MicrO.owl
type: Ontology
creator: Lead Creator: Carrine E. Blank, University of Montana, fall 2013 through spring 2016. Co-contributors and advisors: Hong Cui (University of Arizona), Lisa Moore (University of Southern Maine), and Ramona Walls (University of Arizona).
comment: Many thanks to Chris Mungall (LBNL), Elvis Hsin-Hui Wu (University of Arizona), Gail Gasparich (Towson University), and Gordon Burleigh (University of Florida) for comments and/or assistance with ontology construction and compilation of taxonomic descriptions and term definitions. Thanks to Oliver He (University of Michigan) for technical assistance with OntoBee and OntoFox, and Gareth Owen (ChEBI project leader, head curator) and other curators at ChEBI for assistance in the incorporation of microbial-specific chemical terms and synonyms into ChEBI. Thanks also to the instructors (Melissa Haendel, Matt Yoder, Jim Baihoff) and students of the 2013 NESCent Ontologies for Evolutionary Biology workshop, and to Karen Cranston (NESCent director) and the support staff at NESCent. This work was supported by a grant from the National Science Foundation Assembling the Tree of Life Program (DBI-1208534), and by a travel grant to attend the 2013 NESCent Ontologies for Evolutionary Biology workshop.
version info: MicrO (An Ontology of Prokaryotic Phenotypic and Metabolic Characters). Version 1.5 released 1/23/2018. Includes terms and term synonyms extracted from > 3000 prokaryotic taxonomic descriptions, collected from a large number of taxonomic descriptions from Archaea, Cyanobacteria, Bacteroidetes, Firmicutes and Mollicutes. The ontology and the synonym lists were developed to facilitate the automated extraction of phenotypic data and character states from prokaryotic taxonomic descriptions using a natural language processing algorithm (MicroPIE). MicroPIE was developed by Hong Cui, Elvis Hsin-Hui Wu, and Jin Mao (University of Arizona) in collaboration with Carrine E. Blank (University of Montana) and Lisa R. Moore (University of Southern Maine). Descriptions and links to MicroPIE can be found at http://avatol.org/ngp/nlp/overview-2/. https://github.com/biosemantics/micropie2 The most current version of MicrO can be downloaded from https://github.com/carrineblank/MicrO.

BFO OWL specification label
type: AnnotationProperty
definition: Relates an entity in the ontology to the name of the variable that is used to represent it in the code that generates the BFO OWL file from the lispy specification.
curator notes: Really of interest to developers only
sub property of: label

BFO CLIF specification label
type: AnnotationProperty
definition: Relates an entity in the ontology to the term that is used to represent it in the the CLIF specification of BFO2
definition source: Person:Alan Ruttenberg
curator notes: Really of interest to developers only
sub property of: label

has_RxCUI
type: AnnotationProperty

editor preferred label
type: AnnotationProperty
editor preferred label: editor preferred label
editor preferred label: editor preferred term
editor preferred label: editor preferred term~editor preferred label
has curation status: IAO_0000122
definition: The concise, meaningful, and human-friendly name for a class or property preferred by the ontology developers. (US-English)
definition editor: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>
label: editor preferred term
label: editor preferred term~editor preferred label

example of usage
type: AnnotationProperty
editor preferred label: example
has curation status: IAO_0000122
definition: A phrase describing how a class name should be used. May also include other kinds of examples that facilitate immediate understanding of a class semantics, such as widely known prototypical subclasses or instances of the class. Although essential for high level terms, examples for low level terms (e.g., Affymetrix HU133 array) are not
definition: A phrase describing how a term should be used and/or a citation to a work which uses it. May also include other kinds of examples that facilitate immediate understanding, such as widely know prototypes or instances of a class, or cases where a relation is said to hold.
definition editor: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>

has curation status
type: AnnotationProperty
editor preferred label: has curation status
definition editor: PERSON:Alan Ruttenberg
definition editor: PERSON:Bill Bug
definition editor: PERSON:Melanie Courtot
definition source: OBI_0000281

definition
type: AnnotationProperty
editor preferred label: definition
editor preferred label: textual definition
has curation status: IAO_0000122
definition: The official OBI definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions.
definition: The official definition, explaining the meaning of a class or property. Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions.
editor note: 2012-04-05: Barry Smith The official OBI definition, explaining the meaning of a class or property: 'Shall be Aristotelian, formalized and normalized. Can be augmented with colloquial definitions' is terrible. Can you fix to something like: A statement of necessary and sufficient conditions explaining the meaning of an expression referring to a class or property. Alan Ruttenberg Your proposed definition is a reasonable candidate, except that it is very common that necessary and sufficient conditions are not given. Mostly they are necessary, occasionally they are necessary and sufficient or just sufficient. Often they use terms that are not themselves defined and so they effectively can't be evaluated by those criteria. On the specifics of the proposed definition: We don't have definitions of 'meaning' or 'expression' or 'property'. For 'reference' in the intended sense I think we use the term 'denotation'. For 'expression', I think we you mean symbol, or identifier. For 'meaning' it differs for class and property. For class we want documentation that let's the intended reader determine whether an entity is instance of the class, or not. For property we want documentation that let's the intended reader determine, given a pair of potential relata, whether the assertion that the relation holds is true. The 'intended reader' part suggests that we also specify who, we expect, would be able to understand the definition, and also generalizes over human and computer reader to include textual and logical definition. Personally, I am more comfortable weakening definition to documentation, with instructions as to what is desirable. We also have the outstanding issue of how to aim different definitions to different audiences. A clinical audience reading chebi wants a different sort of definition documentation/definition from a chemistry trained audience, and similarly there is a need for a definition that is adequate for an ontologist to work with.
definition editor: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>
label: textual definition

editor note
type: AnnotationProperty
editor preferred label: editor note
has curation status: IAO_0000122
definition: An administrative note intended for its editor. It may not be included in the publication version of the ontology, so it should contain nothing necessary for end users to understand the ontology.
definition editor: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obfoundry.org/obo/obi>
database_cross_reference: IAO:0000116
has_obo_namespace: uberon
id: editor_note
is metadata tag: 1
shorthand: editor_note

definition editor
type: AnnotationProperty
editor preferred label: definition editor
editor preferred label: term editor
has curation status: IAO_0000122
definition: Name of editor entering the definition in the file. The definition editor is a point of contact for information regarding the term. The definition editor may be, but is not always, the author of the definition, which may have been worked upon by several people
definition: Name of editor entering the term in the file. The term editor is a point of contact for information regarding the term. The term editor may be, but is not always, the author of the definition, which may have been worked upon by several people
editor note: 20110707, MC: label update to term editor and definition modified accordingly. See http://code.google.com/p/information-artifact-ontology/issues/detail?id=115.
editor note: 20110707, MC: label update to term editor and definition modified accordingly. See https://github.com/information-artifact-ontology/IAO/issues/115.
definition editor: PERSON:Daniel Schober
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>
label: term editor

definition source
type: AnnotationProperty
editor preferred label: definition source
has curation status: IAO_0000122
definition: formal citation, e.g. identifier in external database to indicate / attribute source(s) for the definition. Free text indicate / attribute source(s) for the definition. EXAMPLE: Author Name, URI, MeSH Term C04, PUBMED ID, Wiki uri on 31.01.2007
definition editor: PERSON:Daniel Schober
definition source: Discussion on obo-discuss mailing-list, see http://bit.ly/hgm99w
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>

curator notes
type: AnnotationProperty
editor preferred label: curator note
has curation status: IAO_0000122
definition: An administrative note of use for a curator but of no use for a user
definition editor: PERSON:Alan Ruttenberg
database_cross_reference: IAO:0000232
has_obo_namespace: uberon
id: curator_notes
is metadata tag: 1
shorthand: curator_notes
label: curator note

imported from
type: AnnotationProperty
editor preferred label: imported from
has curation status: IAO_0000125
definition: For external terms/classes, the ontology from which the term was imported
definition editor: PERSON:Alan Ruttenberg
definition editor: PERSON:Melanie Courtot
definition source: GROUP:OBI:<http://purl.obolibrary.org/obo/obi>

expand expression to
type: AnnotationProperty

expand assertion to
type: AnnotationProperty

OBO foundry unique label
type: AnnotationProperty
has curation status: IAO_0000125

elucidation
type: AnnotationProperty
editor preferred label: elucidation
definition editor: person:Alan Ruttenberg
definition source: Person:Barry Smith
elucidation: Primitive terms in a highest-level ontology such as BFO are terms which are so basic to our understanding of reality that there is no way of defining them in a non-circular fashion. For these, therefore, we can provide only elucidations, supplemented by examples and by axioms

has associated axiom(nl)
type: AnnotationProperty
editor preferred label: has associated axiom(nl)
definition editor: Person:Alan Ruttenberg
definition source: Person:Alan Ruttenberg
elucidation: An axiom associated with a term expressed using natural language

has associated axiom(fol)
type: AnnotationProperty
editor preferred label: has associated axiom(fol)
definition editor: Person:Alan Ruttenberg
definition source: Person:Alan Ruttenberg
elucidation: An axiom expressed in first order logic using CLIF syntax

ReO-preferred_definition
type: AnnotationProperty
definition: records an alternate, ReO-preferred derfinition for classes imported from external ontologies. This definition may extend that in a source ontology, but should ultimtely be consistent with its original meaning (otherwise a new class should be created).
comment: This definition is included/written to be consistent with the role of the class in the current ontology, and/or to make distincitons important in the context of the current ontology. In some cases, may involve simple converting to appropriate aristotelian format for the current ontology.
sub property of: ReO annotations

ReO annotations
type: AnnotationProperty

temporal interpretation
type: AnnotationProperty
definition: An assertion that holds between an OWL Object Property and a temporal interpretation that elucidates how OWL Class Axioms that use this property are to be interpreted in a temporal context.
sub property of: logical macro assertion on an object property

present_in_taxon
type: AnnotationProperty
definition: S present_in_taxon T if some instance of T has some S. This does not means that all instances of T have an S - it may only be certain life stages or sexes that have S
database_cross_reference: RO:0002175
has_exact_synonym: applicable for taxon
has_obo_namespace: uberon
id: present_in_taxon
is class level: 1
is metadata tag: 1
shorthand: present_in_taxon

logical macro assertion
type: AnnotationProperty
definition: An assertion that involves at least one OWL object that is intended to be expanded into one or more logical axioms. The logical expansion can yield axioms expressed using any formal logical system, including, but not limited to OWL2-DL.

logical macro assertion on a property
type: AnnotationProperty
definition: A logical macro assertion whose domain is an IRI for a property
sub property of: logical macro assertion

logical macro assertion on an object property
type: AnnotationProperty
sub property of: logical macro assertion on a property

is asymmetric relational form of process class
type: AnnotationProperty
definition: If Rel is the relational form of a process Pr, then it follow that: Rel(x,y) <-> exists p : Pr(p), x subject-partner-in p, y object-partner-in p
sub property of: RO_0002562

is symmetric relational form of process class
type: AnnotationProperty
definition: If Rel is the relational form of a process Pr, then it follow that: Rel(x,y) <-> exists p : Pr(p), x partner-in p, y partner-in p
sub property of: RO_0002562

external_definition
type: AnnotationProperty
definition: An alternate textual definition for a class taken unmodified from an external source. This definition may have been used to derive a generalized definition for the new class.
database_cross_reference: UBPROP:0000001
has_obo_namespace: uberon
id: external_definition
is metadata tag: 1
shorthand: external_definition
comment: This annotation property may be replaced with an annotation property from an external ontology such as IAO

homology_notes
type: AnnotationProperty
definition: Notes on the homology status of this class.
database_cross_reference: UBPROP:0000003
has_obo_namespace: uberon
id: homology_notes
is metadata tag: 1
shorthand: homology_notes
comment: This annotation property may be replaced with an annotation property from an external ontology such as IAO

has_relational_adjective
type: AnnotationProperty
curator notes: Used to connect a class to an adjectival form of its label. For example, a class with label 'intestine' may have a relational adjective 'intestinal'.
database_cross_reference: UBPROP:0000007
has_obo_namespace: uberon
id: has_relational_adjective
is metadata tag: 1
shorthand: has_relational_adjective

taxon_notes
type: AnnotationProperty
definition: Notes on the how instances of this class vary across species.
database_cross_reference: UBPROP:0000008
has_obo_namespace: uberon
id: taxon_notes
is metadata tag: 1
shorthand: taxon_notes

function_notes
type: AnnotationProperty
definition: Notes on the evolved function of instances of this class.
editor note: This annotation property may be replaced with an annotation property from an external ontology such as IAO
database_cross_reference: UBPROP:0000009
has_obo_namespace: uberon
id: function_notes
is metadata tag: 1
shorthand: function_notes

structure_notes
type: AnnotationProperty
definition: Notes on the structure, composition or histology of instances of this class.
editor note: This annotation property may be replaced with an annotation property from an external ontology such as IAO
database_cross_reference: UBPROP:0000010
has_obo_namespace: uberon
id: structure_notes
is metadata tag: 1
shorthand: structure_notes

external_ontology_notes
type: AnnotationProperty
definition: Notes on how similar or equivalent classes are represented in other ontologies.
editor note: This annotation property may be replaced with an annotation property from an external ontology such as IAO
database_cross_reference: UBPROP:0000012
has_obo_namespace: uberon
id: external_ontology_notes
is metadata tag: 1
shorthand: external_ontology_notes

