ChemIDplus"} xref: PMID:24086376 {source="Europe PMC"} xref: PMID:24270605 {source="Europe PMC"} xref: PMID:25527531 {source="Europe PMC"} xref: Reaxys:9316734 {source="Reaxys"} xref: Wikipedia:Pneumocandin_Bo is_a: CHEBI:24613 ! homodetic cyclic peptide is_a: CHEBI:57248 ! echinocandin relationship: has_role CHEBI:76946 ! fungal metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C50H80N8O17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DQXPFAADCTZLNL-FXDJFZINSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1065.216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1064.56414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]" xsd:string [Term] id: CHEBI:131871 name: hydroxy polyunsaturated fatty acid anion namespace: chebi_ontology def: "Any polyunsaturated fatty acid anion carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "a hydroxy polyunsaturated fatty acid" RELATED [UniProt] synonym: "hydroxy polyunsaturated fatty acid anions" RELATED [ChEBI] synonym: "hydroxy PUFA" RELATED [SUBMITTER] is_a: CHEBI:59835 ! hydroxy fatty acid anion is_a: CHEBI:76567 ! polyunsaturated fatty acid anion relationship: is_conjugate_base_of CHEBI:140345 ! hydroxy polyunsaturated fatty acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHO3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "61.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.99257" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O*C([O-])=O" xsd:string [Term] id: CHEBI:131927 name: dicarboxylic acids and O-substituted derivatives namespace: chebi_ontology def: "A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens." [] subset: 3_STAR synonym: "dicarboxylic acids and derivatives" RELATED [ChEBI] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:132130 name: hydroxyquinone namespace: chebi_ontology def: "Any quinone in which one or more of the carbons making up the quinone moiety is substituted by a hydroxy group." [] subset: 3_STAR synonym: "hydroxyquinones" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:132142 name: 1,4-naphthoquinones namespace: chebi_ontology def: "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring." [] subset: 3_STAR is_a: CHEBI:25481 ! naphthoquinone is_a: CHEBI:25830 ! p-quinones [Term] id: CHEBI:132155 name: hydroxynaphthoquinone namespace: chebi_ontology def: "Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxynaphthoquinones" RELATED [ChEBI] xref: Wikipedia:Hydroxynaphthoquinone is_a: CHEBI:132130 ! hydroxyquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132157 name: hydroxy-1,4-naphthoquinone namespace: chebi_ontology def: "Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy-1,4-naphthoquinones" RELATED [ChEBI] is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: CHEBI:132155 ! hydroxynaphthoquinone [Term] id: CHEBI: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: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:133011 name: oxytetracycline zwitterion namespace: chebi_ontology def: "A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3." [] subset: 3_STAR synonym: "(1S,4aS,11S,11aR,12S,12aR)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC] synonym: "oxytetracycline" RELATED [UniProt] xref: MetaCyc:CPD-19255 is_a: CHEBI:144644 ! a tetracycline zwitterion is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:27701 ! oxytetracycline property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H24N2O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWVCMVBTMGNXQD-PXOLEDIWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "460.435" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "460.14818" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]" xsd:string [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:133598 name: chlortetracycline(1-) namespace: chebi_ontology def: "An organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.)." [] subset: 3_STAR synonym: "(5S,5aS,6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylazaniumyl)-5,10a,11-trihydroxy-5-methyl-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracene-1,8-bis(olate)" EXACT IUPAC_NAME [IUPAC] synonym: "7-chlorotetracycline" RELATED [UniProt] xref: MetaCyc:CPD-19258 is_a: CHEBI:25696 ! organic anion relationship: is_conjugate_base_of CHEBI:27644 ! chlortetracycline property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H22ClN2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYDMQBQPVICBEU-XRNKAMNCSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "477.872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "477.10702" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]" xsd:string [Term] id: CHEBI:133833 name: benznidazole namespace: chebi_ontology def: "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease." [] subset: 3_STAR synonym: "2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide" RELATED [ChemIDplus] synonym: "benznidazol" RELATED INN [ChemIDplus] synonym: "benznidazole" RELATED INN [ChemIDplus] synonym: "benznidazole" RELATED INN [KEGG_DRUG] synonym: "benznidazolum" RELATED INN [ChemIDplus] synonym: "N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "N-Benzyl-2-nitroimidazol-1-yl-acetamide" RELATED [ChemIDplus] synonym: "N-Benzyl-2-nitroimidazole-1-acetamide" RELATED [ChemIDplus] xref: Beilstein:551486 {source="ChemIDplus"} xref: CAS:22994-85-0 {source="ChemIDplus"} xref: CAS:22994-85-0 {source="KEGG DRUG"} xref: Drug_Central:322 {source="DrugCentral"} xref: KEGG:D02489 xref: PMID:26760092 {source="Europe PMC"} xref: PMID:26760093 {source="Europe PMC"} xref: PMID:26760094 {source="Europe PMC"} xref: PMID:26760095 {source="Europe PMC"} xref: PMID:26974551 {source="Europe PMC"} xref: PMID:26982179 {source="Europe PMC"} xref: PMID:27001816 {source="Europe PMC"} xref: PMID:27067322 {source="Europe PMC"} xref: PMID:27158908 {source="Europe PMC"} xref: PMID:27161638 {source="Europe PMC"} xref: PMID:27223650 {source="Europe PMC"} xref: PMID:27246447 {source="Europe PMC"} xref: PMID:27376278 {source="Europe PMC"} xref: PMID:27487264 {source="Europe PMC"} xref: PMID:27488437 {source="Europe PMC"} xref: PMID:27550362 {source="Europe PMC"} xref: PMID:27619190 {source="Europe PMC"} xref: PMID:27688600 {source="Europe PMC"} xref: Reaxys:551486 {source="Reaxys"} xref: Wikipedia:Benznidazole is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35716 ! C-nitro compound relationship: has_role CHEBI:35820 ! antiprotozoal drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H12N4O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CULUWZNBISUWAS-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "260.249" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "260.09094" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O" xsd:string [Term] id: CHEBI:134179 name: volatile organic compound namespace: chebi_ontology def: "Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa." [] subset: 3_STAR synonym: "VOC" RELATED [ChEBI] synonym: "VOCs" RELATED [ChEBI] synonym: "volatile organic compounds" RELATED [ChEBI] xref: Wikipedia:Volatile_organic_compound is_a: CHEBI:72695 ! organic molecule [Term] id: CHEBI:135928 name: doripenem namespace: chebi_ontology subset: 2_STAR synonym: "doribax" RELATED [DrugCentral] synonym: "doripenem hydrate" RELATED [DrugCentral] xref: CAS:148016-81-3 {source="DrugCentral"} xref: Drug_Central:4149 {source="DrugCentral"} xref: HMDB:HMDB0041883 is_a: CHEBI:46633 ! carbapenems property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C15H24N4O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVAACINZEOAHHE-VFZPANTDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "420.507" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "420.11373" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)CNS(N)(=O)=O)=C(N2C1=O)C(O)=O" xsd:string [Term] id: CHEBI:13643 name: glycol namespace: chebi_ontology def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." [] subset: 3_STAR synonym: "glycols" EXACT IUPAC_NAME [IUPAC] synonym: "Glykol" RELATED [ChEBI] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:136622 name: aci-nitro compound namespace: chebi_ontology def: "Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds." [] subset: 3_STAR synonym: "aci-nitro compounds" RELATED [ChEBI] synonym: "oxime N-oxide" RELATED [ChEBI] synonym: "oxime N-oxides" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_functional_parent CHEBI:25750 ! oxime relationship: is_tautomer_of CHEBI:35716 ! C-nitro compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNO2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.024" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.00073" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)(=[N+](O)[O-])*" xsd:string [Term] id: CHEBI:136651 name: S100 calcium-binding protein B inhibitor namespace: chebi_ontology def: "Any inhibitor of S100 calcium-binding protein B." [] subset: 3_STAR synonym: "S100 calcium-binding protein B inhibitors" RELATED [ChEBI] synonym: "S100B inhibitor" RELATED [ChEBI] synonym: "S100B inhibitors" RELATED [ChEBI] xref: Wikipedia:S100B is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:136859 name: pro-agent namespace: chebi_ontology def: "A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent." [] subset: 3_STAR synonym: "pro-agents" RELATED [ChEBI] synonym: "proagent" RELATED [ChEBI] synonym: "proagents" RELATED [ChEBI] xref: PMID:26449612 {source="Europe PMC"} is_a: CHEBI:33232 ! application [Term] id: CHEBI:137419 name: secondary ammonium ion namespace: chebi_ontology def: "An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3." [] subset: 3_STAR synonym: "a secondary amine" RELATED [UniProt] synonym: "secondary amine(1+)" RELATED [ChEBI] xref: MetaCyc:Secondary-Amines is_a: CHEBI:25697 ! organic cation is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:32863 ! secondary amine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2NR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "16.023" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "16.01872" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*[NH+](*)[H]" xsd:string [Term] id: CHEBI:137598 name: 4-aminosalicylate(1-) namespace: chebi_ontology def: "An aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3." [] subset: 3_STAR synonym: "4-aminosalicylate" RELATED [UniProt] xref: MetaCyc:CPD-8817 xref: PMID:23118010 {source="SUBMITTER"} xref: Reaxys:3906055 {source="Reaxys"} is_a: CHEBI:22494 ! aminobenzoate is_a: CHEBI:24675 ! hydroxybenzoate relationship: has_functional_parent CHEBI:30762 ! salicylate relationship: is_conjugate_base_of CHEBI:27565 ! 4-aminosalicylic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WUBBRNOQWQTFEX-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "152.128" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.03532" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(N)C=C(O)C(C([O-])=O)=C1" xsd:string [Term] id: CHEBI:137982 name: tertiary ammonium ion namespace: chebi_ontology def: "An organic cation obtained by protonation of the amino group of any tertiary amino compound." [] subset: 3_STAR synonym: "a tertiary amine" RELATED [UniProt] synonym: "tertiary amine(1+)" RELATED [ChEBI] synonym: "tertiary ammonium ions" RELATED [ChEBI] is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:50996 ! tertiary amino compound property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HNR3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.015" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.01090" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH+](*)(*)*" xsd:string [Term] id: CHEBI:138015 name: endocrine disruptor namespace: chebi_ontology def: "Any compound that can disrupt the functions of the endocrine (hormone) system" [] subset: 3_STAR synonym: "endocrine disrupting chemical" RELATED [ChEBI] synonym: "endocrine disrupting chemicals" RELATED [ChEBI] synonym: "endocrine disrupting compound" RELATED [ChEBI] synonym: "endocrine disrupting compounds" RELATED [ChEBI] synonym: "endocrine disruptors" RELATED [ChEBI] synonym: "endocrine-disrupting chemical" RELATED [ChEBI] synonym: "endocrine-disrupting chemicals" RELATED [ChEBI] synonym: "hormonally active agent" RELATED [ChEBI] synonym: "hormonally active agents" RELATED [ChEBI] xref: PMID:27929035 {source="Europe PMC"} xref: PMID:28356401 {source="Europe PMC"} xref: PMID:28526231 {source="Europe PMC"} xref: Wikipedia:Endocrine_disruptor is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI: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:138675 name: gas molecular entity namespace: chebi_ontology def: "Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa)." [] subset: 3_STAR synonym: "gas molecular entities" RELATED [ChEBI] synonym: "gaseous molecular entities" RELATED [ChEBI] synonym: "gaseous molecular entity" RELATED [ChEBI] xref: Wikipedia:https\://en.wikipedia.org/wiki/Gas is_a: CHEBI:33579 ! main group molecular entity [Term] id: CHEBI:138856 name: oxolinic acid namespace: chebi_ontology alt_id: CHEBI:44731 alt_id: CHEBI:7848 def: "A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry." [] subset: 3_STAR synonym: "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid" RELATED [ChemIDplus] synonym: "5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid" RELATED [ChemIDplus] synonym: "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide oxolinique" RELATED INN [ChemIDplus] synonym: "acido oxolinico" RELATED INN [WHO_MedNet] synonym: "acidum oxolinicum" RELATED INN [ChemIDplus] synonym: "OA" RELATED [KEGG_DRUG] synonym: "oxolinic acid" RELATED INN [KEGG_DRUG] synonym: "oxolinic acid" RELATED INN [WHO_MedNet] xref: Beilstein:620635 {source="Beilstein"} xref: CAS:14698-29-4 {source="ChemIDplus"} xref: CAS:14698-29-4 {source="KEGG COMPOUND"} xref: Drug_Central:2024 {source="DrugCentral"} xref: Gmelin:2609419 {source="Gmelin"} xref: KEGG:C11342 xref: KEGG:D02301 xref: LINCS:LSM-5811 xref: Patent:US3287458 xref: PDBeChem:OXI xref: PMID:1245092 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:19596082 {source="Europe PMC"} xref: PMID:20151406 {source="Europe PMC"} xref: PMID:22670590 {source="Europe PMC"} xref: PMID:23353085 {source="Europe PMC"} xref: PMID:23773949 {source="Europe PMC"} xref: PMID:23816421 {source="Europe PMC"} xref: PMID:26678217 {source="Europe PMC"} xref: PMID:26920300 {source="Europe PMC"} xref: PMID:29438107 {source="Europe PMC"} xref: PMID:4616804 {source="Europe PMC"} xref: Reaxys:620635 {source="Reaxys"} xref: VSDB:1879 xref: Wikipedia:Oxolinic_acid is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:86324 ! quinolone antibiotic relationship: has_role CHEBI:23924 ! enzyme inhibitor relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59066 ! oxolinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C13H11NO5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KYGZCKSPAKDVKC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "261.23010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "261.06372" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12" xsd:string [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: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:140190 name: calcium-dependent antibiotics namespace: chebi_ontology def: "Any antimicrobial agent whose activity is dependent on the presence of calcium ions." [] subset: 3_STAR synonym: "Ca(2+)-dependent antibiotic" RELATED [ChEBI] synonym: "Ca(2+)-dependent antibiotics" RELATED [ChEBI] synonym: "Ca-dependent antibiotic" RELATED [ChEBI] synonym: "Ca-dependent antibiotics" RELATED [ChEBI] synonym: "calcium-dependent antibiotic" RELATED [ChEBI] xref: PMID:18489906 {source="Europe PMC"} xref: PMID:22711659 {source="Europe PMC"} xref: PMID:29108098 {source="Europe PMC"} xref: PMID:29434326 {source="Europe PMC"} is_a: CHEBI:33281 ! antimicrobial agent [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:140921 name: Hedgehog signaling pathway inhibitor namespace: chebi_ontology def: "Any pathway inhibitor that inhibits the Hedgehog signalling pathway." [] subset: 3_STAR synonym: "Hedgehog pathway inhibitor" RELATED [ChEBI] synonym: "Hedgehog pathway inhibitors" RELATED [ChEBI] synonym: "Hedgehog signaling pathway inhibitors" RELATED [ChEBI] xref: Wikipedia:Hedgehog_pathway_inhibitors is_a: CHEBI:76932 ! pathway inhibitor [Term] id: CHEBI:140922 name: glioma-associated oncogene inhibitor namespace: chebi_ontology def: "An inhibitor of any of the glioma-associated oncogene (GLI) proteins." [] subset: 3_STAR synonym: "GLI inhibitor" RELATED [ChEBI] synonym: "GLI inhibitors" RELATED [ChEBI] synonym: "glioma-associated oncogene inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor [Term] id: CHEBI:141153 name: quinone outside inhibitor namespace: chebi_ontology def: "A mitochondrial cytochrome-bc1 complex inhibitor that acts at the Quinone 'outer' (Qo) binding site of the cytochrome-bc1 complex." [] subset: 3_STAR synonym: "Qo inhibitor" RELATED [ChEBI] synonym: "Qo inhibitors" RELATED [ChEBI] synonym: "QOI" RELATED [ChEBI] synonym: "QOIs" RELATED [ChEBI] synonym: "quinone outside inhibitors" RELATED [ChEBI] xref: Wikipedia:QoI is_a: CHEBI:24127 ! fungicide is_a: CHEBI:38499 ! mitochondrial cytochrome-bc1 complex inhibitor [Term] id: CHEBI: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: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:142708 name: tigecycline(1+) namespace: chebi_ontology def: "An ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3." [] subset: 3_STAR synonym: "(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate" EXACT IUPAC_NAME [IUPAC] synonym: "tigecycline" RELATED [UniProt] xref: MetaCyc:CPD-19260 {source="WebElements"} xref: PMID:16128584 {source="SUBMITTER"} is_a: CHEBI:35274 ! ammonium ion derivative relationship: is_conjugate_acid_of CHEBI:149836 ! tigecycline property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H40N5O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPZLLRFZJZRHSY-HJYUBDRYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "586.658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "586.28714" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O" 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: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:145790 name: mupirocin(1-) namespace: chebi_ontology def: "A monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3." [] subset: 3_STAR synonym: "9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:7025 ! mupirocin property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H43O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MINDHVHHQZYEEK-HBBNESRFSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "499.622" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "499.29126" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@H]1([C@@H]([C@H](CO[C@H]1C\\C(=C\\C(OCCCCCCCCC([O-])=O)=O)\\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O" xsd:string [Term] id: CHEBI:146260 name: spectinomycin(1+) namespace: chebi_ontology def: "A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups." [] subset: 3_STAR synonym: "spectinomycin" RELATED [UniProt] is_a: CHEBI:137419 ! secondary ammonium ion relationship: is_conjugate_acid_of CHEBI:9215 ! spectinomycin relationship: is_conjugate_base_of CHEBI:77315 ! spectinomycin(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H25N2O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UNFWWIHTNXNPBV-WXKVUWSESA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "333.360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "333.16563" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O" xsd:string [Term] id: CHEBI:146295 name: pyranobenzodioxin namespace: chebi_ontology def: "Any organic heterotricyclic compound whose core skeleton consists of a benzodioxin ring that is ortho-fused to a pyran ring." [] subset: 3_STAR synonym: "pyranobenzodioxins" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [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:149836 name: tigecycline namespace: chebi_ontology alt_id: CHEBI:29696 alt_id: CHEBI:473970 def: "Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms." [] subset: 3_STAR synonym: "(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus] synonym: "(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:220620-09-7 {source="ChemIDplus"} xref: CAS:220620-09-7 {source="KEGG COMPOUND"} xref: Drug_Central:2661 {source="DrugCentral"} xref: DrugBank:DB00560 xref: KEGG:C12012 xref: KEGG:D01079 xref: PMID:17194827 {source="ChEMBL"} xref: PMID:17210772 {source="ChEMBL"} xref: PMID:17220399 {source="ChEMBL"} xref: PMID:17307973 {source="ChEMBL"} xref: PMID:17353238 {source="ChEMBL"} xref: PMID:17353249 {source="ChEMBL"} xref: Reaxys:8379453 {source="Reaxys"} is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_base_of CHEBI:142708 ! tigecycline(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C29H39N5O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPZLLRFZJZRHSY-HJYUBDRYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "585.64870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "585.27986" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C" 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: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: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: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:15366 name: acetic acid namespace: chebi_ontology alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple monocarboxylic acid containing two carbons." [] subset: 3_STAR synonym: "ACETIC ACID" EXACT [PDBeChem] synonym: "Acetic acid" EXACT [KEGG_COMPOUND] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide acetique" RELATED [ChemIDplus] synonym: "AcOH" RELATED [ChEBI] synonym: "CH3-COOH" RELATED [IUPAC] synonym: "CH3CO2H" RELATED [ChEBI] synonym: "E 260" RELATED [ChEBI] synonym: "E-260" RELATED [ChEBI] synonym: "E260" RELATED [ChEBI] synonym: "Essigsaeure" RELATED [ChEBI] synonym: "Ethanoic acid" RELATED [KEGG_COMPOUND] synonym: "ethoic acid" RELATED [ChEBI] synonym: "Ethylic acid" RELATED [ChemIDplus] synonym: "HOAc" RELATED [ChEBI] synonym: "INS No. 260" RELATED [ChEBI] synonym: "MeCO2H" RELATED [ChEBI] synonym: "MeCOOH" RELATED [ChEBI] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus] xref: Beilstein:506007 {source="Beilstein"} xref: CAS:64-19-7 {source="ChemIDplus"} xref: CAS:64-19-7 {source="NIST Chemistry WebBook"} xref: CAS:64-19-7 {source="KEGG COMPOUND"} xref: Drug_Central:4211 {source="DrugCentral"} xref: Gmelin:1380 {source="Gmelin"} xref: HMDB:HMDB0000042 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 {source="LIPID MAPS"} xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 {source="Europe PMC"} xref: PMID:15107950 {source="Europe PMC"} xref: PMID:16630552 {source="Europe PMC"} xref: PMID:16774200 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:19416101 {source="Europe PMC"} xref: PMID:19469536 {source="Europe PMC"} xref: PMID:22153255 {source="Europe PMC"} xref: PMID:22173419 {source="Europe PMC"} xref: PPDB:1333 xref: Reaxys:506007 {source="Reaxys"} xref: Wikipedia:Acetic_acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:64049 ! food acidity regulator relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:30089 ! acetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTBSBXVTEAMEQO-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.05200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.02113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)=O" xsd:string [Term] id: CHEBI:15369 name: actinomycin namespace: chebi_ontology alt_id: CHEBI:13723 alt_id: CHEBI:22220 alt_id: CHEBI:2445 def: "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides." [] subset: 3_STAR synonym: "Actinomycin" EXACT [KEGG_COMPOUND] synonym: "actinomycins" RELATED [ChEBI] xref: CAS:1402-38-6 {source="KEGG COMPOUND"} xref: CAS:1402-38-6 {source="ChemIDplus"} xref: KEGG:C01775 is_a: CHEBI:23239 ! chromopeptide [Term] id: CHEBI:15693 name: aldose namespace: chebi_ontology alt_id: CHEBI:13755 alt_id: CHEBI:22305 alt_id: CHEBI:2561 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] subset: 3_STAR synonym: "Aldose" EXACT [KEGG_COMPOUND] synonym: "aldoses" RELATED [ChEBI] synonym: "an aldose" RELATED [UniProt] xref: KEGG:C01370 xref: Wikipedia:Aldose is_a: CHEBI:35381 ! monosaccharide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4O2(CH2O)n" xsd:string [Term] id: CHEBI:15705 name: L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:13072 alt_id: CHEBI:13243 alt_id: CHEBI:13797 alt_id: CHEBI:21224 alt_id: CHEBI:6175 def: "Any alpha-amino acid having L-configuration at the alpha-carbon." [] subset: 3_STAR synonym: "L-2-Amino acid" RELATED [KEGG_COMPOUND] synonym: "L-alpha-amino acid" EXACT [IUPAC] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-amino acids" RELATED [ChEBI] synonym: "L-Amino acid" RELATED [KEGG_COMPOUND] xref: KEGG:C00151 is_a: CHEBI:33704 ! alpha-amino acid relationship: is_conjugate_acid_of CHEBI:59814 ! L-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59869 ! L-alpha-amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.05870" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@@H]([*])C(O)=O" xsd:string [Term] id: CHEBI:15734 name: primary alcohol namespace: chebi_ontology alt_id: CHEBI:13676 alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:57489 alt_id: CHEBI:8406 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] subset: 3_STAR synonym: "1-Alcohol" RELATED [KEGG_COMPOUND] synonym: "a primary alcohol" RELATED [UniProt] synonym: "Primary alcohol" EXACT [KEGG_COMPOUND] synonym: "primary alcohols" RELATED [ChEBI] xref: KEGG:C00226 is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.034" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(O)([H])[H]" xsd:string [Term] id: CHEBI: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: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:15940 name: nicotinic acid namespace: chebi_ontology alt_id: CHEBI:25538 alt_id: CHEBI:44319 alt_id: CHEBI:7559 def: "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group." [] subset: 3_STAR synonym: "3-carboxylpyridine" RELATED [ChemIDplus] synonym: "3-carboxypyridine" RELATED [NIST_Chemistry_WebBook] synonym: "3-pyridinecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Pyridylcarboxylic acid" RELATED [HMDB] synonym: "acide nicotinique" RELATED INN [WHO_MedNet] synonym: "acido nicotinico" RELATED INN [WHO_MedNet] synonym: "acidum nicotinicum" RELATED INN [WHO_MedNet] synonym: "anti-pellagra vitamin" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxylic acid" RELATED [ChEBI] synonym: "m-pyridinecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Niacin" RELATED [KEGG_COMPOUND] synonym: "Niacor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Niaspan" RELATED BRAND_NAME [KEGG_DRUG] synonym: "NICOTINIC ACID" EXACT [PDBeChem] synonym: "Nicotinic acid" EXACT [KEGG_COMPOUND] synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nicotinic acid" RELATED INN [WHO_MedNet] synonym: "Nicotinsaure" RELATED [ChemIDplus] synonym: "Nikotinsaeure" RELATED [ChEBI] synonym: "P.P. factor" RELATED [NIST_Chemistry_WebBook] synonym: "pellagra preventive factor" RELATED [NIST_Chemistry_WebBook] synonym: "PP factor" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-beta-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "pyridine-carboxylique-3" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChEBI] xref: AGR:IND607088605 {source="Europe PMC"} xref: Beilstein:109591 {source="Beilstein"} xref: CAS:59-67-6 {source="KEGG COMPOUND"} xref: CAS:59-67-6 {source="ChemIDplus"} xref: CAS:59-67-6 {source="NIST Chemistry WebBook"} xref: Chemspider:913 xref: Drug_Central:2835 {source="DrugCentral"} xref: DrugBank:DB00627 xref: FooDB:FDB001014 xref: Gmelin:3340 {source="Gmelin"} xref: HMDB:HMDB0001488 xref: KEGG:C00253 xref: KEGG:D00049 xref: KNApSAcK:C00000208 xref: LINCS:LSM-4676 xref: MetaCyc:NIACINE xref: PDBeChem:NIO xref: PMID:10540864 {source="Europe PMC"} xref: PMID:113218 {source="Europe PMC"} xref: PMID:12563315 {source="Europe PMC"} xref: PMID:12789870 {source="Europe PMC"} xref: PMID:135660 {source="Europe PMC"} xref: PMID:14550884 {source="Europe PMC"} xref: PMID:15037193 {source="Europe PMC"} xref: PMID:15183629 {source="Europe PMC"} xref: PMID:15205990 {source="Europe PMC"} xref: PMID:15311728 {source="Europe PMC"} xref: PMID:15627518 {source="Europe PMC"} xref: PMID:15651982 {source="Europe PMC"} xref: PMID:16018787 {source="Europe PMC"} xref: PMID:16172771 {source="Europe PMC"} xref: PMID:16322787 {source="Europe PMC"} xref: PMID:16400392 {source="Europe PMC"} xref: PMID:16449845 {source="Europe PMC"} xref: PMID:16767301 {source="Europe PMC"} xref: PMID:16877271 {source="Europe PMC"} xref: PMID:16945375 {source="Europe PMC"} xref: PMID:18037924 {source="Europe PMC"} xref: PMID:182198 {source="Europe PMC"} xref: PMID:186078 {source="Europe PMC"} xref: PMID:18993152 {source="Europe PMC"} xref: PMID:18996527 {source="Europe PMC"} xref: PMID:19369827 {source="Europe PMC"} xref: PMID:19592242 {source="Europe PMC"} xref: PMID:19678716 {source="Europe PMC"} xref: PMID:19779335 {source="Europe PMC"} xref: PMID:20979384 {source="Europe PMC"} xref: PMID:21632263 {source="Europe PMC"} xref: PMID:22116693 {source="Europe PMC"} xref: PMID:22155410 {source="Europe PMC"} xref: PMID:22229411 {source="Europe PMC"} xref: PMID:22366213 {source="Europe PMC"} xref: PMID:22458880 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:24029555 {source="Europe PMC"} xref: PMID:24568240 {source="Europe PMC"} xref: PMID:24675661 {source="Europe PMC"} xref: PMID:24848081 {source="Europe PMC"} xref: PMID:24975217 {source="Europe PMC"} xref: PMID:25040591 {source="Europe PMC"} xref: PMID:25241762 {source="Europe PMC"} xref: PMID:25429652 {source="Europe PMC"} xref: PMID:32954525 {source="Europe PMC"} xref: PMID:33273654 {source="Europe PMC"} xref: PMID:33932650 {source="Europe PMC"} xref: PMID:34066686 {source="Europe PMC"} xref: PMID:34085526 {source="Europe PMC"} xref: PMID:34117670 {source="Europe PMC"} xref: PMID:4033386 {source="Europe PMC"} xref: PMID:4259917 {source="Europe PMC"} xref: PMID:582105 {source="Europe PMC"} xref: PMID:699281 {source="Europe PMC"} xref: PMID:7217784 {source="Europe PMC"} xref: PMID:7581845 {source="Europe PMC"} xref: PMID:8306147 {source="Europe PMC"} xref: PMID:8423912 {source="Europe PMC"} xref: PMID:8679452 {source="Europe PMC"} xref: PMID:9107536 {source="Europe PMC"} xref: Reaxys:109591 {source="Reaxys"} xref: Wikipedia:Niacin is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:26416 ! pyridine alkaloid is_a: CHEBI:26420 ! pyridinemonocarboxylic acid relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:35679 ! antilipemic drug relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: has_role CHEBI:84264 ! EC 3.5.1.19 (nicotinamidase) inhibitor relationship: is_conjugate_acid_of CHEBI:32544 ! nicotinate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H5NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PVNIIMVLHYAWGP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.10944" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.03203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)c1cccnc1" xsd:string [Term] id: CHEBI: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: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:16134 name: ammonia namespace: chebi_ontology alt_id: CHEBI:13405 alt_id: CHEBI:13406 alt_id: CHEBI:13407 alt_id: CHEBI:13771 alt_id: CHEBI:22533 alt_id: CHEBI:44269 alt_id: CHEBI:44284 alt_id: CHEBI:44404 alt_id: CHEBI:7434 def: "An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms." [] subset: 3_STAR synonym: "[NH3]" RELATED [MolBase] synonym: "AMMONIA" EXACT [PDBeChem] synonym: "Ammonia" EXACT [KEGG_COMPOUND] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC] synonym: "ammoniac" RELATED [ChEBI] synonym: "Ammoniak" RELATED [ChemIDplus] synonym: "amoniaco" RELATED [ChEBI] synonym: "azane" EXACT IUPAC_NAME [IUPAC] synonym: "NH3" RELATED [KEGG_COMPOUND] synonym: "NH3" RELATED [UniProt] synonym: "NH3" RELATED [IUPAC] synonym: "R-717" RELATED [ChEBI] synonym: "spirit of hartshorn" RELATED [ChemIDplus] xref: Beilstein:3587154 {source="Beilstein"} xref: CAS:7664-41-7 {source="ChemIDplus"} xref: CAS:7664-41-7 {source="NIST Chemistry WebBook"} xref: CAS:7664-41-7 {source="KEGG COMPOUND"} xref: Drug_Central:4625 {source="DrugCentral"} xref: Gmelin:79 {source="Gmelin"} xref: HMDB:HMDB0000051 xref: KEGG:C00014 xref: KEGG:D02916 xref: KNApSAcK:C00007267 xref: MetaCyc:AMMONIA xref: MolBase:930 xref: PDBeChem:NH3 xref: PMID:110589 {source="Europe PMC"} xref: PMID:11139349 {source="Europe PMC"} xref: PMID:11540049 {source="Europe PMC"} xref: PMID:11746427 {source="Europe PMC"} xref: PMID:11783653 {source="Europe PMC"} xref: PMID:13753780 {source="Europe PMC"} xref: PMID:14663195 {source="Europe PMC"} xref: PMID:15092448 {source="Europe PMC"} xref: PMID:15094021 {source="Europe PMC"} xref: PMID:15554424 {source="Europe PMC"} xref: PMID:15969015 {source="Europe PMC"} xref: PMID:16008360 {source="Europe PMC"} xref: PMID:16050680 {source="Europe PMC"} xref: PMID:16348008 {source="Europe PMC"} xref: PMID:16349403 {source="Europe PMC"} xref: PMID:16614889 {source="Europe PMC"} xref: PMID:16664306 {source="Europe PMC"} xref: PMID:16842901 {source="Europe PMC"} xref: PMID:17025297 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17569513 {source="Europe PMC"} xref: PMID:17737668 {source="Europe PMC"} xref: PMID:18670398 {source="Europe PMC"} xref: PMID:22002069 {source="Europe PMC"} xref: PMID:22081570 {source="Europe PMC"} xref: PMID:22088435 {source="Europe PMC"} xref: PMID:22100291 {source="Europe PMC"} xref: PMID:22130175 {source="Europe PMC"} xref: PMID:22150211 {source="Europe PMC"} xref: PMID:22240068 {source="Europe PMC"} xref: PMID:22290316 {source="Europe PMC"} xref: PMID:22342082 {source="Europe PMC"} xref: PMID:22385337 {source="Europe PMC"} xref: PMID:22443779 {source="Europe PMC"} xref: PMID:22560242 {source="Europe PMC"} xref: Reaxys:3587154 {source="Reaxys"} xref: Wikipedia:Ammonia is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59740 ! nucleophilic reagent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor relationship: has_role CHEBI:78433 ! refrigerant relationship: is_conjugate_acid_of CHEBI:29337 ! azanide relationship: is_conjugate_base_of CHEBI:28938 ! ammonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3N/h1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGZKDVFQNNGYKY-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.03056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.02655" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]N([H])[H]" xsd:string [Term] id: CHEBI:16136 name: hydrogen sulfide namespace: chebi_ontology alt_id: CHEBI:13356 alt_id: CHEBI:14414 alt_id: CHEBI:24639 alt_id: CHEBI:43058 alt_id: CHEBI:45489 alt_id: CHEBI:5787 def: "A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen." [] subset: 3_STAR synonym: "[SH2]" RELATED [MolBase] synonym: "acide sulfhydrique" RELATED [ChemIDplus] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen sulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC] synonym: "H2S" RELATED [IUPAC] synonym: "H2S" RELATED [KEGG_COMPOUND] synonym: "hydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen sulfide" EXACT [KEGG_COMPOUND] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen sulphide" RELATED [ChemIDplus] synonym: "Hydrogen-sulfide" RELATED [KEGG_COMPOUND] synonym: "hydrogene sulfure" RELATED [ChemIDplus] synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [KEGG_COMPOUND] synonym: "sulfure d'hydrogene" RELATED [ChEBI] xref: Beilstein:3535004 {source="Beilstein"} xref: CAS:7783-06-4 {source="NIST Chemistry WebBook"} xref: CAS:7783-06-4 {source="ChemIDplus"} xref: CAS:7783-06-4 {source="KEGG COMPOUND"} xref: Drug_Central:4260 {source="DrugCentral"} xref: Gmelin:303 {source="Gmelin"} xref: KEGG:C00283 xref: KNApSAcK:C00007266 xref: MolBase:1709 xref: PDBeChem:H2S xref: PMID:11788560 {source="Europe PMC"} xref: PMID:14654297 {source="Europe PMC"} xref: PMID:15003943 {source="Europe PMC"} xref: PMID:15607739 {source="Europe PMC"} xref: PMID:16446402 {source="Europe PMC"} xref: PMID:18098324 {source="Europe PMC"} xref: PMID:18524810 {source="Europe PMC"} xref: PMID:18948540 {source="Europe PMC"} xref: PMID:19695225 {source="Europe PMC"} xref: PMID:22004989 {source="Europe PMC"} xref: PMID:22378060 {source="Europe PMC"} xref: PMID:22448627 {source="Europe PMC"} xref: PMID:22473176 {source="Europe PMC"} xref: PMID:22486842 {source="Europe PMC"} xref: PMID:22520971 {source="Europe PMC"} xref: PMID:22787557 {source="Europe PMC"} xref: UM-BBD_compID:c0239 {source="UM-BBD"} xref: Wikipedia:Hydrogen_sulfide is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:33405 ! hydracid is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29919 ! hydrosulfide relationship: is_conjugate_base_of CHEBI:30488 ! sulfonium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2S/h1H2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RWSOTUBLDIXVET-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "34.08188" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "33.98772" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]S[H]" xsd:string [Term] id: CHEBI:16150 name: benzoate namespace: chebi_ontology alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "Benzenecarboxylate" RELATED [HMDB] synonym: "Benzeneformate" RELATED [HMDB] synonym: "Benzenemethanoate" RELATED [HMDB] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "benzoate" EXACT [UniProt] synonym: "benzoate anion" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Phenylcarboxylate" RELATED [HMDB] synonym: "Phenylformate" RELATED [HMDB] xref: Beilstein:1862486 {source="Beilstein"} xref: CAS:766-76-7 {source="NIST Chemistry WebBook"} xref: CAS:766-76-7 {source="ChemIDplus"} xref: Gmelin:2945 {source="Gmelin"} xref: HMDB:HMDB0001870 xref: KEGG:C00180 xref: MetaCyc:BENZOATE xref: Reaxys:1862486 {source="Reaxys"} xref: UM-BBD_compID:c0121 {source="UM-BBD"} is_a: CHEBI:22718 ! benzoates relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:30746 ! benzoic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H5O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WPYMKLBDIGXBTP-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "121.11340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "121.02950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)c1ccccc1" xsd:string [Term] id: CHEBI:161680 name: aztreonam namespace: chebi_ontology alt_id: CHEBI:2960 alt_id: CHEBI:41008 def: "A synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking." [] subset: 3_STAR synonym: "(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid" RELATED [ChemIDplus] synonym: "Azactam" RELATED BRAND_NAME [DrugBank] synonym: "AZT" RELATED [ChEBI] synonym: "aztreonam" RELATED INN [ChEBI] synonym: "aztreonamum" RELATED INN [ChemIDplus] synonym: "Primbactam" RELATED BRAND_NAME [DrugBank] xref: Beilstein:3577211 {source="Beilstein"} xref: CAS:78110-38-0 {source="ChemIDplus"} xref: Drug_Central:279 {source="DrugCentral"} xref: DrugBank:DB00355 xref: KEGG:C06840 xref: KEGG:D00240 xref: Patent:NL8100571 xref: PDBeChem:AZR xref: PMID:1384868 {source="Europe PMC"} xref: PMID:15123864 {source="Europe PMC"} xref: PMID:24119095 {source="Europe PMC"} xref: PMID:24176390 {source="Europe PMC"} xref: PMID:24369293 {source="Europe PMC"} xref: PMID:25049240 {source="Europe PMC"} xref: PMID:25091537 {source="Europe PMC"} xref: PMID:25295210 {source="Europe PMC"} xref: PMID:28543395 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:3577211 {source="Reaxys"} xref: Wikipedia:Aztreonam is_a: CHEBI:50695 ! monobactam is_a: CHEBI:88225 ! beta-lactam antibiotic allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50696 ! EC 2.4.1.129 (peptidoglycan glycosyltransferase) 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 "C13H17N5O8S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WZPBZJONDBGPKJ-VEHQQRBSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "435.43300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "435.05185" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O" xsd:string [Term] id: CHEBI:16189 name: sulfate namespace: chebi_ontology alt_id: CHEBI:15135 alt_id: CHEBI:45687 alt_id: CHEBI:9335 def: "A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid." [] subset: 3_STAR synonym: "[SO4](2-)" RELATED [IUPAC] synonym: "SO4(2-)" RELATED [IUPAC] synonym: "Sulfate" EXACT [KEGG_COMPOUND] synonym: "sulfate" EXACT [UniProt] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfate anion(2-)" RELATED [HMDB] synonym: "Sulfate dianion" RELATED [HMDB] synonym: "SULFATE ION" RELATED [PDBeChem] synonym: "Sulfate(2-)" RELATED [HMDB] synonym: "Sulfuric acid ion(2-)" RELATED [HMDB] synonym: "sulphate" RELATED [ChEBI] synonym: "sulphate ion" RELATED [ChEBI] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3648446 {source="Beilstein"} xref: CAS:14808-79-8 {source="ChemIDplus"} xref: CAS:14808-79-8 {source="NIST Chemistry WebBook"} xref: Gmelin:2120 {source="Gmelin"} xref: HMDB:HMDB0001448 xref: KEGG:C00059 xref: KEGG:D05963 xref: MetaCyc:SULFATE xref: PDBeChem:SO4 xref: PMID:11200094 {source="Europe PMC"} xref: PMID:11452993 {source="Europe PMC"} xref: PMID:11581495 {source="Europe PMC"} xref: PMID:11798107 {source="Europe PMC"} xref: PMID:12166931 {source="Europe PMC"} xref: PMID:12668033 {source="Europe PMC"} xref: PMID:14597181 {source="Europe PMC"} xref: PMID:15093386 {source="Europe PMC"} xref: PMID:15984785 {source="Europe PMC"} xref: PMID:16186560 {source="Europe PMC"} xref: PMID:16345535 {source="Europe PMC"} xref: PMID:16347366 {source="Europe PMC"} xref: PMID:16348007 {source="Europe PMC"} xref: PMID:16483812 {source="Europe PMC"} xref: PMID:16534979 {source="Europe PMC"} xref: PMID:16656509 {source="Europe PMC"} xref: PMID:16742508 {source="Europe PMC"} xref: PMID:16742518 {source="Europe PMC"} xref: PMID:17120760 {source="Europe PMC"} xref: PMID:17420092 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17709180 {source="Europe PMC"} xref: PMID:18398178 {source="Europe PMC"} xref: PMID:18815700 {source="Europe PMC"} xref: PMID:18846414 {source="Europe PMC"} xref: PMID:19047345 {source="Europe PMC"} xref: PMID:19244483 {source="Europe PMC"} xref: PMID:19544990 {source="Europe PMC"} xref: PMID:19628332 {source="Europe PMC"} xref: PMID:19812358 {source="Europe PMC"} xref: PMID:30398859 {source="Europe PMC"} xref: Reaxys:3648446 {source="Reaxys"} xref: Wikipedia:Sulfate is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:45696 ! hydrogensulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06360" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95283" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:16199 name: urea namespace: chebi_ontology alt_id: CHEBI:15292 alt_id: CHEBI:27218 alt_id: CHEBI:46379 alt_id: CHEBI:9888 def: "A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O)." [] subset: 3_STAR synonym: "1728" RELATED [PPDB] synonym: "Carbamide" RELATED [KEGG_COMPOUND] synonym: "carbamide" RELATED INN [ChEBI] synonym: "carbonyldiamide" RELATED [NIST_Chemistry_WebBook] synonym: "E927b" RELATED [ChEBI] synonym: "H2NC(O)NH2" RELATED [ChEBI] synonym: "Harnstoff" RELATED [NIST_Chemistry_WebBook] synonym: "Karbamid" RELATED [ChEBI] synonym: "ur" RELATED [IUPAC] synonym: "UREA" EXACT [PDBeChem] synonym: "Urea" EXACT [KEGG_COMPOUND] synonym: "urea" EXACT [UniProt] synonym: "urea" EXACT IUPAC_NAME [IUPAC] synonym: "uree" RELATED [ChEBI] xref: Beilstein:635724 {source="Beilstein"} xref: CAS:57-13-6 {source="ChemIDplus"} xref: CAS:57-13-6 {source="NIST Chemistry WebBook"} xref: CAS:57-13-6 {source="KEGG COMPOUND"} xref: Drug_Central:4264 {source="DrugCentral"} xref: DrugBank:DB03904 xref: ECMDB:ECMDB04172 xref: Gmelin:1378 {source="Gmelin"} xref: HMDB:HMDB0000294 xref: KEGG:C00086 xref: KEGG:D00023 xref: KNApSAcK:C00007314 xref: MetaCyc:UREA xref: PDBeChem:URE xref: PMID:18037357 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PPDB:1728 xref: Reaxys:635724 {source="Reaxys"} xref: UM-BBD_compID:c0165 {source="UM-BBD"} xref: Wikipedia:Urea xref: YMDB:YMDB00003 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:48376 ! carbamimidic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XSQUKJJJFZCRTK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "60.05534" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "60.03236" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(N)=O" xsd:string [Term] id: CHEBI: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: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: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: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: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: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: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:16646 name: carbohydrate namespace: chebi_ontology alt_id: CHEBI:15131 alt_id: CHEBI:23008 alt_id: CHEBI:9318 def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." [] subset: 3_STAR synonym: "a carbohydrate" RELATED [UniProt] synonym: "carbohidrato" RELATED [IUPAC] synonym: "carbohidratos" RELATED [IUPAC] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC] synonym: "glucide" RELATED [ChEBI] synonym: "glucides" RELATED [ChEBI] synonym: "glucido" RELATED [ChEBI] synonym: "glucidos" RELATED [ChEBI] synonym: "hydrates de carbone" RELATED [ChEBI] synonym: "Kohlenhydrat" RELATED [ChEBI] synonym: "Kohlenhydrate" RELATED [ChEBI] synonym: "saccharide" RELATED [IUPAC] synonym: "saccharides" RELATED [IUPAC] synonym: "saccharidum" RELATED [ChEBI] xref: Wikipedia:Carbohydrate is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives [Term] id: CHEBI:16670 name: peptide namespace: chebi_ontology alt_id: CHEBI:14753 alt_id: CHEBI:25906 alt_id: CHEBI:7990 def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc." [] subset: 3_STAR synonym: "Peptid" RELATED [ChEBI] synonym: "Peptide" EXACT [KEGG_COMPOUND] synonym: "peptides" EXACT IUPAC_NAME [IUPAC] synonym: "peptido" RELATED [ChEBI] synonym: "peptidos" RELATED [ChEBI] xref: KEGG:C00012 is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:50047 ! organic amino compound relationship: has_part CHEBI:33708 ! amino-acid residue relationship: is_tautomer_of CHEBI:60466 ! peptide zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C2H2NOR)nC2H3NOR" xsd:string [Term] id: CHEBI:16704 name: uridine namespace: chebi_ontology alt_id: CHEBI:15296 alt_id: CHEBI:27227 alt_id: CHEBI:46386 alt_id: CHEBI:46391 alt_id: CHEBI:46460 alt_id: CHEBI:9893 def: "A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond." [] subset: 3_STAR synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" RELATED [ChEBI] synonym: "1-beta-D-ribofuranosyluracil" RELATED [HMDB] synonym: "beta-Uridine" RELATED [HMDB] synonym: "u" RELATED [ChEBI] synonym: "Urd" RELATED [CBN] synonym: "Uridin" RELATED [ChemIDplus] synonym: "URIDINE" EXACT [PDBeChem] synonym: "Uridine" EXACT [KEGG_COMPOUND] synonym: "uridine" EXACT IUPAC_NAME [IUPAC] synonym: "uridine" EXACT [UniProt] xref: Beilstein:754904 {source="Beilstein"} xref: CAS:58-96-8 {source="ChemIDplus"} xref: CAS:58-96-8 {source="KEGG COMPOUND"} xref: DrugBank:DB02745 xref: ECMDB:ECMDB00296 xref: Gmelin:397474 {source="Gmelin"} xref: HMDB:HMDB0000296 xref: KEGG:C00299 xref: KNApSAcK:C00019674 xref: MetaCyc:URIDINE xref: PDBeChem:URI xref: PMID:12084455 {source="Europe PMC"} xref: PMID:15621516 {source="Europe PMC"} xref: PMID:16839635 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22392515 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:754904 {source="Reaxys"} xref: Wikipedia:Uridine xref: YMDB:YMDB00127 is_a: CHEBI:27242 ! uridines relationship: has_role CHEBI:49103 ! drug 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 "C9H12N2O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DRTQHJPVMGBUCF-XVFCMESISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "244.20146" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "244.06954" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O" xsd:string [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid namespace: chebi_ontology alt_id: CHEBI:20705 alt_id: CHEBI:2172 def: "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics." [] subset: 3_STAR synonym: "(+)-6-aminopenicillanic acid" RELATED [ChEBI] synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "6-Aminopenicillamine acid" RELATED [ChemIDplus] synonym: "6-Aminopenicillanate" RELATED [KEGG_COMPOUND] synonym: "6-Aminopenicillanic acid" EXACT [KEGG_COMPOUND] synonym: "6-APA" RELATED [ChEBI] synonym: "6-Apa" RELATED [ChemIDplus] synonym: "6-Aps" RELATED [ChemIDplus] synonym: "6beta-aminopenicillanic acid" RELATED [ChEBI] synonym: "Aminopenicillanic acid" RELATED [ChemIDplus] synonym: "Penicin" RELATED [ChemIDplus] synonym: "Penin" RELATED [ChemIDplus] synonym: "Phenacyl 6-aminopenicillinate" RELATED [ChemIDplus] xref: Beilstein:15080 {source="Beilstein"} xref: Beilstein:959078 {source="Beilstein"} xref: CAS:551-16-6 {source="ChemIDplus"} xref: CAS:551-16-6 {source="KEGG COMPOUND"} xref: Gmelin:1876702 {source="Gmelin"} xref: KEGG:C02954 xref: Patent:US2941995 xref: PDBeChem:X1E xref: PMID:12569987 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:14687482 {source="Europe PMC"} xref: PMID:1701026 {source="Europe PMC"} xref: PMID:20970923 {source="Europe PMC"} xref: PMID:21614893 {source="Europe PMC"} xref: PMID:24293403 {source="Europe PMC"} xref: PMID:24389703 {source="Europe PMC"} xref: PMID:24631718 {source="Europe PMC"} xref: PMID:25057428 {source="Europe PMC"} xref: PMID:26852849 {source="Europe PMC"} xref: PMID:26986755 {source="Europe PMC"} xref: PMID:6166603 {source="Europe PMC"} xref: Reaxys:15080 {source="Reaxys"} xref: Wikipedia:6-APA is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:37806 ! penicillanic acid relationship: has_role CHEBI:50904 ! allergen relationship: is_conjugate_base_of CHEBI:30938 ! 6-aminopenicillanate relationship: is_tautomer_of CHEBI:57869 ! 6-aminopenicillanic acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H12N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGHVIOIJCVXTGV-ALEPSDHESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "216.260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "216.05686" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C([C@H]1C(S[C@@]2([C@@H](C(N12)=O)N)[H])(C)C)(O)=O" xsd:string [Term] id: CHEBI:16716 name: benzene namespace: chebi_ontology alt_id: CHEBI:13876 alt_id: CHEBI:22703 alt_id: CHEBI:3025 alt_id: CHEBI:41187 def: "A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." [] subset: 3_STAR synonym: "[6]annulene" RELATED [NIST_Chemistry_WebBook] synonym: "Benzen" RELATED [IUPAC] synonym: "BENZENE" EXACT [PDBeChem] synonym: "Benzene" EXACT [KEGG_COMPOUND] synonym: "benzene" EXACT IUPAC_NAME [IUPAC] synonym: "benzene" EXACT [UniProt] synonym: "benzene" EXACT [ChEBI] synonym: "Benzine" RELATED [UM-BBD] synonym: "Benzol" RELATED [ChemIDplus] synonym: "benzole" RELATED [NIST_Chemistry_WebBook] synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus] synonym: "Coal naphtha" RELATED [ChemIDplus] synonym: "cyclohexatriene" RELATED [UM-BBD] synonym: "Mineral naphtha" RELATED [ChemIDplus] synonym: "Phene" RELATED [ChemIDplus] synonym: "phenyl hydride" RELATED [UM-BBD] synonym: "Pyrobenzol" RELATED [ChemIDplus] synonym: "Pyrobenzole" RELATED [ChemIDplus] xref: Beilstein:969212 {source="Beilstein"} xref: CAS:71-43-2 {source="ChemIDplus"} xref: CAS:71-43-2 {source="NIST Chemistry WebBook"} xref: CAS:71-43-2 {source="KEGG COMPOUND"} xref: Gmelin:1671 {source="Gmelin"} xref: HMDB:HMDB0001505 xref: KEGG:C01407 xref: PDBeChem:BNZ xref: PMID:11684179 {source="Europe PMC"} xref: PMID:11993966 {source="Europe PMC"} xref: PMID:12857942 {source="Europe PMC"} xref: PMID:14677922 {source="Europe PMC"} xref: PMID:15468289 {source="Europe PMC"} xref: PMID:15935818 {source="Europe PMC"} xref: PMID:16161967 {source="Europe PMC"} xref: PMID:17373369 {source="Europe PMC"} xref: PMID:18072742 {source="Europe PMC"} xref: PMID:18407866 {source="Europe PMC"} xref: PMID:18409691 {source="Europe PMC"} xref: PMID:18836923 {source="Europe PMC"} xref: PMID:19228219 {source="Europe PMC"} xref: PMID:21325737 {source="Europe PMC"} xref: PMID:23088855 {source="Europe PMC"} xref: PMID:23222815 {source="Europe PMC"} xref: PMID:23534829 {source="Europe PMC"} xref: PMID:6353911 {source="Europe PMC"} xref: PMID:8124204 {source="Europe PMC"} xref: Reaxys:969212 {source="Reaxys"} xref: UM-BBD_compID:c0142 {source="UM-BBD"} xref: Wikipedia:Benzene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33842 ! aromatic annulene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78298 ! environmental contaminant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UHOVQNZJYSORNB-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "78.11184" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "78.04695" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1ccccc1" xsd:string [Term] id: CHEBI:167164 name: mineral nutrient namespace: chebi_ontology def: "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body." [] subset: 3_STAR synonym: "mineral nutrient" EXACT [ChEBI] synonym: "mineral nutrients" RELATED [ChEBI] synonym: "nutrient mineral" RELATED [ChEBI] synonym: "nutrient minerals" RELATED [ChEBI] xref: Wikipedia:Mineral_(nutrient) is_a: CHEBI:46662 ! mineral relationship: has_role CHEBI:33284 ! nutrient [Term] id: CHEBI:167183 name: piscicide namespace: chebi_ontology def: "A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water." [] subset: 3_STAR synonym: "piscicides" RELATED [ChEBI] xref: Wikipedia:Piscicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI: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:167559 name: glycan namespace: chebi_ontology def: "Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001." [] subset: 3_STAR synonym: "glycans" RELATED [ChEBI] is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives [Term] id: CHEBI:16914 name: salicylic acid namespace: chebi_ontology alt_id: CHEBI:26597 alt_id: CHEBI:45521 alt_id: CHEBI:9006 def: "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves." [] subset: 3_STAR synonym: "2-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "o-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "o-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Salicylic acid" EXACT [KEGG_COMPOUND] xref: Beilstein:774890 {source="Beilstein"} xref: CAS:69-72-7 {source="ChemIDplus"} xref: CAS:69-72-7 {source="NIST Chemistry WebBook"} xref: CAS:69-72-7 {source="KEGG COMPOUND"} 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 [Term] id: CHEBI:16976 name: hygromycin B namespace: chebi_ontology alt_id: CHEBI:14426 alt_id: CHEBI:24752 alt_id: CHEBI:43202 alt_id: CHEBI:5821 subset: 3_STAR synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Antibiotic A-396-II" RELATED [KEGG_COMPOUND] synonym: "HYGROMYCIN B" EXACT [PDBeChem] synonym: "Hygromycin B" EXACT [KEGG_COMPOUND] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI] xref: Beilstein:6755837 {source="Beilstein"} xref: CAS:31282-04-9 {source="ChemIDplus"} xref: CAS:31282-04-9 {source="KEGG COMPOUND"} xref: KEGG:C01925 xref: PDBeChem:HYG is_a: CHEBI:24753 ! hygromycin is_a: CHEBI:71989 ! ortho ester relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: is_conjugate_base_of CHEBI:57971 ! hygromycin B(3+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H37N3O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GRRNUXAQVGOGFE-NZSRVPFOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "527.52010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "527.23264" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" xsd:string [Term] id: CHEBI: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: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 [Term] id: CHEBI:17137 name: hydrogensulfite namespace: chebi_ontology alt_id: CHEBI:13367 alt_id: CHEBI:5598 subset: 3_STAR synonym: "[SO2(OH)](-)" RELATED [IUPAC] synonym: "Bisulfite" RELATED [KEGG_COMPOUND] synonym: "bisulfite" RELATED [ChemIDplus] synonym: "bisulphite" RELATED [ChemIDplus] synonym: "HSO3(-)" RELATED [IUPAC] synonym: "HSO3-" RELATED [KEGG_COMPOUND] synonym: "Hydrogen sulfite" RELATED [KEGG_COMPOUND] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfite anion" RELATED [ChemIDplus] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC] xref: CAS:15181-46-1 {source="KEGG COMPOUND"} xref: CAS:15181-46-1 {source="ChemIDplus"} xref: Gmelin:1455 {source="Gmelin"} xref: KEGG:C11481 xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17359 ! sulfite relationship: is_conjugate_base_of CHEBI:48854 ! sulfurous acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HO3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "81.07214" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "80.96519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS([O-])=O" xsd:string [Term] id: CHEBI:17154 name: nicotinamide namespace: chebi_ontology alt_id: CHEBI:14645 alt_id: CHEBI:25521 alt_id: CHEBI:44258 alt_id: CHEBI:7556 def: "A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group." [] subset: 3_STAR synonym: "3-carbamoylpyridine" RELATED [ChemIDplus] synonym: "3-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "beta-pyridinecarboxamide" RELATED [ChemIDplus] synonym: "beta-pyridinecarboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "m-(aminocarbonyl)pyridine" RELATED [ChemIDplus] synonym: "niacin" RELATED [ChEBI] synonym: "Niacinamide" RELATED [KEGG_COMPOUND] synonym: "niamide" RELATED [ChemIDplus] synonym: "Nicotinamid" RELATED [ChEBI] synonym: "nicotinamida" RELATED INN [WHO_MedNet] synonym: "nicotinamide" EXACT [UniProt] synonym: "nicotinamide" RELATED INN [WHO_MedNet] synonym: "nicotinamidum" RELATED INN [WHO_MedNet] synonym: "nicotine acid amide" RELATED [ChemIDplus] synonym: "nicotine amide" RELATED [ChemIDplus] synonym: "nicotinic acid amide" RELATED [ChemIDplus] synonym: "nicotinic amide" RELATED [ChemIDplus] synonym: "Nicotinsaeureamid" RELATED [ChEBI] synonym: "nicotylamide" RELATED [ChemIDplus] synonym: "Nikotinamid" RELATED [ChemIDplus] synonym: "Nikotinsaeureamid" RELATED [ChEBI] synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "pyridine-3-carboxylic acid amide" RELATED [ChemIDplus] synonym: "vitamin B3" RELATED [ChemIDplus] synonym: "Vitamin PP" RELATED [KEGG_COMPOUND] xref: Beilstein:383619 {source="Beilstein"} xref: CAS:98-92-0 {source="ChemIDplus"} xref: CAS:98-92-0 {source="NIST Chemistry WebBook"} xref: CAS:98-92-0 {source="KEGG COMPOUND"} xref: Drug_Central:1906 {source="DrugCentral"} xref: DrugBank:DB02701 xref: FooDB:FDB012485 xref: Gmelin:3336 {source="Gmelin"} xref: HMDB:HMDB0001406 xref: KEGG:C00153 xref: KEGG:D00036 xref: KNApSAcK:C00000209 xref: LINCS:LSM-5428 xref: MetaCyc:NIACINAMIDE xref: Patent:US2904552 xref: Patent:US2993051 xref: PDBeChem:NCA xref: PMID:10884473 {source="Europe PMC"} xref: PMID:11355130 {source="Europe PMC"} xref: PMID:11814060 {source="Europe PMC"} xref: PMID:12014919 {source="Europe PMC"} xref: PMID:12487919 {source="Europe PMC"} xref: PMID:12519385 {source="Europe PMC"} xref: PMID:12709297 {source="Europe PMC"} xref: PMID:12782109 {source="Europe PMC"} xref: PMID:12890690 {source="Europe PMC"} xref: PMID:14729974 {source="Europe PMC"} xref: PMID:14757966 {source="Europe PMC"} xref: PMID:14871431 {source="Europe PMC"} xref: PMID:15497767 {source="Europe PMC"} xref: PMID:15563975 {source="Europe PMC"} xref: PMID:15780941 {source="Europe PMC"} xref: PMID:15807725 {source="Europe PMC"} xref: PMID:15834926 {source="Europe PMC"} xref: PMID:15995937 {source="Europe PMC"} xref: PMID:16029679 {source="Europe PMC"} xref: PMID:16209160 {source="Europe PMC"} xref: PMID:16596767 {source="Europe PMC"} xref: PMID:16766489 {source="Europe PMC"} xref: PMID:16871361 {source="Europe PMC"} xref: PMID:17021258 {source="Europe PMC"} xref: PMID:17129213 {source="Europe PMC"} xref: PMID:18234191 {source="Europe PMC"} xref: PMID:18316796 {source="Europe PMC"} xref: PMID:18368629 {source="Europe PMC"} xref: PMID:18373238 {source="Europe PMC"} xref: PMID:18389009 {source="Europe PMC"} xref: PMID:18514428 {source="Europe PMC"} xref: PMID:18930755 {source="Europe PMC"} xref: PMID:18987186 {source="Europe PMC"} xref: PMID:19212411 {source="Europe PMC"} xref: PMID:19539713 {source="Europe PMC"} xref: PMID:19544437 {source="Europe PMC"} xref: PMID:2026685 {source="Europe PMC"} xref: PMID:21503886 {source="Europe PMC"} xref: PMID:21891976 {source="Europe PMC"} xref: PMID:21918528 {source="Europe PMC"} xref: PMID:21926578 {source="Europe PMC"} xref: PMID:22067079 {source="Europe PMC"} xref: PMID:22160932 {source="Europe PMC"} xref: PMID:22207684 {source="Europe PMC"} xref: PMID:22232263 {source="Europe PMC"} xref: PMID:22281243 {source="Europe PMC"} xref: PMID:22359146 {source="Europe PMC"} xref: PMID:22361740 {source="Europe PMC"} xref: PMID:22407380 {source="Europe PMC"} xref: PMID:22456321 {source="Europe PMC"} xref: PMID:22536229 {source="Europe PMC"} xref: PMID:22543086 {source="Europe PMC"} xref: PMID:22626821 {source="Europe PMC"} xref: PMID:22699421 {source="Europe PMC"} xref: PMID:22709272 {source="Europe PMC"} xref: PMID:22763693 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: PMID:23016598 {source="Europe PMC"} xref: PMID:23028781 {source="Europe PMC"} xref: PMID:23043891 {source="Europe PMC"} xref: PMID:23047329 {source="Europe PMC"} xref: PMID:24027187 {source="Europe PMC"} xref: PMID:24077178 {source="Europe PMC"} xref: PMID:24559077 {source="Europe PMC"} xref: PMID:24635573 {source="Europe PMC"} xref: PMID:25504347 {source="Europe PMC"} xref: PMID:25561219 {source="Europe PMC"} xref: PMID:31710686 {source="Europe PMC"} xref: PMID:32249824 {source="Europe PMC"} xref: PMID:33196157 {source="Europe PMC"} xref: PMID:33471934 {source="Europe PMC"} xref: PMID:8620561 {source="Europe PMC"} xref: PMID:8767167 {source="Europe PMC"} xref: PMID:9518388 {source="Europe PMC"} xref: Reaxys:383619 {source="Reaxys"} xref: Wikipedia:Nicotinamide is_a: CHEBI:176839 ! vitamin B3 is_a: CHEBI:25529 ! pyridinecarboxamide is_a: CHEBI:26416 ! pyridine alkaloid relationship: has_functional_parent CHEBI:15940 ! nicotinic acid relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:62913 ! EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:71181 ! Sir2 inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H6N2O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DFPAKSUCGFBDDF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.12472" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.04801" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1cccnc1" xsd:string [Term] id: CHEBI: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: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:17234 name: glucose namespace: chebi_ontology alt_id: CHEBI:14313 alt_id: CHEBI:24277 alt_id: CHEBI:33929 alt_id: CHEBI:5418 def: "An aldohexose used as a source of energy and metabolic intermediate." [] subset: 3_STAR synonym: "DL-glucose" RELATED [ChEBI] synonym: "Glc" RELATED [JCBN] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucose" EXACT [KEGG_COMPOUND] synonym: "glucose" EXACT IUPAC_NAME [IUPAC] synonym: "Glukose" RELATED [ChEBI] xref: CAS:50-99-7 {source="KEGG COMPOUND"} xref: KEGG:C00293 xref: Wikipedia:Glucose is_a: CHEBI:33917 ! aldohexose relationship: has_role CHEBI:78675 ! fundamental metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI: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: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:17334 name: penicillin namespace: chebi_ontology alt_id: CHEBI:14742 alt_id: CHEBI:25869 alt_id: CHEBI:7961 def: "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6." [] subset: 3_STAR synonym: "Penicillin" EXACT [KEGG_COMPOUND] synonym: "penicillins" EXACT IUPAC_NAME [IUPAC] synonym: "penicillins" RELATED [ChEBI] xref: KEGG:C00395 xref: PMID:11851248 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:1502708 {source="Europe PMC"} xref: PMID:16033609 {source="Europe PMC"} xref: PMID:7061385 {source="Europe PMC"} xref: PMID:7798534 {source="Europe PMC"} xref: Wikipedia:Penicillin is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:16705 ! 6-aminopenicillanic acid relationship: has_role CHEBI:50904 ! allergen relationship: is_conjugate_acid_of CHEBI:51356 ! penicillinate anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C9H11N2O4SR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "243.26000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "243.04395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" xsd:string [Term] id: CHEBI:17359 name: sulfite namespace: chebi_ontology alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3)." [] subset: 3_STAR synonym: "[SO3](2-)" RELATED [IUPAC] synonym: "SO3" RELATED [ChEBI] synonym: "SO3(2-)" RELATED [IUPAC] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfite" EXACT [UniProt] synonym: "SULFITE ION" RELATED [PDBeChem] synonym: "sulphite" RELATED [ChEBI] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14265-45-3 {source="ChemIDplus"} xref: Gmelin:1449 {source="Gmelin"} xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:17137 ! hydrogensulfite property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSNNMFCWUKXFEE-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "80.06420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "79.95791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]S([O-])=O" xsd:string [Term] id: CHEBI: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:17478 name: aldehyde namespace: chebi_ontology alt_id: CHEBI:13432 alt_id: CHEBI:13753 alt_id: CHEBI:13805 alt_id: CHEBI:13806 alt_id: CHEBI:22291 alt_id: CHEBI:2554 alt_id: CHEBI:8750 def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] subset: 3_STAR synonym: "aldehido" RELATED [ChEBI] synonym: "aldehidos" RELATED [ChEBI] synonym: "Aldehyd" RELATED [ChEBI] synonym: "Aldehyde" EXACT [KEGG_COMPOUND] synonym: "aldehyde" EXACT [ChEBI] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" RELATED [ChEBI] synonym: "aldehydum" RELATED [ChEBI] synonym: "an aldehyde" RELATED [UniProt] synonym: "RC(=O)H" RELATED [IUPAC] synonym: "RCHO" RELATED [KEGG_COMPOUND] xref: KEGG:C00071 is_a: CHEBI:36586 ! carbonyl compound relationship: has_part CHEBI:42485 ! formyl group property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "29.01800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "29.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C([*])=O" xsd:string [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP namespace: chebi_ontology alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 alt_id: CHEBI:41588 def: "A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase." [] subset: 3_STAR synonym: "3',5'-Cyclic AMP" EXACT [KEGG_COMPOUND] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Adenosine 3',5'-cyclic phosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "cAMP" RELATED [KEGG_COMPOUND] synonym: "Cyclic adenylic acid" RELATED [KEGG_COMPOUND] synonym: "Cyclic AMP" RELATED [KEGG_COMPOUND] xref: Beilstein:52645 {source="Beilstein"} xref: CAS:60-92-4 {source="KEGG COMPOUND"} xref: CAS:60-92-4 {source="NIST Chemistry WebBook"} xref: CAS:60-92-4 {source="ChemIDplus"} xref: DrugBank:DB02527 xref: HMDB:HMDB0000058 xref: KEGG:C00575 xref: KNApSAcK:C00001497 xref: MetaCyc:CAMP xref: PDBeChem:CMP xref: PMID:16295522 {source="Europe PMC"} xref: PMID:18372334 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:52645 {source="Reaxys"} xref: Wikipedia:Cyclic_AMP is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58165 ! 3',5'-cyclic AMP(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H12N5O6P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IVOMOUWHDPKRLL-KQYNXXCUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "329.20614" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.05252" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" xsd:string [Term] id: CHEBI:17499 name: hydrogen donor namespace: chebi_ontology alt_id: CHEBI:13233 alt_id: CHEBI:15018 alt_id: CHEBI:8785 def: "A molecular entity that can undergo oxidation by the loss of hydrogen atom(s)." [] subset: 3_STAR synonym: "AH2" RELATED [UniProt] synonym: "AH2" RELATED [KEGG_COMPOUND] synonym: "Donor" RELATED [KEGG_COMPOUND] synonym: "Hydrogen-donor" RELATED [KEGG_COMPOUND] synonym: "Reduced acceptor" RELATED [KEGG_COMPOUND] xref: KEGG:C00030 is_a: CHEBI:15022 ! electron donor property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RH2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "2.016" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "2.01565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*([H])[H]" xsd:string [Term] id: CHEBI:17514 name: cyanide namespace: chebi_ontology alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that is the conjugate base of hydrogen cyanide." [] subset: 3_STAR synonym: "CN(-)" RELATED [IUPAC] synonym: "CN-" RELATED [KEGG_COMPOUND] synonym: "Cyanide" EXACT [KEGG_COMPOUND] synonym: "Cyanide" EXACT [ChEBI] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC] synonym: "CYANIDE ION" RELATED [PDBeChem] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Prussiate" RELATED [KEGG_COMPOUND] synonym: "Zyanid" RELATED [ChEBI] xref: Beilstein:1900509 {source="Beilstein"} xref: CAS:57-12-5 {source="ChemIDplus"} xref: CAS:57-12-5 {source="NIST Chemistry WebBook"} xref: CAS:57-12-5 {source="KEGG COMPOUND"} xref: Gmelin:89 {source="Gmelin"} xref: HMDB:HMDB0002084 xref: KEGG:C00177 xref: MetaCyc:CPD-13584 xref: PDBeChem:CYN xref: PMID:11386635 {source="Europe PMC"} xref: PMID:14871577 {source="Europe PMC"} xref: PMID:17554165 {source="Europe PMC"} xref: PMID:7839575 {source="Europe PMC"} xref: Reaxys:1900509 {source="Reaxys"} xref: Wikipedia:Cyanide is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor relationship: is_conjugate_base_of CHEBI:18407 ! hydrogen cyanide relationship: is_conjugate_base_of CHEBI:36856 ! hydrogen isocyanide property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CN" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CN/c1-2/q-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XFXPMWWXUTWYJX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "26.01740" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "26.00362" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C-]#N" xsd:string [Term] id: CHEBI:17522 name: alditol namespace: chebi_ontology alt_id: CHEBI:13754 alt_id: CHEBI:22298 alt_id: CHEBI:2556 def: "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] subset: 3_STAR synonym: "Alditol" EXACT [KEGG_COMPOUND] synonym: "alditol" EXACT [UniProt] synonym: "alditols" RELATED [ChEBI] synonym: "Glycitol" RELATED [KEGG_COMPOUND] synonym: "Sugar alcohol" RELATED [KEGG_COMPOUND] xref: KEGG:C00717 xref: Wikipedia:Glycerin is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:26191 ! polyol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(CH2O)nC2H6O2" xsd:string [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: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:17608 name: D-aldohexose namespace: chebi_ontology alt_id: CHEBI:12990 alt_id: CHEBI:21038 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] subset: 3_STAR synonym: "D-aldohexoses" RELATED [ChEBI] is_a: CHEBI:33917 ! aldohexose is_a: CHEBI:4194 ! D-hexose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.156" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:17630 name: kanamycin A namespace: chebi_ontology alt_id: CHEBI:14487 alt_id: CHEBI:24945 alt_id: CHEBI:24947 alt_id: CHEBI:43482 alt_id: CHEBI:6106 subset: 3_STAR synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus] synonym: "KANAMYCIN A" EXACT [PDBeChem] synonym: "Kanamycin A" EXACT [KEGG_COMPOUND] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus] xref: Beilstein:61647 {source="Beilstein"} xref: CAS:59-01-8 {source="KEGG COMPOUND"} xref: CAS:59-01-8 {source="ChemIDplus"} xref: Drug_Central:1519 {source="DrugCentral"} xref: DrugBank:DB01172 xref: Gmelin:2044856 {source="Gmelin"} xref: KEGG:C01822 xref: LINCS:LSM-5261 xref: PDBeChem:KAN xref: PMID:22907688 {source="Europe PMC"} xref: PMID:24336356 {source="Europe PMC"} xref: PMID:24566637 {source="Europe PMC"} xref: VSDB:1921 xref: Wikipedia:Kanamycin is_a: CHEBI:24951 ! kanamycins relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:58214 ! kanamycin A(4+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H36N4O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,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 "SBUJHOSQTJFQJX-NOAMYHISSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "484.49860" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "484.23806" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:17634 name: D-glucose namespace: chebi_ontology alt_id: CHEBI:12965 alt_id: CHEBI:20999 def: "A glucose with D-configuration." [] subset: 3_STAR synonym: "D(+)-glucose" RELATED [ChemIDplus] synonym: "D-(+)-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "dextrose" RELATED [NIST_Chemistry_WebBook] synonym: "grape sugar" RELATED [ChemIDplus] synonym: "Traubenzucker" RELATED [ChemIDplus] xref: CAS:50-99-7 {source="NIST Chemistry WebBook"} xref: CAS:50-99-7 {source="ChemIDplus"} is_a: CHEBI:17234 ! glucose is_a: CHEBI:17608 ! D-aldohexose property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string [Term] id: CHEBI:176497 name: geroprotector namespace: chebi_ontology def: "Any compound that supports healthy aging, slows the biological aging process, or extends lifespan." [] subset: 3_STAR synonym: "anti-aging agent" RELATED [ChEBI] synonym: "anti-aging agents" RELATED [ChEBI] synonym: "anti-aging drug" RELATED [ChEBI] synonym: "anti-aging drugs" RELATED [ChEBI] synonym: "geroprotective agent" RELATED [ChEBI] synonym: "geroprotective agents" RELATED [ChEBI] synonym: "geroprotectors" RELATED [ChEBI] xref: PMID:23372317 {source="Europe PMC"} xref: PMID:28580190 {source="Europe PMC"} xref: PMID:30885572 {source="Europe PMC"} xref: PMID:33144142 {source="Europe PMC"} xref: PMID:33973253 {source="Europe PMC"} xref: PMID:34606237 {source="Europe PMC"} xref: Wikipedia:Geroprotector is_a: CHEBI:50267 ! protective agent [Term] id: CHEBI: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:176839 name: vitamin B3 namespace: chebi_ontology def: "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms)." [] subset: 3_STAR synonym: "vitamin B-3" RELATED [ChEBI] synonym: "vitamin B3" EXACT [ChEBI] synonym: "vitamin B3 vitamer" RELATED [ChEBI] synonym: "vitamin B3 vitamers" RELATED [ChEBI] synonym: "vitamins B3" RELATED [ChEBI] is_a: CHEBI:75769 ! B vitamin [Term] id: CHEBI:17698 name: chloramphenicol namespace: chebi_ontology alt_id: CHEBI:13965 alt_id: CHEBI:23106 alt_id: CHEBI:23108 alt_id: CHEBI:3603 alt_id: CHEBI:47327 def: "An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." [] subset: 3_STAR synonym: "(-)-chloramphenicol" RELATED [ChEBI] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "Amphicol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem] synonym: "Chloramphenicol" EXACT [KEGG_COMPOUND] synonym: "chloramphenicol" EXACT [UniProt] synonym: "chloramphenicol" RELATED INN [WHO_MedNet] synonym: "chloramphenicolum" RELATED INN [WHO_MedNet] synonym: "chlornitromycin" RELATED [ChEBI] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "cloramfenicol" RELATED INN [WHO_MedNet] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus] synonym: "Econochlor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "laevomycetinum" RELATED [ChemIDplus] synonym: "levomicetina" RELATED [ChemIDplus] synonym: "levomycetin" RELATED [ChemIDplus] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:2225532 {source="Beilstein"} xref: CAS:56-75-7 {source="NIST Chemistry WebBook"} xref: CAS:56-75-7 {source="ChemIDplus"} xref: Chemspider:5744 xref: Drug_Central:589 {source="DrugCentral"} xref: DrugBank:DB00446 xref: HMDB:HMDB0014589 xref: KEGG:C00918 xref: KEGG:D00104 xref: LINCS:LSM-5256 xref: MetaCyc:CHLORAMPHENICOL xref: Patent:GB795131 xref: Patent:GB796901 xref: Patent:US2483871 xref: Patent:US2483884 xref: Patent:US2483892 xref: Patent:US2839577 xref: PDBeChem:CLM xref: Pesticides:chloramphenicol {source="Alan Wood's Pesticides"} xref: PMID:11468347 {source="Europe PMC"} xref: PMID:12217690 {source="Europe PMC"} xref: PMID:16659995 {source="Europe PMC"} xref: PMID:16897441 {source="Europe PMC"} xref: PMID:17217404 {source="Europe PMC"} xref: PMID:17692887 {source="Europe PMC"} xref: PMID:17963326 {source="Europe PMC"} xref: PMID:18559535 {source="Europe PMC"} xref: PMID:18657290 {source="Europe PMC"} xref: PMID:18794387 {source="Europe PMC"} xref: PMID:23142491 {source="Europe PMC"} xref: PMID:23317719 {source="Europe PMC"} xref: PMID:23395526 {source="Europe PMC"} xref: PMID:23494278 {source="Europe PMC"} xref: PMID:23512826 {source="Europe PMC"} xref: PMID:23698443 {source="Europe PMC"} xref: PMID:657786 {source="Europe PMC"} xref: PMID:6653106 {source="Europe PMC"} xref: PMID:7040026 {source="Europe PMC"} xref: VSDB:1835 xref: Wikipedia:Chloramphenicol is_a: CHEBI:23824 ! diol is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12Cl2N2O5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WIIZWVCIJKGZOK-RKDXNWHRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "323.130" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "322.01233" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O" xsd:string [Term] id: CHEBI:17790 name: methanol namespace: chebi_ontology alt_id: CHEBI:14588 alt_id: CHEBI:25227 alt_id: CHEBI:44080 alt_id: CHEBI:44553 alt_id: CHEBI:6816 def: "The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group." [] subset: 3_STAR synonym: "carbinol" RELATED [ChemIDplus] synonym: "CH3OH" RELATED [ChEBI] synonym: "MeOH" RELATED [ChEBI] synonym: "METHANOL" EXACT [PDBeChem] synonym: "Methanol" EXACT [KEGG_COMPOUND] synonym: "methanol" EXACT [UniProt] synonym: "methanol" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl alcohol" RELATED [KEGG_COMPOUND] synonym: "Methylalkohol" RELATED [NIST_Chemistry_WebBook] synonym: "spirit of wood" RELATED [HMDB] synonym: "wood alcohol" RELATED [ChemIDplus] synonym: "wood naphtha" RELATED [ChemIDplus] synonym: "wood spirit" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1098229 {source="Beilstein"} xref: CAS:67-56-1 {source="KEGG COMPOUND"} xref: CAS:67-56-1 {source="NIST Chemistry WebBook"} xref: CAS:67-56-1 {source="ChemIDplus"} xref: Gmelin:449 {source="Gmelin"} xref: HMDB:HMDB0001875 xref: KEGG:C00132 xref: KEGG:D02309 xref: MetaCyc:METOH xref: PDBeChem:MOH xref: PMID:11141607 {source="Europe PMC"} xref: PMID:11430978 {source="Europe PMC"} xref: PMID:11489599 {source="Europe PMC"} xref: PMID:11680737 {source="Europe PMC"} xref: PMID:11684179 {source="Europe PMC"} xref: PMID:14012711 {source="Europe PMC"} xref: PMID:14678513 {source="Europe PMC"} xref: PMID:14760634 {source="Europe PMC"} xref: PMID:15172721 {source="Europe PMC"} xref: PMID:15906011 {source="Europe PMC"} xref: PMID:16705261 {source="Europe PMC"} xref: PMID:17451998 {source="Europe PMC"} xref: PMID:17733096 {source="Europe PMC"} xref: PMID:19064074 {source="Europe PMC"} xref: PMID:19850112 {source="Europe PMC"} xref: PMID:20314698 {source="Europe PMC"} xref: Reaxys:1098229 {source="Reaxys"} xref: UM-BBD_compID:c0132 {source="UM-BBD"} xref: Wikipedia:Methanol is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:33292 ! fuel relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:52090 ! methoxide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH4O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH4O/c1-2/h2H,1H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKKJLVBELUTLKV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.04186" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "32.02621" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO" xsd:string [Term] id: CHEBI:17792 name: organohalogen compound namespace: chebi_ontology alt_id: CHEBI:13444 alt_id: CHEBI:36684 alt_id: CHEBI:8767 def: "A compound containing at least one carbon-halogen bond (where X is a halogen atom)." [] subset: 3_STAR synonym: "organic halide" RELATED [KEGG_COMPOUND] synonym: "organic halides" RELATED [ChEBI] synonym: "organohalogen compounds" RELATED [ChEBI] synonym: "RX" RELATED [UniProt] synonym: "RX" RELATED [KEGG_COMPOUND] xref: KEGG:C01322 xref: MetaCyc:Organohalogen-Compounds is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:37578 ! halide property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "RX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "**" xsd:string [Term] id: CHEBI:17822 name: serine namespace: chebi_ontology alt_id: CHEBI:15081 alt_id: CHEBI:26648 alt_id: CHEBI:9116 def: "An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group." [] subset: 3_STAR synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxyalanine" RELATED [KEGG_COMPOUND] synonym: "Serin" RELATED [ChEBI] synonym: "Serine" EXACT [KEGG_COMPOUND] synonym: "serine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721402 {source="Beilstein"} xref: CAS:302-84-1 {source="NIST Chemistry WebBook"} xref: CAS:302-84-1 {source="ChemIDplus"} xref: CAS:302-84-1 {source="KEGG COMPOUND"} xref: Gmelin:26429 {source="Gmelin"} xref: KEGG:C00716 xref: KNApSAcK:C00001393 xref: Reaxys:1721402 {source="Reaxys"} xref: Wikipedia:Serine is_a: CHEBI:26167 ! polar amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:24712 ! hydroxymethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:32846 ! serinium relationship: is_tautomer_of CHEBI:35243 ! serine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CO)C(O)=O" xsd:string [Term] id: CHEBI:17833 name: gentamycin namespace: chebi_ontology alt_id: CHEBI:14293 alt_id: CHEBI:24206 alt_id: CHEBI:24212 alt_id: CHEBI:5306 def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." [] subset: 3_STAR synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gentamicin" RELATED [KEGG_COMPOUND] synonym: "gentamycins" RELATED [ChEBI] xref: CAS:1403-66-3 {source="KEGG COMPOUND"} xref: DrugBank:DB00798 xref: KEGG:C00505 is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:17883 name: hydrogen chloride namespace: chebi_ontology alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." [] subset: 3_STAR synonym: "[HCl]" RELATED [IUPAC] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "chlorure d'hydrogene" RELATED [ChEBI] synonym: "Chlorwasserstoff" RELATED [ChEBI] synonym: "cloruro de hidrogeno" RELATED [ChEBI] synonym: "HCl" RELATED [KEGG_COMPOUND] synonym: "hydrochloric acid" RELATED [ChemIDplus] synonym: "Hydrochloride" RELATED [KEGG_COMPOUND] synonym: "Hydrogen chloride" EXACT [KEGG_COMPOUND] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenchlorid" RELATED [ChEBI] synonym: "Wasserstoffchlorid" RELATED [ChEBI] xref: CAS:7647-01-0 {source="ChemIDplus"} xref: CAS:7647-01-0 {source="NIST Chemistry WebBook"} xref: CAS:7647-01-0 {source="KEGG COMPOUND"} xref: Drug_Central:4568 {source="DrugCentral"} xref: Gmelin:322 {source="Gmelin"} xref: HMDB:HMDB0002306 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 {source="Europe PMC"} xref: PMID:17492841 {source="Europe PMC"} xref: PMID:22804993 {source="Europe PMC"} xref: Reaxys:1098214 {source="Reaxys"} xref: Wikipedia:HCl xref: Wikipedia:Hydrochloric_acid is_a: CHEBI:138675 ! gas molecular entity is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:17996 ! chloride relationship: is_conjugate_base_of CHEBI:50315 ! chloronium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClH" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HCl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "36.46064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "35.97668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cl[H]" xsd:string [Term] id: CHEBI:17891 name: donor namespace: chebi_ontology alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." [] subset: 3_STAR synonym: "Donator" RELATED [ChEBI] synonym: "donneur" RELATED [ChEBI] synonym: "Donor" EXACT [KEGG_COMPOUND] xref: KEGG:C01351 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:17925 name: alpha-D-glucose namespace: chebi_ontology alt_id: CHEBI:10242 alt_id: CHEBI:12318 alt_id: CHEBI:22386 alt_id: CHEBI:40557 alt_id: CHEBI:42802 def: "D-Glucopyranose having alpha-configuration at the anomeric centre." [] subset: 3_STAR synonym: "alpha-D-Glc" RELATED [ChEBI] synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "ALPHA-D-GLUCOSE" EXACT [PDBeChem] synonym: "alpha-D-Glucose" EXACT [KEGG_COMPOUND] synonym: "alpha-D-glucose" EXACT [UniProt] synonym: "alpha-dextrose" RELATED [ChemIDplus] synonym: "WURCS=2.0/1,1,0/[a2122h-1a_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1281608 {source="Beilstein"} xref: Beilstein:5730158 {source="Beilstein"} xref: CAS:492-62-6 {source="KEGG COMPOUND"} xref: CAS:492-62-6 {source="NIST Chemistry WebBook"} xref: CAS:492-62-6 {source="ChemIDplus"} xref: GlyGen:G58161NS xref: GlyTouCan:G58161NS xref: Gmelin:329225 {source="Gmelin"} xref: KEGG:C00267 xref: KNApSAcK:C00001122 xref: PDBeChem:GLC xref: PMID:19443021 {source="Europe PMC"} xref: PMID:25568069 {source="Europe PMC"} xref: PMID:31537530 {source="Europe PMC"} is_a: CHEBI:4167 ! D-glucopyranose relationship: is_enantiomer_of CHEBI:37630 ! alpha-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-DVKNGEFBSA-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:17996 name: chloride namespace: chebi_ontology alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] subset: 3_STAR synonym: "Chloride" EXACT [KEGG_COMPOUND] synonym: "chloride" EXACT [UniProt] synonym: "chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CHLORIDE ION" RELATED [PDBeChem] synonym: "Chloride ion" RELATED [KEGG_COMPOUND] synonym: "Chloride(1-)" RELATED [ChemIDplus] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorine anion" RELATED [NIST_Chemistry_WebBook] synonym: "Cl(-)" RELATED [IUPAC] synonym: "Cl-" RELATED [KEGG_COMPOUND] xref: Beilstein:3587171 {source="Beilstein"} xref: CAS:16887-00-6 {source="ChemIDplus"} xref: CAS:16887-00-6 {source="NIST Chemistry WebBook"} xref: CAS:16887-00-6 {source="KEGG COMPOUND"} xref: Gmelin:14910 {source="Gmelin"} xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 {source="UM-BBD"} is_a: CHEBI:16042 ! halide anion is_a: CHEBI:33432 ! monoatomic chlorine relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17883 ! hydrogen chloride property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH/h1H/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VEXZGXHMUGYJMC-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl-]" xsd:string [Term] id: CHEBI:18059 name: lipid namespace: chebi_ontology alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] subset: 3_STAR synonym: "Lipid" EXACT [KEGG_COMPOUND] synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:18133 name: hexose namespace: chebi_ontology alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] subset: 