location_notes
type: AnnotationProperty
definition: Notes on the location, position or part-parents of instances of this class.
editor note: This annotation property may be replaced with an annotation property from an external ontology such as IAO
database_cross_reference: UBPROP:0000015
has_obo_namespace: uberon
id: location_notes
is metadata tag: 1
shorthand: location_notes

disconnected_from
type: AnnotationProperty
definition: A is disconnected_from B if they have no parts in common.
expand assertion to: Class: <http://www.w3.org/2002/07/owl#Nothing> EquivalentTo: (BFO_0000050 some ?X) and (BFO_0000050 some ?Y)
has_exact_synonym: non_overlapping_with
has_obo_namespace: ENVO
id: disconnected_from
is class level: 1
is metadata tag: 1

has_rank
type: AnnotationProperty
definition: A metadata relation between a class and its taxonomic rank (eg species, family)
has_obo_namespace: ncbi_taxonomy

has_alternative_id
type: AnnotationProperty

has_broad_synonym
type: AnnotationProperty

database_cross_reference
type: AnnotationProperty

has_exact_synonym
type: AnnotationProperty

has_narrow_synonym
type: AnnotationProperty

has_obo_namespace
type: AnnotationProperty

has_related_synonym
type: AnnotationProperty

in_subset
type: AnnotationProperty

shorthand
type: AnnotationProperty

label
type: AnnotationProperty
editor preferred label: label

depicted_by
type: AnnotationProperty
has_obo_namespace: uberon
id: foaf-depicted_by
is metadata tag: 1
shorthand: foaf-depicted_by

part_of
type: ObjectProperty
inverse of: has_part
type: TransitiveProperty
editor preferred label: is part of
example of usage: my brain is part of my body (continuant parthood, two material entities)
example of usage: my stomach cavity is part of my stomach (continuant parthood, immaterial entity is part of material entity)
example of usage: this day is part of this year (occurrent parthood)
definition: a core relation that holds between a part and its whole
editor note: Everything is part of itself. Any part of any part of a thing is itself part of that thing. Two distinct things cannot be part of each other.
editor note: Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime
imported from: ro.owl
temporal interpretation: RO_0001901
label: part of

has_part
type: ObjectProperty
sub property of: topObjectProperty
type: TransitiveProperty
editor preferred label: has part
example of usage: my body has part my brain (continuant parthood, two material entities)
example of usage: my stomach has part my stomach cavity (continuant parthood, material entity has part immaterial entity)
example of usage: this year has part this day (occurrent parthood)
definition: a core relation that holds between a whole and its part
editor note: Everything has itself as a part. Any part of any part of a thing is itself part of that thing. Two distinct things cannot have each other as a part.
editor note: Occurrents are not subject to change and so parthood between occurrents holds for all the times that the part exists. Many continuants are subject to change, so parthood between continuants will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime
imported from: ro.owl
temporal interpretation: RO_0001901
label: has part

inheres in
type: ObjectProperty
type: FunctionalProperty

is bearer of
type: ObjectProperty

participates in
type: ObjectProperty
inverse of: has participant
imported from: webService.owl

has participant
type: ObjectProperty
property chain axiom: BFO_0000055
property chain axiom: inheres in
imported from: webService.owl

concretizes
type: ObjectProperty

occurs in
type: ObjectProperty
inverse of: contains process
property chain axiom: part_of
editor preferred label: occurs in
definition: b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t
imported from: ro.owl
comment: Paraphrase of definition: a relation between a process and an independent continuant, in which the process takes place entirely within the independent continuant

contains process
type: ObjectProperty
sub property of: capable of
editor preferred label: site of
definition: [copied from inverse property 'occurs in'] b occurs_in c =def b is a process and c is a material entity or immaterial entity& there exists a spatiotemporal region r and b occupies_spatiotemporal_region r.& forall(t) if b exists_at t then c exists_at t & there exist spatial regions s and s’ where & b spatially_projects_onto s at t& c is occupies_spatial_region s’ at t& s is a proper_continuant_part_of s’ at t
imported from: ro.owl
comment: Paraphrase of definition: a relation between an independent continuant and a process, in which the process takes place entirely within the independent continuant

has function
type: ObjectProperty

has role
type: ObjectProperty

anterior_to
type: ObjectProperty
type: TransitiveProperty

distal_to
type: ObjectProperty
type: TransitiveProperty
definition: x distal_to y iff x is further along the proximo-distal axis than y, towards the appendage tip. A proximo-distal axis extends from tip of an appendage (distal) to where it joins the body (proximal).
imported from: uberon.owl
database_cross_reference: BSPO:0000097
has_obo_namespace: uberon
id: distal_to
shorthand: distal_to

dorsal_to
type: ObjectProperty
type: TransitiveProperty

posterior_to
type: ObjectProperty
type: TransitiveProperty

proximal_to
type: ObjectProperty
definition: x proximal_to y iff x is closer to the point of attachment with the body than y.
imported from: uberon.owl
database_cross_reference: BSPO:0000100
has_obo_namespace: uberon
id: proximal_to
shorthand: proximal_to

deep_to
type: ObjectProperty
type: TransitiveProperty

left_of
type: ObjectProperty
type: TransitiveProperty

opposite_to
type: ObjectProperty

finishes_axis
type: ObjectProperty

starts_axis
type: ObjectProperty

partially_surrounded_by
type: ObjectProperty
example of usage: A duck swimming in a pond is partially surrounded by air and partially surrounded by water.
definition: x partially_surrounded_by y if and only if (1) x is adjacent to y and for the region r that is adjacent to x, r partially overlaps y (2) the shared boundary between x and y occupies a non-trivial proportion of the outermost boundary of x
imported from: envo.owl
comment: Definition modified from 'surrounded by'.

has measurement unit label
type: ObjectProperty
sub property of: has_part
type: FunctionalProperty
imported from: iao.owl

is about
type: ObjectProperty

is an assay using the culture medium
type: ObjectProperty
sub property of: is an assay using the material entity
type: TransitiveProperty
domain: OBI_0000070
range: MICRO_0000067
created by: Carrine Blank
definition: Relationship between an assay (x) and a microbiological culture medium (y), where the medium is needed to carry out the assay.

has shape
type: ObjectProperty
sub property of: has morphology
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000052
created by: Carrine Blank
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a shape (y).

has position
type: ObjectProperty
sub property of: has physical quality
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000140
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a position quality (y).
created by: Carrine Blank

has structure
type: ObjectProperty
sub property of: has morphology
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000141
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a structure (y).
created by: Carrine Blank

has morphology
type: ObjectProperty
sub property of: has physical object quality
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000051
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a morphology (y).
created by: Carrine Blank

has angle
type: ObjectProperty
sub property of: has_part
type: FunctionalProperty
definition: Relationship between two connected entities that are connected and have a spatial relationship defined by an angle that exists between the two connected entities.
created by: Carrine Blank

is an assay using the chemical reagent
type: ObjectProperty
sub property of: is an assay using the material entity
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity is used as a chemical reagent or substance used to carry out the assay.

has size
type: ObjectProperty
sub property of: has morphology
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000117
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a size (y).
created by: Carrine Blank

has physical quality
type: ObjectProperty
sub property of: has physical object quality
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0001018
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a physical quality (y).
created by: Carrine Blank

has texture
type: ObjectProperty
sub property of: has morphology
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000150
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a texture (y).
created by: Carrine Blank

has organismal quality
type: ObjectProperty
sub property of: has physical object quality
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0001995
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and an organismal quality (y).
created by: Carrine Blank

has physical object quality
type: ObjectProperty
sub property of: has quality
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0001241
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a physical object quality (y).
created by: Carrine Blank

is an enzymatic hydrolytic extract derived from
type: ObjectProperty
sub property of: is an extract derived from
type: TransitiveProperty
domain: MICRO_0000174
range: material entity
created by: Carrine Blank
definition: Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is created as a result of a chemical extraction procedure performed via the process of enzymatic hydrolysis.

is an acid hydrolytic extract derived from
type: ObjectProperty
sub property of: is an extract derived from
type: TransitiveProperty
domain: MICRO_0000167
range: material entity
created by: Carrine Blank
definition: Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is created as a result of a chemical extraction procedure performed via the process of acid hydrolysis.

is the quality assayed by
type: ObjectProperty
sub property of: is assayed by
inverse of: is an assay for the quality
type: TransitiveProperty
domain: PATO_0000001
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a quality (x) and an assay (y).

is culture medium used by
type: ObjectProperty
sub property of: topObjectProperty
type: TransitiveProperty
domain: MICRO_0000067
range: NCBITaxon_131567
created by: Carrine Blank
definition: Relationship between a microbiological culture medium (x) and a cellular organism (y) where the culture medium is used to support the growth of cellular organism y.

is an extract derived from
type: ObjectProperty
sub property of: Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is derived from the starting complex entity y.
type: TransitiveProperty
domain: MICRO_0000167
range: material entity
created by: Carrine Blank
definition: Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is created as a result of a chemical or physical extraction procedure.

MICRO_0000474
type: ObjectProperty
sub property of: working-temp obj props
type: TransitiveProperty
created by: Carrine Blank

is an oleaginous extract derived from
type: ObjectProperty
sub property of: is an extract derived from
type: TransitiveProperty
domain: MICRO_0000171
range: material entity
created by: Carrine Blank
definition: Relationship between an oleoginous (oily) material entity (x) and a cellular organism or environmental material (y) where the material entity is created as a result of a chemical extraction procedure performed from material derived from the organism.

MICRO_0000476
type: ObjectProperty
sub property of: working-temp obj props
type: TransitiveProperty
created by: Carrine Blank

is an aqueous extract derived from
type: ObjectProperty
sub property of: is an extract derived from
type: TransitiveProperty
domain: MICRO_0001370
range: material entity
definition: Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is created as a result of a chemical extraction procedure performed via the process of an aqueous extraction (an extraction with water).
created by: Carrine Blank

MICRO_0000478
type: ObjectProperty
sub property of: working-temp obj props
type: TransitiveProperty
created by: Carrine Blank

is an assay for the quality
type: ObjectProperty
sub property of: is an assay for
type: TransitiveProperty
domain: OBI_0000070
range: PATO_0000001
created by: Carrine Blank
definition: Relationship between an assay (x) and a quality (y).

uses chemical entity
type: ObjectProperty
sub property of: topObjectProperty
type: TransitiveProperty
domain: Class
  union of: MICRO_0000115
  union of: MICRO_0001444
range: chemical entity
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell or prokaryotic metabolic process (x) and a chemical entity (y).

is an assay for the enzymatic substrate
type: ObjectProperty
sub property of: is an assay for the metabolic substrate
inverse of: is enzymatic substrate assayed by
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity used is a chemical enzymatic reactant in the designated process (namely a chemical reaction catalyzed by an enzyme).

is an assay for the enzymatic product
type: ObjectProperty
sub property of: is an assay for the metabolic product
inverse of: is enzymatic product assayed by
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity is a chemical enzymatic product of the designated process (namely a chemical reaction catalyzed by an enzyme).

is an assay for the metabolic substrate
type: ObjectProperty
sub property of: is an assay using the chemical reagent
inverse of: is metabolic substrate assayed by
type: TransitiveProperty
domain: OBI_0000070
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity is a metabolic substrate used in the designated process (generally a metabolic process deriving from a combination of enzymatic processes).

is an assay for the metabolic product
type: ObjectProperty
sub property of: has_specified_output
inverse of: is metabolic product assayed by
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity is a metabolic product in the designated process (generally a metabolic process deriving from a combination of enzymatic processes).

is metabolic substrate assayed by
type: ObjectProperty
sub property of: is_specified_input_of
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a metabolic substrate (generally a metabolic process deriving from a combination of enzymatic processes) assayed by the diagnostic assay.

is enzymatic substrate assayed by
type: ObjectProperty
sub property of: is metabolic substrate assayed by
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a chemical enzymatic reactant (namely a chemical reaction catalyzed by an enzyme) being assayed in the diagnostic assay.

is metabolic product assayed by
type: ObjectProperty
sub property of: is_specified_output_of
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a metabolic product of the process (a metabolic process deriving from a combination of enzymatic processes) which is being assayed by the diagnostic assay.

is enzymatic product assayed by
type: ObjectProperty
sub property of: is metabolic product assayed by
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a chemical enzymatic product of the enzymatic process (a chemical reaction catalyzed by an enzyme) assayed by the diagnostic assay.

is the enzymatic activity assayed by
type: ObjectProperty
sub property of: is assayed by
inverse of: is an assay for the enzymatic activity of
type: TransitiveProperty
domain: GO_0003674
created by: Carrine Blank
definition: A relationship between a molecular function (x), namely the enzymatic activity being tested and an assay (y), namely an analytical investigation/test for the presence of an enzymatic activity.

is an assay for the enzymatic activity of
type: ObjectProperty
sub property of: is an assay for
type: TransitiveProperty
domain: OBI_0000070
range: GO_0003674
created by: Carrine Blank
definition: A relationship between an assay (x), namely an analytical investigation/test for the presence of an enzymatic activity, and a molecular function (y), namely the enzymatic activity being tested.