3_STAR synonym: "Hexose" EXACT [KEGG_COMPOUND] synonym: "hexoses" RELATED [ChEBI] synonym: "WURCS=2.0/1,1,0/[axxxxh-1x_1-5_2*NCC/3=O]/1/" RELATED [GlyTouCan] xref: GlyGen:G70994MS xref: GlyTouCan:G70994MS xref: KEGG:C00738 is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:18140 name: hydrogen halide namespace: chebi_ontology alt_id: CHEBI:13368 alt_id: CHEBI:37140 alt_id: CHEBI:5599 subset: 3_STAR synonym: "HX" RELATED [UniProt] synonym: "hydrogen halide" EXACT [IUPAC] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen halides" RELATED [ChEBI] is_a: CHEBI:33405 ! hydracid relationship: has_role CHEBI:138103 ! inorganic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HX" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1.008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1.00783" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[F,Cl,Br,I]" xsd:string [Term] id: CHEBI:18154 name: polysaccharide namespace: chebi_ontology alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] subset: 3_STAR synonym: "Glycan" RELATED [KEGG_COMPOUND] synonym: "Glycane" RELATED [ChEBI] synonym: "glycans" RELATED [IUPAC] synonym: "Glykan" RELATED [ChEBI] synonym: "Glykane" RELATED [ChEBI] synonym: "polisacarido" RELATED [ChEBI] synonym: "polisacaridos" RELATED [IUPAC] synonym: "Polysaccharide" EXACT [KEGG_COMPOUND] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00420 is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:167559 ! glycan is_a: CHEBI:33694 ! biomacromolecule [Term] id: CHEBI:18208 name: benzylpenicillin namespace: chebi_ontology alt_id: CHEBI:14743 alt_id: CHEBI:25866 alt_id: CHEBI:45073 alt_id: CHEBI:7962 def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "bencilpenicilina" RELATED INN [ChemIDplus] synonym: "bensylpenicillin" RELATED [ChEBI] synonym: "benzyl benicillin" RELATED [ChEBI] synonym: "Benzylpenicillin" EXACT [KEGG_COMPOUND] synonym: "benzylpenicillin" RELATED INN [KEGG_DRUG] synonym: "benzylpenicilline" RELATED INN [ChemIDplus] synonym: "benzylpenicillinic acid" RELATED [ChemIDplus] synonym: "benzylpenicillinum" RELATED INN [ChemIDplus] synonym: "free penicillin II" RELATED [ChemIDplus] synonym: "PCG" RELATED [ChEBI] synonym: "PENICILLIN G" RELATED [PDBeChem] synonym: "Penicillin G" RELATED [KEGG_COMPOUND] synonym: "PG" RELATED [ChEBI] xref: Beilstein:44740 {source="Beilstein"} xref: CAS:61-33-6 {source="ChemIDplus"} xref: CAS:61-33-6 {source="KEGG COMPOUND"} xref: Drug_Central:2082 {source="DrugCentral"} xref: DrugBank:DB01053 xref: Gmelin:781913 {source="Gmelin"} xref: HMDB:HMDB0015186 xref: KEGG:C05551 xref: KEGG:D02336 xref: LINCS:LSM-3229 xref: Patent:US3024169 xref: PDBeChem:PNN xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11431418 {source="Europe PMC"} xref: PMID:11906332 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:12850488 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:16033609 {source="Europe PMC"} xref: PMID:1709917 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:24485692 {source="Europe PMC"} xref: PMID:24631718 {source="Europe PMC"} xref: PMID:25998949 {source="Europe PMC"} xref: PMID:27731424 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:29355985 {source="Europe PMC"} xref: PMID:6161899 {source="Europe PMC"} xref: PMID:7602118 {source="Europe PMC"} xref: PMID:7716788 {source="Europe PMC"} xref: Reaxys:44740 {source="Reaxys"} xref: Wikipedia:Benzylpenicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:53000 ! epitope relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:51354 ! benzylpenicillin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H18N2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JGSARLDLIJGVTE-MBNYWOFBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "334.392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "334.09873" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O" xsd:string [Term] id: CHEBI:18254 name: ribonucleoside namespace: chebi_ontology alt_id: CHEBI:13014 alt_id: CHEBI:13015 alt_id: CHEBI:13685 alt_id: CHEBI:21085 alt_id: CHEBI:26560 alt_id: CHEBI:4240 alt_id: CHEBI:8844 def: "Any nucleoside where the sugar component is D-ribose." [] subset: 3_STAR synonym: "a ribonucleoside" RELATED [UniProt] synonym: "Ribonucleoside" EXACT [KEGG_COMPOUND] synonym: "ribonucleosides" RELATED [ChEBI] xref: KEGG:C00911 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:47019 ! dihydroxytetrahydrofuran property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9O4R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.123" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.05008" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:18257 name: ornithine namespace: chebi_ontology alt_id: CHEBI:7784 def: "An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5." [] subset: 3_STAR synonym: "2,5-Diaminopentanoic acid" RELATED [KEGG_COMPOUND] synonym: "2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Diaminovaleric acid" RELATED [KEGG_COMPOUND] synonym: "DL-Ornithine" RELATED [ChemIDplus] synonym: "Orn" RELATED [IUPAC] synonym: "Ornithine" EXACT [KEGG_COMPOUND] synonym: "ornithine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1722296 {source="Beilstein"} xref: CAS:616-07-9 {source="ChemIDplus"} xref: Gmelin:847696 {source="Gmelin"} xref: KEGG:C01602 xref: KNApSAcK:C00001384 xref: PMID:15449570 {source="Europe PMC"} xref: PMID:17190852 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: Reaxys:1722296 {source="Reaxys"} is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32964 ! ornithinate relationship: is_conjugate_base_of CHEBI:46912 ! ornithinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "132.16106" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "132.08988" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(N)C(O)=O" xsd:string [Term] id: CHEBI: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: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:18310 name: alkane namespace: chebi_ontology alt_id: CHEBI:13435 alt_id: CHEBI:22317 alt_id: CHEBI:2576 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] subset: 3_STAR synonym: "alcane" RELATED [IUPAC] synonym: "alcanes" RELATED [IUPAC] synonym: "alcano" RELATED [IUPAC] synonym: "alcanos" RELATED [IUPAC] synonym: "Alkan" RELATED [ChEBI] synonym: "Alkane" EXACT [KEGG_COMPOUND] synonym: "alkane" EXACT IUPAC_NAME [IUPAC] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC] synonym: "an alkane" RELATED [UniProt] synonym: "RH" RELATED [KEGG_COMPOUND] xref: KEGG:C01371 is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33653 ! aliphatic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.035" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.02348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[*]" xsd:string [Term] id: CHEBI:18320 name: 1,4-dithiothreitol namespace: chebi_ontology alt_id: CHEBI:11174 alt_id: CHEBI:23854 alt_id: CHEBI:4664 def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." [] subset: 3_STAR synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" RELATED [NIST_Chemistry_WebBook] synonym: "1,4-Dithiothreitol" EXACT [KEGG_COMPOUND] synonym: "1,4-dithiothreitol" EXACT [UniProt] synonym: "Cleland's reagent" RELATED [NIST_Chemistry_WebBook] synonym: "Dithiothreitol" RELATED [KEGG_COMPOUND] synonym: "Dithiotreitol" RELATED [ChemIDplus] synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" RELATED [ChemIDplus] synonym: "DTL" RELATED [ChEBI] synonym: "DTT" RELATED [ChEBI] synonym: "rac-Dithiothreitol" RELATED [ChemIDplus] synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC] synonym: "threo-1,4-Dimercapto-2,3-butanediol" RELATED [KEGG_COMPOUND] xref: Beilstein:8144556 {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: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: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: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:184381 name: bacitracin A zwitterion namespace: chebi_ontology subset: 2_STAR synonym: "bacitracin A" RELATED [UniProt] xref: MetaCyc:CPD-19353 {source="SUBMITTER"} is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:28669 ! bacitracin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C66H103N17O16S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CLKOFPXJLQSYAH-ABRJDSQDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1422.710" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1421.74894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1(C(N[C@H](CC=2C=CC=CC2)C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(NCCCC[C@@H](C(N[C@@H](C(N1)=O)CCC[NH3+])=O)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H]3N=C(SC3)[C@H]([C@H](CC)C)[NH3+])=O)CC(C)C)=O)CCC([O-])=O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CC(=O)[O-])=O)CC4=CNC=N4)=O)[C@@H](C)CC" xsd:string [Term] id: CHEBI:18946 name: delta-lactone namespace: chebi_ontology def: "A lactone having a six-membered lactone ring." [] subset: 3_STAR synonym: "1,5-lactone" RELATED [ChEBI] synonym: "1,5-lactones" RELATED [ChEBI] synonym: "delta-lactona" RELATED [ChEBI] synonym: "delta-lactonas" RELATED [ChEBI] synonym: "delta-lactone" EXACT [ChEBI] synonym: "delta-lactones" RELATED [ChEBI] is_a: CHEBI:25000 ! lactone [Term] id: CHEBI:190303 name: inorganic potassium salt namespace: chebi_ontology def: "A potassium salt that lacks C-H bonds" [] subset: 2_STAR is_a: CHEBI:167164 ! mineral nutrient is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26218 ! potassium salt [Term] id: CHEBI:190509 name: imipenem zwitterion namespace: chebi_ontology def: "Zwitterionic form of imipenem having an anionic carboxy group and a protonated methaneimidamido group; major species at pH 7.3." [] subset: 3_STAR synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminiomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "imipenem" RELATED [UniProt] is_a: CHEBI:27369 ! zwitterion relationship: is_tautomer_of CHEBI:471744 ! imipenem property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSKVGTPCRGIANV-ZXFLCMHBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.09398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O" xsd:string [Term] id: CHEBI:19129 name: 11alpha-hydroxy steroid namespace: chebi_ontology subset: 3_STAR synonym: "11alpha-hydroxy steroids" RELATED [ChEBI] is_a: CHEBI:36841 ! 11-hydroxy steroid [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:192979 name: nystatin A2 namespace: chebi_ontology subset: 3_STAR synonym: "(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,7,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nystatin A2" EXACT [ChemIDplus] xref: CAS:65086-32-0 {source="ChemIDplus"} xref: PMID:15504830 {source="Europe PMC"} is_a: CHEBI:59676 ! nystatins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H75NO16" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H75NO16/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-21-36(63-46-44(57)41(48)43(56)31(4)62-46)25-38-40(45(58)59)37(53)27-47(60,64-38)26-33(50)20-17-19-32(49)22-34(51)23-35(52)24-39(54)61-30(3)29(2)42(28)55/h5-6,8,10-16,18,21,28-38,40-44,46,49-53,55-57,60H,7,9,17,19-20,22-27,48H2,1-4H3,(H,58,59)/b6-5+,10-8+,13-11+,14-12+,18-15+,21-16+/t28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RALQCAVZSAUESR-XTEMEEEFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "910.108" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "909.50859" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" 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:204928 name: cefotaxime namespace: chebi_ontology alt_id: CHEBI:112504 alt_id: CHEBI:3497 alt_id: CHEBI:41475 def: "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] subset: 3_STAR synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cefotaxima" RELATED INN [ChemIDplus] synonym: "cefotaxime" RELATED INN [KEGG_DRUG] synonym: "cefotaximum" RELATED INN [ChemIDplus] synonym: "Cephotaxime" RELATED [ChemIDplus] xref: Beilstein:1096643 {source="Beilstein"} xref: CAS:63527-52-6 {source="ChemIDplus"} xref: CAS:63527-52-6 {source="KEGG DRUG"} xref: CAS:63527-52-6 {source="KEGG COMPOUND"} xref: CAS:63527-52-6 {source="DrugBank"} xref: Drug_Central:546 {source="DrugCentral"} xref: DrugBank:DB00493 xref: KEGG:C06885 xref: KEGG:D07647 xref: Patent:DE2556736 xref: Patent:DE2702501 xref: Patent:US4098888 xref: Patent:US4152432 xref: PDBeChem:CE3 xref: PMID:10866367 {source="ChEMBL"} xref: PMID:11034276 {source="Europe PMC"} xref: PMID:11061623 {source="Europe PMC"} xref: PMID:11677129 {source="ChEMBL"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:14512220 {source="Europe PMC"} xref: PMID:1502708 {source="Europe PMC"} xref: PMID:15164972 {source="Europe PMC"} xref: PMID:15361989 {source="Europe PMC"} xref: PMID:15969234 {source="Europe PMC"} xref: PMID:1635063 {source="ChEMBL"} xref: PMID:17006042 {source="Europe PMC"} xref: PMID:17386217 {source="Europe PMC"} xref: PMID:18611527 {source="Europe PMC"} xref: PMID:19741292 {source="Europe PMC"} xref: PMID:21425867 {source="Europe PMC"} xref: PMID:24038683 {source="Europe PMC"} xref: PMID:24211456 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:9131470 {source="Europe PMC"} xref: Reaxys:1096643 {source="Reaxys"} xref: Wikipedia:Cefotaxime is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:36816 ! oxime O-ether is_a: CHEBI:38418 ! 1,3-thiazoles relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53670 ! cefotaxime(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H17N5O7S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "GPRBEKHLDVQUJE-QSWIMTSFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "455.46500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "455.05694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" xsd:string [Term] id: CHEBI:20854 name: ATP synthase inhibitor namespace: chebi_ontology def: "A mitochondrial respiratory-chain inhibitor that interferes with the action of ATP synthase." [] subset: 3_STAR is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:73216 ! EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor [Term] id: CHEBI:209807 name: cefoxitin namespace: chebi_ontology alt_id: CHEBI:3500 alt_id: CHEBI:41436 alt_id: CHEBI:471714 alt_id: CHEBI:658070 def: "A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase." [] subset: 3_STAR synonym: "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cefoxitin" EXACT [ChemIDplus] synonym: "cefoxitin" RELATED INN [KEGG_DRUG] synonym: "cefoxitina" RELATED INN [ChemIDplus] synonym: "cefoxitine" RELATED INN [ChemIDplus] synonym: "cefoxitinum" RELATED INN [ChemIDplus] synonym: "ceftoxitin" RELATED INN [ChemIDplus] synonym: "Cephoxitin" RELATED [ChemIDplus] synonym: "CFX" RELATED [KEGG_DRUG] synonym: "Rephoxitin" RELATED [ChemIDplus] xref: Beilstein:4216947 {source="Beilstein"} xref: CAS:35607-66-0 {source="ChemIDplus"} xref: CAS:35607-66-0 {source="KEGG COMPOUND"} xref: Drug_Central:550 {source="DrugCentral"} xref: DrugBank:DB01331 xref: HMDB:HMDB0015426 xref: KEGG:C06887 xref: KEGG:D02345 xref: LINCS:LSM-5786 xref: Patent:DE2129675 xref: Patent:DE2203653 xref: Patent:US4297488 xref: PDBeChem:CFX xref: PMID:12569987 {source="Europe PMC"} xref: PMID:17043131 {source="ChEMBL"} xref: PMID:17178800 {source="ChEMBL"} xref: PMID:17220412 {source="ChEMBL"} xref: PMID:17353248 {source="ChEMBL"} xref: PMID:17387156 {source="ChEMBL"} xref: PMID:17923492 {source="ChEMBL"} xref: PMID:18056283 {source="ChEMBL"} xref: PMID:18070972 {source="ChEMBL"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:8360877 {source="ChEMBL"} xref: Reaxys:4216947 {source="Reaxys"} xref: Wikipedia:Cefoxitin is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:55429 ! cephamycin is_a: CHEBI:72588 ! semisynthetic derivative is_a: CHEBI:88225 ! beta-lactam antibiotic allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53655 ! cefoxitin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H17N3O7S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WZOZEZRFJCJXNZ-ZBFHGGJFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "427.45200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "427.05079" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=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: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:22153 name: acaricide namespace: chebi_ontology def: "A substance used to destroy pests of the subclass Acari (mites and ticks)." [] subset: 3_STAR synonym: "acaricides" RELATED [ChEBI] synonym: "Akarizid" RELATED [ChEBI] synonym: "Akarizide" RELATED [ChEBI] synonym: "miticide" RELATED [ChEBI] xref: Wikipedia:Acaricide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:22160 name: acetamides namespace: chebi_ontology def: "Compounds with the general formula RNHC(=O)CH3." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI: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:22314 name: alkali metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal" RELATED [ChEBI] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC] synonym: "Alkalimetall" RELATED [ChEBI] synonym: "Alkalimetalle" RELATED [ChEBI] synonym: "metal alcalin" RELATED [ChEBI] synonym: "metal alcalino" RELATED [ChEBI] synonym: "metales alcalinos" RELATED [ChEBI] synonym: "metaux alcalins" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22315 name: alkaloid namespace: chebi_ontology def: "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids." [] subset: 3_STAR synonym: "alcaloide" RELATED [ChEBI] synonym: "alcaloides" RELATED [ChEBI] synonym: "Alkaloid" EXACT [ChEBI] synonym: "Alkaloide" RELATED [ChEBI] synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Alkaloid is_a: CHEBI:35352 ! organonitrogen compound relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:22323 name: alkyl group namespace: chebi_ontology def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] subset: 3_STAR synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC] synonym: "groupe alkyle" RELATED [IUPAC] synonym: "grupo alquilo" RELATED [IUPAC] synonym: "grupos alquilo" RELATED [IUPAC] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:18310 ! alkane [Term] id: CHEBI:22390 name: alpha-D-glucoside namespace: chebi_ontology subset: 3_STAR synonym: "alpha-D-glucoside" EXACT [ChEBI] synonym: "alpha-D-glucosides" RELATED [ChEBI] synonym: "an alpha-D-glucoside" RELATED [UniProt] is_a: CHEBI:35436 ! D-glucoside is_a: CHEBI:60979 ! alpha-glucoside relationship: has_functional_parent CHEBI:17925 ! alpha-D-glucose [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: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: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: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:22565 name: ansamycin namespace: chebi_ontology def: "A class of macrocyclic lactams that consist of an aromatic (phenyl or naphthyl) or quinonoid (benzoquinone or naphthoquinone) moiety that is bridged by an aliphatic chain." [] subset: 3_STAR xref: Wikipedia:Ansamycin is_a: CHEBI:24995 ! lactam is_a: CHEBI:26188 ! polyketide is_a: CHEBI:51026 ! macrocycle [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: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:22695 name: base namespace: chebi_ontology def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] subset: 3_STAR synonym: "Base" EXACT [ChEBI] synonym: "base" EXACT [ChEBI] synonym: "base" EXACT IUPAC_NAME [IUPAC] synonym: "Base1" RELATED [KEGG_COMPOUND] synonym: "Base2" RELATED [KEGG_COMPOUND] synonym: "Basen" RELATED [ChEBI] synonym: "bases" RELATED [ChEBI] synonym: "Nucleobase" RELATED [KEGG_COMPOUND] xref: KEGG:C00701 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22702 name: benzamides namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22645 ! arenecarboxamide [Term] id: CHEBI:22712 name: benzenes namespace: chebi_ontology def: "Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:22713 name: arenesulfonate oxoanion namespace: chebi_ontology subset: 3_STAR synonym: "arenesulfonates" RELATED [ChEBI] is_a: CHEBI:33554 ! organosulfonate oxoanion relationship: is_conjugate_base_of CHEBI:33555 ! arenesulfonic acid [Term] id: CHEBI:22715 name: benzimidazoles namespace: chebi_ontology def: "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring." [] subset: 3_STAR is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:22718 name: benzoates namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid." [] subset: 3_STAR synonym: "benzoate anion" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion is_a: CHEBI:91007 ! aromatic carboxylate [Term] id: CHEBI:22723 name: benzoic acids namespace: chebi_ontology def: "Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33859 ! aromatic carboxylic acid [Term] id: CHEBI:22727 name: benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrans" RELATED [ChEBI] xref: Wikipedia:Benzopyran is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:22728 name: benzopyrrole namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrroles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:22888 name: biphenyls namespace: chebi_ontology def: "Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36820 ! ring assembly is_a: CHEBI:64459 ! biaryl [Term] id: CHEBI: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: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: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:22986 name: calcium ionophore namespace: chebi_ontology subset: 3_STAR synonym: "calcium ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:23003 name: carbamate ester namespace: chebi_ontology def: "Any ester of carbamic acid or its N-substituted derivatives." [] subset: 3_STAR synonym: "carbamate esters" RELATED [ChEBI] synonym: "carbamates" RELATED [ChEBI] xref: Wikipedia:Carbamate is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23004 name: carbamoyl group namespace: chebi_ontology def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid." [] subset: 3_STAR synonym: "-C(O)NH2" RELATED [ChEBI] synonym: "-CONH2" RELATED [IUPAC] synonym: "aminocarbonyl" RELATED [IUPAC] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbamyl" RELATED [ChEBI] synonym: "carbamyl group" RELATED [ChEBI] synonym: "carboxamide" RELATED [IUPAC] xref: PMID:24168430 {source="Europe PMC"} is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2NO" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.03272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.01364" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "*C(N)=O" xsd:string [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic namespace: chebi_ontology def: "Any carbohydrate derivative that exhibits antibiotic activity." [] subset: 3_STAR is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI: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: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:23114 name: chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "chloride salts" RELATED [ChEBI] synonym: "chlorides" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17996 ! chloride [Term] id: CHEBI:23116 name: chlorine atom namespace: chebi_ontology subset: 3_STAR synonym: "17Cl" RELATED [IUPAC] synonym: "Chlor" RELATED [ChEBI] synonym: "chlore" RELATED [ChEBI] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC] synonym: "chlorine" RELATED [ChEBI] synonym: "chlorum" RELATED [ChEBI] synonym: "Cl" RELATED [IUPAC] synonym: "cloro" RELATED [ChEBI] xref: WebElements:Cl is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cl" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZAMOUSCENKQFHK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "35.45270" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "34.96885" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cl]" xsd:string [Term] id: CHEBI:23117 name: chlorine molecular entity namespace: chebi_ontology def: "A halogen molecular entity containing one or more atoms of chlorine." [] subset: 3_STAR is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:23116 ! chlorine atom [Term] id: CHEBI:23132 name: chlorobenzenes namespace: chebi_ontology def: "Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:23213 name: choline ester namespace: chebi_ontology alt_id: CHEBI:3666 subset: 3_STAR synonym: "choline esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester relationship: has_functional_parent CHEBI:15354 ! choline [Term] id: CHEBI:23217 name: cholines namespace: chebi_ontology def: "A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:23232 name: chromenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23239 name: chromopeptide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic [Term] id: CHEBI:23357 name: cofactor namespace: chebi_ontology def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] subset: 3_STAR synonym: "cofactor" EXACT [IUPAC] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Cofactor_(biochemistry) is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23366 name: compatible osmolytes namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25728 ! osmolyte [Term] id: CHEBI:23367 name: molecular entity namespace: chebi_ontology def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] subset: 3_STAR synonym: "entidad molecular" RELATED [IUPAC] synonym: "entidades moleculares" RELATED [IUPAC] synonym: "entite moleculaire" RELATED [IUPAC] synonym: "molecular entities" RELATED [IUPAC] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC] synonym: "molekulare Entitaet" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity [Term] id: CHEBI:23377 name: copper molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "copper compounds" RELATED [ChEBI] synonym: "copper molecular entities" RELATED [ChEBI] synonym: "copper molecular entity" EXACT [ChEBI] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:28694 ! copper atom [Term] id: CHEBI:23378 name: copper cation namespace: chebi_ontology subset: 3_STAR synonym: "copper cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper cations" RELATED [ChEBI] synonym: "Cu cation" RELATED [UniProt] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37404 ! elemental copper relationship: has_role CHEBI:23357 ! cofactor property_value: http://purl.obolibrary.org/obo/chebi/formula "Cu" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "63.546" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "62.92960" xsd:string [Term] id: CHEBI:23403 name: coumarins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:23414 name: copper(II) sulfate namespace: chebi_ontology def: "A metal sulfate compound having copper(2+) as the metal ion." [] subset: 3_STAR synonym: "copper sulfate" RELATED [ChemIDplus] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Copper(II) sulfate" EXACT [KEGG_COMPOUND] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Cupric sulfate" RELATED [ChemIDplus] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus] synonym: "CuSO4" RELATED [IUPAC] xref: CAS:7758-98-7 {source="ChemIDplus"} xref: CAS:7758-98-7 {source="KEGG COMPOUND"} xref: Gmelin:8294 {source="Gmelin"} xref: KEGG:C18713 xref: PMID:10469300 {source="Europe PMC"} xref: PMID:29079364 {source="Europe PMC"} xref: PMID:8566016 {source="Europe PMC"} xref: PPDB:178 xref: Wikipedia:Copper(II)_sulfate is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:29036 ! copper(2+) relationship: has_role CHEBI:139492 ! sensitiser relationship: has_role CHEBI:149552 ! emetic 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 "CuO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Cu.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 "ARUVKPQLZAKDPS-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "159.60960" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "158.88133" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Cu++].[O-]S([O-])(=O)=O" xsd:string [Term] id: CHEBI:23424 name: cyanides namespace: chebi_ontology def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] subset: 3_STAR synonym: "cyanides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:23443 name: cyclic amide namespace: chebi_ontology alt_id: CHEBI:3990 subset: 3_STAR synonym: "cyclic amide" EXACT [ChEBI] synonym: "cyclic amides" RELATED [ChEBI] is_a: CHEBI:32988 ! amide [Term] id: CHEBI: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:23503 name: 4-amino-1,2-oxazolidin-3-one namespace: chebi_ontology def: "A member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group." [] subset: 3_STAR synonym: "4-amino-1,2-oxazolidin-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "cycloserine" RELATED [ChEBI] xref: CAS:68-39-3 {source="KEGG COMPOUND"} xref: KEGG:C06682 is_a: CHEBI:26649 ! serine derivative is_a: CHEBI:38329 ! oxazolidines is_a: CHEBI:50994 ! primary amino compound is_a: CHEBI:75606 ! hydroxamic acid ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYDCUQKUCUHJBH-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.09190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1CONC1=O" xsd:string [Term] id: CHEBI:23636 name: deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:23643 name: depsipeptide namespace: chebi_ontology def: "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating." [] subset: 3_STAR synonym: "Depsipeptid" RELATED [ChEBI] synonym: "depsipeptides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23666 name: diamine namespace: chebi_ontology def: "Any polyamine that contains two amino groups." [] subset: 3_STAR synonym: "diamines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:23677 name: diazole namespace: chebi_ontology def: "An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] subset: 3_STAR synonym: "diazoles" RELATED [ChEBI] is_a: CHEBI:68452 ! azole [Term] id: CHEBI:23697 name: dichlorobenzene namespace: chebi_ontology def: "Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions." [] subset: 3_STAR synonym: "Dichlorbenzol" RELATED [ChEBI] synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC] synonym: "dichlorobenzene" EXACT [ChEBI] synonym: "dichlorobenzenes" RELATED [ChEBI] is_a: CHEBI:23132 ! chlorobenzenes property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H4Cl2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "147.002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "145.96901" xsd:string [Term] id: CHEBI:23763 name: pyrroline namespace: chebi_ontology def: "Any organic heteromonocyclic compound with a structure based on a dihydropyrrole." [] subset: 3_STAR synonym: "dihydropyrrole" RELATED [ChemIDplus] synonym: "pyrroline" EXACT [ChemIDplus] synonym: "pyrrolines" RELATED [ChEBI] xref: CAS:28350-87-0 {source="ChemIDplus"} xref: Wikipedia:Pyrroline is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound 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/mass "69.105" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "69.05785" 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:23824 name: diol namespace: chebi_ontology def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] subset: 3_STAR synonym: "diols" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Diol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI: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 [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:23905 name: monoatomic anion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:24867 ! monoatomic ion [Term] id: CHEBI:23906 name: monoatomic cation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic cations" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:23924 name: enzyme inhibitor namespace: chebi_ontology def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] subset: 3_STAR synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC] synonym: "enzyme inhibitors" RELATED [ChEBI] synonym: "inhibidor enzimatico" RELATED [ChEBI] synonym: "inhibidores enzimaticos" RELATED [ChEBI] synonym: "inhibiteur enzymatique" RELATED [ChEBI] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23953 name: erythromycins namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_functional_parent CHEBI:23955 ! erythronolide [Term] id: CHEBI:23955 name: erythronolide namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:23981 name: ethanolamines namespace: chebi_ontology subset: 3_STAR synonym: "ethanolamine" RELATED [ChEBI] is_a: CHEBI:22478 ! amino alcohol [Term] id: CHEBI: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:24068 name: fluoroamino acid namespace: chebi_ontology def: "An organofluorine compound that consists of an amino acid substituted by a fluoro group." [] subset: 3_STAR synonym: "fluoroamino acids" RELATED [ChEBI] is_a: CHEBI:24470 ! haloamino acid is_a: CHEBI:37143 ! organofluorine compound [Term] id: CHEBI:24079 name: formamides namespace: chebi_ontology def: "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H)." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:24127 name: fungicide namespace: chebi_ontology def: "A substance used to destroy fungal pests." [] subset: 3_STAR synonym: "fungicides" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide is_a: CHEBI:35718 ! antifungal agent [Term] id: CHEBI:24129 name: furans namespace: chebi_ontology def: "Compounds containing at least one furan ring." [] subset: 3_STAR synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:24271 name: glucosamines namespace: chebi_ontology def: "Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group." [] subset: 3_STAR is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24278 name: glucoside namespace: chebi_ontology subset: 3_STAR synonym: "glucosides" RELATED [ChEBI] is_a: CHEBI:35313 ! hexoside [Term] id: CHEBI: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:24396 name: glycopeptide namespace: chebi_ontology alt_id: CHEBI:24395 alt_id: CHEBI:5478 def: "Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide." [] subset: 3_STAR synonym: "glycopeptides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:16670 ! peptide is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:24400 name: glycoside namespace: chebi_ontology def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] subset: 3_STAR synonym: "glycosides" EXACT IUPAC_NAME [IUPAC] synonym: "glycosides" RELATED [ChEBI] synonym: "O-glycoside" RELATED [ChEBI] synonym: "O-glycosides" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:24431 name: chemical entity namespace: chebi_ontology def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] subset: 3_STAR synonym: "chemical entity" EXACT [UniProt] is_a: BFO:0000040 ! material entity [Term] id: CHEBI:24432 name: biological role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof within a biological context." [] subset: 3_STAR synonym: "biological function" RELATED [ChEBI] is_a: BFO:0000023 ! role is_a: CHEBI:50906 ! role [Term] id: CHEBI:24433 name: group namespace: chebi_ontology def: "A defined linked collection of atoms or a single atom within a molecular entity." [] subset: 3_STAR synonym: "group" EXACT IUPAC_NAME [IUPAC] synonym: "groupe" RELATED [IUPAC] synonym: "grupo" RELATED [IUPAC] synonym: "grupos" RELATED [IUPAC] synonym: "Gruppe" RELATED [ChEBI] synonym: "Rest" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity relationship: has_part CHEBI:33250 ! atom [Term] id: CHEBI:24436 name: guanidines namespace: chebi_ontology def: "Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound [Term] id: CHEBI:24470 name: haloamino acid namespace: chebi_ontology def: "Any non-proteinogenic amino acid carrying at least one halo group." [] subset: 3_STAR synonym: "haloamino acids" RELATED [ChEBI] is_a: CHEBI:83820 ! non-proteinogenic amino acid [Term] id: CHEBI:24471 name: halogen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "halogen compounds" RELATED [ChEBI] synonym: "halogen molecular entities" RELATED [ChEBI] synonym: "halogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:24473 ! halogen [Term] id: CHEBI: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:24531 name: heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:24532 name: organic heterocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] subset: 3_STAR synonym: "organic heterocycle" RELATED [ChEBI] synonym: "organic heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33832 ! organic cyclic compound is_a: CHEBI:5686 ! heterocyclic compound [Term] id: CHEBI:24533 name: heterodetic cyclic peptide namespace: chebi_ontology def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] subset: 3_STAR synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "heterodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique heterodetique" RELATED [IUPAC] synonym: "peptido ciclico heterodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24583 name: hexitol namespace: chebi_ontology subset: 3_STAR synonym: "hexitol" EXACT [ChEBI] synonym: "hexitols" RELATED [ChEBI] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:24586 name: hexosamine namespace: chebi_ontology def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." [] subset: 3_STAR synonym: "hexosamine" EXACT [ChEBI] synonym: "hexosamines" RELATED [ChEBI] is_a: CHEBI:60926 ! amino monosaccharide [Term] id: CHEBI:24613 name: homodetic cyclic peptide namespace: chebi_ontology def: "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages." [] subset: 3_STAR synonym: "homodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "homodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique homodetique" RELATED [IUPAC] synonym: "peptido ciclico homodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24621 name: hormone namespace: chebi_ontology def: "Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds." [] subset: 3_STAR synonym: "endocrine" RELATED [ChEBI] synonym: "hormones" RELATED [ChEBI] is_a: CHEBI:33280 ! molecular messenger is_a: CHEBI:48705 ! agonist [Term] id: CHEBI: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:24632 name: hydrocarbon namespace: chebi_ontology def: "A compound consisting of carbon and hydrogen only." [] subset: 3_STAR synonym: "hidrocarburo" RELATED [IUPAC] synonym: "hidrocarburos" RELATED [IUPAC] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbure" RELATED [IUPAC] synonym: "Kohlenwasserstoff" RELATED [ChEBI] synonym: "Kohlenwasserstoffe" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:24648 name: hydroxamic acid anion namespace: chebi_ontology def: "An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid." [] subset: 3_STAR synonym: "hydroxamate" RELATED [ChEBI] synonym: "hydroxamates" RELATED [ChEBI] synonym: "hydroxamic acid anions" RELATED [ChEBI] synonym: "hydroxamic anion" RELATED [ChEBI] synonym: "hydroxamic anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:24650 name: hydroxamic acid namespace: chebi_ontology def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] subset: 3_STAR synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxamic acids" RELATED [ChEBI] synonym: "N-hydroxy amide" RELATED [ChEBI] synonym: "N-hydroxy amides" RELATED [ChEBI] synonym: "N-hydroxy-amide" RELATED [ChEBI] synonym: "N-hydroxy-amides" RELATED [ChEBI] synonym: "N-hydroxyamide" RELATED [ChEBI] synonym: "N-hydroxyamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide relationship: is_conjugate_acid_of CHEBI:24648 ! hydroxamic acid anion [Term] id: CHEBI:24651 name: hydroxides namespace: chebi_ontology def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] subset: 3_STAR is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:43176 ! hydroxy group [Term] id: CHEBI:24654 name: hydroxy fatty acid namespace: chebi_ontology def: "Any fatty acid carrying one or more hydroxy substituents." [] subset: 3_STAR synonym: "hydroxy fatty acids" RELATED [LIPID_MAPS] xref: LIPID_MAPS_class:LMFA0105 {source="LIPID MAPS"} xref: PMID:18296335 {source="Europe PMC"} xref: PMID:6419288 {source="Europe PMC"} xref: PMID:8274032 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid is_a: CHEBI:35868 ! hydroxy monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:59835 ! hydroxy fatty acid anion [Term] id: CHEBI:24669 name: hydroxy carboxylic acid namespace: chebi_ontology def: "Any carboxylic acid with at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy carboxylic acids" RELATED [ChEBI] synonym: "hydroxycarboxylic acid" RELATED [ChEBI] synonym: "hydroxycarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:24675 name: hydroxybenzoate namespace: chebi_ontology def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:24676 name: hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:50778 def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] subset: 3_STAR synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:24675 ! hydroxybenzoate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H6O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.121" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.03169" xsd:string [Term] id: CHEBI:2468 name: secondary alpha-hydroxy ketone namespace: chebi_ontology def: "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing one hydrogen and one organyl group. Secondary alpha-hydroxy ketones are also known as acyloins, and are formally derived from reductive coupling of two carboxylic acid groups." [] subset: 3_STAR synonym: "acyloin" RELATED [ChEBI] synonym: "acyloins" RELATED [ChEBI] synonym: "secondary alpha-hydroxy ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxy-ketones" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketone" RELATED [ChEBI] synonym: "secondary alpha-hydroxyketones" RELATED [ChEBI] xref: Wikipedia:Acyloin is_a: CHEBI:139588 ! alpha-hydroxy ketone is_a: CHEBI:35681 ! secondary alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.036" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "58.00548" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(=O)*)(O)([H])*" xsd:string [Term] id: CHEBI:24712 name: hydroxymethyl group namespace: chebi_ontology subset: 3_STAR synonym: "-CH2-OH" RELATED [IUPAC] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC] synonym: "serine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "31.03392" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.01839" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(*)O" xsd:string [Term] id: CHEBI:24753 name: hygromycin namespace: chebi_ontology subset: 3_STAR synonym: "hygromycins" RELATED [ChEBI] is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24780 name: imidazoles namespace: chebi_ontology def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." [] subset: 3_STAR is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:24782 name: imide namespace: chebi_ontology subset: 3_STAR synonym: "imide" EXACT [ChEBI] synonym: "imides" RELATED [ChEBI] is_a: CHEBI:33257 ! secondary amide [Term] id: CHEBI:24797 name: indole phytoalexin namespace: chebi_ontology subset: 3_STAR synonym: "indole phytoalexins" RELATED [ChEBI] is_a: CHEBI:24828 ! indoles relationship: has_role CHEBI:26115 ! phytoalexin [Term] id: CHEBI:24828 name: indoles namespace: chebi_ontology def: "Any compound containing an indole skeleton." [] subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24833 name: oxoacid namespace: chebi_ontology def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] subset: 3_STAR synonym: "oxacids" RELATED [ChEBI] synonym: "oxiacids" RELATED [ChEBI] synonym: "oxo acid" RELATED [ChEBI] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC] synonym: "oxy-acids" RELATED [ChEBI] synonym: "oxyacids" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides relationship: has_role CHEBI:39141 ! Bronsted acid [Term] id: CHEBI:24834 name: inorganic anion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:24835 name: inorganic molecular entity namespace: chebi_ontology def: "A molecular entity that contains no carbon." [] subset: 3_STAR synonym: "anorganische Verbindungen" RELATED [ChEBI] synonym: "inorganic compounds" RELATED [ChEBI] synonym: "inorganic entity" RELATED [ChEBI] synonym: "inorganic molecular entities" RELATED [ChEBI] synonym: "inorganics" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24836 name: inorganic oxide namespace: chebi_ontology subset: 3_STAR synonym: "inorganic oxides" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:24837 name: inorganic peroxide namespace: chebi_ontology def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] subset: 3_STAR synonym: "inorganic peroxide" EXACT [ChEBI] synonym: "inorganic peroxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:24839 name: inorganic salt namespace: chebi_ontology subset: 3_STAR synonym: "anorganisches Salz" RELATED [ChEBI] synonym: "inorganic salts" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24840 name: inorganic sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sulfate salts" RELATED [ChEBI] synonym: "inorganic sulfates" RELATED [ChEBI] is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:35175 ! sulfate salt [Term] id: CHEBI:24848 name: inositol namespace: chebi_ontology def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] subset: 3_STAR synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI] synonym: "inositol" EXACT [IUBMB] synonym: "inositols" EXACT IUPAC_NAME [IUPAC] synonym: "inositols" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:37206 ! hexol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CDAISMWEOUEBRE-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.15588" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.06339" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC1C(O)C(O)C(O)C(O)C1O" xsd:string [Term] id: CHEBI:24852 name: insecticide namespace: chebi_ontology def: "Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects." [] subset: 3_STAR synonym: "insecticides" RELATED [ChEBI] xref: Wikipedia:Insecticide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24859 name: iodine atom namespace: chebi_ontology def: "Chemical element with atomic number 53." [] subset: 3_STAR synonym: "53I" RELATED [IUPAC] synonym: "I" RELATED [ChEBI] synonym: "Iod" RELATED [ChEBI] synonym: "iode" RELATED [ChEBI] synonym: "iodine" EXACT IUPAC_NAME [IUPAC] synonym: "iodine" RELATED [ChEBI] synonym: "iodium" RELATED [ChEBI] synonym: "J" RELATED [ChEBI] synonym: "Jod" RELATED [ChEBI] synonym: "yodo" RELATED [ChEBI] xref: WebElements:I is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:77746 ! human metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/I" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZCYVEMRRCGMTRW-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.90447" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[I]" xsd:string [Term] id: CHEBI:24860 name: iodine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iodine compounds" RELATED [ChEBI] synonym: "iodine molecular entities" RELATED [ChEBI] synonym: "iodine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24859 ! iodine atom [Term] id: CHEBI:24866 name: salt namespace: chebi_ontology def: "A salt is an assembly of cations and anions." [] subset: 3_STAR synonym: "ionic compound" RELATED [ChEBI] synonym: "ionic compounds" RELATED [ChEBI] synonym: "sal" RELATED [ChEBI] synonym: "sales" RELATED [ChEBI] synonym: "salt" EXACT IUPAC_NAME [IUPAC] synonym: "salts" RELATED [ChEBI] synonym: "Salz" RELATED [ChEBI] synonym: "Salze" RELATED [ChEBI] synonym: "sel" RELATED [ChEBI] synonym: "sels" RELATED [ChEBI] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:22563 ! anion relationship: has_part CHEBI:36916 ! cation [Term] id: CHEBI:24867 name: monoatomic ion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:24868 name: organic salt namespace: chebi_ontology subset: 3_STAR synonym: "organic salts" RELATED [ChEBI] synonym: "organisches Salz" RELATED [ChEBI] is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24869 name: ionophore namespace: chebi_ontology def: "A compound which can carry specific ions through membranes of cells or organelles." [] subset: 3_STAR synonym: "ionophore" EXACT IUPAC_NAME [IUPAC] synonym: "ionophores" RELATED [ChEBI] xref: Wikipedia:Ionophore is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:24870 name: ion namespace: chebi_ontology def: "A molecular entity having a net electric charge." [] subset: 3_STAR synonym: "Ion" EXACT [ChEBI] synonym: "ion" EXACT IUPAC_NAME [IUPAC] synonym: "ion" EXACT [ChEBI] synonym: "Ionen" RELATED [ChEBI] synonym: "iones" RELATED [ChEBI] synonym: "ions" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI: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 [Term] id: CHEBI:24951 name: kanamycins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24995 name: lactam namespace: chebi_ontology def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "lactam" EXACT [IUPAC] synonym: "lactams" EXACT IUPAC_NAME [IUPAC] synonym: "lactams" RELATED [ChEBI] synonym: "Laktam" RELATED [ChEBI] synonym: "Laktame" RELATED [ChEBI] is_a: CHEBI:23443 ! cyclic amide is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25000 name: lactone namespace: chebi_ontology def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "Lacton" RELATED [ChEBI] synonym: "lactona" RELATED [IUPAC] synonym: "lactonas" RELATED [IUPAC] synonym: "lactone" EXACT IUPAC_NAME [IUPAC] synonym: "lactones" EXACT IUPAC_NAME [IUPAC] synonym: "Lakton" RELATED [ChEBI] synonym: "Laktone" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:25022 name: leucomycin namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:25061 name: lipopeptide antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:46895 ! lipopeptide [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: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: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: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:25248 name: methyl ester namespace: chebi_ontology def: "Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol." [] subset: 3_STAR synonym: "carboxylic acid methyl ester" RELATED [ChEBI] synonym: "carboxylic acid methyl esters" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:17790 ! methanol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.044" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.01330" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC([*])=O" xsd:string [Term] id: CHEBI: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:25367 name: molecule namespace: chebi_ontology def: "Any polyatomic entity that is an electrically neutral entity consisting of more than one atom." [] subset: 3_STAR synonym: "molecula" RELATED [IUPAC] synonym: "molecule" EXACT [IUPAC] synonym: "molecules" RELATED [IUPAC] synonym: "Molekuel" RELATED [ChEBI] synonym: "neutral molecular compounds" RELATED [IUPAC] is_a: CHEBI:36357 ! polyatomic entity [Term] id: CHEBI:25384 name: monocarboxylic acid namespace: chebi_ontology def: "An oxoacid containing a single carboxy group." [] subset: 3_STAR synonym: "monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:25388 name: monohydroxybenzoate namespace: chebi_ontology def: "A hydroxybenzoate carrying a single hydroxy substituent at unspecified position." [] subset: 3_STAR synonym: "monohydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:24675 ! hydroxybenzoate 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: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: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:25471 name: naphthalenemonosulfonate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25478 ! naphthalenesulfonate [Term] id: CHEBI:25477 name: naphthalenes namespace: chebi_ontology def: "Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound is_a: CHEBI:36785 ! carbobicyclic compound [Term] id: CHEBI:25478 name: naphthalenesulfonate namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:22713 ! arenesulfonate oxoanion [Term] id: CHEBI:25481 name: naphthoquinone namespace: chebi_ontology def: "A polycyclic aromatic ketone metabolite of naphthalene." [] subset: 3_STAR synonym: "naphthoquinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25491 name: nematicide namespace: chebi_ontology def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." [] subset: 3_STAR synonym: "nematicides" RELATED [ChEBI] synonym: "nematocide" RELATED [ChEBI] synonym: "nematocides" RELATED [ChEBI] xref: Wikipedia:Nematicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:25512 name: neurotransmitter namespace: chebi_ontology def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] subset: 3_STAR synonym: "neurotransmitters" RELATED [ChEBI] xref: Wikipedia:Neurotransmitter is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25529 name: pyridinecarboxamide namespace: chebi_ontology def: "A member of the class of pyridines that is a substituted pyridine in which at least one of the substituents is a carboxamide or N-substituted caraboxamide group." [] subset: 3_STAR synonym: "pyridinecarboxamides" RELATED [ChEBI] is_a: CHEBI:26421 ! pyridines is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:25555 name: nitrogen atom namespace: chebi_ontology subset: 3_STAR synonym: "7N" RELATED [IUPAC] synonym: "azote" RELATED [IUPAC] synonym: "N" RELATED [IUPAC] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen" RELATED [ChEBI] synonym: "nitrogeno" RELATED [ChEBI] synonym: "Stickstoff" RELATED [ChEBI] xref: WebElements:N is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "14.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "14.00307" xsd:string [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI] is_a: CHEBI:24531 ! heterocyclic antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25585 name: nonmetal atom namespace: chebi_ontology subset: 3_STAR synonym: "Nichtmetall" RELATED [ChEBI] synonym: "Nichtmetalle" RELATED [ChEBI] synonym: "no metal" RELATED [ChEBI] synonym: "no metales" RELATED [ChEBI] synonym: "non-metal" RELATED [ChEBI] synonym: "non-metaux" RELATED [ChEBI] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC] synonym: "nonmetal" RELATED [ChEBI] synonym: "nonmetals" RELATED [ChEBI] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:25605 name: nucleoside antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25608 name: nucleoside phosphate namespace: chebi_ontology def: "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates." [] subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside phosphates" RELATED [ChEBI] xref: KEGG:C01329 is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_functional_parent CHEBI:33838 ! nucleoside [Term] id: CHEBI:25675 name: oligomycin namespace: chebi_ontology def: "Any of the 26-membered ring macrolides produced by Streptomyces species that can be toxic to other organisms through their ability to inhibit mitochondrial membrane-bound ATP synthases." [] subset: 3_STAR synonym: "oligomycins" RELATED [ChEBI] xref: Wikipedia:Oligomycin is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:72600 ! spiroketal relationship: has_role CHEBI:20854 ! ATP synthase inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H64O10R5" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "740.964" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "740.44995" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@H]1([C@H](CC([C@]2(O1)C([C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(*)C)=O)=O)(*)*)=*)C)C[C@H](O)*" xsd:string [Term] id: CHEBI:25676 name: oligopeptide namespace: chebi_ontology alt_id: CHEBI:7755 def: "A peptide containing a relatively small number of amino acids." [] subset: 3_STAR synonym: "Oligopeptid" RELATED [ChEBI] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC] synonym: "oligopeptido" RELATED [ChEBI] xref: Wikipedia:Oligopeptide is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:25693 name: organic heteromonocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heteromonocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33670 ! heteromonocyclic compound [Term] id: CHEBI:25696 name: organic anion namespace: chebi_ontology def: "Any organic ion with a net negative charge." [] subset: 3_STAR synonym: "organic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:25699 ! organic ion [Term] id: CHEBI:25697 name: organic cation namespace: chebi_ontology def: "Any organic ion with a net positive charge." [] subset: 3_STAR synonym: "organic cations" RELATED [ChEBI] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:25698 name: ether namespace: chebi_ontology def: "An organooxygen compound with formula ROR, where R is not hydrogen." [] subset: 3_STAR synonym: "ether" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "OR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "15.99940" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "15.99491" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]O[*]" xsd:string [Term] id: CHEBI:25699 name: organic ion namespace: chebi_ontology subset: 3_STAR synonym: "organic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:25703 name: organic phosphate namespace: chebi_ontology subset: 3_STAR synonym: "organic phosphate" EXACT [ChEBI] synonym: "organic phosphate ester" RELATED [ChEBI] synonym: "organic phosphate esters" RELATED [ChEBI] synonym: "organic phosphates" RELATED [ChEBI] synonym: "organophosphate ester" RELATED [ChEBI] synonym: "organophosphate esters" RELATED [ChEBI] xref: Wikipedia:Organophosphate is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:25704 name: organic sulfate namespace: chebi_ontology def: "Compounds of the general formula SO3HOR where R is an organyl group" [] subset: 3_STAR synonym: "organic sulfates" RELATED [ChEBI] is_a: CHEBI:26820 ! sulfates relationship: is_conjugate_acid_of CHEBI:58958 ! organosulfate oxoanion [Term] id: CHEBI:2571 name: aliphatic alcohol namespace: chebi_ontology def: "An alcohol derived from an aliphatic compound." [] subset: 3_STAR synonym: "Aliphatic alcohol" EXACT [KEGG_COMPOUND] synonym: "aliphatic alcohols" RELATED [ChEBI] synonym: "an aliphatic alcohol" RELATED [UniProt] xref: KEGG:C02525 is_a: CHEBI:30879 ! alcohol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "HOR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "17.007" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "17.00274" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O*" xsd:string [Term] id: CHEBI:25710 name: organophosphorus compound namespace: chebi_ontology def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] subset: 3_STAR synonym: "organophosphorus compound" EXACT [ChEBI] synonym: "organophosphorus compounds" RELATED [ChEBI] xref: Wikipedia:Organophosphorus_compound is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33285 ! heteroorganic entity [Term] id: CHEBI:25728 name: osmolyte namespace: chebi_ontology def: "A solute used by a cell under water stress to maintain cell volume." [] subset: 3_STAR synonym: "osmolytes" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25741 name: oxide namespace: chebi_ontology def: "An oxide is a chemical compound of oxygen with other chemical elements." [] subset: 3_STAR synonym: "oxide" EXACT [ChEBI] synonym: "oxides" RELATED [ChEBI] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity [Term] id: CHEBI:25750 name: oxime namespace: chebi_ontology def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] subset: 3_STAR synonym: "oxime" EXACT [IUPAC] synonym: "oximes" EXACT IUPAC_NAME [IUPAC] synonym: "oximes" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:51143 ! nitrogen molecular entity relationship: is_conjugate_acid_of CHEBI:142513 ! oxime anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CHNOR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "43.02470" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.00581" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "O\\N=C(\\[*])[*]" xsd:string [Term] id: CHEBI:25754 name: oxo carboxylic acid namespace: chebi_ontology def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] subset: 3_STAR synonym: "oxo acids" RELATED [IUPAC] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "oxo carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid 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 [Term] id: CHEBI:25807 name: organooxygen heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:24531 ! heterocyclic antibiotic [Term] id: CHEBI:25830 name: p-quinones namespace: chebi_ontology def: "A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring." [] subset: 3_STAR synonym: "p-quinone" RELATED [ChEBI] synonym: "para-quinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25865 name: penicillanic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:35992 ! penams [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: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: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:26004 name: phenylpropanoid namespace: chebi_ontology def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." [] subset: 3_STAR synonym: "phenylpropanoids" RELATED [ChEBI] xref: Wikipedia:Phenylpropanoid is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:26020 name: phosphate namespace: chebi_ontology def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] subset: 3_STAR synonym: "phosphates" EXACT IUPAC_NAME [IUPAC] synonym: "phosphates" RELATED [ChEBI] is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:26045 name: phosphite ion namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:33461 ! phosphorus oxoanion [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." [] subset: 3_STAR synonym: "[PO(OH)3]" RELATED [IUPAC] synonym: "acide phosphorique" RELATED [ChEBI] synonym: "acidum phosphoricum" RELATED [ChEBI] synonym: "H3PO4" RELATED [IUPAC] synonym: "Orthophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "orthophosphoric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphoric acid" EXACT [KEGG_COMPOUND] synonym: "phosphoric acid" EXACT [IUPAC] synonym: "Phosphorsaeure" RELATED [ChEBI] synonym: "Phosphorsaeureloesungen" RELATED [ChEBI] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1921286 {source="Beilstein"} xref: CAS:7664-38-2 {source="NIST Chemistry WebBook"} xref: CAS:7664-38-2 {source="KEGG COMPOUND"} xref: CAS:7664-38-2 {source="ChemIDplus"} xref: Drug_Central:4478 {source="DrugCentral"} xref: Gmelin:2000 {source="Gmelin"} xref: HMDB:HMDB0002142 xref: KEGG:C00009 xref: KEGG:D05467 xref: KNApSAcK:C00007408 xref: PMID:11455380 {source="Europe PMC"} xref: PMID:15630224 {source="Europe PMC"} xref: PMID:17439666 {source="Europe PMC"} xref: PMID:17518491 {source="Europe PMC"} xref: PMID:22282755 {source="Europe PMC"} xref: PMID:22333268 {source="Europe PMC"} xref: PMID:22381614 {source="Europe PMC"} xref: PMID:22401268 {source="Europe PMC"} xref: Reaxys:1921286 {source="Reaxys"} xref: Wikipedia:Phosphoric_Acid is_a: CHEBI:59698 ! phosphoric acids relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:39745 ! dihydrogenphosphate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H3O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NBIIXXVUZAFLBC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "97.99520" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.97690" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OP(=O)(O[H])O[H]" xsd:string [Term] id: CHEBI:26079 name: phosphoric acid derivative namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:26082 name: phosphorus molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus molecular entities" RELATED [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:28659 ! phosphorus atom [Term] id: CHEBI: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: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:26130 name: biological pigment namespace: chebi_ontology def: "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light." [] subset: 3_STAR synonym: "pigments" RELATED [ChEBI] is_a: CHEBI:52208 ! biophysical role [Term] id: CHEBI:26144 name: piperazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26151 name: piperidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26155 name: plant growth regulator namespace: chebi_ontology def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] subset: 3_STAR synonym: "plant growth regulators" RELATED [ChEBI] is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:26167 name: polar amino acid namespace: chebi_ontology alt_id: CHEBI:8283 def: "Any amino acid whose side chain is capable of forming one or more hydrogen bonds." [] subset: 3_STAR synonym: "polar amino acid" EXACT [ChEBI] synonym: "polar amino acids" RELATED [ChEBI] synonym: "polar amino-acid" RELATED [ChEBI] synonym: "polar amino-acids" RELATED [ChEBI] xref: MetaCyc:Polar-amino-acids xref: PMID:12016058 {source="Europe PMC"} is_a: CHEBI:33709 ! amino acid relationship: is_tautomer_of CHEBI:62031 ! polar amino acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H4NO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "74.059" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "74.02420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(C(*)N)=O" xsd:string [Term] id: CHEBI:26177 name: polyene antibiotic namespace: chebi_ontology def: "A family of antibiotics containing a conjugated polyene moiety, usuallly isolated from some species of Streptomyces." [] subset: 3_STAR synonym: "polyene antibiotics" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:26188 name: polyketide namespace: chebi_ontology def: "Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] subset: 3_STAR synonym: "polyketide" EXACT [ChEBI] synonym: "polyketides" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:26191 name: polyol namespace: chebi_ontology def: "A compound that contains two or more hydroxy groups." [] subset: 3_STAR synonym: "polyols" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:26195 name: polyphenol namespace: chebi_ontology def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "polyphenols" RELATED [ChEBI] xref: Wikipedia:Polyphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:26199 name: polyprenol namespace: chebi_ontology alt_id: CHEBI:8317 def: "Any member of the class of prenols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of more than one isoprene units." [] subset: 3_STAR synonym: "polyprenols" RELATED [ChEBI] xref: KEGG:C06081 is_a: CHEBI:26244 ! prenols property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "(C5H8)nC10H18O" xsd:string [Term] id: CHEBI:26208 name: polyunsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome." [] subset: 3_STAR synonym: "polyunsaturated fatty acids" RELATED [ChEBI] synonym: "PUFA" RELATED [ChEBI] synonym: "PUFAs" RELATED [ChEBI] xref: PMID:14977874 {source="Europe PMC"} xref: PMID:16380690 {source="Europe PMC"} xref: PMID:17891522 {source="Europe PMC"} is_a: CHEBI:27208 ! unsaturated fatty acid relationship: is_conjugate_acid_of CHEBI:76567 ! polyunsaturated fatty acid anion [Term] id: CHEBI:26216 name: potassium atom namespace: chebi_ontology subset: 3_STAR synonym: "19K" RELATED [IUPAC] synonym: "K" RELATED [IUPAC] synonym: "Kalium" RELATED [ChemIDplus] synonym: "kalium" RELATED [IUPAC] synonym: "potasio" RELATED [ChEBI] synonym: "potassium" EXACT IUPAC_NAME [IUPAC] synonym: "potassium" RELATED [ChEBI] xref: CAS:7440-09-7 {source="ChemIDplus"} xref: DrugBank:DB01345 xref: KEGG:C00238 xref: WebElements:K is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/K" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZLMJMSJWJFRBEC-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "39.09830" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "38.96371" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[K]" xsd:string [Term] id: CHEBI:26217 name: potassium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "potassium molecular entities" RELATED [ChEBI] synonym: "potassium molecular entity" EXACT [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26216 ! potassium atom [Term] id: CHEBI:26218 name: potassium salt namespace: chebi_ontology def: "Any alkali metal salt having potassium(1+) as the cation." [] subset: 3_STAR synonym: "Kaliumsalz" RELATED [ChEBI] synonym: "Kaliumsalze" RELATED [ChEBI] synonym: "potassium salts" RELATED [ChEBI] is_a: CHEBI:26217 ! potassium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29103 ! potassium(1+) [Term] id: CHEBI:26244 name: prenols namespace: chebi_ontology def: "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids)." [] subset: 3_STAR synonym: "prenols" EXACT IUPAC_NAME [IUPAC] xref: PMID:3113948 {source="Europe PMC"} xref: PMID:4207873 {source="Europe PMC"} is_a: CHEBI:24913 ! isoprenoid is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:26271 name: proline namespace: chebi_ontology def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] subset: 3_STAR synonym: "DL-Proline" RELATED [KEGG_COMPOUND] synonym: "Hpro" RELATED [IUPAC] synonym: "Prolin" RELATED [ChEBI] synonym: "prolina" RELATED [ChEBI] synonym: "proline" EXACT [ChEBI] synonym: "proline" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC] xref: Beilstein:80809 {source="Beilstein"} xref: CAS:609-36-9 {source="KEGG COMPOUND"} xref: CAS:609-36-9 {source="NIST Chemistry WebBook"} xref: CAS:609-36-9 {source="ChemIDplus"} xref: Gmelin:26927 {source="Gmelin"} xref: KEGG:C16435 xref: PMID:16534801 {source="Europe PMC"} xref: PMID:21400017 {source="Europe PMC"} xref: PMID:21903295 {source="Europe PMC"} xref: PMID:22264337 {source="Europe PMC"} xref: PMID:22280966 {source="Europe PMC"} xref: PMID:22770225 {source="Europe PMC"} xref: Reaxys:80809 {source="Reaxys"} xref: Wikipedia:Proline is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:32872 ! prolinium property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H9NO2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONIBWKKTOPOVIA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "115.13050" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "115.06333" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C1CCCN1" xsd:string [Term] id: CHEBI: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: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:2637 name: amikacin namespace: chebi_ontology def: "An amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group." [] subset: 3_STAR synonym: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide" EXACT IUPAC_NAME [IUPAC] synonym: "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A" RELATED [ChemIDplus] synonym: "Amikacin" EXACT [KEGG_COMPOUND] synonym: "amikacin" RELATED INN [ChemIDplus] synonym: "amikacina" RELATED INN [ChemIDplus] synonym: "amikacine" RELATED INN [ChemIDplus] synonym: "amikacinum" RELATED INN [ChemIDplus] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine" RELATED [ChemIDplus] xref: Beilstein:5915117 {source="Beilstein"} xref: CAS:37517-28-5 {source="ChemIDplus"} xref: CAS:37517-28-5 {source="KEGG COMPOUND"} xref: Drug_Central:157 {source="DrugCentral"} xref: DrugBank:DB00479 xref: HMDB:HMDB0014622 xref: KEGG:C06820 xref: KEGG:D02543 xref: LINCS:LSM-5935 xref: MetaCyc:CPD-14197 xref: Patent:DE2234315 xref: Patent:US3781268 xref: PMID:11744283 {source="Europe PMC"} xref: PMID:15305513 {source="Europe PMC"} xref: PMID:17365906 {source="Europe PMC"} xref: PMID:19495517 {source="Europe PMC"} xref: PMID:19752274 {source="Europe PMC"} xref: PMID:20195673 {source="Europe PMC"} xref: PMID:25296102 {source="Europe PMC"} xref: PMID:25327505 {source="Europe PMC"} xref: PMID:25339395 {source="Europe PMC"} xref: PMID:25630642 {source="Europe PMC"} xref: PMID:8622103 {source="Europe PMC"} xref: PMID:8622117 {source="Europe PMC"} xref: PMID:9327246 {source="Europe PMC"} xref: Reaxys:5915117 {source="Reaxys"} xref: Wikipedia:Amikacin is_a: CHEBI:22390 ! alpha-D-glucoside is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:47779 ! aminoglycoside relationship: has_functional_parent CHEBI:17630 ! kanamycin A relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:61015 ! nephrotoxin relationship: is_conjugate_base_of CHEBI:84739 ! amikacin(4+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H43N5O13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LKCWBDHBTVXHDL-RMDFUYIESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "585.60272" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "585.28574" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O" xsd:string [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:26400 name: purine ribonucleotide namespace: chebi_ontology def: "Any ribonucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26401 name: purines namespace: chebi_ontology alt_id: CHEBI:13678 def: "A class of imidazopyrimidines that consists of purine and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:35875 ! imidazopyrimidine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5N4R7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "116.080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "116.01230" xsd:string [Term] id: CHEBI:26416 name: pyridine alkaloid namespace: chebi_ontology subset: 3_STAR synonym: "pyridine alkaloids" RELATED [ChEBI] is_a: CHEBI:22315 ! alkaloid is_a: CHEBI:26421 ! pyridines [Term] id: CHEBI:26420 name: pyridinemonocarboxylic acid namespace: chebi_ontology def: "A monocarboxylic acid in which the carboxy group is attached to a pyridine (or substituted pyridine) ring." [] subset: 3_STAR synonym: "pyridinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:26421 ! pyridines is_a: CHEBI:33859 ! aromatic carboxylic acid relationship: is_conjugate_acid_of CHEBI:38181 ! pyridinemonocarboxylate [Term] id: CHEBI:26421 name: pyridines namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26432 name: pyrimidine nucleobase namespace: chebi_ontology def: "A nucleobase whose skeleton is derived from pyrimidine." [] subset: 3_STAR synonym: "a pyrimidine nucleobase" RELATED [UniProt] synonym: "pyrimidine bases" RELATED [ChEBI] synonym: "pyrimidine nucleobase" EXACT [ChEBI] synonym: "pyrimidine nucleobases" RELATED [ChEBI] is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:39447 ! pyrimidines property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C4HN2R4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "77.064" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "77.01397" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N1C(=C(C(=NC1=*)*)*)*" xsd:string [Term] id: CHEBI: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: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: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: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: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:26580 name: rifamycins namespace: chebi_ontology subset: 3_STAR synonym: "rifamycin" RELATED [ChEBI] xref: Wikipedia:Rifamycin is_a: CHEBI:22565 ! ansamycin is_a: CHEBI:39270 ! naphthofuran [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:26607 name: saturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] subset: 3_STAR synonym: "saturated fatty acid" EXACT [ChEBI] synonym: "saturated fatty acids" RELATED [ChEBI] synonym: "SFA" RELATED [ChEBI] synonym: "SFAs" RELATED [ChEBI] xref: PMID:16492686 {source="Europe PMC"} xref: PMID:19763019 {source="Europe PMC"} xref: PMID:20237329 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26649 name: serine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of serine by a heteroatom. The definition normally excludes peptides containing serine residues." [] subset: 3_STAR synonym: "serine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:17822 ! serine [Term] id: CHEBI: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:26666 name: short-chain fatty acid namespace: chebi_ontology def: "An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid." [] subset: 3_STAR synonym: "SCFA" RELATED [ChEBI] synonym: "SCFAs" RELATED [ChEBI] synonym: "short-chain fatty acids" RELATED [ChEBI] xref: PMID:16633129 {source="Europe PMC"} xref: PMID:16870803 {source="Europe PMC"} xref: PMID:18203540 {source="Europe PMC"} xref: PMID:20148677 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58951 ! short-chain fatty acid anion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "CH2OR" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "45.017" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "44.99765" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC([*])=O" xsd:string [Term] id: CHEBI:26708 name: sodium atom namespace: chebi_ontology subset: 3_STAR synonym: "11Na" RELATED [IUPAC] synonym: "Na" RELATED [IUPAC] synonym: "Natrium" RELATED [ChemIDplus] synonym: "natrium" RELATED [IUPAC] synonym: "sodio" RELATED [ChemIDplus] synonym: "sodium" EXACT IUPAC_NAME [IUPAC] synonym: "sodium" RELATED [ChEBI] xref: CAS:7440-23-5 {source="ChemIDplus"} xref: Gmelin:16221 {source="Gmelin"} xref: KEGG:C01330 xref: WebElements:Na is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KEAYESYHFKHZAL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "22.98977" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na]" xsd:string [Term] id: CHEBI:26710 name: sodium chloride namespace: chebi_ontology def: "An inorganic chloride salt having sodium(1+) as the counterion." [] subset: 3_STAR synonym: "chlorure de sodium" RELATED [ChEBI] synonym: "cloruro sodico" RELATED [ChEBI] synonym: "common salt" RELATED [ChemIDplus] synonym: "halite" RELATED [NIST_Chemistry_WebBook] synonym: "Kochsalz" RELATED [ChEBI] synonym: "NaCl" RELATED [IUPAC] synonym: "natrii chloridum" RELATED [ChEBI] synonym: "Natriumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "rock salt" RELATED [ChemIDplus] synonym: "salt" RELATED [ChemIDplus] synonym: "sodium chloride" EXACT [ChEBI] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "table salt" RELATED [ChemIDplus] xref: Beilstein:3534976 {source="Beilstein"} xref: CAS:7647-14-5 {source="ChemIDplus"} xref: CAS:7647-14-5 {source="NIST Chemistry WebBook"} xref: CAS:7647-14-5 {source="KEGG COMPOUND"} xref: Gmelin:13673 {source="Gmelin"} xref: KEGG:C13563 xref: KEGG:D02056 xref: MetaCyc:NACL xref: PPDB:595 xref: Reaxys:3534976 {source="Reaxys"} xref: Wikipedia:Sodium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:149552 ! emetic relationship: has_role CHEBI:79314 ! flame retardant property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "ClNa" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/ClH.Na/h1H;/q;+1/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FAPWRFPIFSIZLT-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "58.44247" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "57.95862" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Na+].[Cl-]" xsd:string [Term] id: CHEBI:26712 name: sodium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sodium compounds" RELATED [ChEBI] synonym: "sodium molecular entities" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26708 ! sodium atom [Term] id: CHEBI:26714 name: sodium salt namespace: chebi_ontology def: "Any alkali metal salt having sodium(1+) as the cation." [] subset: 3_STAR synonym: "Natriumsalz" RELATED [ChEBI] synonym: "Natriumsalze" RELATED [ChEBI] synonym: "sodium salts" RELATED [ChEBI] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) [Term] id: CHEBI:26739 name: sphingolipid namespace: chebi_ontology def: "Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone." [] subset: 3_STAR synonym: "sphingolipids" RELATED [ChEBI] is_a: CHEBI:18059 ! lipid is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:2676 name: amoxicillin namespace: chebi_ontology alt_id: CHEBI:133770 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-amino-p-hydroxybenzylpenicillin" RELATED [ChemIDplus] synonym: "Amolin" RELATED BRAND_NAME [DrugBank] synonym: "Amopenixin" RELATED BRAND_NAME [DrugBank] synonym: "amoxicilina" RELATED INN [ChemIDplus] synonym: "Amoxicillin" EXACT [KEGG_COMPOUND] synonym: "amoxicillin" RELATED INN [KEGG_DRUG] synonym: "Amoxicillin anhydrous" RELATED [KEGG_COMPOUND] synonym: "amoxicilline" RELATED INN [ChemIDplus] synonym: "amoxicillinum" RELATED INN [ChemIDplus] synonym: "amoxycilin" RELATED [ChEBI] synonym: "amoxycillin" RELATED [ChemIDplus] synonym: "AMPC" RELATED BRAND_NAME [DrugBank] synonym: "AX" RELATED [ChEBI] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus] synonym: "Moxal" RELATED BRAND_NAME [DrugBank] synonym: "p-hydroxyampicillin" RELATED [ChemIDplus] xref: Beilstein:4274654 {source="Beilstein"} xref: CAS:26787-78-0 {source="ChemIDplus"} xref: CAS:26787-78-0 {source="KEGG COMPOUND"} xref: Drug_Central:192 {source="DrugCentral"} xref: DrugBank:DB01060 xref: HMDB:HMDB0015193 xref: KEGG:C06827 xref: KEGG:D07452 xref: LINCS:LSM-5654 xref: Patent:DE1942693 xref: Patent:GB1241844 xref: Patent:GB978178 xref: Patent:US3192198 xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11431418 {source="Europe PMC"} xref: PMID:11906332 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:12850488 {source="Europe PMC"} xref: PMID:16033609 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:24595455 {source="Europe PMC"} xref: PMID:24631718 {source="Europe PMC"} xref: PMID:24759068 {source="Europe PMC"} xref: PMID:25998949 {source="Europe PMC"} xref: PMID:27731424 {source="Europe PMC"} xref: PMID:28987997 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:4274654 {source="Reaxys"} xref: VSDB:1741 xref: Wikipedia:Amoxicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:51256 ! amoxicillin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H19N3O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LSQZJLSUYDQPKJ-NJBDSQKTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "365.40400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "365.10454" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" xsd:string [Term] id: CHEBI:26761 name: steroid antibiotic namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:35341 ! steroid is_a: CHEBI:49319 ! carbocyclic antibiotic [Term] id: CHEBI:26775 name: stilbene namespace: chebi_ontology subset: 3_STAR synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" RELATED [NIST_Chemistry_WebBook] synonym: "1,1'-(1,2-ethenediyl)bisbenzene" RELATED [ChemIDplus] synonym: "1,1'-(1,2-ethenediyl)dibenzene" RELATED [ChemIDplus] synonym: "1,1'-(ethene-1,2-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC] synonym: "1,1'-ethene-1,2-diyldibenzene" RELATED [ChEBI] synonym: "1,2-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,beta-diphenylethylene" RELATED [NIST_Chemistry_WebBook] synonym: "stilbene" EXACT [ChemIDplus] xref: Beilstein:1904445 {source="ChemIDplus"} xref: CAS:588-59-0 {source="NIST Chemistry WebBook"} xref: CAS:588-59-0 {source="ChemIDplus"} xref: Gmelin:67845 {source="Gmelin"} xref: Wikipedia:Stilbene is_a: CHEBI:22712 ! benzenes is_a: CHEBI:78840 ! olefinic compound property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PJANXHGTPQOBST-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.24508" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.09390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=C([H])c1ccccc1)c1ccccc1" xsd:string [Term] id: CHEBI:26776 name: stilbenoid namespace: chebi_ontology def: "Any olefinic compound characterised by a 1,2-diphenylethylene backbone." [] subset: 3_STAR synonym: "stilbenes" RELATED [ChEBI] synonym: "stilbenoids" RELATED [ChEBI] is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:78840 ! olefinic compound [Term] id: CHEBI: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:26816 name: carbohydrate phosphate namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:26819 name: sulfuric ester namespace: chebi_ontology def: "An ester of an alcohol and sulfuric acid." [] subset: 3_STAR synonym: "sulfate ester" RELATED [ChEBI] synonym: "sulfuric acid ester" RELATED [ChEBI] synonym: "sulfuric acid esters" RELATED [ChEBI] is_a: CHEBI:35701 ! ester is_a: CHEBI:37826 ! sulfuric acid derivative property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "O4SR2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "96.06300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "95.95173" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[*]OS(=O)(=O)O[*]" xsd:string [Term] id: CHEBI:2682 name: amphotericin B namespace: chebi_ontology alt_id: CHEBI:106303 alt_id: CHEBI:566395 def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." [] subset: 3_STAR synonym: "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "amfotericina B" RELATED INN [ChemIDplus] synonym: "AMPH-B" RELATED [DrugBank] synonym: "amphotericin B" RELATED INN [KEGG_DRUG] synonym: "Amphotericine B" RELATED [DrugBank] synonym: "amphotericine B" RELATED INN [ChemIDplus] synonym: "amphotericinum B" RELATED INN [ChemIDplus] synonym: "Liposomal Amphotericin B" RELATED [DrugBank] xref: Beilstein:4645978 {source="Beilstein"} xref: CAS:1397-89-3 {source="ChemIDplus"} xref: CAS:1397-89-3 {source="DrugBank"} xref: CAS:1397-89-3 {source="KEGG COMPOUND"} xref: CAS:1397-89-3 {source="KEGG DRUG"} xref: Drug_Central:197 {source="DrugCentral"} xref: DrugBank:DB00681 xref: KEGG:C06573 xref: KEGG:D00203 xref: LIPID_MAPS_instance:LMPK06000002 {source="LIPID MAPS"} xref: Patent:US2908611 xref: PMID:11429202 {source="Europe PMC"} xref: PMID:11930683 {source="Europe PMC"} xref: PMID:15793154 {source="Europe PMC"} xref: PMID:16120633 {source="Europe PMC"} xref: PMID:16793999 {source="Europe PMC"} xref: PMID:1732516 {source="ChEMBL"} xref: PMID:17507115 {source="ChEMBL"} xref: PMID:33846129 {source="Europe PMC"} xref: Reaxys:4645978 {source="Reaxys"} xref: Wikipedia:Amphotericin_B is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:26177 ! polyene antibiotic is_a: CHEBI:87113 ! antibiotic antifungal drug relationship: has_role CHEBI:171664 ! antiamoebic agent relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H73NO17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "APKFDSVGJQXUKY-INPOYWNPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "924.07900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "923.48785" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" xsd:string [Term] id: CHEBI:26820 name: sulfates namespace: chebi_ontology def: "Salts and esters of sulfuric acid" [] subset: 3_STAR synonym: "sulfates" EXACT [ChEBI] synonym: "sulfuric acid derivative" RELATED [ChEBI] synonym: "sulphates" RELATED [ChEBI] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:26822 name: sulfide namespace: chebi_ontology def: "Any sulfur molecular entity that involves either covalently bonded or anionic sulfur." [] subset: 3_STAR synonym: "sulphides" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26830 name: sulfonium compound namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26833 name: sulfur atom namespace: chebi_ontology subset: 3_STAR synonym: "16S" RELATED [IUPAC] synonym: "azufre" RELATED [ChEBI] synonym: "Elemental sulfur" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [KEGG_COMPOUND] synonym: "S" RELATED [IUPAC] synonym: "Schwefel" RELATED [ChEBI] synonym: "soufre" RELATED [ChEBI] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur" RELATED [ChEBI] synonym: "sulfur" RELATED [UniProt] synonym: "sulphur" RELATED [ChEBI] synonym: "theion" RELATED [IUPAC] xref: CAS:7704-34-9 {source="ChemIDplus"} xref: CAS:7704-34-9 {source="NIST Chemistry WebBook"} xref: KEGG:C00087 xref: KEGG:D06527 xref: PPDB:605 xref: WebElements:S