is an assay for the fermentation substrate
type: ObjectProperty
sub property of: is an assay for the metabolic substrate
inverse of: is fermentation substrate assayed by
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity used is a fermentation substrate in the designated process (generally a metabolic fermentation process deriving from a combination of enzymatic processes).

is fermentation product assayed by
type: ObjectProperty
sub property of: is metabolic product assayed by
inverse of: is an assay for the fermentation product
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a fermentation product (generally a metabolic fermentation process deriving from a combination of enzymatic processes) assayed by the diagnostic assay.

is fermentation substrate assayed by
type: ObjectProperty
sub property of: is metabolic substrate assayed by
type: TransitiveProperty
domain: chemical entity
range: OBI_0000070
created by: Carrine Blank
definition: Relationship between a chemical entity (x) and an assay (y), where the chemical entity is a fermentation substrate (generally a metabolic fermentation process deriving from a combination of enzymatic processes) being assayed by the diagnostic assay.

is assayed by
type: ObjectProperty
inverse of: is an assay for
type: TransitiveProperty
range: OBI_0000070
created by: Carrine Blank
definition: A relationship between a process, quality, cellular component, molecular function, or a chemical entity (x) and an assay (y).

is an assay for
type: ObjectProperty
type: TransitiveProperty
domain: OBI_0000070
created by: Carrine Blank
definition: A relationship between a microbiological diagnostic test (x) and a biological process, quality, cellular component, molecular function, or a chemical entity (y).

is an assay for the biological process of
type: ObjectProperty
sub property of: is an assay for
inverse of: is the biological process assayed by
type: TransitiveProperty
domain: OBI_0000070
range: GO_0008150
created by: Carrine Blank
definition: A relationship between an assay (x), namely an analytical investigation/test for the presence of a physical biological process, and a biological process (y).

is the biological process assayed by
type: ObjectProperty
sub property of: is assayed by
type: TransitiveProperty
domain: GO_0008150
range: OBI_0000070
created by: Carrine Blank
definition: A relationship between a biological process (x), and an assay (y) which is an analytical investigation/test for the presence of a physical biological process.

is an assay for the biosynthetic production of
type: ObjectProperty
sub property of: has_specified_output
inverse of: biosynthetic production is assayed by
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: A relationship between a n assay (x), namely an analytical investigation/test for the presence of a metabolic product, and a chemical entity (y).

biosynthetic production is assayed by
type: ObjectProperty
sub property of: is_specified_output_of
type: TransitiveProperty
domain: chemical entity
created by: Carrine Blank
definition: A relationship between a chemical entity (x), which is a biosynthetic product, that is assayed by an assay (y). Differentiated from 'is metabolic production of' which has the same domain and ranges, but is where an assay is used to detect a product of metabolism (i.e. energy generation).

is prokaryotic physiological quality of
type: ObjectProperty
sub property of: topObjectProperty
type: TransitiveProperty
domain: MICRO_0000484
range: MICRO_0001541
created by: Carrine Blank
definition: A relationship between a prokaryotic physiological quality (x) and a prokaryotic physiologically differentiated cell (y).

MICRO_0001220
type: ObjectProperty
sub property of: working-temp obj props
type: TransitiveProperty
created by: Carrine Blank

is an assay for the cellular component
type: ObjectProperty
sub property of: is an assay for
inverse of: is the cellular component assayed by
type: TransitiveProperty
domain: OBI_0000070
range: GO_0005575
created by: Carrine Blank
definition: A relationship between an assay (x), namely an analytical investigation/test for the presence of a physical cellular component, and a cellular component (y).

is the cellular component assayed by
type: ObjectProperty
sub property of: is assayed by
type: TransitiveProperty
domain: GO_0005575
range: OBI_0000070
created by: Carrine Blank
definition: A relationship between a cellular component (x), and an assay (y) which is an analytical investigation/test for the presence of a cellular component.

has ingredient
type: ObjectProperty
sub property of: has chemical composition
inverse of: is an ingredient of
type: TransitiveProperty
domain: Class
  union of: CHEBI_60004
  union of: OBI_0000079
  union of: OBI_0302729
range: chemical entity
definition source: Wikipedia:ingredient An ingredient is a substance that forms part of a mixture (in a general sense). For example, in cooking, recipes specify which ingredients are used to prepare a specific dish. Many commercial products contain a secret ingredient that is purported to make them better than competing products. In the pharmaceutical industry, an active ingredient is that part of a formulation that yields the effect required by the customer. National laws usually require prepared food products to display a list of ingredients, and specifically require that certain additives be listed. In most developed countries, the law requires that ingredients be listed according to their relative weight[1] in the product. If an ingredient itself consists of more than one ingredient (such as the cookie pieces which are a part of "cookies and cream" flavor ice cream), then that ingredient is listed by what percentage of the total product it occupies, with its own ingredients displayed next to it in brackets. The term constituent is often chosen when referring to the substances that constitute the tissue of living beings such as plants and people, because the word ingredient in many minds connotes a sense of human agency (that is, something that a person combines with other substances), whereas the natural products present in living beings were not added by any human agency but rather occurred naturally ("a plant doesn't have ingredients"). Thus all ingredients are constituents, but not all constituents are ingredients.
created by: Carrine Blank
definition: Relationship between a material entity (x), which is a man-made material entity such as a chemical solution or a culture medium, and a chemical entity (y), where the chemical entity forms part of a mixture of chemicals that make up the material entity.

is an ingredient of
type: ObjectProperty
sub property of: part_of
type: TransitiveProperty
domain: chemical entity
range: Class
  union of: CHEBI_60004
  union of: OBI_0000079
  union of: OBI_0302729
definition: Relationship between a chemical entity (x) and a mixture, culture medium, or chemical solution (y), where y is artificial created by human activity.
created by: Carrine Blank

has susceptibility towards the chemical
type: ObjectProperty
domain: Class
  union of: CL_0000520
  union of: GO_0005575
range: Class
  union of: chemical entity
  union of: OBI_0302729
definition: Relationship between a prokaryotic cell or cellular component (x) and a chemical solution or chemical entity (y).
created by: Carrine Blank

develops into
type: ObjectProperty
inverse of: develops_from
type: TransitiveProperty
domain: independent continuant
range: independent continuant
definition: Relationship between an independent continuant (x) and another independent continuant (y), where x develops (or transforms) into y through a developmental process.
created by: Carrine Blank

has salinity
type: ObjectProperty
sub property of: culture medium has quality
type: FunctionalProperty
domain: MICRO_0000067
range: MICRO_0001289
created by: Carrine Blank
definition: Relationship between a microbiological culture medium (x) and a salinity quality (y).

has pH
type: ObjectProperty
sub property of: culture medium has quality
type: FunctionalProperty
domain: MICRO_0000067
range: MICRO_0001380
created by: Carrine Blank
definition: Relationship between a microbiological culture medium (x) and a pH quality (y).

has redox
type: ObjectProperty
sub property of: culture medium has quality
type: FunctionalProperty
domain: MICRO_0000067
range: MICRO_0001397
created by: Carrine Blank
definition: Relationship between a microbiological culture medium (x) and a redox quality (y).

MICRO_0001304
type: ObjectProperty
sub property of: working-temp obj props
type: TransitiveProperty
created by: Carrine Blank

culture medium has quality
type: ObjectProperty
sub property of: has quality
inverse of: is quality of the culture medium
domain: MICRO_0000067
range: PATO_0000001
created by: Carrine Blank
definition: Relationship between a microbiological culture medium (x) and a quality (y).

has chemical composition
type: ObjectProperty
sub property of: has_part
type: TransitiveProperty
domain: material entity
range: material entity
created by: Carrine Blank
definition: Relationship between a material entity (x) and a material entity (y), where the material entity is a natural substance (such as a chemical entity) that has a mixture of chemical substances in it.

is an assay using the material entity
type: ObjectProperty
sub property of: has_specified_input
type: TransitiveProperty
domain: OBI_0000070
range: material entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a material entity (y), where the material entity is needed to carry out the assay.

is quality of the culture medium
type: ObjectProperty
sub property of: quality of
type: TransitiveProperty
domain: PATO_0000001
range: MICRO_0000067
created by: Carrine Blank
definition: Relationship between a quality (x), such as a pH quality, redox quality, or salinity quality, and a microbiological culture medium (y) which is an independent continuant.

Relationship between a material entity (x) and a cellular organism or environmental material (y) where the material entity is derived from the starting complex entity y.
type: ObjectProperty
sub property of: topObjectProperty
domain: chemical entity
range: material entity
created by: Carrine Blank
label: is chemical entity derived from

has cell wall
type: ObjectProperty
sub property of: has_part
type: FunctionalProperty
domain: NCBITaxon_131567
range: GO_0030312
created by: Carrine Blank
definition: Relationship between a particular cellular organism (x) and an external encapuslating structure (y).

is an assay using the cellular organism
type: ObjectProperty
sub property of: is an assay using the material entity
type: TransitiveProperty
domain: OBI_0000070
range: NCBITaxon_131567
created by: Carrine Blank
definition: Relationship between an assay (x) and cellular organisms (y), where the organism(s) is needed to carry out the assay.

uses carbon source
type: ObjectProperty
sub property of: uses chemical entity
type: TransitiveProperty
domain: Class
  union of: MICRO_0000115
  union of: MICRO_0001444
range: chemical entity
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell or prokaryotic metabolic process (x) and a chemical entity (y), where the chemical entity is a carbon source.

uses energy source
type: ObjectProperty
sub property of: topObjectProperty
type: TransitiveProperty
domain: Class
  union of: MICRO_0000115
  union of: MICRO_0001444
range: Class
  union of: chemical entity
  union of: MICRO_0001441
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell or prokaryotic metabolic process (x) and a chemical entity or sunlight (y), where the chemical entity or sunlight is a energy source.

uses electron donor
type: ObjectProperty
sub property of: uses chemical entity
type: TransitiveProperty
domain: Class
  union of: MICRO_0000115
  union of: MICRO_0001444
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell or prokaryotic metabolic process (x) and a chemical entity (y), where the chemical entity is a electron donor.

uses electron acceptor
type: ObjectProperty
sub property of: uses chemical entity
type: TransitiveProperty
domain: Class
  union of: MICRO_0000115
  union of: MICRO_0001444
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell or prokaryotic metabolic process (x) and a chemical entity (y), where the chemical entity is an electron acceptor.

working-temp obj props
type: ObjectProperty
sub property of: topObjectProperty
created by: Carrine Blank

has symmetry
type: ObjectProperty
sub property of: has spatial pattern
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000965
created by: Carrine Blank
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a symmetry quality (y).

has spatial pattern
type: ObjectProperty
sub property of: has position
domain: Class
  union of: CL_0000520
  union of: GO_0005575
  union of: MICRO_0002468
range: PATO_0000060
created by: Carrine Blank
definition: Relationship between a cellular component, prokaryotic cell or prokaryotic colony (x) and a spatial position quality (y).

contains prokaryotic metabolic process
type: ObjectProperty
sub property of: contains biological process
inverse of: is prokaryotic metabolic process occuring in
type: TransitiveProperty
domain: MICRO_0001444
range: MICRO_0000115
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell (x) and a prokaryotic metabolic process (y).

has prokaryotic physiological quality
type: ObjectProperty
sub property of: has quality
type: TransitiveProperty
domain: MICRO_0001541
range: MICRO_0000484
created by: Carrine Blank
definition: A relationship between a prokaryotic physiologically differentiated cell (x) and a prokaryotic physiological quality (y).

has measurement
type: ObjectProperty
created by: Carrine Blank
definition: xxxx

is prokaryotic metabolic process carried out in the presence of
type: ObjectProperty
sub property of: occurs in
type: TransitiveProperty
domain: MICRO_0000115
range: Class
  union of: inorganic molecular entity
  union of: CHEBI_50860
  union of: MICRO_0001441
created by: Carrine Blank
definition: A relationship between a prokaryotic metabolic process (x) and an inorganic molecular entity, an organic molecular entity or sunlight (y).

is prokaryotic metabolic process occuring in
type: ObjectProperty
sub property of: occurs in
type: TransitiveProperty
domain: MICRO_0000115
range: MICRO_0001444
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolic process (x) and a prokaryotic metabolically differentiated cell (y).

has prokaryotic metabolic quality
type: ObjectProperty
sub property of: has quality
inverse of: is prokaryotic metabolic quality of
domain: MICRO_0001444
range: MICRO_0001488
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolically differentiated cell (x) and a prokaryotic metabolic quality (y).

is prokaryotic metabolic quality of
type: ObjectProperty
sub property of: quality of
type: TransitiveProperty
domain: MICRO_0001488
range: MICRO_0001444
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolic quality (x) and a prokaryotic metabolically differentiated cell (y) which is an independent continuant.

is prokaryotic metabolic quality of a cell carrying out the process
type: ObjectProperty
inverse of: is prokaryotic metabolic process which makes a cell
type: TransitiveProperty
domain: MICRO_0001488
range: MICRO_0000115
created by: Carrine Blank
definition: A relationship between a prokaryotic metabolic quality (x) and a prokaryotic metabolic process (y).