is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NINIDFKCEFEMDL-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "32.06600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "31.97207" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[S]" xsd:string [Term] id: CHEBI:26835 name: sulfur molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sulfur molecular entities" RELATED [ChEBI] synonym: "sulfur molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:26833 ! sulfur atom [Term] id: CHEBI:26836 name: sulfuric acid namespace: chebi_ontology def: "A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom." [] subset: 3_STAR synonym: "[S(OH)2O2]" RELATED [MolBase] synonym: "[SO2(OH)2]" RELATED [IUPAC] synonym: "Acide sulfurique" RELATED [ChemIDplus] synonym: "Acido sulfurico" RELATED [ChemIDplus] synonym: "Acidum sulfuricum" RELATED [ChemIDplus] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "H2SO4" RELATED [IUPAC] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "Schwefelsaeureloesungen" RELATED [ChemIDplus] synonym: "Sulfuric acid" EXACT [KEGG_COMPOUND] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC] synonym: "sulfuric acid" EXACT [ChEBI] synonym: "sulphuric acid" RELATED [MolBase] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7664-93-9 {source="ChemIDplus"} xref: CAS:7664-93-9 {source="KEGG COMPOUND"} xref: CAS:7664-93-9 {source="NIST Chemistry WebBook"} xref: Gmelin:2122 {source="Gmelin"} xref: KEGG:C00059 xref: KEGG:D05963 xref: KNApSAcK:C00007530 xref: MolBase:4 xref: PMID:13568755 {source="Europe PMC"} xref: PMID:16122922 {source="Europe PMC"} xref: PMID:19397353 {source="Europe PMC"} xref: PMID:22047659 {source="Europe PMC"} xref: PMID:22136045 {source="Europe PMC"} xref: PMID:22204399 {source="Europe PMC"} xref: PMID:22267186 {source="Europe PMC"} xref: PMID:22296037 {source="Europe PMC"} xref: PMID:22364556 {source="Europe PMC"} xref: PMID:22435616 {source="Europe PMC"} xref: PPDB:606 xref: Reaxys:2037554 {source="Reaxys"} xref: Wikipedia:Sulfuric_acid is_a: CHEBI:33402 ! sulfur oxoacid relationship: has_role CHEBI:35223 ! catalyst relationship: is_conjugate_acid_of CHEBI:45696 ! hydrogensulfate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "H2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QAOWNCQODCNURD-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "98.07948" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "97.96738" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]OS(=O)(=O)O[H]" xsd:string [Term] id: CHEBI:26873 name: terpenoid namespace: chebi_ontology def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] subset: 3_STAR synonym: "Terpenoid" EXACT [ChEBI] synonym: "terpenoide" RELATED [IUPAC] synonym: "terpenoides" RELATED [IUPAC] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Terpenoid is_a: CHEBI:24913 ! isoprenoid relationship: has_parent_hydride CHEBI:35186 ! terpene [Term] id: CHEBI: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: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: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:26979 name: organic heterotricyclic compound namespace: chebi_ontology def: "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms." [] subset: 3_STAR synonym: "heterotricyclic compounds" RELATED [ChEBI] synonym: "organic heterotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:36688 ! heterotricyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound [Term] id: CHEBI:27026 name: toxin namespace: chebi_ontology def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] subset: 3_STAR synonym: "toxin" EXACT IUPAC_NAME [IUPAC] synonym: "toxins" RELATED [ChEBI] xref: Wikipedia:Toxin is_a: CHEBI:25212 ! metabolite is_a: CHEBI:64909 ! poison [Term] id: CHEBI:27027 name: micronutrient namespace: chebi_ontology def: "Any nutrient required in small quantities by organisms throughout their life in order to orchestrate a range of physiological functions." [] subset: 3_STAR synonym: "micronutrients" RELATED [ChEBI] synonym: "trace elements" RELATED [ChEBI] xref: Wikipedia:Micronutrient is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:27081 name: transition element atom namespace: chebi_ontology def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] subset: 3_STAR synonym: "metal de transicion" RELATED [ChEBI] synonym: "metal de transition" RELATED [ChEBI] synonym: "metales de transicion" RELATED [ChEBI] synonym: "metaux de transition" RELATED [ChEBI] synonym: "transition element" EXACT IUPAC_NAME [IUPAC] synonym: "transition element" RELATED [ChEBI] synonym: "transition elements" RELATED [ChEBI] synonym: "transition metal" RELATED [ChEBI] synonym: "transition metals" RELATED [ChEBI] synonym: "Uebergangselement" RELATED [ChEBI] synonym: "Uebergangsmetalle" RELATED [ChEBI] is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI: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: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:27171 name: organic heterobicyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterobicyclic compounds" RELATED [ChEBI] synonym: "organic heterobicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33672 ! heterobicyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:27207 name: univalent carboacyl group namespace: chebi_ontology def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] subset: 3_STAR synonym: "univalent acyl group" RELATED [ChEBI] synonym: "univalent carboacyl groups" RELATED [ChEBI] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:27208 name: unsaturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing at least one C=C or C#C bond." [] subset: 3_STAR synonym: "alkene acid" RELATED [ChEBI] synonym: "olefinic acid" RELATED [ChEBI] synonym: "unsaturated fatty acids" RELATED [LIPID_MAPS] synonym: "unsaturated fatty acids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMFA0103 {source="LIPID MAPS"} xref: PMID:5322381 {source="Europe PMC"} is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:2580 ! unsaturated fatty acid anion [Term] id: CHEBI:27242 name: uridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI: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:27311 name: volatile oil component namespace: chebi_ontology def: "Any plant metabolite that is found naturally as a component of a volatile oil." [] subset: 3_STAR synonym: "essential oil component" RELATED [ChEBI] synonym: "essential oil components" RELATED [ChEBI] synonym: "ethereal oil component" RELATED [ChEBI] synonym: "ethereal oil components" RELATED [ChEBI] synonym: "volatile oil components" RELATED [ChEBI] xref: Wikipedia:Essential_oil is_a: CHEBI:76924 ! plant metabolite [Term] id: CHEBI:27314 name: water-soluble vitamin (role) namespace: chebi_ontology def: "Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine." [] subset: 3_STAR synonym: "wasserloesliche Vitamine" RELATED [ChEBI] synonym: "water-soluble vitamin" RELATED [ChEBI] synonym: "water-soluble vitamins" RELATED [ChEBI] is_a: CHEBI:33229 ! vitamin (role) [Term] id: CHEBI:27363 name: zinc atom namespace: chebi_ontology subset: 3_STAR synonym: "30Zn" RELATED [IUPAC] synonym: "cinc" RELATED [ChEBI] synonym: "zinc" EXACT IUPAC_NAME [IUPAC] synonym: "zinc" RELATED [ChEBI] synonym: "zincum" RELATED [ChEBI] synonym: "Zink" RELATED [ChEBI] synonym: "Zn" RELATED [IUPAC] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:7440-66-6 {source="ChemIDplus"} xref: CAS:7440-66-6 {source="KEGG COMPOUND"} xref: Gmelin:16321 {source="Gmelin"} xref: KEGG:C00038 xref: PDBeChem:ZN xref: WebElements:Zn is_a: CHEBI:33340 ! zinc group element atom relationship: has_role CHEBI:27027 ! micronutrient property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/Zn" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HCHKCACWOHOZIP-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "65.39000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "63.92914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[Zn]" xsd:string [Term] id: CHEBI:27364 name: zinc molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc compounds" RELATED [ChEBI] synonym: "zinc molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:27363 ! zinc atom [Term] id: CHEBI: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: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:27412 name: gentamycin C1 namespace: chebi_ontology alt_id: CHEBI:24209 alt_id: CHEBI:5309 subset: 3_STAR synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gentamicin C1" RELATED [KEGG_COMPOUND] synonym: "O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine" RELATED [ChemIDplus] xref: CAS:25876-10-2 {source="ChemIDplus"} xref: CAS:25876-10-2 {source="KEGG COMPOUND"} xref: KEGG:C07656 is_a: CHEBI:28417 ! gentamycin C property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C21H43N5O7" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CEAZRRDELHUEMR-URQXQFDESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "477.59562" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "477.31625" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O" 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:27565 name: 4-aminosalicylic acid namespace: chebi_ontology alt_id: CHEBI:1789 alt_id: CHEBI:20320 alt_id: CHEBI:41152 def: "An aminobenzoic acid that is salicylic acid substituted by an amino group at position 4." [] subset: 3_STAR synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" RELATED [PDBeChem] synonym: "4-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-Aminosalicylate" RELATED [KEGG_COMPOUND] synonym: "4-Aminosalicylic acid" EXACT [KEGG_COMPOUND] synonym: "Aminosalicylic acid" RELATED [ChemIDplus] synonym: "p-aminosalicylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Para-amino salicylic acid" RELATED [ChemIDplus] synonym: "PAS" RELATED [ChemIDplus] synonym: "Paser" RELATED BRAND_NAME [DrugBank] xref: Beilstein:473071 {source="Beilstein"} xref: CAS:65-49-6 {source="NIST Chemistry WebBook"} xref: CAS:65-49-6 {source="ChemIDplus"} xref: CAS:65-49-6 {source="KEGG COMPOUND"} xref: Drug_Central:2050 {source="DrugCentral"} xref: DrugBank:DB00233 xref: Gmelin:306153 {source="Gmelin"} xref: HMDB:HMDB0014378 xref: KEGG:C02518 xref: KEGG:D00162 xref: LINCS:LSM-5862 xref: Patent:DE50835 xref: Patent:US2844625 xref: Patent:US427564 xref: PDBeChem:BHA xref: PMID:11621575 {source="Europe PMC"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:23118010 {source="Europe PMC"} xref: PMID:24663015 {source="Europe PMC"} xref: PMID:25050392 {source="Europe PMC"} xref: PMID:25421465 {source="Europe PMC"} xref: PMID:25605031 {source="Europe PMC"} xref: PMID:25963985 {source="Europe PMC"} xref: PMID:26004847 {source="Europe PMC"} xref: PMID:26033719 {source="Europe PMC"} xref: PMID:26277036 {source="Europe PMC"} xref: PMID:26596566 {source="Europe PMC"} xref: PMID:26848874 {source="Europe PMC"} xref: PMID:27021327 {source="Europe PMC"} xref: PMID:27491492 {source="Europe PMC"} xref: PMID:27617928 {source="Europe PMC"} xref: PMID:27671064 {source="Europe PMC"} xref: PMID:28011126 {source="Europe PMC"} xref: PMID:28223391 {source="Europe PMC"} xref: PMID:28394286 {source="Europe PMC"} xref: PMID:28408267 {source="Europe PMC"} xref: PMID:28567674 {source="Europe PMC"} xref: PMID:28651968 {source="Europe PMC"} xref: PMID:28717039 {source="Europe PMC"} xref: PMID:28812999 {source="Europe PMC"} xref: Reaxys:473071 {source="Reaxys"} xref: Wikipedia:Aminosalicylic_Acid is_a: CHEBI:22495 ! aminobenzoic acid is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:16914 ! salicylic acid relationship: has_role CHEBI:33231 ! antitubercular agent relationship: is_conjugate_acid_of CHEBI:137598 ! 4-aminosalicylate(1-) 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/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WUBBRNOQWQTFEX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.13540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1ccc(C(O)=O)c(O)c1" 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 {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: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: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:27644 name: chlortetracycline namespace: chebi_ontology alt_id: CHEBI:23164 alt_id: CHEBI:3653 def: "A member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens." [] subset: 3_STAR synonym: "(4S,4aS,5aS,6S,12aS)-7-chloro-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: "7-Chlorotetracycline" RELATED [KEGG_COMPOUND] synonym: "Aueromycin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "chlortetracycline" RELATED INN [WHO_MedNet] synonym: "chlortetracyclinum" RELATED INN [WHO_MedNet] synonym: "clortetraciclina" RELATED INN [WHO_MedNet] xref: CAS:57-62-5 {source="ChemIDplus"} xref: CAS:57-62-5 {source="KEGG COMPOUND"} xref: Drug_Central:624 {source="DrugCentral"} xref: HMDB:HMDB0014401 xref: KEGG:C06571 xref: KEGG:D07689 xref: LIPID_MAPS_instance:LMPK07000004 {source="LIPID MAPS"} xref: Patent:US2482055 xref: PDBeChem:CTC xref: PMID:23530364 {source="Europe PMC"} xref: PMID:24845506 {source="Europe PMC"} xref: PMID:25131164 {source="Europe PMC"} xref: PMID:25602656 {source="Europe PMC"} xref: PMID:7150561 {source="Europe PMC"} xref: PMID:7390959 {source="Europe PMC"} xref: PMID:7988792 {source="Europe PMC"} is_a: CHEBI:139592 ! tertiary alpha-hydroxy ketone is_a: CHEBI:26895 ! tetracyclines is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:22986 ! calcium ionophore relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:39442 ! fluorescent probe relationship: is_conjugate_acid_of CHEBI:133598 ! chlortetracycline(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H23ClN2O8" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CYDMQBQPVICBEU-XRNKAMNCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "478.88000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "478.11429" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O" 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: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:27701 name: oxytetracycline namespace: chebi_ontology alt_id: CHEBI:25811 alt_id: CHEBI:521157 alt_id: CHEBI:596903 alt_id: CHEBI:7871 def: "A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae." [] subset: 3_STAR synonym: "(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-Hydroxytetracycline" RELATED [ChemIDplus] synonym: "oxitetraciclina" RELATED INN [ChemIDplus] synonym: "Oxyterracin" RELATED [ChemIDplus] synonym: "Oxyterracine" RELATED [ChemIDplus] synonym: "Oxytetracyclin" RELATED [ChemIDplus] synonym: "Oxytetracycline (anhydrous)" RELATED [ChemIDplus] synonym: "Oxytetracycline amphoteric" RELATED [ChemIDplus] synonym: "oxytetracyclinum" RELATED INN [ChemIDplus] xref: Beilstein:2686362 {source="Beilstein"} xref: Beilstein:2714587 {source="Beilstein"} xref: BPDB:503 xref: CAS:79-57-2 {source="ChemIDplus"} xref: CAS:79-57-2 {source="KEGG COMPOUND"} xref: Drug_Central:2041 {source="DrugCentral"} xref: DrugBank:DB00595 xref: Gmelin:623487 {source="Gmelin"} xref: HMDB:HMDB0014733 xref: KEGG:C06624 xref: KNApSAcK:C00017127 xref: LIPID_MAPS_instance:LMPK07000005 {source="LIPID MAPS"} xref: Pesticides:oxytetracycline {source="Alan Wood's Pesticides"} xref: PMID:1650428 {source="Europe PMC"} xref: PMID:17386724 {source="Europe PMC"} xref: PMID:17638695 {source="ChEMBL"} xref: PMID:17870541 {source="ChEMBL"} xref: PMID:1833366 {source="Europe PMC"} xref: PMID:21136283 {source="Europe PMC"} xref: PMID:21488905 {source="Europe PMC"} xref: PMID:22013404 {source="Europe PMC"} xref: PMID:24247133 {source="Europe PMC"} xref: PMID:24281679 {source="Europe PMC"} xref: PMID:24290103 {source="Europe PMC"} xref: PMID:24362004 {source="Europe PMC"} xref: PMID:24510709 {source="Europe PMC"} xref: PMID:24607684 {source="Europe PMC"} xref: PMID:24853528 {source="Europe PMC"} xref: PMID:24983832 {source="Europe PMC"} xref: PMID:25019386 {source="Europe PMC"} xref: PMID:25035320 {source="Europe PMC"} xref: PMID:25081007 {source="Europe PMC"} xref: Reaxys:2714587 {source="Reaxys"} xref: VSDB:503 xref: Wikipedia:Oxytetracycline is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_tautomer_of CHEBI:133011 ! oxytetracycline zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H24N2O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWVCMVBTMGNXQD-PXOLEDIWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "460.43400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "460.14818" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12[C@@H](O)[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: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: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:27881 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 [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: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:27955 name: streptamine namespace: chebi_ontology alt_id: CHEBI:26779 alt_id: CHEBI:9277 def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups." [] subset: 3_STAR synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "Streptamine" EXACT [KEGG_COMPOUND] xref: Beilstein:26714 {source="Beilstein"} xref: CAS:488-52-8 {source="ChemIDplus"} xref: CAS:488-52-8 {source="KEGG COMPOUND"} xref: KEGG:C01854 xref: Reaxys:2802452 {source="Reaxys"} is_a: CHEBI:61689 ! amino cyclitol relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ANLMVXSIPASBFL-FAEUDGQSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "178.18640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "178.09536" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" xsd:string [Term] id: CHEBI:28001 name: vancomycin namespace: chebi_ontology alt_id: CHEBI:27276 alt_id: CHEBI:49941 alt_id: CHEBI:9931 def: "A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile." [] subset: 3_STAR synonym: "(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid" RELATED [ChEBI] synonym: "(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]" RELATED [JCBN] synonym: "(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Vancocin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "vancomicin" RELATED [ChEBI] synonym: "vancomicina" RELATED INN [ChemIDplus] synonym: "VANCOMYCIN" EXACT [PDBeChem] synonym: "Vancomycin" EXACT [KEGG_COMPOUND] synonym: "vancomycin" RELATED INN [ChemIDplus] synonym: "vancomycine" RELATED INN [ChemIDplus] synonym: "vancomycinum" RELATED INN [ChemIDplus] xref: Beilstein:3132 {source="Beilstein"} xref: CAS:1404-90-6 {source="ChemIDplus"} xref: CAS:1404-90-6 {source="KEGG COMPOUND"} xref: Drug_Central:2807 {source="DrugCentral"} xref: DrugBank:DB00512 xref: KEGG:C06689 xref: KEGG:D00212 xref: KNApSAcK:C00016052 xref: MetaCyc:CPD-12245 xref: Patent:US3067099 xref: PDBeChem:VAN xref: PMID:11028184 {source="Europe PMC"} xref: PMID:11408222 {source="Europe PMC"} xref: PMID:11688538 {source="Europe PMC"} xref: PMID:11864951 {source="Europe PMC"} xref: PMID:11886013 {source="Europe PMC"} xref: PMID:11980329 {source="Europe PMC"} xref: PMID:12019070 {source="Europe PMC"} xref: PMID:12541895 {source="Europe PMC"} xref: PMID:12852813 {source="Europe PMC"} xref: PMID:13370625 {source="Europe PMC"} xref: PMID:13521912 {source="Europe PMC"} xref: PMID:14605050 {source="Europe PMC"} xref: PMID:14702667 {source="Europe PMC"} xref: PMID:15047516 {source="Europe PMC"} xref: PMID:15081082 {source="Europe PMC"} xref: PMID:15465645 {source="Europe PMC"} xref: PMID:15590714 {source="Europe PMC"} xref: PMID:15792257 {source="Europe PMC"} xref: PMID:16183423 {source="Europe PMC"} xref: PMID:16184232 {source="Europe PMC"} xref: PMID:16420976 {source="Europe PMC"} xref: PMID:16596002 {source="Europe PMC"} xref: PMID:16720708 {source="Europe PMC"} xref: PMID:17027219 {source="Europe PMC"} xref: PMID:17184835 {source="Europe PMC"} xref: PMID:17299012 {source="Europe PMC"} xref: PMID:17594206 {source="Europe PMC"} xref: PMID:18030187 {source="Europe PMC"} xref: PMID:18159039 {source="Europe PMC"} xref: PMID:18162343 {source="Europe PMC"} xref: PMID:18260149 {source="Europe PMC"} xref: PMID:18361944 {source="Europe PMC"} xref: PMID:18462092 {source="Europe PMC"} xref: PMID:18582342 {source="Europe PMC"} xref: PMID:18817166 {source="Europe PMC"} xref: PMID:18983037 {source="Europe PMC"} xref: PMID:19107100 {source="Europe PMC"} xref: PMID:19830166 {source="Europe PMC"} xref: PMID:20956604 {source="Europe PMC"} xref: PMID:21109901 {source="Europe PMC"} xref: PMID:21458937 {source="Europe PMC"} xref: PMID:21466775 {source="Europe PMC"} xref: PMID:21664803 {source="Europe PMC"} xref: PMID:21719238 {source="Europe PMC"} xref: PMID:21951032 {source="Europe PMC"} xref: PMID:22011388 {source="Europe PMC"} xref: PMID:22015328 {source="Europe PMC"} xref: PMID:22027450 {source="Europe PMC"} xref: PMID:22124537 {source="Europe PMC"} xref: Reaxys:3132 {source="Reaxys"} xref: Wikipedia:Vancomycin is_a: CHEBI:24396 ! glycopeptide relationship: has_functional_parent CHEBI:47724 ! vancomycin aglycone relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:76842 ! vancomycin(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C66H75Cl2N9O24" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MYPYJXKWCTUITO-LYRMYLQWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1449.25336" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1447.43020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2" xsd:string [Term] id: CHEBI:28077 name: rifampicin namespace: chebi_ontology alt_id: CHEBI:26577 alt_id: CHEBI:45308 alt_id: CHEBI:8858 def: "A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei)." [] subset: 3_STAR synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus] synonym: "RFP" RELATED [DrugBank] synonym: "rifamcin" RELATED [ChEBI] synonym: "Rifampicin" EXACT [KEGG_COMPOUND] synonym: "rifampicin" RELATED INN [KEGG_DRUG] synonym: "rifampicina" RELATED INN [DrugBank] synonym: "rifampicinum" RELATED INN [DrugBank] synonym: "Rifampin" RELATED [KEGG_COMPOUND] xref: Beilstein:5723476 {source="Beilstein"} xref: CAS:13292-46-1 {source="ChemIDplus"} xref: CAS:13292-46-1 {source="KEGG COMPOUND"} xref: DrugBank:DB01045 xref: HMDB:HMDB0015179 xref: KEGG:C06688 xref: KEGG:D00211 xref: Patent:NL6509961 xref: Patent:US3342810 xref: PDBeChem:RFP xref: PMID:11600355 {source="Europe PMC"} xref: PMID:14665784 {source="Europe PMC"} xref: PMID:14670633 {source="Europe PMC"} xref: PMID:15331348 {source="Europe PMC"} xref: PMID:15383168 {source="Europe PMC"} xref: PMID:15705662 {source="Europe PMC"} xref: PMID:16159084 {source="Europe PMC"} xref: PMID:16515773 {source="Europe PMC"} xref: PMID:17828712 {source="Europe PMC"} xref: PMID:18332862 {source="Europe PMC"} xref: PMID:19386087 {source="Europe PMC"} xref: PMID:19458074 {source="Europe PMC"} xref: PMID:19723399 {source="Europe PMC"} xref: PMID:24718527 {source="Europe PMC"} xref: PMID:25720500 {source="Europe PMC"} xref: PMID:26725427 {source="Europe PMC"} xref: PMID:26819743 {source="Europe PMC"} xref: PMID:27082586 {source="Europe PMC"} xref: PMID:27143080 {source="Europe PMC"} xref: PMID:27182275 {source="Europe PMC"} xref: PMID:27242224 {source="Europe PMC"} xref: PMID:27470132 {source="Europe PMC"} xref: PMID:27569735 {source="Europe PMC"} xref: PMID:27617596 {source="Europe PMC"} xref: PMID:27640793 {source="Europe PMC"} xref: PMID:27755552 {source="Europe PMC"} xref: PMID:27795624 {source="Europe PMC"} xref: PMID:27883163 {source="Europe PMC"} xref: PMID:27965540 {source="Europe PMC"} xref: PMID:27993874 {source="Europe PMC"} xref: PMID:28081169 {source="Europe PMC"} xref: PMID:28118809 {source="Europe PMC"} xref: PMID:28181840 {source="Europe PMC"} xref: PMID:28184157 {source="Europe PMC"} xref: PMID:28207542 {source="Europe PMC"} xref: PMID:28262820 {source="Europe PMC"} xref: Reaxys:5723476 {source="Reaxys"} xref: Wikipedia:Rifampicin is_a: CHEBI:26580 ! rifamycins is_a: CHEBI:38532 ! hydrazone is_a: CHEBI:46847 ! N-iminopiperazine is_a: CHEBI:46920 ! N-methylpiperazine is_a: CHEBI:59779 ! cyclic ketal is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_role CHEBI:171664 ! antiamoebic agent relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:33231 ! antitubercular agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35816 ! leprostatic drug relationship: has_role CHEBI:37416 ! EC 2.7.7.6 (RNA polymerase) inhibitor relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:48422 ! angiogenesis inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77318 ! pregnane X receptor agonist relationship: is_tautomer_of CHEBI:71365 ! rifampicin zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H58N4O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JQXXHWHPUNPDRT-WLSIYKJHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "822.94020" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "822.40512" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O" xsd:string [Term] id: CHEBI:28079 name: beta-L-arabinoside namespace: chebi_ontology alt_id: CHEBI:10422 alt_id: CHEBI:22818 subset: 3_STAR synonym: "beta-L-Arabinoside" EXACT [KEGG_COMPOUND] synonym: "beta-L-arabinosides" RELATED [ChEBI] xref: KEGG:C02761 is_a: CHEBI:22601 ! arabinoside [Term] id: CHEBI:28084 name: 3-(carbamoyloxymethyl)cephalosporin namespace: chebi_ontology alt_id: CHEBI:1462 alt_id: CHEBI:19970 subset: 3_STAR synonym: "3-(carbamoyloxymethyl)cephalosporins" RELATED [ChEBI] synonym: "3-Carbamoyloxymethylcephem" RELATED [KEGG_COMPOUND] xref: KEGG:C03674 is_a: CHEBI:23066 ! cephalosporin [Term] id: CHEBI:28098 name: kanamycin B namespace: chebi_ontology alt_id: CHEBI:14489 alt_id: CHEBI:24948 alt_id: CHEBI:24949 alt_id: CHEBI:6107 subset: 3_STAR synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus] synonym: "Bekanamycin" RELATED [KEGG_COMPOUND] synonym: "Kanamycin B" EXACT [KEGG_COMPOUND] synonym: "Nebramycin factor 5" RELATED [KEGG_COMPOUND] synonym: "Nebramycin V" RELATED [ChemIDplus] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus] xref: Beilstein:61646 {source="Beilstein"} xref: CAS:4696-76-8 {source="KEGG COMPOUND"} xref: CAS:4696-76-8 {source="ChemIDplus"} xref: Drug_Central:1520 {source="DrugCentral"} xref: KEGG:C00825 xref: KEGG:D07497 xref: KNApSAcK:C00018692 xref: PDBeChem:9CS is_a: CHEBI:24951 ! kanamycins relationship: is_conjugate_base_of CHEBI:58549 ! kanamycin B(5+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H37N5O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SKKLOUVUUNMCJE-FQSMHNGLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "483.51390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "483.25404" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" 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:28240 name: dichloroacetate namespace: chebi_ontology alt_id: CHEBI:23694 def: "A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid." [] subset: 3_STAR synonym: "dichloracetate" RELATED [ChemIDplus] synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "dichloroacetate ion" RELATED [ChemIDplus] synonym: "dichloroacetic acid ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3903873 {source="ChemIDplus"} xref: CAS:13425-80-4 {source="ChemIDplus"} xref: Gmelin:200685 {source="Gmelin"} xref: MetaCyc:CPD-9674 xref: PMID:21153705 {source="Europe PMC"} xref: Reaxys:3903873 {source="Reaxys"} xref: UM-BBD_compID:c0012 {source="UM-BBD"} is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: has_role CHEBI:176497 ! geroprotector relationship: is_conjugate_base_of CHEBI:36386 ! dichloroacetic acid property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2HCl2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXTHNDFMNIQAHM-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "127.93400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.93591" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C(=O)C(Cl)Cl" xsd:string [Term] id: CHEBI:28306 name: semicarbazide namespace: chebi_ontology alt_id: CHEBI:26644 alt_id: CHEBI:9102 def: "A monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine." [] subset: 3_STAR synonym: "Aminoharnstoff" RELATED [ChEBI] synonym: "Aminourea" RELATED [KEGG_COMPOUND] synonym: "Carbamidsaeurehydrazid" RELATED [ChEBI] synonym: "Carbamoylhydrazine" RELATED [KEGG_COMPOUND] synonym: "carbamylhydrazine" RELATED [ChemIDplus] synonym: "carbazamide" RELATED [ChemIDplus] synonym: "Hydrazinecarboxamide" RELATED [KEGG_COMPOUND] synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "Semicarbazide" EXACT [KEGG_COMPOUND] synonym: "Semikarbazid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:506319 {source="Beilstein"} xref: CAS:57-56-7 {source="KEGG COMPOUND"} xref: CAS:57-56-7 {source="ChemIDplus"} xref: CAS:57-56-7 {source="NIST Chemistry WebBook"} xref: Gmelin:100758 {source="Gmelin"} xref: KEGG:C02077 xref: MetaCyc:SEMICARBAZIDE xref: PMID:11958526 {source="Europe PMC"} xref: PMID:17499072 {source="Europe PMC"} xref: PMID:23194563 {source="Europe PMC"} xref: PMID:23683401 {source="Europe PMC"} xref: Reaxys:506319 {source="Reaxys"} xref: Wikipedia:Semicarbazide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:35363 ! carbohydrazide is_a: CHEBI:47857 ! ureas 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 "CH5N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DUIOPKIIICUYRZ-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "75.07002" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "75.04326" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NNC(N)=O" xsd:string [Term] id: CHEBI:28368 name: novobiocin namespace: chebi_ontology alt_id: CHEBI:25597 alt_id: CHEBI:44505 alt_id: CHEBI:7644 def: "A coumarin-derived antibiotic obtained from Streptomyces niveus." [] subset: 3_STAR synonym: "N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide" RELATED [ChEBI] synonym: "Novobiocin" EXACT [KEGG_COMPOUND] synonym: "novobiocina" RELATED INN [DrugBank] synonym: "novobiocine" RELATED INN [DrugBank] synonym: "novobiocinum" RELATED INN [DrugBank] xref: CAS:303-81-1 {source="ChemIDplus"} xref: CAS:303-81-1 {source="KEGG COMPOUND"} xref: Drug_Central:1974 {source="DrugCentral"} xref: DrugBank:DB01051 xref: HMDB:HMDB0015185 xref: KEGG:C05080 xref: KNApSAcK:C00002487 xref: LINCS:LSM-5910 xref: Patent:WO2012049521 xref: Patent:WO2012103487 xref: PDBeChem:NOV xref: PMID:17132020 {source="Europe PMC"} xref: PMID:18418407 {source="Europe PMC"} xref: PMID:19282394 {source="Europe PMC"} xref: PMID:19762445 {source="Europe PMC"} xref: PMID:20325309 {source="Europe PMC"} xref: PMID:21388139 {source="Europe PMC"} xref: PMID:22897434 {source="Europe PMC"} xref: PMID:26844397 {source="Europe PMC"} xref: PMID:26926630 {source="Europe PMC"} xref: PMID:27829510 {source="Europe PMC"} xref: PMID:27914946 {source="Europe PMC"} xref: PMID:28246042 {source="Europe PMC"} xref: PMID:28316592 {source="Europe PMC"} xref: PMID:9687383 {source="Europe PMC"} xref: Reaxys:1445842 {source="Reaxys"} is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25698 ! ether is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:33853 ! phenols is_a: CHEBI:35313 ! hexoside is_a: CHEBI:37912 ! hydroxycoumarin is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:71339 ! novobiocin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H36N2O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YJQPYGGHQPGBLI-KGSXXDOSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "612.62430" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "612.23191" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C" xsd:string [Term] id: CHEBI:28417 name: gentamycin C namespace: chebi_ontology alt_id: CHEBI:14294 alt_id: CHEBI:24208 alt_id: CHEBI:5308 subset: 3_STAR synonym: "Gentamicin C" RELATED [KEGG_COMPOUND] xref: CAS:11097-82-8 {source="KEGG COMPOUND"} xref: KEGG:C01918 is_a: CHEBI:17833 ! gentamycin relationship: is_conjugate_base_of CHEBI:75616 ! gentamicin C(5+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H37N5O7R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "447.527" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "447.26930" xsd:string [Term] id: CHEBI:28545 name: valinomycin namespace: chebi_ontology alt_id: CHEBI:27269 alt_id: CHEBI:66347 alt_id: CHEBI:9924 def: "A twelve-membered cyclodepsipeptide composed of three repeating D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl units joined in sequence. An antibiotic found in several Streptomyces strains." [] subset: 3_STAR synonym: "(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone" EXACT IUPAC_NAME [IUPAC] synonym: "Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)" RELATED [ChemIDplus] synonym: "cyclo[-D-O-Val-D-Val-L-O-Ala-L-Val]3" RELATED [ChEBI] synonym: "Valinomycin" EXACT [KEGG_COMPOUND] xref: Beilstein:78657 {source="ChemIDplus"} xref: Beilstein:78657 {source="Beilstein"} xref: CAS:2001-95-8 {source="ChemIDplus"} xref: CAS:2001-95-8 {source="KEGG COMPOUND"} xref: KEGG:C06684 xref: PMID:10603383 {source="Europe PMC"} xref: PMID:18633285 {source="Europe PMC"} xref: PMID:19347893 {source="Europe PMC"} xref: PMID:22683555 {source="Europe PMC"} xref: PMID:7590182 {source="Europe PMC"} xref: Reaxys:78657 {source="Reaxys"} xref: Wikipedia:Valinomycin is_a: CHEBI:35213 ! cyclodepsipeptide is_a: CHEBI:51026 ! macrocycle relationship: has_role CHEBI:22587 ! antiviral agent relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:88227 ! potassium ionophore property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C54H90N6O18" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FCFNRCROJUBPLU-DNDCDFAISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1111.32180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1110.63116" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C" 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: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:28669 name: bacitracin namespace: chebi_ontology alt_id: CHEBI:22684 alt_id: CHEBI:2970 def: "A mixture of at least nine closely related homodetic cyclic peptides produced by Bacillus subtilis and B. licheniformis, which is particularly active against Gram-positive bacteria." [] subset: 3_STAR synonym: "Baciim" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Bacitracin" EXACT [KEGG_COMPOUND] synonym: "bacitracin" RELATED INN [WHO_MedNet] synonym: "bacitracina" RELATED INN [WHO_MedNet] synonym: "bacitracine" RELATED INN [WHO_MedNet] synonym: "bacitracins" RELATED [ChEBI] synonym: "bacitracinum" RELATED INN [WHO_MedNet] xref: CAS:1405-87-4 {source="KEGG COMPOUND"} xref: CAS:1405-87-4 {source="ChemIDplus"} xref: DrugBank:DB00626 xref: KEGG:C01667 xref: KEGG:D00128 xref: PMID:22114686 {source="Europe PMC"} xref: Wikipedia:Bacitracin is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:35862 ! bacitracin A relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:33282 ! antibacterial agent relationship: is_tautomer_of CHEBI:184381 ! bacitracin A zwitterion property_value: http://purl.obolibrary.org/obo/chebi/formula "C63H98N14O14S" 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: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:28864 name: tobramycin namespace: chebi_ontology alt_id: CHEBI:19849 alt_id: CHEBI:45933 alt_id: CHEBI:9610 def: "A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring." [] subset: 3_STAR synonym: "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "3'-Deoxykanamycin B" RELATED [KEGG_COMPOUND] synonym: "Nebramycin 6" RELATED [ChemIDplus] synonym: "Nebramycin factir 6" RELATED [KEGG_COMPOUND] synonym: "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine" RELATED [ChemIDplus] synonym: "Tobracin (TN)" RELATED [KEGG_DRUG] synonym: "Tobramycin" EXACT [KEGG_COMPOUND] synonym: "Tobrex (TN)" RELATED [KEGG_DRUG] xref: CAS:32986-56-4 {source="ChemIDplus"} xref: CAS:32986-56-4 {source="KEGG COMPOUND"} xref: Drug_Central:2684 {source="DrugCentral"} xref: DrugBank:DB00684 xref: KEGG:C00397 xref: KEGG:D00063 xref: LINCS:LSM-6534 xref: PDBeChem:TOY xref: PMID:11000679 {source="Europe PMC"} xref: PMID:11072877 {source="Europe PMC"} xref: PMID:11459219 {source="Europe PMC"} xref: PMID:11478352 {source="Europe PMC"} xref: PMID:14961139 {source="Europe PMC"} xref: PMID:15813341 {source="Europe PMC"} xref: PMID:16205136 {source="Europe PMC"} xref: PMID:16239129 {source="Europe PMC"} xref: PMID:16478137 {source="Europe PMC"} xref: PMID:16650821 {source="Europe PMC"} xref: PMID:17150225 {source="Europe PMC"} xref: PMID:18331849 {source="Europe PMC"} xref: PMID:19072156 {source="Europe PMC"} xref: PMID:19220547 {source="Europe PMC"} xref: PMID:19340717 {source="Europe PMC"} xref: PMID:19465435 {source="Europe PMC"} xref: PMID:20000576 {source="Europe PMC"} xref: PMID:20884302 {source="Europe PMC"} xref: PMID:20938669 {source="Europe PMC"} xref: PMID:21275493 {source="Europe PMC"} xref: PMID:21343445 {source="Europe PMC"} xref: PMID:21357290 {source="Europe PMC"} xref: PMID:21396748 {source="Europe PMC"} xref: PMID:21414310 {source="Europe PMC"} xref: PMID:21429824 {source="Europe PMC"} xref: PMID:21438171 {source="Europe PMC"} xref: PMID:21530479 {source="Europe PMC"} xref: PMID:21592592 {source="Europe PMC"} xref: PMID:21726492 {source="Europe PMC"} xref: PMID:21756818 {source="Europe PMC"} xref: PMID:21796931 {source="Europe PMC"} xref: PMID:21815282 {source="Europe PMC"} xref: Reaxys:1357507 {source="Reaxys"} xref: Wikipedia:Tobramycin is_a: CHEBI:22479 ! amino cyclitol glycoside relationship: has_functional_parent CHEBI:28098 ! kanamycin B relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:33282 ! antibacterial agent relationship: is_conjugate_base_of CHEBI:73678 ! tobramycin(5+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C18H37N5O9" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NLVFBUXFDBBNBW-PBSUHMDJSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "467.51450" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "467.25913" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O" 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:28909 name: iprodione namespace: chebi_ontology alt_id: CHEBI:24871 alt_id: CHEBI:8902 def: "An imidazolidine-2,4-dione in which the nitrogen at position 1 is substituted by an N-(isopropyl)carboxamide group while that at position 3 is substituted by a 3,5-dichlorophenyl group. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide." [] subset: 3_STAR synonym: "3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin" RELATED [NIST_Chemistry_WebBook] synonym: "3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [UM-BBD] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" RELATED [ChemIDplus] synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide" RELATED [IUPAC] synonym: "3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide" RELATED [ChemIDplus] synonym: "3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide" RELATED [ChemIDplus] synonym: "Iprodione" EXACT [KEGG_COMPOUND] synonym: "Rovral" RELATED BRAND_NAME [ChEBI] synonym: "Rovral" RELATED [KEGG_COMPOUND] synonym: "Rovrol" RELATED [KEGG_COMPOUND] xref: Beilstein:895003 {source="Beilstein"} xref: CAS:36734-19-7 {source="KEGG COMPOUND"} xref: CAS:36734-19-7 {source="ChemIDplus"} xref: CAS:36734-19-7 {source="NIST Chemistry WebBook"} xref: HMDB:HMDB0031795 xref: KEGG:C11208 xref: Patent:CN103053579 xref: Patent:CN103392726 xref: Patent:DE2149923 xref: Patent:US3755350 xref: Pesticides:iprodione {source="Alan Wood's Pesticides"} xref: PMID:11451425 {source="Europe PMC"} xref: PMID:22115616 {source="Europe PMC"} xref: PMID:22262495 {source="Europe PMC"} xref: PPDB:403 xref: Reaxys:895003 {source="Reaxys"} xref: UM-BBD_compID:c0635 {source="UM-BBD"} xref: Wikipedia:Iprodione is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:47857 ! ureas is_a: CHEBI:87068 ! imidazole fungicide is_a: CHEBI:87197 ! dichlorophenyl dicarboximide fungicide relationship: has_role CHEBI:25491 ! nematicide 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 "C13H13Cl2N3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ONUFESLQCSAYKA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "330.16700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "329.03340" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1" xsd:string [Term] id: CHEBI:28915 name: fosfomycin namespace: chebi_ontology alt_id: CHEBI:24100 alt_id: CHEBI:42503 alt_id: CHEBI:8159 def: "A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus." [] subset: 3_STAR synonym: "(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid" RELATED [ChemIDplus] synonym: "(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc] synonym: "(2R-cis)-(3-Methyloxiranyl)phosphonic acid" RELATED [ChemIDplus] synonym: "1R-cis-(1,2-epoxypropyl)phosphonic acid" RELATED [ChEBI] synonym: "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cis-(1R,2S)-epoxypropylphosphonic acid" RELATED [MetaCyc] synonym: "FCM" RELATED [KEGG_DRUG] synonym: "fosfomicina" RELATED INN [ChemIDplus] synonym: "FOSFOMYCIN" EXACT [PDBeChem] synonym: "fosfomycin" RELATED INN [KEGG_DRUG] synonym: "fosfomycine" RELATED INN [ChemIDplus] synonym: "fosfomycinum" RELATED INN [ChemIDplus] synonym: "L-cis-1,2-epoxypropylphosphonic acid" RELATED [MetaCyc] synonym: "Phosphomycin" RELATED [ChemIDplus] synonym: "phosphonemycin" RELATED [MetaCyc] synonym: "Phosphonomycin" RELATED [KEGG_COMPOUND] xref: CAS:23155-02-4 {source="ChemIDplus"} xref: CAS:23155-02-4 {source="KEGG COMPOUND"} xref: Drug_Central:1243 {source="DrugCentral"} xref: DrugBank:DB00828 xref: KEGG:C06454 xref: KEGG:D04253 xref: KNApSAcK:C00000789 xref: MetaCyc:CPD0-1113 xref: PDBeChem:FCN xref: PMID:105327 {source="Europe PMC"} xref: PMID:17124631 {source="Europe PMC"} xref: PMID:19308743 {source="Europe PMC"} xref: PMID:2660079 {source="Europe PMC"} xref: PMID:288976 {source="Europe PMC"} xref: PMID:3464490 {source="Europe PMC"} xref: PMID:3900889 {source="Europe PMC"} xref: PMID:488578 {source="Europe PMC"} xref: PMID:614140 {source="Europe PMC"} xref: PMID:6348659 {source="Europe PMC"} xref: PMID:6796449 {source="Europe PMC"} xref: PMID:7030849 {source="Europe PMC"} xref: PMID:7224844 {source="Europe PMC"} xref: PMID:740308 {source="Europe PMC"} xref: PMID:9309262 {source="Europe PMC"} xref: Reaxys:1680831 {source="Reaxys"} is_a: CHEBI:26069 ! phosphonic acids is_a: CHEBI:32955 ! epoxide relationship: has_functional_parent CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:78379 ! EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor relationship: is_conjugate_acid_of CHEBI:62247 ! (1R,2S)-epoxypropylphosphonate(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7O4P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YMDXZJFXQJVXBF-STHAYSLISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "138.05900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "138.00820" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@H]1O[C@@H]1P(O)(O)=O" xsd:string [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 {source="NIST Chemistry WebBook"} xref: CAS:14798-03-9 {source="ChemIDplus"} xref: Gmelin:84 {source="Gmelin"} xref: KEGG:C01342 xref: MetaCyc:AMMONIUM xref: MolBase:929 xref: PDBeChem:NH4 xref: PMID:11319011 {source="Europe PMC"} xref: PMID:11341317 {source="Europe PMC"} xref: PMID:12096804 {source="Europe PMC"} xref: PMID:14512268 {source="Europe PMC"} xref: PMID:14879753 {source="Europe PMC"} xref: PMID:16345391 {source="Europe PMC"} xref: PMID:16903292 {source="Europe PMC"} xref: PMID:17392693 {source="Europe PMC"} xref: PMID:18515490 {source="Europe PMC"} xref: PMID:19199063 {source="Europe PMC"} xref: PMID:19596600 {source="Europe PMC"} xref: PMID:19682559 {source="Europe PMC"} xref: PMID:19716251 {source="Europe PMC"} xref: PMID:21993530 {source="Europe PMC"} xref: PMID:22265469 {source="Europe PMC"} xref: PMID:22524020 {source="Europe PMC"} xref: PMID:22562341 {source="Europe PMC"} xref: PMID:22631217 {source="Europe PMC"} xref: Reaxys:16093784 {source="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: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 [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:28971 name: ampicillin namespace: chebi_ontology alt_id: CHEBI:22536 alt_id: CHEBI:2683 alt_id: CHEBI:40648 alt_id: CHEBI:45042 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "(2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [PDBeChem] synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "ABPC" RELATED [ChEBI] synonym: "aminobenzylpenicillin" RELATED [DrugBank] synonym: "AMP" RELATED [ChEBI] synonym: "ampicilina" RELATED INN [ChemIDplus] synonym: "Ampicillin" EXACT [KEGG_COMPOUND] synonym: "ampicillin" RELATED INN [ChemIDplus] synonym: "ampicillin acid" RELATED [DrugBank] synonym: "ampicillin anhydrous" RELATED [DrugBank] synonym: "ampicilline" RELATED INN [ChemIDplus] synonym: "ampicillinum" RELATED INN [ChemIDplus] synonym: "Anhydrous ampicillin" RELATED [KEGG_COMPOUND] synonym: "AP" RELATED [ChEBI] synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "D-(-)-ampicillin" RELATED [ChemIDplus] xref: Beilstein:4300240 {source="Beilstein"} xref: CAS:69-53-4 {source="ChemIDplus"} xref: Drug_Central:198 {source="DrugCentral"} xref: DrugBank:DB00415 xref: HMDB:HMDB0014559 xref: KEGG:C06574 xref: KEGG:D00204 xref: LINCS:LSM-5761 xref: Patent:GB902703 xref: Patent:US2985648 xref: Patent:US3157640 xref: PDB:1H8S xref: PDBeChem:AIC xref: PDBeChem:PN1 xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12562703 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:14139119 {source="Europe PMC"} xref: PMID:14455820 {source="Europe PMC"} xref: PMID:15768449 {source="Europe PMC"} xref: PMID:16033609 {source="Europe PMC"} xref: PMID:18611716 {source="Europe PMC"} xref: PMID:19967069 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:23568176 {source="Europe PMC"} xref: PMID:23861268 {source="Europe PMC"} xref: PMID:24474427 {source="Europe PMC"} xref: PMID:24666465 {source="Europe PMC"} xref: PMID:25998949 {source="Europe PMC"} xref: PMID:28543395 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:6176550 {source="Europe PMC"} xref: PMID:8020088 {source="Europe PMC"} xref: PMID:9433938 {source="Europe PMC"} xref: Reaxys:4300240 {source="Reaxys"} xref: VSDB:1849 xref: Wikipedia:Ampicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:50658 ! ampicillin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H19N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AVKUERGKIZMTKX-NJBDSQKTSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "349.40500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "349.10963" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" 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: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:29013 name: fusidic acid namespace: chebi_ontology alt_id: CHEBI:24133 alt_id: CHEBI:42742 alt_id: CHEBI:5201 def: "A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum." [] subset: 3_STAR synonym: "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "fucidic acid" RELATED [ChEBI] synonym: "Fucidin acid" RELATED [ChemIDplus] synonym: "Fusidic acid" EXACT [KEGG_COMPOUND] synonym: "Fusidine" RELATED [ChemIDplus] synonym: "Ramycin" RELATED [ChemIDplus] xref: Beilstein:2197692 {source="Beilstein"} xref: Beilstein:5672885 {source="Beilstein"} xref: CAS:6990-06-3 {source="ChemIDplus"} xref: Drug_Central:1261 {source="DrugCentral"} xref: DrugBank:DB02703 xref: HMDB:HMDB0015570 xref: KEGG:C06694 xref: KEGG:D04281 xref: KNApSAcK:C00023903 xref: LIPID_MAPS_instance:LMPR0106040001 {source="LIPID MAPS"} xref: MetaCyc:CPD0-1606 xref: PDBeChem:FUA xref: PMID:11412963 {source="Europe PMC"} xref: PMID:12937375 {source="Europe PMC"} xref: PMID:13899435 {source="Europe PMC"} xref: PMID:13996455 {source="Europe PMC"} xref: PMID:15843024 {source="Europe PMC"} xref: PMID:17082187 {source="Europe PMC"} xref: PMID:20797618 {source="Europe PMC"} xref: PMID:22066960 {source="Europe PMC"} xref: PMID:22100514 {source="Europe PMC"} xref: PMID:22197537 {source="Europe PMC"} xref: PMID:22290345 {source="Europe PMC"} xref: PMID:22308410 {source="Europe PMC"} xref: PMID:22354299 {source="Europe PMC"} xref: PMID:22612900 {source="Europe PMC"} xref: PMID:22645663 {source="Europe PMC"} xref: PMID:22888356 {source="Europe PMC"} xref: PMID:23102978 {source="Europe PMC"} xref: PMID:23114758 {source="Europe PMC"} xref: PMID:23147726 {source="Europe PMC"} xref: PMID:8624493 {source="Europe PMC"} xref: Reaxys:2197692 {source="Reaxys"} xref: VSDB:1776 xref: Wikipedia:Fusidic_acid is_a: CHEBI:19129 ! 