is prokaryotic metabolic process which makes a cell
type: ObjectProperty
type: TransitiveProperty
domain: MICRO_0000115
range: MICRO_0001488
created by: Carrine Blank
definition: Relationship between a prokaryotic metabolic process (x) and a prokaryotic metabolic quality (y).

has colony margin symmetry
type: ObjectProperty
sub property of: has symmetry
domain: MICRO_0002468
range: PATO_0000965
created by: Carrine Blank
definition: Relationship between a prokaryotic colony (x) and a symmetry quality (y), pertaining specifically to the symmetry of the prokaryotic colony margin.

contains biological process
type: ObjectProperty
sub property of: contains process
domain: MICRO_0000526
range: GO_0008150
created by: Carrine Blank
definition: A relationship between a prokaryotic differentiated cell (x) and a biological process (y).

is an assay for the fermentation product
type: ObjectProperty
sub property of: is an assay for the metabolic product
type: TransitiveProperty
domain: OBI_0000070
range: chemical entity
created by: Carrine Blank
definition: Relationship between an assay (x) and a chemical entity (y), where the chemical entity is a fermentation product in the designated process (generally a metabolic fermentation process deriving from a combination of enzymatic processes).

has_specified_input
type: ObjectProperty
sub property of: has participant
inverse of: is_specified_input_of
domain: OBI_0000011
editor preferred label: has_specified_input
example of usage: see is_input_of example_of_usage
has curation status: IAO_0000122
definition: A relation between a planned process and a continuant participating in that process that is not created during the process. The presence of the continuant during the process is explicitly specified in the plan specification which the process realizes the concretization of.
editor note: 8/17/09: specified inputs of one process are not necessarily specified inputs of a larger process that it is part of. This is in contrast to how 'has participant' works.
definition editor: PERSON: Alan Ruttenberg
definition editor: PERSON: Bjoern Peters
definition editor: PERSON: Larry Hunter
definition editor: PERSON: Melanie Coutot
imported from: obi.owl

is_specified_input_of
type: ObjectProperty
sub property of: participates in
range: OBI_0000011
editor preferred label: is_specified_input_of
example of usage: some Autologous EBV(Epstein-Barr virus)-transformed B-LCL (B lymphocyte cell line) is_input_for instance of Chromum Release Assay described at https://wiki.cbil.upenn.edu/obiwiki/index.php/Chromium_Release_assay
definition: A relation between a planned process and a continuant participating in that process that is not created during the process. The presence of the continuant during the process is explicitly specified in the plan specification which the process realizes the concretization of.
definition editor: Alan Ruttenberg
definition editor: PERSON:Bjoern Peters
imported from: webService.owl

has_specified_output
type: ObjectProperty
sub property of: has participant
inverse of: is_specified_output_of
domain: OBI_0000011
editor preferred label: has_specified_output
has curation status: IAO_0000122
definition: A relation between a planned process and a continuant participating in that process. The presence of the continuant at the end of the process is explicitly specified in the objective specification which the process realizes the concretization of.
definition editor: PERSON: Alan Ruttenberg
definition editor: PERSON: Bjoern Peters
definition editor: PERSON: Larry Hunter
definition editor: PERSON: Melanie Courtot
imported from: obi.owl

is_specified_output_of
type: ObjectProperty
sub property of: participates in
range: OBI_0000011
editor preferred label: is_specified_output_of
definition: A relation between a planned process and a continuant participating in that process. The presence of the continuant at the end of the process is explicitly specified in the objective specification which the process realizes the concretization of.
definition editor: Alan Ruttenberg
definition editor: PERSON:Bjoern Peters
imported from: webService.owl

achieves_planned_objective
type: ObjectProperty

has grain
type: ObjectProperty

inheres in
type: ObjectProperty
inverse of: bearer of
editor preferred label: inheres in
example of usage: this fragility inheres in this vase
example of usage: this red color inheres in this apple
definition: a relation between a specifically dependent continuant (the dependent) and an independent continuant (the bearer), in which the dependent specifically depends on the bearer for its existence
editor note: A dependent inheres in its bearer at all times for which the dependent exists.
imported from: ro.owl
temporal interpretation: RO_0001901

bearer of
type: ObjectProperty
editor preferred label: bearer of
example of usage: this apple is bearer of this red color
example of usage: this vase is bearer of this fragility
definition: a relation between an independent continuant (the bearer) and a specifically dependent continuant (the dependent), in which the dependent specifically depends on the bearer for its existence
editor note: A bearer can have many dependents, and its dependents can exist for different periods of time, but none of its dependents can exist when the bearer does not exist.
imported from: ro.owl
temporal interpretation: RO_0001901

participates in
type: ObjectProperty
inverse of: has participant
editor preferred label: participates in
example of usage: this blood clot participates in this blood coagulation
example of usage: this input material (or this output material) participates in this process
example of usage: this investigator participates in this investigation
definition: a relation between a continuant and a process, in which the continuant is somehow involved in the process
imported from: ro.owl

has participant
type: ObjectProperty
property chain axiom: has_part
property chain axiom: BFO_0000055
property chain axiom: inheres in
editor preferred label: has participant
example of usage: this blood coagulation has participant this blood clot
example of usage: this investigation has participant this investigator
example of usage: this process has participant this input material (or this output material)
definition: a relation between a process and a continuant, in which the continuant is somehow involved in the process
editor note: Has_participant is a primitive instance-level relation between a process, a continuant, and a time at which the continuant participates in some way in the process. The relation obtains, for example, when this particular process of oxygen exchange across this particular alveolar membrane has_participant this particular sample of hemoglobin at this particular time.
imported from: ro.owl
source: http://www.obofoundry.org/ro/#OBO_REL:has_participant

quality of
type: ObjectProperty
inverse of: has quality
example of usage: this red color is a quality of this apple
definition: a relation between a quality and an independent continuant (the bearer), in which the quality specifically depends on the bearer for its existence
editor note: A quality inheres in its bearer at all times for which the quality exists.
imported from: ro.owl

has quality
type: ObjectProperty
example of usage: this apple has quality this red color
definition: a relation between an independent continuant (the bearer) and a quality, in which the quality specifically depends on the bearer for its existence
editor note: A bearer can have many qualities, and its qualities can exist for different periods of time, but none of its qualities can exist when the bearer does not exist.
imported from: ro.owl

has role
type: ObjectProperty

location of
type: ObjectProperty
inverse of: located in
type: TransitiveProperty
editor preferred label: is location of
example of usage: my head is the location of my brain
example of usage: this cage is the location of this rat
definition: a relation between two independent continuants, the location and the target, in which the target is entirely within the location
editor note: Most location relations will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime
imported from: ro.owl
temporal interpretation: RO_0001901

located in
type: ObjectProperty
type: TransitiveProperty
editor preferred label: located in
example of usage: my brain is located in my head
example of usage: this rat is located in this cage
definition: a relation between two independent continuants, the target and the location, in which the target is entirely within the location
editor note: Location as a relation between instances: The primitive instance-level relation c located_in r at t reflects the fact that each continuant is at any given time associated with exactly one spatial region, namely its exact location. Following we can use this relation to define a further instance-level location relation - not between a continuant and the region which it exactly occupies, but rather between one continuant and another. c is located in c1, in this sense, whenever the spatial region occupied by c is part_of the spatial region occupied by c1. Note that this relation comprehends both the relation of exact location between one continuant and another which obtains when r and r1 are identical (for example, when a portion of fluid exactly fills a cavity), as well as those sorts of inexact location relations which obtain, for example, between brain and head or between ovum and uterus
editor note: Most location relations will only hold at certain times, but this is difficult to specify in OWL. See https://code.google.com/p/obo-relations/wiki/ROAndTime
imported from: ro.owl
temporal interpretation: RO_0001901
source: http://www.obofoundry.org/ro/#OBO_REL:located_in

2D boundary of
type: ObjectProperty
sub property of: mereotopologically related to
inverse of: has 2D boundary
example of usage: the surface of my skin is a 2D boundary of my body
definition: a relation between a 2D immaterial entity (the boundary) and a material entity, in which the boundary delimits the material entity
editor note: A 2D boundary may have holes and gaps, but it must be a single connected entity, not an aggregate of several disconnected parts.
editor note: Although the boundary is two-dimensional, it exists in three-dimensional space and thus has a 3D shape.
imported from: ro.owl
temporal interpretation: RO_0001901

has 2D boundary
type: ObjectProperty
sub property of: mereotopologically related to
example of usage: my body has 2D boundary the surface of my skin
definition: a relation between a material entity and a 2D immaterial entity (the boundary), in which the boundary delimits the material entity
editor note: A 2D boundary may have holes and gaps, but it must be a single connected entity, not an aggregate of several disconnected parts.
editor note: Although the boundary is two-dimensional, it exists in three-dimensional space and thus has a 3D shape.
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

has synaptic terminal of
type: ObjectProperty
sub property of: overlaps
inverse of: has synaptic terminal in
definition editor: David Osumi-Sutherland
imported from: ro.owl

bounding layer of
type: ObjectProperty
sub property of: part_of
definition editor: David Osumi-Sutherland
imported from: ro.owl
in_subset: ro-eco
comment: A relationship that applies between a continuant and its outer, bounding layer. Examples include the relationship between a multicellular organism and its integument, between an animal cell and its plasma membrane, and between a membrane bound organelle and its outer/bounding membrane.

coincident with
type: ObjectProperty
sub property of: mereotopologically related to
definition: A relation that holds between two linear structures that are approximately parallel to each other for their entire length and where either the two structures are adjacent to each other or one is part of the other.
editor note: Note from NCEAS meeting: consider changing primary label
definition editor: David Osumi-Sutherland
imported from: ro.owl
in_subset: ro-eco
comment: Example: if we define region of chromosome as any subdivision of a chromosome along its long axis, then we can define a region of chromosome that contains only gene x as 'chromosome region' that coincident_with some 'gene x', where the term gene X corresponds to a genomic sequence.

has soma location
type: ObjectProperty
sub property of: overlaps
property chain axiom: part_of
has curation status: IAO_0000125
definition: Relation between a neuron and an anatomical structure that its soma is part of.
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

fasciculates with
type: ObjectProperty
sub property of: overlaps
inverse of: has fasciculating neuron projection
has curation status: IAO_0000125
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

axon synapses in
type: ObjectProperty
sub property of: has presynaptic terminal in
inverse of: has postsynaptic terminal in
property chain axiom: part_of
has curation status: IAO_0000125
definition: Relation between a neuron and some structure its axon forms (chemical) synapses in.
definition editor: Chris Mungall
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

has plasma membrane part
type: ObjectProperty
sub property of: has_part
example of usage: Every B cell[CL_0000236] has plasma membrane part some immunoglobulin complex[GO_0019814]
has curation status: IAO_0000125
definition: Holds between a cell c and a protein complex or protein p if and only if that cell has as part a plasma_membrane[GO:0005886], and that plasma membrane has p as part.
definition editor: Alexander Diehl
definition editor: Chris Mungall
definition editor: Lindsay Cowell
definition source: http://www.ncbi.nlm.nih.gov/pubmed/19243617
imported from: ro.owl
expand expression to: <http://purl.obolibrary.org/obo/BFO_0000051> some (<http://purl.obolibrary.org/obo/GO_0005886> and <http://purl.obolibrary.org/obo/BFO_0000051> some ?Y)
temporal interpretation: RO_0001901

has postsynaptic terminal in
type: ObjectProperty
sub property of: has synaptic terminal in
property chain axiom: part_of
has curation status: IAO_0000125
definition: Relation between a neuron and some structure (e.g.- a brain region) in which it receives (chemical) synaptic input.
definition editor: Chris Mungall
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

has presynaptic terminal in
type: ObjectProperty
sub property of: has synaptic terminal in
property chain axiom: part_of
has curation status: IAO_0000125
definition: Relation between a neuron and some structure (e.g.- a brain region) in which it receives (chemical) synaptic input.
imported from: ro.owl
expand expression to: <http://purl.obolibrary.org/obo/BFO_0000051> some (<http://purl.obolibrary.org/obo/GO_0042734> that <http://purl.obolibrary.org/obo/BFO_0000050> some (<http://purl.obolibrary.org/obo/GO_0045202> that <http://purl.obolibrary.org/obo/BFO_0000050> some Y?)
temporal interpretation: RO_0001901

dendrite synapsed in
type: ObjectProperty
sub property of: has postsynaptic terminal in
property chain axiom: part_of
has curation status: IAO_0000125
definition editor: Chris Mungall
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

has synaptic terminal in
type: ObjectProperty
sub property of: overlaps
property chain axiom: part_of
has curation status: IAO_0000125
definition: A general relation between a neuron and some structure in which it either chemically synapses to some target or in which it receives (chemical) synaptic input.
definition editor: David Osumi-Sutherland
imported from: ro.owl
expand expression to: <http://purl.obolibrary.org/obo/RO_0002131> some (<http://purl.obolibrary.org/obo/GO_0045202> that <http://purl.obolibrary.org/obo/BFO_0000050> some Y?)
temporal interpretation: RO_0001901

overlaps
type: ObjectProperty
sub property of: mereotopologically related to
property chain axiom: part_of
property chain axiom: has_part
has curation status: IAO_0000125
definition: x overlaps y if and only if there exists some z such that x has part z and z part of y
imported from: ro.owl
expand expression to: http://purl.obolibrary.org/obo/BFO_0000051 some (http://purl.obolibrary.org/obo/BFO_0000050 some ?Y)
temporal interpretation: RO_0001901
in_subset: ro-eco