11alpha-hydroxy steroid is_a: CHEBI:26761 ! steroid antibiotic is_a: CHEBI:35915 ! sterol ester is_a: CHEBI:36835 ! 3alpha-hydroxy steroid is_a: CHEBI:47891 ! steroid acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_parent_hydride CHEBI:35515 ! 5alpha-cholestane relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77194 ! EC 2.7.1.33 (pantothenate kinase) inhibitor relationship: is_conjugate_acid_of CHEBI:71321 ! fusidate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C31H48O6" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IECPWNUMDGFDKC-MZJAQBGESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "516.70920" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "516.34509" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C" 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: 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 [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: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: 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 [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: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: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: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: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 [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: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:29687 name: teicoplanin namespace: chebi_ontology def: "A complex mixture of related natural products isolated from the fermentation broth of a strain of Actinoplanes teichomyceticus comprising five major components (teicoplanin A2-1 through A2-5), a hydrolysis component (teicoplanin A3-1), and four minor components (teicoplanin RS-1 through RS-4). An antibiotic with a similar spectrum of activity to vancomycin, it is used to treat serious Gram-positive bacterial infections, including methicillin-resistant Staphylococcus aureus and Enterococcus faecalis." [] subset: 3_STAR synonym: "antibiotic 8327A" RELATED [ChemIDplus] synonym: "Targocid" RELATED BRAND_NAME [KEGG_DRUG] synonym: "teicoplanin" RELATED INN [ChemIDplus] synonym: "teicoplanina" RELATED INN [ChemIDplus] synonym: "teicoplanine" RELATED INN [WHO_MedNet] synonym: "teicoplaninum" RELATED INN [ChemIDplus] xref: CAS:61036-62-2 {source="KEGG DRUG"} xref: CAS:61036-62-2 {source="ChemIDplus"} xref: DrugBank:DB06149 xref: KEGG:C15820 xref: KEGG:D02142 xref: PMID:1416858 {source="Europe PMC"} xref: PMID:24506456 {source="Europe PMC"} xref: PMID:24693468 {source="Europe PMC"} xref: PMID:25190719 {source="Europe PMC"} xref: PMID:25218156 {source="Europe PMC"} xref: PMID:25224001 {source="Europe PMC"} xref: PMID:25358800 {source="Europe PMC"} xref: PMID:25616054 {source="Europe PMC"} xref: PMID:25726436 {source="Europe PMC"} xref: Reaxys:8196734 {source="Reaxys"} xref: Wikipedia:Teicoplanin is_a: CHEBI:60004 ! mixture relationship: has_part CHEBI:34995 ! teicoplanin A2-1 relationship: has_part CHEBI:34996 ! teicoplanin A2-3 relationship: has_part CHEBI:34997 ! teicoplanin A2-4 relationship: has_part CHEBI:34998 ! teicoplanin A2-5 relationship: has_part CHEBI:34999 ! teicoplanin A3-1 relationship: has_part CHEBI:85251 ! teicoplanin A2-2 relationship: has_role CHEBI:36047 ! antibacterial drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string [Term] id: CHEBI:29688 name: telithromycin namespace: chebi_ontology alt_id: CHEBI:46029 subset: 2_STAR synonym: "(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside" RELATED [PDBeChem] synonym: "HMR 3647" RELATED [DrugCentral] synonym: "HMR-3647" RELATED [KEGG_COMPOUND] synonym: "HMR3647" RELATED [KEGG_COMPOUND] synonym: "RU 66647" RELATED [DrugCentral] synonym: "RU-66647" RELATED [KEGG_COMPOUND] synonym: "RU66647" RELATED [KEGG_COMPOUND] synonym: "TELITHROMYCIN" EXACT [PDBeChem] synonym: "Telithromycin" EXACT [KEGG_COMPOUND] xref: CAS:191114-48-4 {source="KEGG COMPOUND"} xref: Drug_Central:2581 {source="DrugCentral"} xref: KEGG:C12009 xref: KEGG:D01078 xref: PDBeChem:TEL is_a: CHEBI:28963 ! amino sugar property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H65N5O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29+,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LJVAJPDWBABPEJ-MMEUOAQYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "812.00390" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "811.47314" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C[C@@]12[C@](N(C(O1)=O)CCCCN3C=C(N=C3)C=4C=CC=NC4)([C@@H](C)C(=O)[C@H](C)C[C@](OC)(C)[C@@H]([C@H](C([C@](C(O[C@@H]2CC)=O)(C)[H])=O)C)O[C@]5([C@H](O)[C@@H](N(C)C)C[C@H](O5)C)[H])[H]" 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: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: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: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: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: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: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: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: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: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: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: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: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." [] 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: Drug_Central:4664 {source="DrugCentral"} xref: DrugBank:DB03793 xref: Gmelin:2946 {source="Gmelin"} xref: HMDB:HMDB0001870 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 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 [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: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: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: 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 [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 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] xref: Beilstein:1721909 {source="Beilstein"} xref: Gmelin:83165 {source="Gmelin"} xref: Wikipedia:Sorbitol is_a: CHEBI:24583 ! hexitol 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 [Term] id: CHEBI:30938 name: 6-aminopenicillanate namespace: chebi_ontology alt_id: CHEBI:12207 alt_id: CHEBI:20704 subset: 3_STAR synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:604420 {source="Gmelin"} xref: KEGG:C02954 is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_acid_of CHEBI:16705 ! 6-aminopenicillanic acid relationship: is_conjugate_base_of CHEBI:57869 ! 6-aminopenicillanic acid zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H11N2O3S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NGHVIOIJCVXTGV-ALEPSDHESA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "215.25062" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "215.04959" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O" 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:31286 name: bifonazole namespace: chebi_ontology def: "A racemate comprising equimolar amounts of R- and S-bifonazole. It is a broad spectrum antifungal drug used for the treatment of fungal skin and nail infections." [] subset: 3_STAR synonym: "(+-)-1-(p,alpha-Diphenylbenzyl)imidazole" RELATED [ChemIDplus] synonym: "(+-)-bifonazole" RELATED [ChEBI] synonym: "(+-)1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole" RELATED [DrugBank] synonym: "(RS)-bifonazole" RELATED [ChEBI] synonym: "1-((4-Biphenylyl)phenylmethyl)-1H-imidazole" RELATED [DrugBank] synonym: "1-(alpha-(4-Biphenylyl)benzyl)imidazole" RELATED [ChemIDplus] synonym: "bifonazol" RELATED INN [DrugBank] synonym: "bifonazole" RELATED INN [WHO_MedNet] synonym: "bifonazole" RELATED INN [KEGG_DRUG] synonym: "bifonazolum" RELATED INN [DrugBank] synonym: "Mycospor" RELATED BRAND_NAME [KEGG_DRUG] synonym: "rac-1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC] synonym: "rac-bifonazole" RELATED [ChEBI] synonym: "racemic bifonazole" RELATED [ChEBI] xref: CAS:60628-96-8 {source="ChemIDplus"} xref: CAS:60628-96-8 {source="KEGG DRUG"} xref: DrugBank:DB04794 xref: HMDB:HMDB0015583 xref: KEGG:D01775 xref: PMID:21746947 {source="Europe PMC"} xref: PMID:23066185 {source="Europe PMC"} xref: PMID:23283047 {source="Europe PMC"} xref: PMID:23467055 {source="Europe PMC"} xref: PMID:23586591 {source="Europe PMC"} xref: PMID:24215461 {source="Europe PMC"} xref: PMID:24849495 {source="Europe PMC"} xref: Reaxys:618427 {source="Reaxys"} xref: Wikipedia:Bifonazole is_a: CHEBI:60911 ! racemate is_a: CHEBI:87069 ! imidazole antifungal drug relationship: has_part CHEBI:78693 ! (R)-bifonazole relationship: has_part CHEBI:78694 ! (S)-bifonazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H18N2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "310.39170" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "310.14700" 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:31927 name: nystatin A3 namespace: chebi_ontology subset: 3_STAR synonym: "(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-17-[(2,6-dideoxy-L-ribo-hexopyranosyl)oxy]-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nystatin A3" EXACT [KEGG_COMPOUND] xref: CAS:62997-67-5 {source="ChemIDplus"} xref: HMDB:HMDB0242303 xref: KEGG:C12156 xref: LIPID_MAPS_instance:LMPK06000005 {source="LIPID MAPS"} xref: PMID:15504830 {source="Europe PMC"} xref: PMID:27803316 {source="Europe PMC"} xref: PMID:3182406 {source="Europe PMC"} xref: PMID:468732 {source="Europe PMC"} is_a: CHEBI:59676 ! nystatins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C53H85NO20" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IKYMLQOHQLVORI-PLAPNZKPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1056.250" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1055.56649" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" xsd:string [Term] id: CHEBI:32066 name: Prothionamide namespace: chebi_ontology alt_id: CHEBI:93717 subset: 2_STAR synonym: "2-Propylisonicotinylthioamide" RELATED [DrugCentral] synonym: "2-Propylthioisonicotinamide" RELATED [DrugCentral] synonym: "Prothionamide" EXACT [KEGG_COMPOUND] synonym: "prothionamide" EXACT [DrugCentral] synonym: "protionamid" RELATED [DrugCentral] xref: CAS:14222-60-7 {source="KEGG COMPOUND"} xref: CAS:14222-60-7 {source="DrugCentral"} xref: Drug_Central:2314 {source="DrugCentral"} xref: KEGG:D01195 xref: LINCS:LSM-4210 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 "C9H12N2S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VRDIULHPQTYCLN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "180.271" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "180.07212" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCC1=NC=CC(=C1)C(=S)N" xsd:string [Term] id: CHEBI:32158 name: streptomycin sulfate namespace: chebi_ontology subset: 2_STAR synonym: "Streptomycin sulfate" EXACT [KEGG_COMPOUND] xref: BPDB:2472 xref: CAS:3810-74-0 {source="KEGG COMPOUND"} xref: KEGG:D01350 is_a: CHEBI:38012 ! aminoglycoside sulfate salt relationship: has_functional_parent CHEBI:17076 ! streptomycin property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "2C21H39N7O12.3H2O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C42H84N14O36S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(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;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTENRWWVYAAPBI-YCRXJPFRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1457.389" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1456.43348" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@@H](NC(=N)N)[C@@H]([C@H]2O)O)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@@H](O)[C@@H](O3)CO)O)NC.OS(=O)(O)=O.OS(=O)(O)=O.[C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(N)=N)O[C@H]([C@@]1(C=O)O)C)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC" xsd:string [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: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:32588 name: potassium chloride namespace: chebi_ontology def: "A metal chloride salt with a K(+) counterion." [] 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: DrugBank:DB00761 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 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 [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:32845 name: serinate namespace: chebi_ontology def: "An alpha-amino-acid anion that is the conjugate base of serine." [] subset: 3_STAR synonym: "2-amino-3-hydroxypropanoate" RELATED [IUPAC] synonym: "serinate" EXACT IUPAC_NAME [IUPAC] synonym: "serine anion" RELATED [JCBN] xref: Gmelin:324692 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:17822 ! serine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "104.08468" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "104.03532" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CO)C([O-])=O" xsd:string [Term] id: CHEBI:32846 name: serinium namespace: chebi_ontology def: "An alpha-amino-acid cation that is the conjugate acid of serine." [] subset: 3_STAR synonym: "1-carboxy-2-hydroxyethanaminium" RELATED [IUPAC] synonym: "serine cation" RELATED [JCBN] synonym: "serinium" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:1925675 {source="Gmelin"} is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:17822 ! serine property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H8NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "106.10056" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "106.04987" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CO)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: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:32964 name: ornithinate namespace: chebi_ontology alt_id: CHEBI:11448 alt_id: CHEBI:19370 subset: 3_STAR synonym: "2,5-diaminopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ornithinate" EXACT IUPAC_NAME [IUPAC] synonym: "ornithine anion" RELATED [JCBN] xref: Gmelin:1242186 {source="Gmelin"} is_a: CHEBI:33558 ! alpha-amino-acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:18257 ! ornithine property_value: http://purl.obolibrary.org/obo/chebi/charge "-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H11N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "131.15312" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "131.08260" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(N)C([O-])=O" xsd:string [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 [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: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: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 [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 [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 [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: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 [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 [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 [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: CHEBI:26835 ! sulfur molecular entity is_a: CHEBI:36962 ! organochalcogen compound [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 {source="Europe PMC"} xref: PMID:22117953 {source="Europe PMC"} xref: PMID:22439833 {source="Europe PMC"} xref: PMID:22849268 {source="Europe PMC"} xref: PMID:22849276 {source="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 [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: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: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 [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: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 [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 {source="Europe PMC"} is_a: CHEBI:33560 ! p-block element atom [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 [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: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 [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 [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 [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: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: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 [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 [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 [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 [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: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: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 [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: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 [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 [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: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 [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: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 [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 [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 [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 [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 [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 {source="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 [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 [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 [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 [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 [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 [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 [Term] id: CHEBI:33635 name: polycyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "polycyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound [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 [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: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: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 [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 [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 [Term] id: CHEBI:33661 name: monocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "monocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33595 ! cyclic compound [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 [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 [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 [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 [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 [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 [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 [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 [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 [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 [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 [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 [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 [Term] id: CHEBI:3371 name: capreomycin namespace: chebi_ontology subset: 2_STAR synonym: "Capreomycin" EXACT [KEGG_COMPOUND] synonym: "capreomycins" RELATED [ChEBI] xref: CAS:11003-38-6 {source="KEGG COMPOUND"} xref: KEGG:C01790 xref: KEGG:D07607 is_a: CHEBI:25903 ! peptide antibiotic property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H43N14O7R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "522.519" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "522.24113" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC1NC(CC=N1)[C@@H]1NC(=O)\\C(NC(=O)[C@@H](CN[*])NC(=O)[C@@H](C[*])NC(=O)[C@@H](N)CNC1=O)=C\\NC(N)=O" xsd:string [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: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: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 [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: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 [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 [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 [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 [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 [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: 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 [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 [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 [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 [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: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: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 [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:3393 name: carbenicillin namespace: chebi_ontology def: "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-carboxybenzylpencillin" RELATED [ChemIDplus] synonym: "alpha-phenyl(carboxymethylpenicillin)" RELATED [ChemIDplus] synonym: "carbenicilina" RELATED INN [DrugBank] synonym: "carbenicillin" RELATED INN [KEGG_DRUG] synonym: "carbenicilline" RELATED INN [DrugBank] synonym: "carbenicillinum" RELATED INN [DrugBank] synonym: "carboxybenzylpenicillin" RELATED [DrugBank] synonym: "CBPC" RELATED [ChEBI] synonym: "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid" RELATED [ChemIDplus] xref: Beilstein:1230663 {source="Beilstein"} xref: CAS:4697-36-3 {source="KEGG COMPOUND"} xref: CAS:4697-36-3 {source="ChemIDplus"} xref: Drug_Central:492 {source="DrugCentral"} xref: DrugBank:DB00578 xref: HMDB:HMDB0014717 xref: KEGG:C06869 xref: KEGG:D07614 xref: Patent:US3142673 xref: PMID:12569987 {source="Europe PMC"} xref: PMID:22648337 {source="Europe PMC"} xref: PMID:6176550 {source="Europe PMC"} xref: Reaxys:1230663 {source="Reaxys"} xref: Wikipedia:Carbenicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:51897 ! carbenicillin(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H18N2O6S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FPPNZSSZRUTDAP-UWFZAAFLSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "378.40070" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "378.08856" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O" 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: 3_STAR synonym: "macronutrients" RELATED [ChEBI] is_a: CHEBI:33284 ! nutrient [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 [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: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: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:34653 name: Congo Red namespace: chebi_ontology def: "An indicator dye that is blue-violet at pH 3.0 and red at pH 5.0." [] subset: 3_STAR synonym: "Congo red" EXACT [KEGG_COMPOUND] synonym: "Direct red 28" RELATED [KEGG_COMPOUND] synonym: "disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)" RELATED [ChemIDplus] synonym: "disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC] synonym: "Kongorot" RELATED [ChemIDplus] synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" RELATED [KEGG_COMPOUND] xref: Beilstein:3894858 {source="Beilstein"} xref: Beilstein:741468 {source="Beilstein"} xref: CAS:573-58-0 {source="KEGG COMPOUND"} xref: CAS:573-58-0 {source="ChemIDplus"} xref: Gmelin:135213 {source="Gmelin"} xref: KEGG:C14078 is_a: CHEBI:37533 ! azo compound relationship: has_functional_parent CHEBI:38217 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) relationship: has_part CHEBI:38216 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C32H22N6Na2O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C32H22N6O6S2.2Na" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IQFVPQOLBLOTPF-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "696.667" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "696.08376" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]" xsd:string [Term] id: CHEBI:3478 name: cefaclor namespace: chebi_ontology alt_id: CHEBI:472656 def: "A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid" RELATED [ChemIDplus] synonym: "7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "CCL" RELATED [KEGG_DRUG] synonym: "Cefaclor" EXACT [KEGG_COMPOUND] synonym: "cefaclor" EXACT [ChEMBL] synonym: "Cefaclor anhydrous" RELATED [ChemIDplus] synonym: "cefaclorum" RELATED INN [DrugBank] synonym: "Cephaclor" RELATED [ChemIDplus] xref: Beilstein:3632473 {source="Beilstein"} xref: CAS:53994-73-3 {source="ChemIDplus"} xref: CAS:53994-73-3 {source="KEGG COMPOUND"} xref: CAS:53994-73-3 {source="DrugBank"} xref: CAS:53994-73-3 {source="KEGG DRUG"} xref: Drug_Central:525 {source="DrugCentral"} xref: DrugBank:DB00833 xref: HMDB:HMDB0014971 xref: KEGG:C06877 xref: KEGG:D00256 xref: LINCS:LSM-5368 xref: Patent:DE2408698 xref: Patent:US3925372 xref: PMID:10230635 {source="ChEMBL"} xref: PMID:10930630 {source="Europe PMC"} xref: PMID:11963587 {source="Europe PMC"} xref: PMID:12485718 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:15812119 {source="Europe PMC"} xref: PMID:18969055 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:3632473 {source="Reaxys"} xref: Wikipedia:Cefaclor is_a: CHEBI:23066 ! cephalosporin 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 "C15H14ClN3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYIYFLOTGYLRGG-GPCCPHFNSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "367.80700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "367.03935" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" xsd:string [Term] id: CHEBI:3499 name: cefotetan namespace: chebi_ontology alt_id: CHEBI:558729 def: "A semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms." [] subset: 3_STAR synonym: "(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid" RELATED [ChemIDplus] synonym: "(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cefotetan" EXACT [KEGG_COMPOUND] synonym: "cefotetan" EXACT [ChEMBL] synonym: "cefotetan" RELATED INN [ChemIDplus] synonym: "cefotetanum" RELATED INN [ChemIDplus] xref: Beilstein:5697364 {source="Beilstein"} xref: CAS:69712-56-7 {source="KEGG COMPOUND"} xref: CAS:69712-56-7 {source="ChemIDplus"} xref: Drug_Central:547 {source="DrugCentral"} xref: DrugBank:DB01330 xref: KEGG:C06886 xref: KEGG:D00260 xref: LINCS:LSM-5961 xref: Patent:DE2824559 xref: Patent:US4263432 xref: PMID:17664321 {source="ChEMBL"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:5697364 {source="Reaxys"} xref: Wikipedia:Cefotetan is_a: CHEBI:55429 ! cephamycin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59358 ! cefotetan(2-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C17H17N7O8S4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SRZNHPXWXCNNDU-IXOPCIAXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "575.61900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "575.00215" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O" xsd:string [Term] id: CHEBI:34994 name: teicoplanin A2 namespace: chebi_ontology def: "Any of the glycopeptides whose structure consists of teicoplanin A3-1 in which the hydroxy group of the di(aryloxy)-substituted phenol moiety has been converted to the corresponding 2-acylamino-2-deoxy-beta-D-glucoside. Members of the class differ only in the nature of the acyl group." [] subset: 3_STAR synonym: "teicoplanin A2-*" RELATED [ChEBI] xref: KEGG:C13781 is_a: CHEBI:22160 ! acetamides is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:51026 ! macrocycle is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_functional_parent CHEBI:34999 ! teicoplanin A3-1 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 "C79H78Cl2N9O33R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1752.414" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1750.40791" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC([*])=O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O" xsd:string [Term] id: CHEBI:34995 name: teicoplanin A2-1 namespace: chebi_ontology def: "A teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group." [] subset: 3_STAR synonym: "(Z)-34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxo-4-decenyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChemIDplus] synonym: "(Z)-34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxo-4-decenyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChEBI] synonym: "Teichomycin A2 factor 1" RELATED [KEGG_COMPOUND] synonym: "Teicoplanin A2-1" EXACT [KEGG_COMPOUND] xref: CAS:91032-34-7 {source="ChemIDplus"} xref: CAS:91032-34-7 {source="KEGG COMPOUND"} xref: KEGG:C13587 xref: Reaxys:6261779 {source="Reaxys"} is_a: CHEBI:34994 ! teicoplanin A2 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 "C88H95Cl2N9O33" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SGSMSXWFVXNLOG-UCNABHHISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1877.64200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1875.54093" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC\\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl" xsd:string [Term] id: CHEBI:34996 name: teicoplanin A2-3 namespace: chebi_ontology def: "A teicoplanin A2 that has decanoyl as the variable N-acyl group." [] subset: 3_STAR synonym: "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChemIDplus] synonym: "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChEBI] synonym: "Teichomycin A2 factor 3" RELATED [KEGG_COMPOUND] synonym: "Teicoplanin A2-3" EXACT [KEGG_COMPOUND] xref: CAS:91032-36-9 {source="ChemIDplus"} xref: CAS:91032-36-9 {source="KEGG COMPOUND"} xref: KEGG:C13588 xref: Reaxys:6995259 {source="Reaxys"} is_a: CHEBI:34994 ! teicoplanin A2 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 "C88H97Cl2N9O33" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BJNLLBUOHPVGFT-PKMGYIMSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1879.65800" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1877.55658" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl" xsd:string [Term] id: CHEBI:34997 name: teicoplanin A2-4 namespace: chebi_ontology def: "A teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group." [] subset: 3_STAR synonym: "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChemIDplus] synonym: "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChEBI] synonym: "Teichomycin A2 factor 4" RELATED [KEGG_COMPOUND] synonym: "Teicoplanin A2-4" EXACT [KEGG_COMPOUND] xref: CAS:91032-37-0 {source="ChemIDplus"} xref: CAS:91032-37-0 {source="KEGG COMPOUND"} xref: KEGG:C13610 xref: Reaxys:6261978 {source="Reaxys"} is_a: CHEBI:34994 ! teicoplanin A2 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 "C89H99Cl2N9O33" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KSPOYQQCANXEDC-WNTLLCOUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1893.68500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1891.57223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl" xsd:string [Term] id: CHEBI:34998 name: teicoplanin A2-5 namespace: chebi_ontology def: "A teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group." [] subset: 3_STAR synonym: "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((9-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChemIDplus] synonym: "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChEBI] synonym: "Teichomycin A2 factor 5" RELATED [KEGG_COMPOUND] synonym: "Teicoplanin A2-5" EXACT [KEGG_COMPOUND] xref: CAS:91032-38-1 {source="ChemIDplus"} xref: CAS:91032-38-1 {source="KEGG COMPOUND"} xref: KEGG:C13612 xref: Reaxys:6995322 {source="Reaxys"} xref: Reaxys:7509352 {source="Reaxys"} is_a: CHEBI:34994 ! teicoplanin A2 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 "C89H99Cl2N9O33" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FHBQKTSCJKPYIO-RLDSMAAISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1893.68500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1891.57223" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl" xsd:string [Term] id: CHEBI:34999 name: teicoplanin A3-1 namespace: chebi_ontology def: "A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside." [] subset: 3_STAR synonym: "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChemIDplus] synonym: "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone" RELATED [ChEBI] synonym: "Teicoplanin A3-1" EXACT [KEGG_COMPOUND] xref: CAS:93616-27-4 {source="KEGG COMPOUND"} xref: CAS:93616-27-4 {source="ChemIDplus"} xref: KEGG:C13613 xref: PMID:1416858 {source="Europe PMC"} xref: Reaxys:6267420 {source="Reaxys"} is_a: CHEBI:22160 ! acetamides is_a: CHEBI:24396 ! glycopeptide is_a: CHEBI:26191 ! polyol is_a: CHEBI:26195 ! polyphenol is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:51026 ! macrocycle is_a: CHEBI:83403 ! monochlorobenzenes 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 "C72H68Cl2N8O28" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SUFIXUDUKRJOBH-JSMFNTJWSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1564.25300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1562.35201" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O" xsd:string [Term] id: CHEBI:35014 name: thiophanate-methyl namespace: chebi_ontology def: "A member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould." [] subset: 3_STAR synonym: "1,2-Bis(3-(methoxycarbonyl)-2-thioureido)benzene" RELATED [ChemIDplus] synonym: "1,2-Bis(methoxycarbonylthioureido)benzene" RELATED [ChemIDplus] synonym: "1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene" RELATED [ChemIDplus] synonym: "1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene" RELATED [KEGG_COMPOUND] synonym: "dimethyl (1,2-phenylenedicarbamothioyl)biscarbamate" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl 4,4'-(o-phenylene)bis(3-thioallophanate)" RELATED [Alan_Wood's_Pesticides] synonym: "dimethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate" RELATED [Alan_Wood's_Pesticides] synonym: "dimethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]" RELATED [Alan_Wood's_Pesticides] synonym: "Methyl thiophanate" RELATED [ChemIDplus] synonym: "Methylthiofanate" RELATED [ChemIDplus] synonym: "Methylthiophanate" RELATED [ChemIDplus] synonym: "o-Bis(3-methoxycarbonyl-2-thioureido)benzene" RELATED [ChemIDplus] xref: CAS:23564-05-8 {source="ChemIDplus"} xref: CAS:23564-05-8 {source="KEGG COMPOUND"} xref: KEGG:C14432 xref: Pesticides:thiophanate-methyl {source="Alan Wood's Pesticides"} xref: PMID:22057426 {source="Europe PMC"} xref: PMID:22667099 {source="Europe PMC"} xref: PMID:23242258 {source="Europe PMC"} xref: PMID:23775824 {source="Europe PMC"} xref: PMID:23978278 {source="Europe PMC"} xref: PMID:24256946 {source="Europe PMC"} xref: PMID:24366405 {source="Europe PMC"} xref: PPDB:640 xref: Reaxys:937942 {source="Reaxys"} is_a: CHEBI:51276 ! thioureas is_a: CHEBI:87037 ! benzimidazole precursor fungicide is_a: CHEBI:87061 ! carbamate 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 "C12H14N4O4S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QGHREAKMXXNCOA-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "342.39400" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "342.04565" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC" xsd:string [Term] id: CHEBI:3504 name: cefpodoxime namespace: chebi_ontology alt_id: CHEBI:606443 def: "A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-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)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cefpodoxima" RELATED INN [ChemIDplus] synonym: "cefpodoxime" RELATED INN [ChemIDplus] synonym: "cefpodoximum" RELATED INN [ChemIDplus] xref: Beilstein:6021381 {source="Beilstein"} xref: CAS:80210-62-4 {source="KEGG COMPOUND"} xref: CAS:80210-62-4 {source="ChemIDplus"} xref: DrugBank:DB01416 xref: KEGG:C08114 xref: KEGG:D07650 xref: PMID:20606336 {source="Europe PMC"} xref: PMID:20821175 {source="Europe PMC"} xref: PMID:21395603 {source="Europe PMC"} xref: PMID:21420838 {source="Europe PMC"} xref: PMID:21455420 {source="Europe PMC"} xref: PMID:21509928 {source="Europe PMC"} xref: PMID:21569093 {source="Europe PMC"} xref: PMID:21667000 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:6021381 {source="Reaxys"} xref: VSDB:2968 xref: Wikipedia:Cefpodoxime is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33575 ! carboxylic acid 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 "C15H17N5O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WYUSVOMTXWRGEK-HBWVYFAYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "427.45500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "427.06203" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" xsd:string [Term] id: CHEBI:3505 name: cefpodoxime proxetil namespace: chebi_ontology def: "The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis." [] subset: 3_STAR synonym: "(RS)-1-((isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate" RELATED [ChemIDplus] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester" RELATED [ChEBI] xref: Beilstein:8174918 {source="Beilstein"} xref: CAS:87239-81-4 {source="ChemIDplus"} xref: CAS:87239-81-4 {source="KEGG COMPOUND"} xref: Drug_Central:555 {source="DrugCentral"} xref: DrugBank:DB01416 xref: KEGG:C08115 xref: KEGG:D00920 xref: Patent:EP49118 xref: Patent:US4486425 is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:33575 ! carboxylic acid relationship: has_functional_parent CHEBI:3504 ! cefpodoxime relationship: has_functional_parent CHEBI:417636 ! 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium relationship: has_role CHEBI:36047 ! antibacterial drug 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 "C21H27N5O9S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LTINZAODLRIQIX-FBXRGJNPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "557.59700" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "557.12502" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C" xsd:string [Term] id: CHEBI:3508 name: ceftazidime namespace: chebi_ontology def: "A third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" RELATED [IUPAC] synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "CAZ" RELATED [KEGG_DRUG] synonym: "ceftazidima" RELATED INN [DrugBank] synonym: "ceftazidime" RELATED INN [KEGG_DRUG] synonym: "Ceftazidime anhydrous" RELATED [ChemIDplus] synonym: "ceftazidimum" RELATED INN [DrugBank] xref: Beilstein:5475149 {source="Beilstein"} xref: CAS:72558-82-8 {source="KEGG DRUG"} xref: CAS:72558-82-8 {source="KEGG COMPOUND"} xref: CAS:72558-82-8 {source="ChemIDplus"} xref: DrugBank:DB00438 xref: KEGG:C06889 xref: KEGG:D07654 xref: Patent:DE2921316 xref: Patent:US4258041 xref: PMID:11252323 {source="Europe PMC"} xref: PMID:11284241 {source="Europe PMC"} xref: PMID:11591698 {source="Europe PMC"} xref: PMID:11605815 {source="Europe PMC"} xref: PMID:11815759 {source="Europe PMC"} xref: PMID:12048030 {source="Europe PMC"} xref: PMID:12120880 {source="Europe PMC"} xref: PMID:12523657 {source="Europe PMC"} xref: PMID:12767750 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:14961139 {source="Europe PMC"} xref: PMID:15528892 {source="Europe PMC"} xref: PMID:15618675 {source="Europe PMC"} xref: PMID:15687217 {source="Europe PMC"} xref: PMID:15913752 {source="Europe PMC"} xref: PMID:16092041 {source="Europe PMC"} xref: PMID:16501927 {source="Europe PMC"} xref: PMID:16956383 {source="Europe PMC"} xref: PMID:18611568 {source="Europe PMC"} xref: PMID:18926104 {source="Europe PMC"} xref: PMID:19810175 {source="Europe PMC"} xref: PMID:1991925 {source="Europe PMC"} xref: PMID:2068466 {source="Europe PMC"} xref: PMID:24089577 {source="Europe PMC"} xref: PMID:2570956 {source="Europe PMC"} xref: PMID:28543395 {source="Europe PMC"} xref: Reaxys:5475149 {source="Reaxys"} xref: Wikipedia:Ceftazidime is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:36816 ! oxime O-ether relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50696 ! EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor relationship: is_conjugate_acid_of CHEBI:53676 ! ceftazidime(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H22N6O7S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ORFOPKXBNMVMKC-DWVKKRMSSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "546.57600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "546.09914" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O" 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: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:3515 name: cefuroxime namespace: chebi_ontology def: "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain." [] subset: 3_STAR synonym: "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cefuroxim" RELATED [ChemIDplus] synonym: "Cefuroxime" EXACT [KEGG_COMPOUND] synonym: "cefuroxime" RELATED INN [ChemIDplus] synonym: "cefuroximo" RELATED INN [ChemIDplus] synonym: "cefuroximum" RELATED INN [ChemIDplus] synonym: "Cephuroxime" RELATED [ChemIDplus] synonym: "Sharox" RELATED BRAND_NAME [ChemIDplus] synonym: "Zinacef Danmark" RELATED BRAND_NAME [ChemIDplus] xref: CAS:55268-75-2 {source="KEGG COMPOUND"} xref: CAS:55268-75-2 {source="ChemIDplus"} xref: Drug_Central:565 {source="DrugCentral"} xref: DrugBank:DB01112 xref: KEGG:C06894 xref: KEGG:D00262 xref: MetaCyc:CPD0-2069 xref: Patent:DE2439880 xref: Patent:DE2706413 xref: Patent:US3974153 xref: Patent:US4267320 xref: PMID:11168076 {source="Europe PMC"} xref: PMID:11322179 {source="Europe PMC"} xref: PMID:11581233 {source="Europe PMC"} xref: PMID:12141712 {source="Europe PMC"} xref: PMID:12235459 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:12898829 {source="Europe PMC"} xref: PMID:14658923 {source="Europe PMC"} xref: PMID:15052582 {source="Europe PMC"} xref: PMID:15828440 {source="Europe PMC"} xref: PMID:16341950 {source="Europe PMC"} xref: PMID:17111749 {source="Europe PMC"} xref: PMID:17113884 {source="Europe PMC"} xref: PMID:17261579 {source="Europe PMC"} xref: PMID:17366015 {source="Europe PMC"} xref: PMID:17676080 {source="Europe PMC"} xref: PMID:18208759 {source="Europe PMC"} xref: PMID:18611587 {source="Europe PMC"} xref: PMID:18795089 {source="Europe PMC"} xref: PMID:18931469 {source="Europe PMC"} xref: PMID:19069618 {source="Europe PMC"} xref: PMID:19142482 {source="Europe PMC"} xref: PMID:19411164 {source="Europe PMC"} xref: PMID:21425867 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:5783190 {source="Reaxys"} xref: Wikipedia:Cefuroxime is_a: CHEBI:24129 ! furans is_a: CHEBI:28084 ! 3-(carbamoyloxymethyl)cephalosporin is_a: CHEBI:36816 ! oxime O-ether property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H16N4O8S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JFPVXVDWJQMJEE-IZRZKJBUSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "424.38640" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "424.06888" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O" xsd:string [Term] id: CHEBI:35175 name: sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "sulfate salts" RELATED [ChEBI] synonym: "sulfates" RELATED [ChEBI] synonym: "sulphate salts" RELATED [ChEBI] synonym: "sulphates" RELATED [ChEBI] is_a: CHEBI:24866 ! salt is_a: CHEBI:26820 ! sulfates [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 [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: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:35213 name: cyclodepsipeptide namespace: chebi_ontology def: "A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring." [] subset: 3_STAR synonym: "Cyclodepsipeptid" RELATED [ChEBI] synonym: "cyclodepsipeptides" EXACT IUPAC_NAME [IUPAC] synonym: "Zyklodepsipeptid" RELATED [ChEBI] is_a: CHEBI:23643 ! depsipeptide is_a: CHEBI:25000 ! lactone [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: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:35243 name: serine zwitterion namespace: chebi_ontology def: "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine." [] subset: 3_STAR synonym: "2-ammonio-3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "serine zwitterion" EXACT [IUPAC] xref: Beilstein:3935647 {source="Beilstein"} xref: Gmelin:2060272 {source="Gmelin"} is_a: CHEBI:35238 ! amino acid zwitterion relationship: is_tautomer_of CHEBI:17822 ! serine property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H7NO3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MTCFGRXMJLQNBG-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "105.09262" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "105.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]C(CO)C([O-])=O" xsd:string [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: "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: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: "azanium ion derivative" RELATED [ChEBI] synonym: "azanium ion derivatives" RELATED [ChEBI] is_a: CHEBI:33702 ! polyatomic cation is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_parent_hydride CHEBI:28938 ! ammonium [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 [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:35285 name: iminium betaine namespace: chebi_ontology subset: 3_STAR synonym: "iminium 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: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: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 [Term] id: CHEBI:3534 name: cephalexin namespace: chebi_ontology def: "A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract." [] subset: 3_STAR synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid" RELATED [ChemIDplus] synonym: "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid" RELATED [ChemIDplus] synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cefalexin" RELATED [KEGG_COMPOUND] synonym: "cefalexina" RELATED INN [ChemIDplus] synonym: "cefalexine" RELATED INN [ChemIDplus] synonym: "cefalexinum" RELATED INN [ChemIDplus] synonym: "Celexin" RELATED [ChemIDplus] synonym: "Cepastar" RELATED [ChemIDplus] synonym: "Cepexin" RELATED [ChemIDplus] synonym: "Cephacillin" RELATED [ChemIDplus] synonym: "Ceporexin" RELATED [ChemIDplus] synonym: "CEX" RELATED [KEGG_DRUG] xref: Beilstein:965503 {source="Beilstein"} xref: CAS:15686-71-2 {source="KEGG COMPOUND"} xref: CAS:15686-71-2 {source="ChemIDplus"} xref: Drug_Central:571 {source="DrugCentral"} xref: DrugBank:DB00567 xref: HMDB:HMDB0014707 xref: KEGG:C06895 xref: KEGG:D00263 xref: LINCS:LSM-5957 xref: Patent:US3275626 xref: Patent:US3507861 xref: PMID:10930630 {source="Europe PMC"} xref: PMID:12569987 {source="Europe PMC"} xref: PMID:12833570 {source="Europe PMC"} xref: PMID:1384868 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:22559990 {source="Europe PMC"} xref: PMID:23061564 {source="Europe PMC"} xref: PMID:23457080 {source="Europe PMC"} xref: PMID:23545436 {source="Europe PMC"} xref: PMID:23688276 {source="Europe PMC"} xref: PMID:23811740 {source="Europe PMC"} xref: PMID:24268227 {source="Europe PMC"} xref: PMID:24548092 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: Reaxys:4238892 {source="Reaxys"} xref: VSDB:1791 xref: Wikipedia:Cefalexin is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:72588 ! semisynthetic derivative is_a: CHEBI:88225 ! beta-lactam antibiotic allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:59392 ! cephalexin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C16H17N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZAIPMKNFIOOWCQ-UEKVPHQBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "347.38900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "347.09398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" 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 [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 [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 [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." [] 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: 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 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 [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 [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: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: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: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: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: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: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: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 [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: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: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:35515 name: 5alpha-cholestane namespace: chebi_ontology alt_id: CHEBI:20650 def: "The 5alpha-stereoisomer of cholestane." [] subset: 3_STAR synonym: "(5alpha)-cholestane" RELATED [NIST_Chemistry_WebBook] synonym: "5alpha-cholestane" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-cholestane" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:2051806 {source="Beilstein"} xref: CAS:481-21-0 {source="NIST Chemistry WebBook"} xref: CAS:481-21-0 {source="ChemIDplus"} xref: HMDB:HMDB0041632 xref: Reaxys:2051806 {source="Reaxys"} 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-XWLABEFZSA-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: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: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: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: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: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: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: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 [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: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 [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: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: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: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: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: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: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 [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: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: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:35720 name: enrofloxacin namespace: chebi_ontology def: "A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets." [] subset: 3_STAR synonym: "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Baytril" RELATED [ChemIDplus] synonym: "Enrofloxacin" EXACT [ChemIDplus] xref: CAS:93106-60-6 {source="ChemIDplus"} xref: Drug_Central:1017 {source="DrugCentral"} xref: HMDB:HMDB0029861 xref: KEGG:D02473 xref: LINCS:LSM-3709 xref: Patent:KR20130080422 xref: Patent:RU2491922 xref: Patent:US4659603 xref: PMID:15967281 {source="Europe PMC"} xref: PMID:19376344 {source="Europe PMC"} xref: PMID:24380725 {source="Europe PMC"} xref: PMID:26963935 {source="Europe PMC"} xref: PMID:8828132 {source="Europe PMC"} xref: Reaxys:5307824 {source="Reaxys"} xref: VSDB:1762 xref: Wikipedia:Enrofloxacin is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:37143 ! organofluorine compound is_a: CHEBI:46845 ! N-alkylpiperazine is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:51454 ! cyclopropanes relationship: has_role CHEBI:33282 ! antibacterial 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 "C19H22FN3O3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SPFYMRJSYKOXGV-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "359.395" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "359.16452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC" 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: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: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:35785 name: sphingoid namespace: chebi_ontology def: "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds." [] subset: 3_STAR synonym: "Spd" RELATED [CBN] synonym: "sphingoid" EXACT [CBN] synonym: "sphingoid base" RELATED [CBN] synonym: "sphingoid bases" RELATED [LIPID_MAPS] synonym: "sphingoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMSP01 {source="LIPID MAPS"} is_a: CHEBI:26739 ! sphingolipid relationship: is_conjugate_base_of CHEBI:83876 ! cationic sphingoid [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:35816 name: leprostatic drug namespace: chebi_ontology def: "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions." [] subset: 3_STAR synonym: "leprostatic" RELATED [ChEBI] synonym: "leprostatic agent" RELATED [ChEBI] synonym: "leprostatic drugs" RELATED [ChEBI] is_a: CHEBI:64912 ! antimycobacterial 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: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: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:35862 name: bacitracin A namespace: chebi_ontology def: "A homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin." [] subset: 3_STAR synonym: "Bacitracin A2a" RELATED [ChemIDplus] synonym: "Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-" RELATED [ChemIDplus] synonym: "N-({(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide" EXACT IUPAC_NAME [IUPAC] xref: CAS:22601-59-8 {source="ChemIDplus"} xref: CAS:22601-59-8 {source="KEGG COMPOUND"} xref: KEGG:C15482 xref: Reaxys:8969478 {source="Reaxys"} is_a: CHEBI:15841 ! polypeptide is_a: CHEBI:24613 ! homodetic cyclic peptide 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 "C66H103N17O16S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CLKOFPXJLQSYAH-ABRJDSQDSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1422.69300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1421.74894" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC" xsd:string [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: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 [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: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:35915 name: sterol ester namespace: chebi_ontology alt_id: CHEBI:13220 alt_id: CHEBI:15115 alt_id: CHEBI:26770 alt_id: CHEBI:26772 alt_id: CHEBI:9268 alt_id: CHEBI:9269 def: "A steroid ester obtained by formal condensation of the carboxy group of any carboxylic acid with the 3-hydroxy group of a sterol." [] subset: 3_STAR synonym: "3-hydroxysteroid ester" RELATED [ChEBI] synonym: "3-hydroxysteroid esters" RELATED [ChEBI] synonym: "a sterol ester" RELATED [UniProt] synonym: "Sterol ester" EXACT [KEGG_COMPOUND] synonym: "Steryl ester" RELATED [KEGG_COMPOUND] xref: KEGG:C01958 is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:47880 ! steroid ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H30O2R2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "302.452" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "302.22458" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)OC(*)=O)C" xsd:string [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: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: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:35992 name: penams namespace: chebi_ontology def: "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified." [] subset: 3_STAR synonym: "penams" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic is_a: CHEBI:38106 ! organosulfur heterocyclic compound [Term] id: CHEBI:36027 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 [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: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: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: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 [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:23114 ! chloride salt is_a: CHEBI:24839 ! inorganic salt [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 [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 [Term] id: CHEBI:36244 name: dicarboxylic acid monoester namespace: chebi_ontology def: "A monoester of a dicarboxylic acid." [] subset: 3_STAR synonym: "dicarboxylic acid monoesters" RELATED [ChEBI] is_a: CHEBI:131927 ! dicarboxylic acids and O-substituted derivatives is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:131605 ! dicarboxylic acid monoester(1-) [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: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: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 [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 [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 [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 [Term] id: CHEBI:36360 name: phosphorus oxoacids and derivatives namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:26082 ! phosphorus molecular entity [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:36386 name: dichloroacetic acid namespace: chebi_ontology alt_id: CHEBI:23695 alt_id: CHEBI:4502 alt_id: CHEBI:49918 def: "An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis." [] subset: 3_STAR synonym: "2,2-dichloroacetic acid" RELATED [ChemIDplus] synonym: "bichloracetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "dichloracetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Dichloressigsaeure" RELATED [ChEBI] synonym: "DICHLORO-ACETIC ACID" RELATED [PDBeChem] synonym: "Dichloroacetate" RELATED [KEGG_COMPOUND] synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1098596 {source="ChemIDplus"} xref: CAS:79-43-6 {source="NIST Chemistry WebBook"} xref: CAS:79-43-6 {source="ChemIDplus"} xref: CAS:79-43-6 {source="KEGG COMPOUND"} xref: Drug_Central:862 {source="DrugCentral"} xref: DrugBank:DB08809 xref: Gmelin:2477 {source="Gmelin"} xref: KEGG:C11149 xref: LINCS:LSM-5314 xref: MetaCyc:CPD-9674 xref: PDBeChem:TF4 xref: PMID:24112699 {source="Europe PMC"} xref: Reaxys:1098596 {source="Reaxys"} xref: Wikipedia:Dichloroacetic_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:74783 ! astringent relationship: has_role CHEBI:76507 ! marine metabolite relationship: is_conjugate_acid_of CHEBI:28240 ! dichloroacetate property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H2Cl2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JXTHNDFMNIQAHM-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "128.94148" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "127.94318" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC(=O)C(Cl)Cl" xsd:string [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: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 [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 [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:36628 name: 1,8-naphthyridine namespace: chebi_ontology def: "A naphthyridine in which the nitrogens are situated at positions 1 and 8." [] subset: 3_STAR synonym: "1,8-diazanaphthalene" RELATED [NIST_Chemistry_WebBook] synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC] synonym: "1,8-pyridopyridine" RELATED [NIST_Chemistry_WebBook] synonym: "napy" RELATED [IUPAC] xref: Beilstein:109347 {source="Beilstein"} xref: CAS:254-60-4 {source="NIST Chemistry WebBook"} xref: CAS:254-60-4 {source="ChemIDplus"} xref: Gmelin:27124 {source="Gmelin"} xref: Reaxys:109347 {source="Reaxys"} 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/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FLBAYUMRQUHISI-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "130.14660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "130.05310" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "c1cnc2ncccc2c1" xsd:string [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: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:23117 ! chlorine molecular entity 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 [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 [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: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: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: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: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: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 [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 [Term] id: CHEBI:36835 name: 3alpha-hydroxy steroid namespace: chebi_ontology alt_id: CHEBI:71194 def: "A 3-hydroxy steroid in which the 3-hydroxy substituent is in the alpha-position." [] subset: 3_STAR synonym: "3alpha-hydroxy steroids" RELATED [ChEBI] synonym: "3alpha-hydroxysteroid" RELATED [ChEBI] synonym: "3alpha-hydroxysteroids" RELATED [ChEBI] synonym: "a 3alpha-hydroxysteroid" RELATED [UniProt] xref: MetaCyc:3-alpha-Hydroxysteroids xref: PMID:11514561 {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: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: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: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: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 [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 [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 {source="Europe PMC"} is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:36962 ! organochalcogen compound [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:36988 name: 5'-deoxyribonucleoside namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:23636 ! deoxyribonucleoside [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: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: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:37175 name: organic hydride namespace: chebi_ontology subset: 3_STAR synonym: "organic hydrides" RELATED [ChEBI] is_a: CHEBI:33692 ! hydrides [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 [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: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: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: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:37416 name: EC 2.7.7.6 (RNA polymerase) inhibitor namespace: chebi_ontology def: "An EC 2.7.7.* (nucleotidyltransferase) inhibitor that interferes with the action of RNA polymerase (EC 2.7.7.6)." [] subset: 3_STAR synonym: "C ribonucleic acid formation factors inhibitor" RELATED [ChEBI] synonym: "C ribonucleic acid formation factors inhibitors" RELATED [ChEBI] synonym: "C RNA formation factors inhibitor" RELATED [ChEBI] synonym: "C RNA formation factors inhibitors" RELATED [ChEBI] synonym: "deoxyribonucleic acid-dependent ribonucleic acid polymerase inhibitor" RELATED [ChEBI] synonym: "deoxyribonucleic acid-dependent ribonucleic acid polymerase inhibitors" RELATED [ChEBI] synonym: "directed RNA polymerase inhibitor" RELATED [ChEBI] synonym: "DNA-dependent ribonucleate nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "DNA-dependent ribonucleate nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "DNA-dependent RNA nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "DNA-dependent RNA nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "DNA-dependent RNA polymerase inhibitor" RELATED [ChEBI] synonym: "DNA-dependent RNA polymerase inhibitors" RELATED [ChEBI] synonym: "DNA-directed nucleoside-triphosphate:RNA nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "DNA-directed nucleoside-triphosphate:RNA nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "DNA-directed RNA polymerase inhibitor" RELATED [ChEBI] synonym: "DNA-directed RNA polymerase inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.6 (RNA polymerase) inhibitors" RELATED [ChEBI] synonym: "EC 2.7.7.6 inhibitor" RELATED [ChEBI] synonym: "EC 2.7.7.6 inhibitors" RELATED [ChEBI] synonym: "nucleoside-triphosphate:RNA nucleotidyltransferase (DNA-directed) inhibitor" RELATED [ChEBI] synonym: "nucleoside-triphosphate:RNA nucleotidyltransferase (DNA-directed) inhibitors" RELATED [ChEBI] synonym: "ribonucleate nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "ribonucleate nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "ribonucleate polymerase inhibitor" RELATED [ChEBI] synonym: "ribonucleate polymerase inhibitors" RELATED [ChEBI] synonym: "ribonucleic acid nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "ribonucleic acid nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "ribonucleic acid polymerase inhibitor" RELATED [ChEBI] synonym: "ribonucleic acid polymerase inhibitors" RELATED [ChEBI] synonym: "ribonucleic acid transcriptase inhibitor" RELATED [ChEBI] synonym: "ribonucleic acid transcriptase inhibitors" RELATED [ChEBI] synonym: "ribonucleic polymerase inhibitor" RELATED [ChEBI] synonym: "ribonucleic polymerase inhibitors" RELATED [ChEBI] synonym: "ribonucleic transcriptase inhibitor" RELATED [ChEBI] synonym: "ribonucleic transcriptase inhibitors" RELATED [ChEBI] synonym: "RNA nucleotidyltransferase (DNA-directed) inhibitor" RELATED [ChEBI] synonym: "RNA nucleotidyltransferase (DNA-directed) inhibitors" RELATED [ChEBI] synonym: "RNA nucleotidyltransferase inhibitor" RELATED [ChEBI] synonym: "RNA nucleotidyltransferase inhibitors" RELATED [ChEBI] synonym: "RNA polymerase (EC 2.7.7.6) inhibitor" RELATED [ChEBI] synonym: "RNA polymerase (EC 2.7.7.6) inhibitors" RELATED [ChEBI] synonym: "RNA polymerase I inhibitor" RELATED [ChEBI] synonym: "RNA polymerase I inhibitors" RELATED [ChEBI] synonym: "RNA polymerase II inhibitor" RELATED [ChEBI] synonym: "RNA polymerase II inhibitors" RELATED [ChEBI] synonym: "RNA polymerase III inhibitor" RELATED [ChEBI] synonym: "RNA polymerase III inhibitors" RELATED [ChEBI] synonym: "RNA polymerase inhibitor" RELATED [ChEBI] synonym: "RNA polymerase inhibitors" RELATED [ChEBI] synonym: "RNA transcriptase inhibitor" RELATED [ChEBI] synonym: "RNA transcriptase inhibitors" RELATED [ChEBI] synonym: "transcriptase inhibitor" RELATED [ChEBI] synonym: "transcriptase inhibitors" RELATED [ChEBI] xref: Wikipedia:RNA_polymerase is_a: CHEBI:76815 ! EC 2.7.7.* (nucleotidyltransferase) inhibitor [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:3749 name: clofazimine namespace: chebi_ontology alt_id: CHEBI:355347 def: "3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients." [] subset: 3_STAR synonym: "(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine" RELATED [ChEMBL] synonym: "3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine" RELATED [ChemIDplus] synonym: "3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin" RELATED [ChemIDplus] synonym: "clofazimina" RELATED INN [ChemIDplus] synonym: "clofazimine" RELATED INN [ChemIDplus] synonym: "clofaziminum" RELATED INN [ChemIDplus] synonym: "N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine" RELATED [ChEMBL] synonym: "N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8168151 {source="Beilstein"} xref: CAS:2030-63-9 {source="ChemIDplus"} xref: CAS:2030-63-9 {source="KEGG COMPOUND"} xref: DrugBank:DB00845 xref: KEGG:C06915 xref: KEGG:D00278 xref: LINCS:LSM-5669 xref: Patent:US2948726 xref: PMID:17210775 {source="ChEMBL"} xref: PMID:3279207 {source="ChEMBL"} is_a: CHEBI:39201 ! phenazines is_a: CHEBI:83403 ! monochlorobenzenes relationship: has_role CHEBI:35475 ! non-steroidal anti-inflammatory drug relationship: has_role CHEBI:35816 ! leprostatic drug 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 "C27H22Cl2N4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WDQPAMHFFCXSNU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "473.39600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "472.12215" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1" 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: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: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 [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 [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 [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:37630 name: alpha-L-glucose namespace: chebi_ontology def: "A L-glucopyranose with an alpha-configuration at the anomeric position." [] subset: 3_STAR synonym: "alpha-L-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "WURCS=2.0/1,1,0/[a1211h-1a_1-5]/1/" RELATED [GlyTouCan] xref: Beilstein:1907372 {source="Beilstein"} xref: GlyGen:G15768VA xref: GlyTouCan:G15768VA xref: Reaxys:1907372 {source="Reaxys"} is_a: CHEBI:37627 ! L-glucopyranose relationship: is_enantiomer_of CHEBI:17925 ! alpha-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-MDMQIMBFSA-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: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: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: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: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:37806 name: penicillanic acid namespace: chebi_ontology def: "A penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration." [] subset: 3_STAR synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "penicillanic acid" EXACT [ChemIDplus] xref: Beilstein:4677775 {source="Beilstein"} xref: CAS:87-53-6 {source="ChemIDplus"} xref: Reaxys:4677775 {source="Reaxys"} is_a: CHEBI:25865 ! penicillanic acids 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/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "RBKMMJSQKNKNEV-RITPCOANSA-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 "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2" 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 [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:37852 name: organoammonium sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "organoammonium sulfates" RELATED [ChEBI] is_a: CHEBI:46850 ! organoammonium salt is_a: CHEBI:51337 ! organic sulfate salt [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:37943 name: colistin namespace: chebi_ontology alt_id: CHEBI:34651 alt_id: CHEBI:472593 alt_id: CHEBI:560465 alt_id: CHEBI:566816 alt_id: CHEBI:596826 alt_id: CHEBI:597111 alt_id: CHEBI:600596 alt_id: CHEBI:659853 def: "A multi-component mixture comprising mostly of colistin A (R = Me) and B (R = H), with small amounts of colistin C and other polymyxins, produced by certain strains of Bacillus polymyxa var. colistinus. An antibiotic, it is used as its sulfate salt (for oral or topical use) or as the sodium salt of the N-methylsulfonic acid derivative (the injectable form) in the treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa." [] subset: 3_STAR synonym: "Colistin" EXACT [ChEMBL] synonym: "colistina" RELATED INN [ChemIDplus] synonym: "colistine" RELATED INN [ChemIDplus] synonym: "colistinum" RELATED INN [ChemIDplus] synonym: "polymyxin E" RELATED [ChemIDplus] xref: CAS:1066-17-7 {source="ChemIDplus"} xref: CAS:1264-72-8 {source="ChemIDplus"} xref: CAS:1264-72-8 {source="KEGG COMPOUND"} xref: DrugBank:DB00803 xref: KEGG:C13768 xref: KEGG:D02138 xref: PMID:15825037 {source="Europe PMC"} xref: PMID:16931410 {source="Europe PMC"} xref: PMID:17145797 {source="ChEMBL"} xref: PMID:17562800 {source="ChEMBL"} xref: PMID:17576842 {source="ChEMBL"} xref: PMID:17606684 {source="ChEMBL"} xref: PMID:17620384 {source="ChEMBL"} xref: PMID:17646423 {source="ChEMBL"} xref: PMID:17846127 {source="ChEMBL"} xref: PMID:17876007 {source="ChEMBL"} xref: PMID:18625681 {source="Europe PMC"} xref: PMID:25322351 {source="Europe PMC"} xref: PMID:26252512 {source="Europe PMC"} xref: PMID:26415906 {source="Europe PMC"} xref: PMID:26488563 {source="Europe PMC"} xref: PMID:26730548 {source="Europe PMC"} xref: PMID:27160031 {source="Europe PMC"} xref: PMID:27411324 {source="Europe PMC"} xref: PMID:27480806 {source="Europe PMC"} xref: PMID:27524102 {source="Europe PMC"} xref: PMID:27552304 {source="Europe PMC"} xref: PMID:27684296 {source="Europe PMC"} xref: PMID:27743779 {source="Europe PMC"} xref: PMID:27790432 {source="Europe PMC"} xref: PMID:27793510 {source="Europe PMC"} xref: PMID:27891118 {source="Europe PMC"} xref: PMID:27917926 {source="Europe PMC"} xref: PMID:28018876 {source="Europe PMC"} xref: PMID:28029008 {source="Europe PMC"} xref: PMID:28215823 {source="Europe PMC"} xref: PMID:28257552 {source="Europe PMC"} xref: PMID:28267594 {source="Europe PMC"} xref: PMID:28267779 {source="Europe PMC"} xref: PMID:28300674 {source="Europe PMC"} xref: PMID:28315729 {source="Europe PMC"} xref: PMID:28321410 {source="Europe PMC"} is_a: CHEBI:25903 ! peptide antibiotic is_a: CHEBI:59062 ! polymyxin relationship: has_part CHEBI:59064 ! colistin A relationship: has_part CHEBI:59673 ! colistin B 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 "C52H97N16O13R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1154.428" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1153.74210" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCN)=O)CCN)=O)CC(C)C)=O)CC(C)C)=O)CCN)=O)=O)CCN)=O)[C@@H](C)O)=O)CCN)=O)CCC[C@@H](C*)C" xsd:string [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: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:38012 name: aminoglycoside sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycoside sulfate salts" RELATED [ChEBI] is_a: CHEBI:37852 ! organoammonium sulfate salt [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: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: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: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 [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 [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 [Term] id: CHEBI:38119 name: brassinin namespace: chebi_ontology subset: 3_STAR synonym: "Brassinine" RELATED [ChemIDplus] synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC] synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" RELATED [IUPAC] xref: Beilstein:3611293 {source="Beilstein"} xref: CAS:105748-59-2 {source="ChemIDplus"} is_a: CHEBI:24797 ! indole phytoalexin is_a: CHEBI:38129 ! dithiocarbamic ester property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C11H12N2S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QYKQWFZDEDFELK-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "236.35846" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "236.04419" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CSC(=S)NCc1c[nH]c2ccccc12" xsd:string [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: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: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: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 [Term] id: CHEBI:38179 name: monocyclic heteroarene namespace: chebi_ontology subset: 3_STAR synonym: "monocyclic heteroarenes" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene [Term] id: CHEBI:38180 name: polycyclic heteroarene namespace: chebi_ontology subset: 3_STAR synonym: "polycyclic heteroarenes" RELATED [ChEBI] is_a: CHEBI:33833 ! heteroarene [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:38186 name: isonicotinate namespace: chebi_ontology def: "A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid." [] subset: 3_STAR synonym: "4-picolinate" RELATED [MetaCyc] synonym: "4-pyridinecarboxylate" RELATED [MetaCyc] synonym: "gamma-picolinate" RELATED [MetaCyc] synonym: "pyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC] xref: MetaCyc:CPD-13335 is_a: CHEBI:38181 ! pyridinemonocarboxylate relationship: is_conjugate_base_of CHEBI:6032 ! isonicotinic 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)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "TWBYWOBDOCUKOW-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "122.104" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.02475" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(=O)(C=1C=CN=CC1)[O-]" 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 [Term] id: CHEBI:38216 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) namespace: chebi_ontology subset: 3_STAR synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1838279 {source="Beilstein"} xref: Gmelin:340935 {source="Gmelin"} is_a: CHEBI:25471 ! naphthalenemonosulfonate relationship: is_conjugate_base_of CHEBI:38217 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C32H22N6O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HFHIDKQMGIGARX-UHFFFAOYSA-L" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "650.68592" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "650.10532" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O" xsd:string [Term] id: CHEBI:38217 name: 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid) namespace: chebi_ontology alt_id: CHEBI:291121 subset: 3_STAR synonym: "3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)" EXACT IUPAC_NAME [IUPAC] synonym: "congo red" RELATED [ChEMBL] xref: Beilstein:741249 {source="Beilstein"} xref: Gmelin:287844 {source="Gmelin"} is_a: CHEBI:36336 ! naphthalenesulfonic acid relationship: is_conjugate_acid_of CHEBI:38216 ! 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C32H24N6O6S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HFHIDKQMGIGARX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "652.70180" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "652.11987" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O" xsd:string [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: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: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 [Term] id: CHEBI:38261 name: imidazolidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38304 ! diazolidine [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: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 [Term] id: CHEBI:38314 name: pyrazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38313 ! diazines [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: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 [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 [Term] id: CHEBI:38443 name: 1-benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "1-benzopyrans" RELATED [ChEBI] is_a: CHEBI:22727 ! benzopyran [Term] id: CHEBI:38445 name: chromenone namespace: chebi_ontology subset: 3_STAR synonym: "chromenones" RELATED [ChEBI] is_a: CHEBI:23232 ! chromenes [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: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: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: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: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: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: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: CHEBI:24868 ! organic salt is_a: CHEBI:26714 ! sodium salt [Term] id: CHEBI:38702 name: inorganic sodium salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sodium salts" RELATED [ChEBI] is_a: CHEBI:24839 ! inorganic salt is_a: CHEBI:26714 ! sodium salt [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: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: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: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: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: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: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: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:39201 name: phenazines namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound based on a phenazine skeleton and derivatives." [] subset: 3_STAR is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38101 ! organonitrogen 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:39230 name: emamectin namespace: chebi_ontology def: "A mixture of emamectin B1a (major component) and emamectin B1b (minor component)." [] subset: 3_STAR synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" RELATED [ChemIDplus] synonym: "4''-epi-methylamino-4''-deoxyavermectin B1" RELATED [ChemIDplus] synonym: "emamectin" EXACT [ChemIDplus] xref: CAS:119791-41-2 {source="ChemIDplus"} xref: CAS:137335-79-6 {source="ChemIDplus"} is_a: CHEBI:39213 ! avermectin insecticide relationship: has_part CHEBI:39231 ! emamectin B1a relationship: has_part CHEBI:39232 ! emamectin B1b [Term] id: CHEBI:39231 name: emamectin 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-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8671728 {source="Beilstein"} is_a: CHEBI:50346 ! emamectins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C49H75NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CXEGAUYXQAKHKJ-NSBHKLITSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "886.11874" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "885.52384" 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](NC)[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@@H](C)CC)[C@@H](C)C=C1)[C@]34O" xsd:string [Term] id: CHEBI:39232 name: emamectin 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-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-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-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside" RELATED [IUPAC] is_a: CHEBI:50346 ! emamectins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C48H73NO13" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,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 "DXIOOXFZLKCVHK-UTAOKEBVSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "872.09216" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "871.50819" 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](NC)[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:39270 name: naphthofuran namespace: chebi_ontology subset: 3_STAR synonym: "naphthofurans" RELATED [ChEBI] is_a: CHEBI:26979 ! organic heterotricyclic compound is_a: CHEBI:38104 ! oxacycle [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: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: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: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: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:39446 name: pyrimidine ribonucleosides namespace: chebi_ontology alt_id: CHEBI:13784 alt_id: CHEBI:26445 alt_id: CHEBI:7263 subset: 3_STAR is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26440 ! pyrimidine nucleoside [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 [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: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: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 [Term] id: CHEBI:40009 name: D-cycloserine namespace: chebi_ontology alt_id: CHEBI:4030 def: "A 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis)." [] subset: 3_STAR synonym: "(+)-4-amino-3-isoxazolidinone" RELATED [ChemIDplus] synonym: "(+)-cycloserine" RELATED [ChEBI] synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" RELATED [PDBeChem] synonym: "alpha-Cycloserine" RELATED [NIST_Chemistry_WebBook] synonym: "cicloserina" RELATED INN [ChemIDplus] synonym: "cyclo-D-serine" RELATED [ChemIDplus] synonym: "cycloserine" RELATED INN [ChemIDplus] synonym: "cycloserine" RELATED INN [WHO_MedNet] synonym: "cycloserinum" RELATED INN [ChemIDplus] synonym: "D-(+)-cycloserine" RELATED [ChEBI] synonym: "D-4-amino-3-isoxazolidinone" RELATED [ChemIDplus] synonym: "D-4-amino-3-isoxazolidone" RELATED [ChemIDplus] synonym: "D-Cycloserine" EXACT [KEGG_COMPOUND] synonym: "D-Cycloserine" EXACT [ChemIDplus] synonym: "DCS" RELATED [ChemIDplus] synonym: "orientomycin" RELATED [ChemIDplus] synonym: "PA 94" RELATED [ChemIDplus] synonym: "PA-94" RELATED [ChemIDplus] synonym: "Ro-1-9213" RELATED [ChemIDplus] synonym: "Seromycin" RELATED BRAND_NAME [ChemIDplus] xref: Beilstein:80798 {source="Beilstein"} xref: CAS:68-41-7 {source="NIST Chemistry WebBook"} xref: CAS:68-41-7 {source="ChemIDplus"} xref: Drug_Central:759 {source="DrugCentral"} xref: DrugBank:DB00260 xref: HMDB:HMDB0014405 xref: KEGG:D00877 xref: LINCS:LSM-5932 xref: LIPID_MAPS_instance:LMPK14000007 {source="LIPID MAPS"} xref: MetaCyc:CPD-2482 xref: Patent:US2772280 xref: Patent:US2840565 xref: PDBeChem:4AX xref: PMID:12076471 {source="Europe PMC"} xref: PMID:17707326 {source="Europe PMC"} xref: PMID:18316423 {source="Europe PMC"} xref: PMID:18486041 {source="Europe PMC"} xref: PMID:18930757 {source="Europe PMC"} xref: PMID:22234379 {source="Europe PMC"} xref: PMID:22368237 {source="Europe PMC"} xref: PMID:22632472 {source="Europe PMC"} xref: PMID:22892161 {source="Europe PMC"} xref: PMID:23174090 {source="Europe PMC"} xref: PMID:23416058 {source="Europe PMC"} xref: PMID:23438729 {source="Europe PMC"} xref: PMID:23523746 {source="Europe PMC"} xref: PMID:23542909 {source="Europe PMC"} xref: PMID:23656850 {source="Europe PMC"} xref: PMID:23685206 {source="Europe PMC"} xref: PMID:4555420 {source="Europe PMC"} xref: PMID:5006234 {source="Europe PMC"} xref: Reaxys:80798 {source="Reaxys"} xref: Wikipedia:Cycloserine is_a: CHEBI:23503 ! 