has fasciculating neuron projection
type: ObjectProperty
sub property of: overlaps
has curation status: IAO_0000125
definition: The relation between a neuron projection bundle and a neuron projection that is fasciculated with it.
definition editor: David Osumi-Sutherland
imported from: ro.owl
temporal interpretation: RO_0001901

partially overlaps
type: ObjectProperty
sub property of: overlaps
has curation status: IAO_0000125
definition: x partially overlaps y iff there exists some z such that z is part of x and z is part of y, and it is also the case that neither x is part of y or y is part of x
editor note: We would like to include disjointness axioms with part_of and has_part, however this is not possible in OWL2 as these are non-simple properties and hence cannot appear in a disjointness axiom
imported from: ro.owl
temporal interpretation: RO_0001901
in_subset: ro-eco

connected to
type: ObjectProperty
sub property of: mereotopologically related to
property chain axiom:
  inverse of: RO_0002176
property chain axiom: RO_0002176
example of usage: a 'toe distal phalanx bone' that is connected to a 'toe medial phalanx bone' (an interphalangeal joint *connects* these two bones).
definition: a is connected to b if and only if a and b are discrete structure, and there exists some connecting structure c, such that c connects a and b
definition source: http://www.ncbi.nlm.nih.gov/pubmed/22293552
imported from: ro.owl

supplies
type: ObjectProperty
sub property of: connected to
definition: Relation between an arterial structure and another structure, where the arterial structure acts as a conduit channeling fluid, substance or energy.
editor note: Individual ontologies should provide their own constraints on this abstract relation. For example, in the realm of anatomy this should hold between an artery and an anatomical structure
definition source: http://www.ncbi.nlm.nih.gov/pubmed/20064205
imported from: ro.owl

drains
type: ObjectProperty
sub property of: connected to
definition: Relation between an collecting structure and another structure, where the collecting structure acts as a conduit channeling fluid, substance or energy away from the other structure.
editor note: Individual ontologies should provide their own constraints on this abstract relation. For example, in the realm of anatomy this should hold between a vein and an anatomical structure
definition source: http://www.ncbi.nlm.nih.gov/pubmed/20064205
imported from: ro.owl

has component
type: ObjectProperty
sub property of: has_part
has curation status: IAO_0000125
definition: w 'has component' p if w 'has part' p and w is such that it can be directly disassembled into into n parts p, p2, p3, ..., pn, where these parts are of similar type.
editor note: The definition of 'has component' is still under discussion. The challenge is in providing a definition that does not imply transitivity.
curator notes: For use in recording has_part with a cardinality constraint, because OWL does not permit cardinality constraints to be used in combination with transitive object properties. In situations where you would want to say something like 'has part exactly 5 digit, you would instead use has_component exactly 5 digit.
imported from: ro.owl
temporal interpretation: RO_0001901
in_subset: ro-eco

has phenotype
type: ObjectProperty
has curation status: IAO_0000125
definition: A relationship that holds between a biological entity and a phenotype. Here a phenotype is construed broadly as any kind of quality of an organism part, a collection of these qualities, or a change in quality or qualities (e.g. abnormally increased temperature). The subject of this relationship can be an organism (where the organism has the phenotype, i.e. the qualities inhere in parts of this organism), a genomic entity such as a gene or genotype (if modifications of the gene or the genotype causes the phenotype), or a condition such as a disease (such that if the condition inheres in an organism, then the organism has the phenotype).
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

develops_from
type: ObjectProperty
type: TransitiveProperty

capable of
type: ObjectProperty
example of usage: mechanosensory neuron capable of detection of mechanical stimulus involved in sensory perception (GO:0050974)
example of usage: osteoclast SubClassOf 'capable of' some 'bone resorption'
has curation status: IAO_0000125
definition: A relation between a material entity (such as a cell) and a process, in which the material entity has the ability to carry out the process.
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/20123131
definition source: http://www.ncbi.nlm.nih.gov/pubmed/21208450
curator notes: For compatibility with BFO, this relation has a shortcut definition in which the expression "capable of some P" expands to "bearer_of (some realized_by only P)".
imported from: ro.owl
expand expression to: RO_0000053 some (RO_0000054 only ?Y)
in_subset: ro-eco

actively participates in
type: ObjectProperty
inverse of: has active participant
has curation status: IAO_0000125
definition: x actively participates in y if and only if x participates in y and x realizes some active role
definition editor: Chris Mungall
imported from: ro.owl

has active participant
type: ObjectProperty
example of usage: 'heart development' has active participant some Shh protein
has curation status: IAO_0000125
definition: x has participant y if and only if x realizes some active role that inheres in y
editor note: This may be obsoleted and replaced by the original 'has agent' relation
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

surrounded by
type: ObjectProperty
sub property of: adjacent to
inverse of: surrounds
has curation status: IAO_0000125
definition: x surrounded_by y if and only if (1) x is adjacent to y and for every region r that is adjacent to x, r overlaps y (2) the shared boundary between x and y occupies the majority of the outermost boundary of x
definition editor: Chris Mungall
imported from: ro.owl
temporal interpretation: RO_0001901

adjacent to
type: ObjectProperty
domain: independent continuant
example of usage: A caterpillar walking on the surface of a leaf is adjacent_to the leaf, if one of the caterpillar appendages is touching the leaf. In contrast, a butterfly flying close to a flower is not considered adjacent, unless there are any touching parts.
example of usage: The epidermis layer of a vertebrate is adjacent to the dermis.
example of usage: The plasma membrane of a cell is adjacent to the cytoplasm, and also to the cell lumen which the cytoplasm occupies.
example of usage: The skin of the forelimb is adjacent to the skin of the torso if these are considered anatomical subdivisions with a defined border. Otherwise a relation such as continuous_with would be used.
has curation status: IAO_0000125
definition: x adjacent to y if and only if x and y share a boundary.
editor note: This relation acts as a join point with BSPO
definition editor: Chris Mungall
temporal interpretation: RO_0001901

Axiom
annotated source: adjacent to
annotated property: example of usage
annotated target: A caterpillar walking on the surface of a leaf is adjacent_to the leaf, if one of the caterpillar appendages is touching the leaf. In contrast, a butterfly flying close to a flower is not considered adjacent, unless there are any touching parts.

surrounds
type: ObjectProperty
sub property of: adjacent to
has curation status: IAO_0000125
definition editor: Chris Mungall
imported from: ro.owl
temporal interpretation: RO_0001901

has habitat
type: ObjectProperty
sub property of: ecologically related to
example of usage: Hydrozoa (NCBITaxon_6074) SubClassOf 'has habitat' some 'Hydrozoa habitat' where 'Hydrozoa habitat' SubClassOf overlaps some ('marine environment' (ENVO_00000569) and 'freshwater environment' (ENVO_01000306) and 'wetland' (ENVO_00000043)) and 'has part' some (freshwater (ENVO_00002011) or 'sea water' (ENVO_00002149)) -- http://eol.org/pages/1795/overview
has curation status: IAO_0000428
definition: x 'has habitat' y if and only if: x is an organism, y is a habitat, and y can sustain and allow the growth of a population of xs.
definition editor: Pier Buttigieg
IAO_0000118: adapted for living in
in_subset: ro-eco
comment: A population of xs will possess adaptations (either evolved naturally or via artifical selection) which permit it to exist and grow in y.

ecologically related to
type: ObjectProperty
definition: A relationship that is mediated in some way by the environment or environmental feature (ENVO:00002297)
definition editor: Chris Mungall
curator notes: Do not use this relation directly. It is intended as a grouping for a diverse set of relations, all involving ecological interactions
imported from: ro.owl
in_subset: ro-eco

confers advantage in
type: ObjectProperty
sub property of: ecologically related to
editor note: An experimental relation currently used to connect a feature possessed by an organism (e.g. anatomical structure, biological process, phenotype or quality) to a habitat or environment in which that feature is well suited, adapted or provides a reproductive advantage for the organism. For example, fins to an aquatic environment. Usually this will mean that the structure is adapted for this environment, but we avoid saying this directly - primitive forms of the structure may not have evolved specifically for that environment (for example, early wings were not necessarily adapted for an aerial environment). Note also that this is a statement about the general class of structures - not every instance of a limb need confer an advantage for a terrestrial environment, e.g. if the limb is vestigial.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

mereotopologically related to
type: ObjectProperty
definition: A mereological relationship or a topological relationship
definition editor: Chris Mungall
curator notes: Do not use this relation directly. It is ended as a grouping for a diverse set of relations, all involving parthood or connectivity relationships
imported from: ro.owl
temporal interpretation: RO_0001901

colocalizes with
type: ObjectProperty
sub property of: mereotopologically related to
example of usage: Clp1p relocalizes from the nucleolus to the spindle and site of cell division; i.e. it is associated transiently with the spindle pole body and the contractile ring (evidence from GFP fusion). Clp1p colocalizes_with spindle pole body (GO:0005816) and contractile ring (GO:0005826)
definition: a colocalizes_with b if and only if a is transiently or peripherally associated with b[GO].
definition editor: Chris Mungall
definition source: http://www.geneontology.org/GO.annotation.conventions.shtml#colocalizes_with
curator notes: In the context of the Gene Ontology, colocalizes_with may be used for annotating to cellular component terms[GO]
imported from: ro.owl
creator: Gene Ontology Consortium

member of
type: ObjectProperty
sub property of: part_of
inverse of: has member
example of usage: An organism that is a member of a population of organisms
definition: is member of is a mereological relation between a item and a collection.
definition source: SIO
imported from: ro.owl
temporal interpretation: RO_0001901

has member
type: ObjectProperty
type: IrreflexiveProperty
definition: has member is a mereological relation between a collection and an item.
definition source: SIO
imported from: ro.owl
temporal interpretation: RO_0001901

formed as result of
type: ObjectProperty
sub property of: participates in
definition editor: Chris Mungall
imported from: ro.owl

has dendrite location
type: ObjectProperty
sub property of: overlaps
definition editor: Chris Mungall
imported from: ro.owl
source: http://neurolex.org/wiki/Property:DendriteLocation

in branching relationship with
type: ObjectProperty
sub property of: part_of
sub property of: mereotopologically related to
has curation status: IAO_0000428
definition editor: Chris Mungall
curator notes: This relation can be used for geographic features (e.g. rivers) as well as anatomical structures (plant branches and roots, leaf veins, animal veins, arteries, nerves)
imported from: ro.owl

tributary of
type: ObjectProperty
sub property of: in branching relationship with
example of usage: Deschutes River tributary_of Columbia River
example of usage: inferior epigastric vein tributary_of external iliac vein
has curation status: IAO_0000428
definition: x tributary_of y if and only if x a channel for the flow of a substance into y, where y is larger than x. If x and y are hydrographic features, then y is the main stem of a river, or a lake or bay, but not the sea or ocean. If x and y are anatomical, then y is a vein.
definition editor: Chris Mungall
definition source: http://en.wikipedia.org/wiki/Tributary
definition source: http://www.medindia.net/glossary/venous_tributary.htm
curator notes: This relation can be used for geographic features (e.g. rivers) as well as anatomical structures (veins, arteries)
imported from: ro.owl
in_subset: ro-eco

distributary of
type: ObjectProperty
sub property of: in branching relationship with
example of usage: Deschutes River distributary_of Little Lava Lake
has curation status: IAO_0000428
definition: x distributary_of y if and only if x is capable of channeling the flow of a substance to y, where y channels less of the substance than x
definition editor: Chris Mungall
definition source: http://en.wikipedia.org/wiki/Distributary
imported from: ro.owl
in_subset: ro-eco

anabranch of
type: ObjectProperty
sub property of: distributary of
sub property of:
  inverse of: tributary of
property disjoint with: proper distributary of
property disjoint with: proper tributary of
has curation status: IAO_0000428
definition: x anabranch_of y if x is a distributary of y (i.e. it channels a from a larger flow from y) and x ultimately channels the flow back into y.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

spatially coextensive with
type: ObjectProperty
sub property of: overlaps
property chain axiom: located in
property chain axiom:
  inverse of: located in
example of usage: A lump of clay and a statue
definition: x spatially_coextensive_with y if and inly if x and y have the same location
definition editor: Chris Mungall
curator notes: This relation is added for formal completeness. It is unlikely to be used in many practical scenarios
imported from: ro.owl

branching part of
type: ObjectProperty
sub property of: part_of
sub property of: in branching relationship with
inverse of: has branching part
property chain axiom: distributary of
property chain axiom: main stem of
has curation status: IAO_0000428
definition: x is a branching part of y if and only if x is part of y and x is connected directly or indirectly to the main stem of y
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

main stem of
type: ObjectProperty
sub property of: in branching relationship with
has curation status: IAO_0000428
definition: x main_stem_of y if y is a branching structure and x is a channel that traces a linear path through y, such that x has higher capacity than any other such path.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

proper distributary of
type: ObjectProperty
sub property of: distributary of
has curation status: IAO_0000428
definition: x proper_distributary_of y iff x distributary_of y and x does not flow back into y
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

proper tributary of
type: ObjectProperty
sub property of: tributary of
has curation status: IAO_0000428
definition: x proper_tributary_of y iff x tributary_of y and x does not originate from y
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

contributes to morphology of
type: ObjectProperty
sub property of: overlaps
definition: p contributes to morphology of w if and only if a change in the morphology of p entails a change in the morphology of w. Examples: every skull contributes to morphology of the head which it is a part of. Counter-example: nuclei do not generally contribute to the morphology of the cell they are part of, as they are buffered by cytoplasm.
definition editor: Chris Mungall
imported from: ro.owl

interacts with
type: ObjectProperty
type: SymmetricProperty
definition: A relationship that holds between two entities in which the processes executed by the two entities are causally connected.
editor note: Considering relabeling as 'pairwise interacts with'
editor note: This relation and all sub-relations can be applied to either (1) pairs of entities that are interacting at any moment of time (2) populations or species of entity whose members have the disposition to interact (3) classes whose members have the disposition to interact.
definition editor: Chris Mungall
curator notes: Note that this relationship type, and sub-relationship types may be redundant with process terms from other ontologies. For example, the symbiotic relationship hierarchy parallels GO. The relations are provided as a convenient shortcut. Consider using the more expressive processual form to capture your data. In the future, these relations will be linked to their cognate processes through rules.
imported from: ro.owl
has_exact_synonym: in pairwise interaction with
in_subset: ro-eco

genetically interacts with
type: ObjectProperty
sub property of: interacts with
type: SymmetricProperty
editor note: An interaction that holds between two genetic entities (genes, alleles) through some genetic interaction (e.g. epistasis)
definition editor: Chris Mungall
imported from: ro.owl

molecularly interacts with
type: ObjectProperty
type: SymmetricProperty
definition: An interaction relationship in which the two partners are molecular entities and are executing molecular processes that are directly causally connected.
definition editor: Chris Mungall
imported from: ro.owl

biotically interacts with
type: ObjectProperty
sub property of: ecologically related to
sub property of: interacts with
type: SymmetricProperty
definition: An interaction relationship in which at least one of the partners is an organism and the other is either an organism or an abiotic entity with which the organism interacts.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

trophically interacts with
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
definition: An interaction relationship in which the partners are related via a feeding relationship.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

preys on
type: ObjectProperty
sub property of: trophically interacts with
inverse of: preyed upon by
example of usage: Baleen whale preys on krill
definition: An interaction relationship involving a predation process, where the subject consumes all or part of the target
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

symbiotically interacts with
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
type: SymmetricProperty
definition: A biotic interaction in which the two organisms live together in more or less intimate association.
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/19278549
curator notes: We follow GO and PAMGO in using 'symbiosis' as the broad term encompassing mutualism through parasitism
imported from: ro.owl
is symmetric relational form of process class: GO_0044403
in_subset: ro-eco

commensually interacts with
type: ObjectProperty
sub property of: symbiotically interacts with
definition: An interaction relationship between two organisms living together in more or less intimate association in a relationship in which one benefits and the other is unaffected (GO).
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/19278549
imported from: ro.owl
is symmetric relational form of process class: GO_0085031
in_subset: ro-eco

mutualistically interacts with
type: ObjectProperty
sub property of: symbiotically interacts with
definition: An interaction relationship between two organisms living together in more or less intimate association in a relationship in which both organisms benefit from each other (GO).
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/19278549
imported from: ro.owl
is symmetric relational form of process class: GO_0085030
in_subset: ro-eco

interacts with via parasite-host interaction
type: ObjectProperty
sub property of: symbiotically interacts with
definition: An interaction relationship between two organisms living together in more or less intimate association in a relationship in which association is disadvantageous or destructive to one of the organisms (GO).
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/19278549
curator notes: This relation groups a pair of inverse relations, parasite of and parasitized by
imported from: ro.owl
is symmetric relational form of process class: GO_0072519
in_subset: ro-eco

parasite of
type: ObjectProperty
sub property of: interacts with via parasite-host interaction
sub property of: has host
inverse of: parasitized by
example of usage: Pediculus humanus capitis parasite of human
definition editor: Chris Mungall
imported from: ro.owl
is asymmetric relational form of process class: GO_0072519
has_exact_synonym: direct parasite of
in_subset: ro-eco

parasitized by
type: ObjectProperty
sub property of: interacts with via parasite-host interaction
sub property of: host of
definition editor: Chris Mungall
imported from: ro.owl
has_exact_synonym: directly parasitized by
in_subset: ro-eco

participates in a abiotic-biotic interaction with
type: ObjectProperty
sub property of: biotically interacts with
example of usage: Porifiera attaches to substrate
definition: A biotic interaction relationship in which one partner is an organism and the other partner is inorganic. For example, the relationship between a sponge and the substrate to which is it anchored.
definition editor: Chris Mungall
imported from: ro.owl
has_related_synonym: semibiotically interacts with
in_subset: ro-eco

phosphorylates
type: ObjectProperty
sub property of: molecularly interacts with
editor note: Axiomatization to GO to be added later
definition editor: Chris Mungall
imported from: ro.owl

transmitted by
type: ObjectProperty
sub property of: ecologically related to
example of usage: all dengue disease transmitted by some mosquito
definition: A relationship that holds between a disease and organism
editor note: Add domain and range constraints
definition editor: Chris Mungall
imported from: ro.owl

host of
type: ObjectProperty
sub property of: symbiotically interacts with
definition editor: Chris Mungall
curator notes: The term host is usually used for the larger (macro) of the two members of a symbiosis (GO)
imported from: ro.owl
in_subset: ro-eco

has host
type: ObjectProperty
sub property of: symbiotically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

pollinates
type: ObjectProperty
sub property of: mutualistically interacts with
inverse of: pollinated by
example of usage: Bees pollinate Flowers
editor note: This relation is intended to be used for biotic pollination - e.g. a bee pollinating a flowering plant. Some kinds of pollination may be semibiotic - e.g. wind can have the role of pollinator. We would use a separate relation for this.
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

pollinated by
type: ObjectProperty
sub property of: mutualistically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

acquires nutrients from
type: ObjectProperty
sub property of: trophically interacts with
inverse of: provides nutrients for
definition editor: Chris Mungall
curator notes: Intended to be used when the target of the relation is not itself consumed, and does not have integral parts consumed, but provided nutrients in some other fashion.
imported from: ro.owl
in_subset: ro-eco

preyed upon by
type: ObjectProperty
sub property of: trophically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

is vector for
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
inverse of: has vector
example of usage: Anopheles is a vector for Plasmodium
definition editor: Chris Mungall
definition source: a is a vector for b if a carries and transmits an infectious pathogen b into another living organism
imported from: ro.owl
in_subset: ro-eco

has vector
type: ObjectProperty
sub property of: is vector for
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

provides nutrients for
type: ObjectProperty
sub property of: trophically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

eats
type: ObjectProperty
sub property of: trophically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

is eaten by
type: ObjectProperty
sub property of: trophically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

composed primarily of
type: ObjectProperty
sub property of: has_part
example of usage: 'otolith organ' SubClassOf 'composed primarily of' some 'calcium carbonate'
definition: x composed_primarily_of y if and only if more than half of the mass of x is made from y or units of the same type as y.
definition editor: Chris Mungall
definition source: http://www.ncbi.nlm.nih.gov/pubmed/22293552
imported from: ro.owl
temporal interpretation: RO_0001901
in_subset: ro-eco

ubiquitinates
type: ObjectProperty
sub property of: molecularly interacts with
definition: An interaction relation between x and y in which x catalyzes a reaction in which one or more ubiquitin groups are added to y
editor note: Axiomatization to GO to be added later
definition editor: Chris Mungall
imported from: ro.owl

receives input from
type: ObjectProperty
sub property of: connected to
inverse of: sends output to
editor note: See notes for inverse relation
definition editor: Chris Mungall
imported from: ro.owl

sends output to
type: ObjectProperty
sub property of: connected to
editor note: This is an exploratory relation. The label is taken from the FMA. It needs aligned with the neuron-specific relations such as has postsynaptic terminal in.
definition editor: Chris Mungall
imported from: ro.owl

determined by part of
type: ObjectProperty
sub property of: overlaps
definition: s 'determined by part of' w if and only if there exists some f such that (1) s 'determined by' f and (2) f part_of w, or f=w.
definition editor: Chris Mungall
in_subset: ro-eco

overlaps sequence of
type: ObjectProperty
sub property of: overlaps
type: SymmetricProperty
definition: x overlaps the sequence of x if and only if x has a subsequence z and z is a subsequence of y.
definition editor: Chris Mungall
cites as authority: 006650.abstract

has skeleton
type: ObjectProperty
sub property of: has_part
inverse of: skeleton of
example of usage: Forelimb SubClassOf has_skeleton some 'Forelimb skeleton'
definition: A relation between a segment or subdivision of an organism and the maximal subdivision of material entities that provides structural support for that segment or subdivision.
definition editor: Chris Mungall
curator notes: The skeleton of a structure may be a true skeleton (for example, the bony skeleton of a hand) or any kind of support framework (the hydrostatic skeleton of a sea star, the exoskeleton of an insect, the cytoskeleton of a cell).
imported from: ro.owl

hyperparasite of
type: ObjectProperty
sub property of: has host
inverse of: hyperparasitized by
property chain axiom: parasite of
definition: x is a hyperparasite of y iff x is a parasite of a parasite of the target organism y
editor note: Note that parasite-of is a diret relationship, so hyperparasite-of is not considered a sub-relation, even though hyperparasitism can be considered a form of parasitism
definition editor: Chris Mungall
definition source: http://eol.org/schema/terms/hyperparasitoidOf
definition source: https://en.wikipedia.org/wiki/Hyperparasite
imported from: ro.owl
has_related_synonym: epiparasite of
has_related_synonym: hyperparasitoid of
in_subset: ro-eco

hyperparasitized by
type: ObjectProperty
sub property of: host of
property chain axiom: parasitized by
definition editor: Chris Mungall
imported from: ro.owl
has_related_synonym: has epiparasite
has_related_synonym: has hyperparasite
has_related_synonym: hyperparasitoidized by
in_subset: ro-eco

allelopath of
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
definition editor: Chris Mungall
definition source: http://en.wikipedia.org/wiki/Allelopathy
imported from: ro.owl
in_subset: ro-eco
see also: x is an allelopath of y iff xis an organism produces one or more biochemicals that influence the growth, survival, and reproduction of y

pathogen of
type: ObjectProperty
sub property of: has host
inverse of: has pathogen
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

has pathogen
type: ObjectProperty
sub property of: host of
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

has branching part
type: ObjectProperty
sub property of: in branching relationship with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

conduit for
type: ObjectProperty
sub property of: overlaps
definition: x is a conduit for y iff y overlaps through the lumen_of of x, and y has parts on either side of the lumen of x.
definition editor: Chris Mungall
definition source: UBERON:cjm
curator notes: This relation holds between a thing with a 'conduit' (e.g. a bone foramen) and a 'conduee' (for example, a nerve) such that at the time the relationship holds, the conduee has two ends sticking out either end of the conduit. It should therefore note be used for objects that move through the conduit but whose spatial extent does not span the passage. For example, it would not be used for a mountain that contains a long tunnel through which trains pass. Nor would we use it for a digestive tract and objects such as food that pass through.
imported from: ro.owl
in_subset: ro-eco

lumen of
type: ObjectProperty
sub property of: part_of
definition: x lumen_of y iff x is the space or substance that is part of y and does not cross any of the inner membranes or boundaries of y that is maximal with respect to the volume of the convex hull.
definition editor: Chris Mungall
definition source: GOC:cjm
imported from: ro.owl
in_subset: ro-eco

luminal space of
type: ObjectProperty
sub property of: lumen of
definition: s is luminal space of x iff s is lumen_of x and s is an immaterial entity
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

participates in a biotic-biotic interaction with
type: ObjectProperty
sub property of: biotically interacts with
definition editor: Chris Mungall
imported from: ro.owl
in_subset: ro-eco

skeleton of
type: ObjectProperty
sub property of: part_of
domain: CARO_0000003
definition: inverse of has skeleton
definition editor: Chris Mungall
in_subset: RO_0002259

visits
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
inverse of: visited by
imported from: ro.owl

visited by
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
imported from: ro.owl

visits flowers of
type: ObjectProperty
sub property of: visits
inverse of: has flowers visited by
imported from: ro.owl

has flowers visited by
type: ObjectProperty
sub property of: visited by
imported from: ro.owl

lays eggs in
type: ObjectProperty
sub property of: parasite of
sub property of: visits
inverse of: has eggs laid in by
imported from: ro.owl

has eggs laid in by
type: ObjectProperty
sub property of: parasitized by
sub property of: visited by
imported from: ro.owl

kills
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
inverse of: is killed by
definition source: https://github.com/jhpoelen/eol-globi-data/issues/143
imported from: ro.owl

is killed by
type: ObjectProperty
sub property of: participates in a biotic-biotic interaction with
imported from: ro.owl

ectoparasite of
type: ObjectProperty
sub property of: parasite of
inverse of: has ectoparasite
definition: A sub-relation of parasite-of in which the parasite lives on or in the integumental system of the host
definition source: Types
imported from: ro.owl

has ectoparasite
type: ObjectProperty
sub property of: parasitized by
imported from: ro.owl

endoparasite of
type: ObjectProperty
sub property of: parasite of
inverse of: has endoparasite
definition source: Types
definition source: A sub-relation of parasite-of in which the parasite lives inside the host, beneath the integumental system
imported from: ro.owl
has_related_synonym: lives inside of

has endoparasite
type: ObjectProperty
sub property of: parasitized by
imported from: ro.owl

mesoparasite of
type: ObjectProperty
sub property of: parasite of
inverse of: has mesoparasite
definition: A sub-relation of parasite-of in which the parasite is partially an endoparasite and partially an ectoparasite
imported from: ro.owl

has mesoparasite
type: ObjectProperty
sub property of: parasitized by
imported from: ro.owl

intercellular endoparasite of
type: ObjectProperty
sub property of: endoparasite of
inverse of: has intercellular endoparasite
definition: A sub-relation of endoparasite-of in which the parasite inhabits the spaces between host cells.
definition source: Types
imported from: ro.owl

has intercellular endoparasite
type: ObjectProperty
sub property of: has endoparasite
imported from: ro.owl

intracellular endoparasite of
type: ObjectProperty
sub property of: endoparasite of
inverse of: has intracellular endoparasite
definition: A sub-relation of endoparasite-of in which the parasite inhabits host cells.
definition source: Types
imported from: ro.owl

has intracellular endoparasite
type: ObjectProperty
sub property of: has endoparasite
imported from: ro.owl

produces
type: ObjectProperty
inverse of: produced by
has curation status: IAO_0000125
definition: a produces b if some process that occurs_in a has_output b, where a and b are material entities. Examples: hybridoma cell line produces monoclonal antibody reagent; chondroblast produces avascular GAG-rich matrix.
definition editor: Melissa Haendel
imported from: ro.owl
in_subset: ro-eco
comment: Note that this definition doesn't quite distinguish the output of a transformation process from a production process, which is related to the identity/granularity issue.