4-amino-1,2-oxazolidin-3-one is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:25807 ! organooxygen heterocyclic antibiotic relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:33231 ! antitubercular agent relationship: has_role CHEBI:35221 ! antimetabolite relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: is_conjugate_base_of CHEBI:75929 ! D-cycloserine(1+) relationship: is_enantiomer_of CHEBI:75592 ! L-cycloserine relationship: is_tautomer_of CHEBI:74159 ! D-cycloserine zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C3H6N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DYDCUQKUCUHJBH-UWTATZPHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "102.09190" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.04293" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]1(N)CONC1=O" xsd:string [Term] id: CHEBI:4031 name: cyclosporin A namespace: chebi_ontology alt_id: CHEBI:63586 alt_id: CHEBI:91802 def: "A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle." [] subset: 3_STAR synonym: "(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)" RELATED [ChEBI] synonym: "1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]" RELATED [JCBN] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" EXACT IUPAC_NAME [IUPAC] synonym: "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone" RELATED [ChEBI] synonym: "Antibiotic S 7481F1" RELATED [ChemIDplus] synonym: "Ciclosporin" RELATED [KEGG_COMPOUND] synonym: "ciclosporin" RELATED INN [KEGG_DRUG] synonym: "ciclosporina" RELATED INN [ChemIDplus] synonym: "ciclosporine" RELATED INN [ChemIDplus] synonym: "ciclosporinum" RELATED INN [ChemIDplus] synonym: "Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)" RELATED [ChemIDplus] synonym: "Cyclosporin A" EXACT [KEGG_COMPOUND] synonym: "cyclosporin A" EXACT [UniProt] synonym: "Cyclosporine" RELATED [ChemIDplus] synonym: "Cyclosporine" RELATED [KEGG_COMPOUND] synonym: "Gengraf" RELATED BRAND_NAME [DrugBank] synonym: "Neoral" RELATED BRAND_NAME [DrugBank] synonym: "Sandimmune" RELATED BRAND_NAME [DrugBank] xref: Beilstein:3647785 {source="Beilstein"} xref: CAS:59865-13-3 {source="ChemIDplus"} xref: CAS:59865-13-3 {source="KEGG COMPOUND"} xref: Chemspider:4447449 xref: Drug_Central:760 {source="DrugCentral"} xref: DrugBank:DB00091 xref: HMDB:HMDB0250682 xref: KEGG:C05086 xref: KEGG:D00184 xref: KNApSAcK:C00001517 xref: LINCS:LSM-1703 xref: LIPID_MAPS_instance:LMPK14000003 {source="LIPID MAPS"} xref: MetaCyc:CPD-20532 xref: Patent:US4117118 xref: PMID:11058832 {source="Europe PMC"} xref: PMID:11069928 {source="Europe PMC"} xref: PMID:11079273 {source="Europe PMC"} xref: PMID:11080188 {source="Europe PMC"} xref: PMID:11238591 {source="Europe PMC"} xref: PMID:11256490 {source="Europe PMC"} xref: PMID:11278005 {source="Europe PMC"} xref: PMID:11315347 {source="Europe PMC"} xref: PMID:11370709 {source="Europe PMC"} xref: PMID:11406057 {source="Europe PMC"} xref: PMID:11426833 {source="Europe PMC"} xref: PMID:11442023 {source="Europe PMC"} xref: PMID:11481617 {source="Europe PMC"} xref: PMID:11493684 {source="Europe PMC"} xref: PMID:11529914 {source="Europe PMC"} xref: PMID:11557554 {source="Europe PMC"} xref: PMID:11564166 {source="Europe PMC"} xref: PMID:11676831 {source="Europe PMC"} xref: PMID:11870366 {source="Europe PMC"} xref: PMID:12021257 {source="Europe PMC"} xref: PMID:12050171 {source="Europe PMC"} xref: PMID:12603598 {source="Europe PMC"} xref: PMID:12761440 {source="Europe PMC"} xref: PMID:12929192 {source="Europe PMC"} xref: PMID:12950728 {source="Europe PMC"} xref: PMID:14521916 {source="Europe PMC"} xref: PMID:14621732 {source="Europe PMC"} xref: PMID:14638917 {source="Europe PMC"} xref: PMID:14672695 {source="Europe PMC"} xref: PMID:14682659 {source="Europe PMC"} xref: PMID:14743390 {source="Europe PMC"} xref: PMID:15030555 {source="Europe PMC"} xref: PMID:15175101 {source="Europe PMC"} xref: PMID:15210365 {source="Europe PMC"} xref: PMID:15306697 {source="Europe PMC"} xref: PMID:15383526 {source="Europe PMC"} xref: PMID:15541012 {source="Europe PMC"} xref: PMID:15613074 {source="Europe PMC"} xref: PMID:15626898 {source="Europe PMC"} xref: PMID:15657176 {source="Europe PMC"} xref: PMID:1566062 {source="Europe PMC"} xref: PMID:15711594 {source="Europe PMC"} xref: PMID:15811524 {source="Europe PMC"} xref: PMID:15962181 {source="Europe PMC"} xref: PMID:16372476 {source="Europe PMC"} xref: PMID:16404634 {source="Europe PMC"} xref: PMID:16724420 {source="Europe PMC"} xref: PMID:16801218 {source="Europe PMC"} xref: PMID:16898534 {source="Europe PMC"} xref: PMID:17032751 {source="Europe PMC"} xref: PMID:17083576 {source="Europe PMC"} xref: PMID:17117422 {source="Europe PMC"} xref: PMID:17192032 {source="Europe PMC"} xref: PMID:17220244 {source="Europe PMC"} xref: PMID:17229932 {source="Europe PMC"} xref: PMID:17265451 {source="Europe PMC"} xref: PMID:17446460 {source="Europe PMC"} xref: PMID:17603747 {source="Europe PMC"} xref: PMID:18076075 {source="Europe PMC"} xref: PMID:18171316 {source="Europe PMC"} xref: PMID:18191430 {source="Europe PMC"} xref: PMID:18217899 {source="Europe PMC"} xref: PMID:18259730 {source="Europe PMC"} xref: PMID:18299432 {source="Europe PMC"} xref: PMID:18359899 {source="Europe PMC"} xref: PMID:18583716 {source="Europe PMC"} xref: PMID:18597363 {source="Europe PMC"} xref: PMID:18790203 {source="Europe PMC"} xref: PMID:18818682 {source="Europe PMC"} xref: PMID:18931077 {source="Europe PMC"} xref: PMID:18975184 {source="Europe PMC"} xref: PMID:19282398 {source="Europe PMC"} xref: PMID:19589783 {source="Europe PMC"} xref: PMID:21752960 {source="Europe PMC"} xref: PMID:23620378 {source="Europe PMC"} xref: PMID:24134630 {source="Europe PMC"} xref: PMID:31144214 {source="Europe PMC"} xref: PMID:34561200 {source="Europe PMC"} xref: PMID:34561814 {source="Europe PMC"} xref: Reaxys:3647785 {source="Reaxys"} xref: VSDB:1765 xref: Wikipedia:Ciclosporin is_a: CHEBI:24613 ! homodetic cyclic peptide relationship: has_role CHEBI:149553 ! anticoronaviral agent relationship: has_role CHEBI:176497 ! geroprotector relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:35705 ! immunosuppressive agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:35842 ! antirheumatic drug relationship: has_role CHEBI:37153 ! EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50177 ! dermatologic drug 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 "C62H111N11O12" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "PMATZTZNYRCHOR-CGLBZJNRSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1202.61120" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1201.84137" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C" xsd:string [Term] id: CHEBI:404903 name: ertapenem namespace: chebi_ontology alt_id: CHEBI:471574 def: "Meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract." [] subset: 3_STAR synonym: "(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid" RELATED [ChEBI] synonym: "(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "ERTAPENEM" EXACT [ChEMBL] synonym: "ertapenem" RELATED INN [KEGG_DRUG] xref: Beilstein:9025520 {source="Beilstein"} xref: CAS:153832-46-3 {source="KEGG DRUG"} xref: CAS:153832-46-3 {source="ChemIDplus"} xref: Drug_Central:1046 {source="DrugCentral"} xref: DrugBank:DB00303 xref: KEGG:D07908 xref: Patent:US5478820 xref: Patent:WO9315078 xref: Wikipedia:Ertapenem is_a: CHEBI:46634 ! carbapenemcarboxylic acid is_a: CHEBI:46770 ! pyrrolidinecarboxamide relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:60071 ! ertapenem(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C22H25N3O7S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JUZNIMUFDBIJCM-ANEDZVCMSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "475.51500" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "475.14132" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)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:41032 name: 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:25697 ! organic cation relationship: is_conjugate_acid_of CHEBI:81783 ! tricyclazole [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: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:417636 name: 4-\{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:33575 ! carboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug [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 [Term] id: CHEBI:41948 name: eflornithine namespace: chebi_ontology alt_id: CHEBI:41946 alt_id: CHEBI:4761 def: "A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2." [] subset: 3_STAR synonym: "2,5-diamino-2-(difluoromethyl)pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-(Difluoromethyl)-DL-ornithine" RELATED [DrugCentral] synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" RELATED [PDBeChem] synonym: "alpha-difluoromethylornithine" RELATED [ChemIDplus] synonym: "DFMO" RELATED [ChemIDplus] synonym: "DL-Ornithine, 2-(difluoromethyl)-" RELATED [KEGG_COMPOUND] synonym: "Eflornithine" EXACT [KEGG_COMPOUND] xref: Beilstein:2250529 {source="ChemIDplus"} xref: CAS:67037-37-0 {source="ChemIDplus"} xref: CAS:67037-37-0 {source="KEGG COMPOUND"} xref: CAS:70052-12-9 {source="ChemIDplus"} xref: Drug_Central:990 {source="DrugCentral"} xref: DrugBank:DB03856 xref: KEGG:C07997 xref: KEGG:D07883 xref: PDBeChem:DMO xref: PMID:16541214 {source="Europe PMC"} xref: PMID:23771434 {source="Europe PMC"} xref: PMID:24144414 {source="Europe PMC"} xref: Reaxys:2250529 {source="Reaxys"} xref: Wikipedia:Eflornithine is_a: CHEBI:24068 ! fluoroamino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:18257 ! ornithine relationship: has_role CHEBI:36335 ! trypanocidal drug property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12F2N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VLCYCQAOQCDTCN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "182.16850" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "182.08668" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NCCCC(N)(C(F)F)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: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: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: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:43968 name: meropenem namespace: chebi_ontology def: "A carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively." [] subset: 3_STAR synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Antibiotic SM 7338" RELATED [DrugBank] synonym: "MEPM" RELATED [ChEBI] synonym: "Meropenem" EXACT [ChemIDplus] synonym: "meropenem" RELATED INN [ChEBI] synonym: "meropenem anhydrous" RELATED [ChemIDplus] synonym: "meropenemum" RELATED INN [DrugBank] xref: Beilstein:6826115 {source="Beilstein"} xref: CAS:96036-03-2 {source="ChemIDplus"} xref: Drug_Central:1709 {source="DrugCentral"} xref: DrugBank:DB00760 xref: LINCS:LSM-5208 xref: Patent:EP126587 xref: Patent:US4943569 xref: PDBeChem:MER xref: PMID:10776838 {source="Europe PMC"} xref: PMID:11069213 {source="Europe PMC"} xref: PMID:18611786 {source="Europe PMC"} xref: PMID:18645546 {source="Europe PMC"} xref: PMID:28343819 {source="Europe PMC"} xref: PMID:28371721 {source="Europe PMC"} xref: PMID:28583381 {source="Europe PMC"} xref: PMID:28669829 {source="Europe PMC"} xref: PMID:28677407 {source="Europe PMC"} xref: PMID:7588092 {source="Europe PMC"} xref: Wikipedia:Meropenem is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:46634 ! carbapenemcarboxylic acid is_a: CHEBI:46770 ! pyrrolidinecarboxamide is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_role CHEBI:36047 ! antibacterial drug 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 "C17H25N3O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DMJNNHOOLUXYBV-PQTSNVLCSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "383.46300" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "383.15149" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O" xsd:string [Term] id: CHEBI:44137 name: tiamulin namespace: chebi_ontology alt_id: CHEBI:29695 def: "A carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae." [] subset: 3_STAR synonym: "(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate" EXACT IUPAC_NAME [IUPAC] synonym: "tiamulin" RELATED INN [WHO_MedNet] synonym: "tiamulina" RELATED INN [WHO_MedNet] synonym: "tiamuline" RELATED INN [WHO_MedNet] synonym: "tiamulinum" RELATED INN [WHO_MedNet] xref: CAS:55297-95-5 {source="ChemIDplus"} xref: CAS:55297-95-5 {source="KEGG COMPOUND"} xref: KEGG:C12065 xref: KEGG:D06127 xref: Patent:DE2248237 xref: Patent:US3919290 xref: PDBeChem:MUL xref: PMID:15013817 {source="Europe PMC"} xref: PMID:16253666 {source="Europe PMC"} xref: PMID:25592328 {source="Europe PMC"} xref: PMID:3170319 {source="Europe PMC"} xref: PMID:3686511 {source="Europe PMC"} xref: Reaxys:7348837 {source="Reaxys"} xref: Wikipedia:Tiamulin is_a: CHEBI:16385 ! organic sulfide is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:35681 ! secondary alcohol is_a: CHEBI:38032 ! carbotricyclic compound is_a: CHEBI:3992 ! cyclic ketone is_a: CHEBI:50996 ! tertiary amino compound is_a: CHEBI:52557 ! tetracyclic diterpenoid is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_functional_parent CHEBI:8269 ! Pleuromutilin 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 "C28H47NO4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UURAUHCOJAIIRQ-QGLSALSOSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "493.74200" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "493.32258" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3" 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: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:45081 name: pentamidine namespace: chebi_ontology alt_id: CHEBI:45077 alt_id: CHEBI:7976 def: "A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease." [] subset: 3_STAR synonym: "1,5-bis(4-amidinophenoxy)pentane" RELATED [ChEBI] synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" RELATED [ChemIDplus] synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus] synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-Diamidinodiphenoxypentane" RELATED [DrugBank] synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" RELATED [ChemIDplus] synonym: "pentamidin" RELATED [DrugCentral] synonym: "Pentamidine" EXACT [KEGG_COMPOUND] synonym: "pentamidine" RELATED INN [KEGG_DRUG] xref: Beilstein:3159790 {source="ChemIDplus"} xref: CAS:100-33-4 {source="KEGG COMPOUND"} xref: CAS:100-33-4 {source="ChemIDplus"} xref: Drug_Central:2090 {source="DrugCentral"} xref: DrugBank:DB00738 xref: HMDB:HMDB0014876 xref: KEGG:C07420 xref: KEGG:D08333 xref: LINCS:LSM-4540 xref: Patent:EP975608 xref: Patent:GB507565 xref: Patent:US2006235001 xref: Patent:US2008167296 xref: Patent:US2008214569 xref: Patent:US2394003 xref: Patent:US7115665 xref: PDBeChem:PNT xref: PMID:10415905 {source="Europe PMC"} xref: PMID:10917591 {source="Europe PMC"} xref: PMID:11438428 {source="Europe PMC"} xref: PMID:11584934 {source="Europe PMC"} xref: PMID:14603035 {source="Europe PMC"} xref: PMID:15711592 {source="Europe PMC"} xref: PMID:18346045 {source="Europe PMC"} xref: PMID:18971316 {source="Europe PMC"} xref: PMID:19966562 {source="Europe PMC"} xref: PMID:20144237 {source="Europe PMC"} xref: PMID:20599360 {source="Europe PMC"} xref: PMID:22046004 {source="Europe PMC"} xref: PMID:22093811 {source="Europe PMC"} xref: PMID:22200378 {source="Europe PMC"} xref: PMID:22327112 {source="Europe PMC"} xref: PMID:26052915 {source="Europe PMC"} xref: PMID:26117647 {source="Europe PMC"} xref: PMID:26295040 {source="Europe PMC"} xref: PMID:26344166 {source="Europe PMC"} xref: PMID:26418240 {source="Europe PMC"} xref: PMID:26431253 {source="Europe PMC"} xref: PMID:26515653 {source="Europe PMC"} xref: PMID:26606757 {source="Europe PMC"} xref: PMID:26648589 {source="Europe PMC"} xref: PMID:26734860 {source="Europe PMC"} xref: PMID:26824946 {source="Europe PMC"} xref: PMID:26828608 {source="Europe PMC"} xref: PMID:26882015 {source="Europe PMC"} xref: PMID:26903605 {source="Europe PMC"} xref: PMID:26938448 {source="Europe PMC"} xref: PMID:27011917 {source="Europe PMC"} xref: PMID:27135970 {source="Europe PMC"} xref: PMID:27164533 {source="Europe PMC"} xref: PMID:27214074 {source="Europe PMC"} xref: PMID:27297108 {source="Europe PMC"} xref: PMID:27353022 {source="Europe PMC"} xref: PMID:27357655 {source="Europe PMC"} xref: PMID:27600039 {source="Europe PMC"} xref: PMID:27729250 {source="Europe PMC"} xref: PMID:28074607 {source="Europe PMC"} xref: PMID:28167598 {source="Europe PMC"} xref: PMID:28263303 {source="Europe PMC"} xref: PMID:7542607 {source="Europe PMC"} xref: PMID:7690919 {source="Europe PMC"} xref: PMID:8841838 {source="Europe PMC"} xref: Reaxys:3159790 {source="Reaxys"} xref: Wikipedia:Pentamidine is_a: CHEBI:35359 ! carboxamidine is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:46786 ! diether relationship: has_role CHEBI:130181 ! calmodulin antagonist relationship: has_role CHEBI:136651 ! S100 calcium-binding protein B inhibitor relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:36335 ! trypanocidal drug relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:63673 ! chemokine receptor 5 antagonist relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:76395 ! EC 2.3.1.48 (histone acetyltransferase) inhibitor relationship: is_conjugate_base_of CHEBI:64383 ! pentamidinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H24N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XDRYMKDFEDOLFX-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "340.420" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "340.18993" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N" xsd:string [Term] id: CHEBI:4511 name: dicloxacillin namespace: chebi_ontology def: "A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "dicloxacilina" RELATED INN [DrugBank] synonym: "Dicloxacillin" EXACT [KEGG_COMPOUND] synonym: "dicloxacilline" RELATED INN [DrugBank] synonym: "dicloxacillinum" RELATED INN [DrugBank] xref: Beilstein:1233662 {source="Beilstein"} xref: CAS:3116-76-5 {source="KEGG COMPOUND"} xref: Drug_Central:866 {source="DrugCentral"} xref: DrugBank:DB00485 xref: KEGG:C06950 xref: KEGG:D02348 xref: LINCS:LSM-5234 xref: Patent:GB978299 xref: Patent:US3239507 xref: PMID:26962156 {source="Europe PMC"} xref: PMID:28721014 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:29105855 {source="Europe PMC"} xref: PMID:29253094 {source="Europe PMC"} xref: PMID:29504695 {source="Europe PMC"} xref: Reaxys:1233662 {source="Reaxys"} xref: Wikipedia:Dicloxacillin is_a: CHEBI:17334 ! penicillin is_a: CHEBI:23697 ! dichlorobenzene relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:52017 ! dicloxacillin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H17Cl2N3O5S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "YFAGHNZHGGCZAX-JKIFEVAISA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "470.32600" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "469.02660" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O" xsd:string [Term] id: CHEBI:4520 name: diethofencarb namespace: chebi_ontology def: "A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of Botryis spp." [] subset: 3_STAR synonym: "1-Methylethyl (3,4-diethoxyphenyl)carbamate" RELATED [ChemIDplus] synonym: "1-methylethyl N-(3,4-diethoxyphenyl)carbamate" RELATED [Alan_Wood's_Pesticides] synonym: "isopropyl (3,4-diethoxyphenyl)carbamate" RELATED [IUPAC] synonym: "Isopropyl 3,4-diethoxycarbanilate" RELATED [ChemIDplus] synonym: "propan-2-yl (3,4-diethoxyphenyl)carbamate" EXACT IUPAC_NAME [IUPAC] xref: CAS:87130-20-9 {source="ChemIDplus"} xref: CAS:87130-20-9 {source="NIST Chemistry WebBook"} xref: CAS:87130-20-9 {source="KEGG COMPOUND"} xref: KEGG:C11077 xref: Pesticides:diethofencarb {source="Alan Wood's Pesticides"} xref: PMID:21174194 {source="Europe PMC"} xref: PMID:21763813 {source="Europe PMC"} xref: PMID:22921656 {source="Europe PMC"} xref: PMID:23404952 {source="Europe PMC"} xref: PMID:23597988 {source="Europe PMC"} xref: PMID:23760810 {source="Europe PMC"} xref: PMID:24679760 {source="Europe PMC"} xref: PMID:24817605 {source="Europe PMC"} xref: PMID:24861738 {source="Europe PMC"} xref: PMID:24973804 {source="Europe PMC"} xref: PPDB:228 xref: Reaxys:8393454 {source="Reaxys"} is_a: CHEBI:35618 ! aromatic ether is_a: CHEBI:87066 ! carbanilate fungicide relationship: has_functional_parent CHEBI:17296 ! aniline 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 "C14H21NO4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "LNJNFVJKDJYTEU-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "267.32080" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "267.14706" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCOc1ccc(NC(=O)OC(C)C)cc1OCC" xsd:string [Term] id: CHEBI:45285 name: pyrazinecarboxamide namespace: chebi_ontology alt_id: CHEBI:45281 alt_id: CHEBI:8656 def: "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis." [] subset: 3_STAR synonym: "2-carbamylpyrazine" RELATED [ChemIDplus] synonym: "2-pyrazinecarboxamide" RELATED [ChemIDplus] synonym: "pyrazinamida" RELATED INN [WHO_MedNet] synonym: "Pyrazinamide" RELATED [KEGG_COMPOUND] synonym: "pyrazinamide" RELATED [UniProt] synonym: "pyrazinamide" RELATED INN [WHO_MedNet] synonym: "pyrazinamidum" RELATED INN [WHO_MedNet] synonym: "pyrazine carboxamide" RELATED [NIST_Chemistry_WebBook] synonym: "PYRAZINE-2-CARBOXAMIDE" RELATED [PDBeChem] synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "pyrazineamide" RELATED [NIST_Chemistry_WebBook] synonym: "Pyrazinoic acid amide" RELATED [KEGG_COMPOUND] xref: Beilstein:112306 {source="Beilstein"} xref: CAS:98-96-4 {source="ChemIDplus"} xref: CAS:98-96-4 {source="NIST Chemistry WebBook"} xref: CAS:98-96-4 {source="KEGG COMPOUND"} xref: Drug_Central:2328 {source="DrugCentral"} xref: DrugBank:DB00339 xref: Gmelin:279021 {source="Gmelin"} xref: HMDB:HMDB0014483 xref: KEGG:C01956 xref: KEGG:D00144 xref: LINCS:LSM-5425 xref: PDBeChem:PZA xref: PMID:14977529 {source="Europe PMC"} xref: PMID:18517115 {source="Europe PMC"} xref: PMID:18604033 {source="Europe PMC"} xref: Reaxys:112306 {source="Reaxys"} xref: Wikipedia:Pyrazinamide is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:38314 ! pyrazines is_a: CHEBI:83628 ! N-acylammonia relationship: has_role CHEBI:33231 ! antitubercular 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 "C5H5N3O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IPEHBUMCGVEMRF-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "123.11282" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "123.04326" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)c1cnccn1" xsd:string [Term] id: CHEBI:45367 name: rifabutin namespace: chebi_ontology alt_id: CHEBI:45364 alt_id: CHEBI:8857 subset: 3_STAR synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" RELATED [ChemIDplus] synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" RELATED [ChemIDplus] synonym: "4-N-isobutylspiropiperidylrifamycin S" RELATED [ChemIDplus] synonym: "Mycobutin (TN)" RELATED [KEGG_DRUG] synonym: "Rifabutin" EXACT [KEGG_DRUG] synonym: "Rifabutin" EXACT [KEGG_COMPOUND] xref: CAS:72559-06-9 {source="ChemIDplus"} xref: CAS:72559-06-9 {source="KEGG COMPOUND"} xref: Drug_Central:2376 {source="DrugCentral"} xref: DrugBank:DB00615 xref: KEGG:C07235 xref: KEGG:D00424 xref: KNApSAcK:C00027872 xref: Wikipedia:Rifabutin is_a: CHEBI:26580 ! rifamycins relationship: has_role CHEBI:33231 ! antitubercular agent property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C46H62N4O11" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ATEBXHFBFRCZMA-VXTBVIBXSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "847.00484" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "846.44151" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=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: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:45615 name: salicylhydroxamic acid namespace: chebi_ontology alt_id: CHEBI:9007 def: "A hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2." [] subset: 3_STAR synonym: "2-Hydroxybenzhydroxamic acid" RELATED [ChemIDplus] synonym: "2-Hydroxybenzohydroxamic acid" RELATED [ChemIDplus] synonym: "N,2-dihydroxybenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "o-Hydroxybenzohydroxamic acid" RELATED [ChemIDplus] synonym: "Salicylohydroximic acid" RELATED [ChemIDplus] synonym: "SHAM" RELATED [ChEBI] xref: CAS:89-73-6 {source="ChemIDplus"} xref: CAS:89-73-6 {source="KEGG COMPOUND"} xref: DrugBank:DB03819 xref: KEGG:C11343 xref: MetaCyc:CPD-6543 xref: Patent:CN101519365 xref: PDBeChem:SHA xref: PMID:16667326 {source="Europe PMC"} xref: PMID:1847381 {source="Europe PMC"} xref: PMID:22554042 {source="Europe PMC"} xref: PMID:23416493 {source="Europe PMC"} xref: PMID:24603484 {source="Europe PMC"} xref: PMID:24888389 {source="Europe PMC"} xref: PMID:2543361 {source="Europe PMC"} xref: Reaxys:1210520 {source="Reaxys"} xref: Wikipedia:Salicylhydroxamic_acid is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:33853 ! phenols relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:36335 ! trypanocidal drug relationship: has_role CHEBI:50635 ! EC 3.5.1.5 (urease) inhibitor relationship: has_role CHEBI:79093 ! EC 1.11.2.2 (myeloperoxidase) inhibitor 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/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HBROZNQEVUILML-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "153.13540" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "153.04259" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "ONC(=O)c1ccccc1O" 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: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." [] 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: Drug_Central:2621 {source="DrugCentral"} xref: DrugBank:DB00730 xref: HMDB:HMDB0014868 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 [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: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:46416 name: virginiamycin S1 namespace: chebi_ontology alt_id: CHEBI:9998 def: "A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others." [] subset: 3_STAR synonym: "N-((3-hydroxy-2-pyridinyl)carbonyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone" RELATED [ChemIDplus] synonym: "N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone" RELATED [ChemIDplus] synonym: "N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "virginiamycin factor S" RELATED [ChemIDplus] synonym: "Virginiamycin S1" EXACT [KEGG_COMPOUND] synonym: "virginiamycin S1" EXACT [ChemIDplus] xref: CAS:23152-29-6 {source="KEGG COMPOUND"} xref: CAS:23152-29-6 {source="ChemIDplus"} xref: DrugBank:DB04805 xref: KEGG:C11269 xref: PDBeChem:VRS xref: PMID:1493906 {source="Europe PMC"} xref: PMID:22934408 {source="Europe PMC"} xref: PMID:3097264 {source="Europe PMC"} xref: PMID:4142724 {source="Europe PMC"} xref: Reaxys:3647647 {source="Reaxys"} xref: Wikipedia:Virginiamycin_S1 is_a: CHEBI:25105 ! macrolide antibiotic is_a: CHEBI:35213 ! cyclodepsipeptide relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:76969 ! bacterial metabolite property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C43H49N7O10" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FEPMHVLSLDOMQC-IYPFLVAKSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "823.89010" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "823.35409" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1" 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:46633 name: carbapenems namespace: chebi_ontology def: "The class of beta-lactam antibiotics that whose members have a carbapenem skeleton which is variously substituted at positions 3, 4, and 6." [] subset: 3_STAR xref: PMID:18076336 {source="Europe PMC"} xref: PMID:19199922 {source="Europe PMC"} xref: PMID:19610642 {source="Europe PMC"} xref: PMID:19617229 {source="Europe PMC"} xref: PMID:19929840 {source="Europe PMC"} xref: PMID:21859938 {source="Europe PMC"} xref: Wikipedia:Carbapenem is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:27933 ! beta-lactam antibiotic 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 "C7H4NO3R3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "150.112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "150.01912" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@@]12C([*])C(=O)N1C(C(O)=O)=C([*])C2[*]" xsd:string [Term] id: CHEBI:46634 name: carbapenemcarboxylic acid namespace: chebi_ontology subset: 3_STAR synonym: "carbapenemcarboxylic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:46633 ! carbapenems [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 [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: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 namespace: chebi_ontology alt_id: CHEBI:23835 alt_id: CHEBI:4634 def: "Any molecule that contains two amino-acid residues connected by peptide linkages." [] subset: 3_STAR synonym: "Dipeptid" RELATED [ChEBI] synonym: "Dipeptide" EXACT [KEGG_COMPOUND] synonym: "dipeptides" RELATED [ChEBI] xref: KEGG:C00107 is_a: CHEBI:25676 ! oligopeptide relationship: is_tautomer_of CHEBI:90799 ! dipeptide zwitterion [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: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:46812 name: 1,3-oxazoles namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:35790 ! oxazole [Term] id: CHEBI:46844 name: N-acylpiperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylpiperazines" RELATED [ChEBI] is_a: CHEBI:26144 ! piperazines is_a: CHEBI:32988 ! amide [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:46847 name: N-iminopiperazine namespace: chebi_ontology subset: 3_STAR synonym: "N-iminopiperazines" RELATED [ChEBI] is_a: CHEBI:26144 ! piperazines [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: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:46912 name: ornithinium(1+) namespace: chebi_ontology subset: 3_STAR synonym: "2,5-diammoniopentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "ornithine monocation" RELATED [JCBN] synonym: "ornithinium" EXACT IUPAC_NAME [IUPAC] synonym: "ornithinium(1+)" EXACT [JCBN] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:18257 ! ornithine relationship: is_conjugate_base_of CHEBI:46913 ! ornithinium(2+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H13N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-O" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "133.16900" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "133.09715" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC([NH3+])C([O-])=O" xsd:string [Term] id: CHEBI:46913 name: ornithinium(2+) namespace: chebi_ontology subset: 3_STAR synonym: "1-carboxybutane-1,4-diaminium" EXACT IUPAC_NAME [IUPAC] synonym: "ornithine dication" RELATED [JCBN] synonym: "ornithinediium" EXACT IUPAC_NAME [IUPAC] synonym: "ornithinium(2+)" EXACT [JCBN] is_a: CHEBI:33719 ! alpha-amino-acid cation relationship: is_conjugate_acid_of CHEBI:46912 ! ornithinium(1+) property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H14N2O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AHLPHDHHMVZTML-UHFFFAOYSA-P" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "134.17694" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "134.10443" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+]CCCC([NH3+])C(O)=O" 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: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:47017 name: tetrahydrofuranol namespace: chebi_ontology subset: 3_STAR synonym: "tetrahydrofuranols" RELATED [ChEBI] is_a: CHEBI:26912 ! oxolanes [Term] id: CHEBI:47019 name: dihydroxytetrahydrofuran namespace: chebi_ontology subset: 3_STAR synonym: "dihydroxytetrahydrofurans" RELATED [ChEBI] is_a: CHEBI:47017 ! tetrahydrofuranol [Term] id: CHEBI:471744 name: imipenem namespace: chebi_ontology alt_id: CHEBI:5879 def: "A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup." [] subset: 3_STAR synonym: "(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid" RELATED [ChemIDplus] synonym: "(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure" RELATED [ChemIDplus] synonym: "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Imipenem" EXACT [KEGG_COMPOUND] synonym: "Imipenem anhydrous" RELATED [KEGG_COMPOUND] synonym: "imipenemum" RELATED [ChemIDplus] synonym: "N-formimidoyl thienamycin" RELATED [Patent] synonym: "N-formimidoylthienamycin" RELATED [ChemIDplus] xref: Beilstein:434624 {source="Beilstein"} xref: CAS:64221-86-9 {source="ChemIDplus"} xref: CAS:64221-86-9 {source="KEGG COMPOUND"} xref: Drug_Central:1426 {source="DrugCentral"} xref: DrugBank:DB01598 xref: KEGG:C06665 xref: KEGG:D04515 xref: LINCS:LSM-6568 xref: Patent:BE848545 xref: Patent:US4194047 xref: PMID:1384868 {source="Europe PMC"} xref: PMID:17361077 {source="Europe PMC"} xref: PMID:24112243 {source="Europe PMC"} xref: PMID:24247132 {source="Europe PMC"} xref: PMID:2457043 {source="Europe PMC"} xref: PMID:24903189 {source="Europe PMC"} xref: PMID:25216543 {source="Europe PMC"} xref: PMID:25351714 {source="Europe PMC"} xref: PMID:9131470 {source="Europe PMC"} xref: Reaxys:434624 {source="Reaxys"} xref: Wikipedia:Imipenem is_a: CHEBI:46633 ! carbapenems is_a: CHEBI:88225 ! beta-lactam antibiotic allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_tautomer_of CHEBI:190509 ! imipenem zwitterion property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C12H17N3O4S" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ZSKVGTPCRGIANV-ZXFLCMHBSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "299.34720" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "299.09398" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O" xsd:string [Term] id: CHEBI:472657 name: cefixime namespace: chebi_ontology alt_id: CHEBI:3487 def: "A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections." [] subset: 3_STAR synonym: "(-)-cefixim" RELATED [ChemIDplus] synonym: "(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-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-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "cefixima" RELATED INN [ChemIDplus] synonym: "cefixime" RELATED INN [ChemIDplus] synonym: "cefiximum" RELATED INN [ChemIDplus] xref: Beilstein:6025058 {source="Beilstein"} xref: CAS:79350-37-1 {source="KEGG COMPOUND"} xref: CAS:79350-37-1 {source="ChemIDplus"} xref: Drug_Central:537 {source="DrugCentral"} xref: DrugBank:DB00671 xref: KEGG:C06881 xref: KEGG:D00258 xref: Patent:EP30630 xref: Patent:US4409214 xref: PMID:17116681 {source="ChEMBL"} xref: PMID:29017833 {source="Europe PMC"} is_a: CHEBI:23066 ! cephalosporin 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 "C16H15N5O7S2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OKBVVJOGVLARMR-QSWIMTSFSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "453.45000" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "453.04129" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O" xsd:string [Term] id: CHEBI:473992 name: nystatin A1 namespace: chebi_ontology alt_id: CHEBI:31926 def: "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species." [] subset: 3_STAR synonym: "(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "nystatin A1" EXACT [LIPID_MAPS] xref: Beilstein:12153125 {source="Beilstein"} xref: CAS:34786-70-4 {source="ChemIDplus"} xref: HMDB:HMDB0242564 xref: KEGG:C12155 xref: LIPID_MAPS_instance:LMPK06000004 {source="LIPID MAPS"} xref: PMID:1086913 {source="Europe PMC"} xref: PMID:12230565 {source="Europe PMC"} xref: PMID:15034898 {source="Europe PMC"} xref: PMID:19362643 {source="Europe PMC"} xref: PMID:2010357 {source="Europe PMC"} xref: PMID:24231162 {source="Europe PMC"} xref: PMID:24924305 {source="Europe PMC"} xref: PMID:25082221 {source="Europe PMC"} xref: PMID:26233316 {source="Europe PMC"} xref: PMID:27379602 {source="Europe PMC"} xref: PMID:28488115 {source="Europe PMC"} xref: PMID:28555391 {source="Europe PMC"} xref: PMID:30206268 {source="Europe PMC"} xref: PMID:31924510 {source="Europe PMC"} xref: PMID:32038598 {source="Europe PMC"} xref: PMID:33932153 {source="Europe PMC"} xref: PMID:34275291 {source="Europe PMC"} xref: PMID:34938275 {source="Europe PMC"} xref: PMID:6331301 {source="Europe PMC"} xref: PMID:9188800 {source="Europe PMC"} xref: VSDB:2985 is_a: CHEBI:59676 ! nystatins property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C47H75NO17" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VQOXZBDYSJBXMA-NQTDYLQESA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "926.107" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "925.50350" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2" xsd:string [Term] id: CHEBI:474053 name: cefazolin namespace: chebi_ontology alt_id: CHEBI:3482 def: "A first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively." [] subset: 3_STAR synonym: "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Cefamezin" RELATED [ChemIDplus] synonym: "cefazolin" RELATED INN [ChemIDplus] synonym: "cefazolina" RELATED INN [ChemIDplus] synonym: "cefazoline" RELATED INN [ChemIDplus] synonym: "cefazolinum" RELATED INN [ChemIDplus] synonym: "Cephamezine" RELATED [ChemIDplus] synonym: "Cephazolidin" RELATED [ChemIDplus] synonym: "Cephazolin" RELATED [ChemIDplus] synonym: "Cephazoline" RELATED [ChemIDplus] synonym: "CEZ" RELATED [ChEBI] xref: Beilstein:4169371 {source="Beilstein"} xref: CAS:25953-19-9 {source="KEGG DRUG"} xref: CAS:25953-19-9 {source="ChemIDplus"} xref: CAS:25953-19-9 {source="DrugBank"} xref: CAS:25953-19-9 {source="KEGG COMPOUND"} xref: Drug_Central:530 {source="DrugCentral"} xref: DrugBank:DB01327 xref: HMDB:HMDB0015422 xref: KEGG:C06880 xref: KEGG:D02299 xref: LINCS:LSM-34744 xref: Patent:US3516997 xref: PMID:12569987 {source="Europe PMC"} xref: PMID:2083978 {source="Europe PMC"} xref: PMID:22011388 {source="Europe PMC"} xref: PMID:23702270 {source="Europe PMC"} xref: PMID:24462449 {source="Europe PMC"} xref: PMID:28543395 {source="Europe PMC"} xref: PMID:29017833 {source="Europe PMC"} xref: PMID:6176550 {source="Europe PMC"} xref: Reaxys:4169371 {source="Reaxys"} xref: VSDB:1910 xref: Wikipedia:Cefazolin is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:35689 ! tetrazoles is_a: CHEBI:38099 ! thiadiazoles is_a: CHEBI:88225 ! beta-lactam antibiotic allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53657 ! cefazolin(1-) property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C14H14N8O4S3" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MLYYVTUWGNIJIB-BXKDBHETSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "454.511" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "454.03001" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]" xsd:string [Term] id: CHEBI:474180 name: caspofungin namespace: chebi_ontology alt_id: CHEBI:599509 def: "A semisynthetic 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." [] subset: 3_STAR synonym: "(10R,12S)-N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide" EXACT IUPAC_NAME [IUPAC] synonym: "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide" RELATED [ChemIDplus] synonym: "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0" RELATED [ChEBI] synonym: "Caspofungin" EXACT [ChEMBL] synonym: "caspofungin" RELATED INN [ChemIDplus] xref: Beilstein:8471798 {source="Beilstein"} xref: CAS:162808-62-0 {source="KEGG DRUG"} xref: CAS:162808-62-0 {source="ChemIDplus"} xref: Drug_Central:2977 {source="DrugCentral"} xref: DrugBank:DB00520 xref: KEGG:D07626 xref: Patent:US5378804 xref: Patent:WO9421677 xref: PMID:24270605 {source="Europe PMC"} is_a: CHEBI:24613 ! homodetic cyclic peptide is_a: CHEBI:57248 ! echinocandin is_a: CHEBI:72588 ! semisynthetic derivative is_a: CHEBI:87113 ! antibiotic antifungal drug relationship: has_functional_parent CHEBI:131609 ! pneumocandin B0 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C52H88N10O15" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "JYIKNQVWKBUSNH-WVDDFWQHSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "1093.315" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "1092.64306" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](NCCN)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CCN)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]" xsd:string [Term] id: CHEBI:47518 name: (2S,4R)-ketoconazole namespace: chebi_ontology def: "A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration." [] subset: 3_STAR synonym: "(2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" RELATED [ChEBI] synonym: "(2S,4R)-ketoconazole" EXACT [UniProt] synonym: "1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE" RELATED [PDBeChem] synonym: "1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5488107 {source="Beilstein"} xref: PDBeChem:KLN is_a: CHEBI:86411 ! cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine relationship: is_enantiomer_of CHEBI:48336 ! (2R,4S)-ketoconazole property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/formula "C26H28Cl2N4O4" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "XMAYWYJOQHXEEK-ZEQKJWHPSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "531.43048" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "530.14876" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" xsd:string [Term] id: CHEBI:47519 name: ketoconazole namespace: chebi_ontology alt_id: CHEBI:6126 def: "A racemate consisting of equimolar amounts of (2R,4S)- and (2S,4R)-ketoconazole." [] subset: 3_STAR synonym: "(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus] synonym: "cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine" RELATED [ChemIDplus] synonym: "Fungarest" RELATED BRAND_NAME [DrugBank] synonym: "Fungoral" RELATED BRAND_NAME [DrugBank] synonym: "ketoconazol" RELATED INN [WHO_MedNet] synonym: "ketoconazole" RELATED INN [ChemIDplus] synonym: "ketoconazole