produced by
type: ObjectProperty
has curation status: IAO_0000125
definition: a produced_by b iff some process that occurs_in b has_output a.
definition editor: Melissa Haendel
imported from: ro.owl
in_subset: ro-eco

has functional parent
type: ObjectProperty

has parent hydride
type: ObjectProperty

is conjugate acid of
type: ObjectProperty

is conjugate base of
type: ObjectProperty

is enantiomer of
type: ObjectProperty

is tautomer of
type: ObjectProperty
type: TransitiveProperty

regional_part_of
type: ObjectProperty

output_of
type: ObjectProperty

has measurement value
type: DatatypeProperty
type: FunctionalProperty
range: float
imported from: iao.owl

has sodium chloride percentage of
type: DatatypeProperty
created by: Carrine Blank
definition: Describes the percentage of sodium chloride concentration in which an organism is capable of growth.

has cell width
type: DatatypeProperty

has pH value
type: DatatypeProperty
type: FunctionalProperty
created by: Carrine Blank
definition: Describes the pH (hydrogen ion concentration) in which an organism is capable of growth.

Chemical Ingredients [Chemical/Ingredient]
type: Class
subclass of: chemical entity
display name: Chemical Ingredients
NUI: N0000000002
rx norm CUI: 991181
UMLS CUI: C0085993
imported from: NDF-RT.owl

Carbohydrates [Chemical/Ingredient]
type: Class
subclass of: Chemical Ingredients [Chemical/Ingredient]
display name: Carbohydrates
me SH CUI: M0003360
me SH DUI: D002241
me SH definition: The largest class of organic compounds, including STARCH; GLYCOGEN; CELLULOSE; POLYSACCHARIDES; and simple MONOSACCHARIDES. Carbohydrates are composed of carbon, hydrogen, and oxygen in a ratio of Cn(H2O)n.
me SH name: Carbohydrates
NUI: N0000005723
rx norm CUI: 2028
UMLS CUI: C0007004
imported from: NDF-RT.owl

Peptide Hydrolases [Chemical/Ingredient]
type: Class
subclass of: Hydrolases [Chemical/Ingredient]
display name: Peptide Hydrolases
me SH CUI: M0016225
me SH DUI: D010447
me SH definition: Hydrolases that specifically cleave the peptide bonds found in PROTEINS and PEPTIDES. Examples of sub-subclasses for this group include EXOPEPTIDASES and ENDOPEPTIDASES.
me SH name: Peptide Hydrolases
NUI: N0000005793
rx norm CUI: 8028
rx norm name: Peptide Hydrolases
synonym: Esteroproteases
synonym: Peptidases
synonym: Proteases
synonym: Proteinases
synonym: Proteolytic Enzymes
UMLS CUI: C0030940
imported from: NDF-RT.owl

Endopeptidases [Chemical/Ingredient]
type: Class
subclass of: Peptide Hydrolases [Chemical/Ingredient]
display name: Endopeptidases
me SH CUI: M0016230
me SH DUI: D010450
me SH definition: A subclass of PEPTIDE HYDROLASES that catalyze the internal cleavage of PEPTIDES or PROTEINS.
me SH name: Endopeptidases
NUI: N0000005810
rx norm CUI: 8031
rx norm name: Endopeptidases
synonym: Peptide Peptidohydrolases
UMLS CUI: C0030946
imported from: NDF-RT.owl

Proteins [Chemical/Ingredient]
type: Class
subclass of: Chemical Ingredients [Chemical/Ingredient]
display name: Proteins
me SH CUI: M0017890
me SH DUI: D011506
me SH definition: Linear POLYPEPTIDES that are synthesized on RIBOSOMES and may be further modified, crosslinked, cleaved, or assembled into complex proteins with several subunits. The specific sequence of AMINO ACIDS determines the shape the polypeptide will take, during PROTEIN FOLDING, and the function of the protein.
me SH name: Proteins
NUI: N0000005817
rx norm CUI: 8859
rx norm name: Proteins
UMLS CUI: C0033684
imported from: NDF-RT.owl

Charcoal [Chemical/Ingredient]
type: Class
subclass of: Carbon [Chemical/Ingredient]
display name: Charcoal
me SH CUI: M0003993
me SH DUI: D002606
me SH definition: An amorphous form of carbon prepared from the incomplete combustion of animal or vegetable matter, e.g., wood. The activated form of charcoal is used in the treatment of poisoning. (Grant & Hackh's Chemical Dictionary, 5th ed)
me SH name: Charcoal
NUI: N0000005865
rx norm CUI: 2296
rx norm name: Charcoal
UMLS CUI: C0007955
imported from: NDF-RT.owl

Gelatin [Chemical/Ingredient]
type: Class
subclass of: Scleroproteins [Chemical/Ingredient]
display name: Gelatin
me SH CUI: M0009052
me SH DUI: D005780
me SH definition: A product formed from skin, white connective tissue, or bone COLLAGEN. It is used as a protein food adjuvant, plasma substitute, hemostatic, suspending agent in pharmaceutical preparations, and in the manufacturing of capsules and suppositories.
me SH name: Gelatin
NUI: N0000006389
rx norm CUI: 4716
rx norm name: Gelatin
synonym: Gelatins
UMLS CUI: C0017237
imported from: NDF-RT.owl

Collagenases [Chemical/Ingredient]
type: Class
subclass of: Metalloendopeptidases [Chemical/Ingredient]
display name: Collagenases
me SH CUI: M0026363
me SH DUI: D017364
me SH definition: Enzymes that catalyze the degradation of collagen by acting on the peptide bonds.
me SH name: Collagenases
NUI: N0000006395
rx norm CUI: 58939
rx norm name: COLLAGENASE
synonym: Collagen Peptidase
synonym: Collagen-Degrading Enzyme
synonym: Collagenase
UMLS CUI: C0162745
imported from: NDF-RT.owl

guar gum [Chemical/Ingredient]
type: Class
subclass of: Galactans [Chemical/Ingredient]
display name: guar gum
me SH CUI: M0051358
me SH DUI: C007894
me SH name: guar gum
NUI: N0000006500
rx norm CUI: 26344
rx norm name: guar gum
synonym: guar flour
synonym: guaran
synonym: gum guar
UMLS CUI: C0061996
imported from: NDF-RT.owl

Agar [Chemical/Ingredient]
type: Class
subclass of: Galactans [Chemical/Ingredient]
display name: Agar
me SH CUI: M0000553
me SH DUI: D000362
me SH definition: A complex sulfated polymer of galactose units, extracted from Gelidium cartilagineum, Gracilaria confervoides, and related red algae. It is used as a gel in the preparation of solid culture media for microorganisms, as a bulk laxative, in making emulsions, and as a supporting medium for immunodiffusion and immunoelectrophoresis.
me SH name: Agar
NUI: N0000006609
rx norm CUI: 397
rx norm name: Agar
UMLS CUI: C0001771
imported from: NDF-RT.owl

Caseins [Chemical/Ingredient]
type: Class
subclass of: Proteins [Chemical/Ingredient]
subclass of: Dietary Proteins [Chemical/Ingredient]
display name: Caseins
me SH CUI: M0003590
me SH DUI: D002364
me SH definition: A mixture of related phosphoproteins occurring in milk and cheese. The group is characterized as one of the most nutritive milk proteins, containing all of the common amino acids and rich in the essential ones.
me SH name: Caseins
NUI: N0000006768
rx norm CUI: 2126
synonym: Casein
UMLS CUI: C0007332
imported from: NDF-RT.owl

Catalase [Chemical/Ingredient]
type: Class
subclass of: Peroxidases [Chemical/Ingredient]
display name: Catalase
me SH CUI: M0003613
me SH DUI: D002374
me SH definition: An oxidoreductase that catalyzes the conversion of HYDROGEN PEROXIDE to water and oxygen. It is present in many animal cells. A deficiency of this enzyme results in ACATALASIA.
me SH name: Catalase
NUI: N0000006796
rx norm CUI: 2133
rx norm name: CATALASE
UMLS CUI: C0007367
imported from: NDF-RT.owl

Chymotrypsin [Chemical/Ingredient]
type: Class
subclass of: Serine Endopeptidases [Chemical/Ingredient]
display name: Chymotrypsin
me SH CUI: M0004462
me SH DUI: D002918
me SH definition: A serine endopeptidase secreted by the pancreas as its zymogen, CHYMOTRYPSINOGEN and carried in the pancreatic juice to the duodenum where it is activated by TRYPSIN. It selectively cleaves aromatic amino acids on the carboxyl side.
me SH name: Chymotrypsin
NUI: N0000006979
rx norm CUI: 2530
rx norm name: CHYMOTRYPSIN
UMLS CUI: C0008742
imported from: NDF-RT.owl

Trypsin [Chemical/Ingredient]
type: Class
subclass of: Serine Endopeptidases [Chemical/Ingredient]
display name: Trypsin
me SH CUI: M0022078
me SH DUI: D014357
me SH definition: A serine endopeptidase that is formed from TRYPSINOGEN in the pancreas. It is converted into its active form by ENTEROPEPTIDASE in the small intestine. It catalyzes hydrolysis of the carboxyl group of either arginine or lysine. EC 3.4.21.4.
me SH name: Trypsin
NUI: N0000007037
rx norm CUI: 10890
rx norm name: TRYPSIN
synonym: Tripcellim
UMLS CUI: C0041236
imported from: NDF-RT.owl

Carbon [Chemical/Ingredient]
type: Class
subclass of: Chemical Ingredients [Chemical/Ingredient]
display name: Carbon
me SH CUI: M0003365
me SH DUI: D002244
me SH definition: A nonmetallic element with atomic symbol C, atomic number 6, and atomic weight [12.0096; 12.0116]. It may occur as several different allotropes including DIAMOND; CHARCOAL; and GRAPHITE; and as SOOT from incompletely burned fuel.
me SH name: Carbon
NUI: N0000007500
rx norm CUI: 2031
UMLS CUI: C0007009
imported from: NDF-RT.owl

Dietary Proteins [Chemical/Ingredient]
type: Class
subclass of: Proteins [Chemical/Ingredient]
display name: Dietary Proteins
me SH CUI: M0006342
me SH DUI: D004044
me SH definition: Proteins obtained from foods. They are the main source of the ESSENTIAL AMINO ACIDS.
me SH name: Dietary Proteins
NUI: N0000007512
rx norm CUI: 3380
synonym: Proteins, Dietary
UMLS CUI: C0012177
imported from: NDF-RT.owl

Scleroproteins [Chemical/Ingredient]
type: Class
subclass of: Proteins [Chemical/Ingredient]
display name: Scleroproteins
me SH CUI: M0019544
me SH DUI: D012596
me SH definition: Simple proteins characterized by their insolubility and fibrous structure. Within the body, they perform a supportive or protective function.
me SH name: Scleroproteins
NUI: N0000007765
rx norm CUI: 9596
synonym: Fibrous Proteins
UMLS CUI: C0036425
imported from: NDF-RT.owl

Galactans [Chemical/Ingredient]
type: Class
subclass of: Polysaccharides [Chemical/Ingredient]
display name: Galactans
me SH CUI: M0008933
me SH DUI: D005685
me SH definition: Polysaccharides composed of repeating galactose units. They can consist of branched or unbranched chains in any linkages.
me SH name: Galactans
NUI: N0000007785
rx norm CUI: 4622
synonym: Polygalactoses
UMLS CUI: C0016932
imported from: NDF-RT.owl

Polysaccharides [Chemical/Ingredient]
type: Class
subclass of: Carbohydrates [Chemical/Ingredient]
display name: Polysaccharides
me SH CUI: M0017249
me SH DUI: D011134
me SH name: Polysaccharides
NUI: N0000007837
rx norm CUI: 8556
rx norm name: Polysaccharides
synonym: Glycans
UMLS CUI: C0032594
imported from: NDF-RT.owl

Serine Endopeptidases [Chemical/Ingredient]
type: Class
subclass of: Endopeptidases [Chemical/Ingredient]
subclass of: Serine Proteases [Chemical/Ingredient]
display name: Serine Endopeptidases
me SH CUI: M0019678
me SH DUI: D012697
me SH definition: Any member of the group of ENDOPEPTIDASES containing at the active site a serine residue involved in catalysis.
me SH name: Serine Endopeptidases
NUI: N0000007945
rx norm CUI: 9677
UMLS CUI: C0036734
imported from: NDF-RT.owl

Hydrolases [Chemical/Ingredient]
type: Class
subclass of: Enzymes [Chemical/Ingredient]
display name: Hydrolases
me SH CUI: M0010728
me SH DUI: D006867
me SH definition: Any member of the class of enzymes that catalyze the cleavage of the substrate and the addition of water to the resulting molecules, e.g., ESTERASES, glycosidases (GLYCOSIDE HYDROLASES), lipases, NUCLEOTIDASES, peptidases (PEPTIDE HYDROLASES), and phosphatases (PHOSPHORIC MONOESTER HYDROLASES). EC 3.
me SH name: Hydrolases
NUI: N0000007978
rx norm CUI: 5505
UMLS CUI: C0020289
imported from: NDF-RT.owl

Peroxidases [Chemical/Ingredient]
type: Class
subclass of: Oxidoreductases [Chemical/Ingredient]
display name: Peroxidases
me SH CUI: M0016376
me SH DUI: D010544
me SH name: Peroxidases
NUI: N0000008022
rx norm CUI: 8074
UMLS CUI: C0031179
imported from: NDF-RT.owl

Oxidoreductases [Chemical/Ingredient]
type: Class
subclass of: Enzymes [Chemical/Ingredient]
display name: Oxidoreductases
me SH CUI: M0015649
me SH DUI: D010088
me SH definition: The class of all enzymes catalyzing oxidoreduction reactions. The substrate that is oxidized is regarded as a hydrogen donor. The systematic name is based on donor:acceptor oxidoreductase. The recommended name will be dehydrogenase, wherever this is possible; as an alternative, reductase can be used. Oxidase is only used in cases where O2 is the acceptor. (Enzyme Nomenclature, 1992, p9)
me SH name: Oxidoreductases
NUI: N0000008209
rx norm CUI: 7794
synonym: Dehydrogenase
synonym: Dehydrogenases
synonym: Reductase
synonym: Reductases
UMLS CUI: C0030016
imported from: NDF-RT.owl

Enzymes [Chemical/Ingredient]
type: Class
subclass of: Enzymes and Coenzymes [Chemical/Ingredient]
display name: Enzymes
me SH CUI: M0007528
me SH DUI: D004798
me SH definition: Biological molecules that possess catalytic activity. They may occur naturally or be synthetically created. Enzymes are usually proteins, however CATALYTIC RNA and CATALYTIC DNA molecules have also been identified.
me SH name: Enzymes
NUI: N0000008262
rx norm CUI: 3960
synonym: Biocatalysts
UMLS CUI: C0014442
imported from: NDF-RT.owl

Metalloendopeptidases [Chemical/Ingredient]
type: Class
subclass of: Peptide Hydrolases [Chemical/Ingredient]
subclass of: Endopeptidases [Chemical/Ingredient]
display name: Metalloendopeptidases
me SH CUI: M0013502
me SH DUI: D008666
me SH definition: ENDOPEPTIDASES which use a metal such as ZINC in the catalytic mechanism.
me SH name: Metalloendopeptidases
NUI: N0000011381
rx norm CUI: 465078
synonym: Metallo-Endoproteinases
synonym: Metalloendopeptidase
UMLS CUI: C1442934
imported from: NDF-RT.owl

Enzymes and Coenzymes [Chemical/Ingredient]
type: Class
subclass of: Chemical Ingredients [Chemical/Ingredient]
display name: Enzymes and Coenzymes
me SH CUI: M0449275
me SH DUI: D045762
me SH definition: Biological catalysts and their cofactors.
me SH name: Enzymes and Coenzymes
NUI: N0000011388
rx norm CUI: 382397
UMLS CUI: C1258127
imported from: NDF-RT.owl

Thermolysin [Chemical/Ingredient]
type: Class
subclass of: Metalloendopeptidases [Chemical/Ingredient]
display name: Thermolysin
me SH CUI: M0021305
me SH DUI: D013820
me SH definition: A thermostable extracellular metalloendopeptidase containing four calcium ions. (Enzyme Nomenclature, 1992) 3.4.24.27.
me SH name: Thermolysin
NUI: N0000167539
rx norm CUI: 10445
synonym: Bacillus thermoproteolyticus neutral proteinase
UMLS CUI: C0039815
imported from: NDF-RT.owl

Gelatinases [Chemical/Ingredient]
type: Class
subclass of: Metalloendopeptidases [Chemical/Ingredient]
display name: Gelatinases
me SH CUI: M0027289
me SH DUI: D018093
me SH definition: A class of enzymes that catalyzes the degradation of gelatin by acting on the peptide bonds. EC 3.4.24.-.
me SH name: Gelatinases
NUI: N0000167541
rx norm CUI: 67139
synonym: Gelatinase
UMLS CUI: C0206528
imported from: NDF-RT.owl

Microbial Collagenase [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
display name: Microbial Collagenase
me SH CUI: M0004633
me SH DUI: D003012
me SH definition: A metalloproteinase which degrades helical regions of native collagen to small fragments. Preferred cleavage is -Gly in the sequence -Pro-Xaa-Gly-Pro-. Six forms (or 2 classes) have been isolated from Clostridium histolyticum that are immunologically cross-reactive but possess different sequences and different specificities. Other variants have been isolated from Bacillus cereus, Empedobacter collagenolyticum, Pseudomonas marinoglutinosa, and species of Vibrio and Streptomyces. EC 3.4.24.3.
me SH name: Microbial Collagenase
NUI: N0000167542
rx norm CUI: 898492
rx norm name: collagenase Clostridium histolyticum
synonym: Clostridiopeptidase A
synonym: Clostridium histolyticum Collagenase
synonym: Collagenase, Microbial
synonym: Collalysine
synonym: Nucleolysin
UMLS CUI: C0009053
imported from: NDF-RT.owl

Matrix Metalloproteinase 2 [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
subclass of: Gelatinases [Chemical/Ingredient]
display name: Matrix Metalloproteinase 2
me SH CUI: M0328128
me SH DUI: D020778
me SH definition: A secreted endopeptidase homologous with INTERSTITIAL COLLAGENASE, but which possesses an additional fibronectin-like domain.
me SH name: Matrix Metalloproteinase 2
NUI: N0000167545
rx norm CUI: 61702
synonym: 72-kDa Gelatinase
synonym: 72-kDa Type IV Collagenase
synonym: Gelatinase A
synonym: MMP-2 Metalloproteinase
synonym: MMP2 Metalloproteinase
synonym: Matrix Metalloproteinase-2
UMLS CUI: C0172537
imported from: NDF-RT.owl

Matrix Metalloproteinase 9 [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
subclass of: Gelatinases [Chemical/Ingredient]
display name: Matrix Metalloproteinase 9
me SH CUI: M0170326
me SH DUI: D020780
me SH definition: An endopeptidase that is structurally similar to MATRIX METALLOPROTEINASE 2. It degrades GELATIN types I and V; COLLAGEN TYPE IV; and COLLAGEN TYPE V.
me SH name: Matrix Metalloproteinase 9
NUI: N0000167547
rx norm CUI: 60176
synonym: 92-kDa Gelatinase
synonym: 92-kDa Type IV Collagenase
synonym: Gelatinase B
synonym: MMP-9 Metalloproteinase
synonym: MMP9 Metalloproteinase
synonym: Matrix Metalloproteinase-9
UMLS CUI: C0165519
imported from: NDF-RT.owl

Matrix Metalloproteinase 1 [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
display name: Matrix Metalloproteinase 1
me SH CUI: M0188742
me SH DUI: D020781
me SH definition: A member of the metalloproteinase family of enzymes that is principally responsible for cleaving FIBRILLAR COLLAGEN. It can degrade interstitial collagens, types I, II and III.
me SH name: Matrix Metalloproteinase 1
NUI: N0000167549
rx norm CUI: 52433
synonym: Interstitial Collagenase
synonym: MMP-1 Metalloproteinase
synonym: MMP1 Metalloproteinase
synonym: Matrix Metalloproteinase-1
UMLS CUI: C0127082
imported from: NDF-RT.owl

Matrix Metalloproteinase 8 [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
display name: Matrix Metalloproteinase 8
me SH CUI: M0206959
me SH DUI: D020784
me SH definition: A member of the MATRIX METALLOPROTEINASES that cleaves triple-helical COLLAGEN types I, II, and III.
me SH name: Matrix Metalloproteinase 8
NUI: N0000167550
rx norm CUI: 61784
synonym: Collagenase-2
synonym: Fibroblast Collagenase
synonym: MMP-8 Metalloproteinase
synonym: MMP8 Metalloproteinase
synonym: Matrix Metalloproteinase-8
synonym: Neutrophil Collagenase
UMLS CUI: C0172956
imported from: NDF-RT.owl

Matrix Metalloproteinase 13 [Chemical/Ingredient]
type: Class
subclass of: Collagenases [Chemical/Ingredient]
display name: Matrix Metalloproteinase 13
me SH CUI: M0232202
me SH DUI: D053509
me SH definition: A secreted matrix metalloproteinase that plays a physiological role in the degradation of extracellular matrix found in skeletal tissues. It is synthesized as an inactive precursor that is activated by the proteolytic cleavage of its N-terminal propeptide.
me SH name: Matrix Metalloproteinase 13
NUI: N0000175151
rx norm CUI: 76677
synonym: Collagenase 3
synonym: Collagenase-3
synonym: MMP-13 Metalloproteinase
synonym: MMP13 Metalloproteinase
synonym: Matrix Metalloproteinase-13
UMLS CUI: C0255672
imported from: NDF-RT.owl

Activated Charcoal [Chemical/Ingredient]
type: Class
subclass of: Charcoal [Chemical/Ingredient]
display name: Activated Charcoal
me SH CUI: M0003992
me SH DUI: D002606
me SH name: Activated Charcoal
NUI: N0000178878
rx norm CUI: 272
rx norm name: Activated Charcoal
UMLS CUI: C0001275
imported from: NDF-RT.owl

Serine Proteases [Chemical/Ingredient]
type: Class
subclass of: Peptide Hydrolases [Chemical/Ingredient]
display name: Serine Proteases
me SH CUI: M0534113
me SH DUI: D057057
me SH definition: Peptide hydrolases that contain at the active site a SERINE residue involved in catalysis.
me SH name: Serine Proteases
NUI: N0000180271
rx norm CUI: 868589
synonym: Serine Protease
synonym: Serine Protein Hydrolases
synonym: Serine Proteinase
synonym: Serine Proteinases
UMLS CUI: C2717971
imported from: NDF-RT.owl

entity
type: Class
BFO OWL specification label: entity
BFO CLIF specification label: Entity
example of usage: Julius Caesar
example of usage: Verdi’s Requiem
example of usage: the Second World War
example of usage: your body mass index
editor note: BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81
editor note: Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf
imported from: bfo.owl
elucidation: An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001])

continuant
type: Class
subclass of: entity
BFO OWL specification label: continuant
BFO CLIF specification label: Continuant
editor note: BFO 2 Reference: Continuant entities are entities which can be sliced to yield parts only along the spatial dimension, yielding for example the parts of your table which we call its legs, its top, its nails. ‘My desk stretches from the window to the door. It has spatial parts, and can be sliced (in space) in two. With respect to time, however, a thing is a continuant.’ [60, p. 240
editor note: Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants
imported from: bfo.owl
elucidation: 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])
has associated axiom(nl): 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])
has associated axiom(nl): 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])
has associated axiom(nl): 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])
has associated axiom(fol): (forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002]
has associated axiom(fol): (forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001]
has associated axiom(fol): (forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002]
has associated axiom(fol): (forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002]

occurrent
type: Class
subclass of: entity
BFO OWL specification label: occurrent
BFO CLIF specification label: Occurrent
editor note: BFO 2 Reference: every occurrent that is not a temporal or spatiotemporal region is s-dependent on some independent continuant that is not a spatial region
editor note: BFO 2 Reference: s-dependence obtains between every process and its participants in the sense that, as a matter of necessity, this process could not have existed unless these or those participants existed also. A process may have a succession of participants at different phases of its unfolding. Thus there may be different players on the field at different times during the course of a football game; but the process which is the entire game s-depends_on all of these players nonetheless. Some temporal parts of this process will s-depend_on on only some of the players.
editor note: Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process.
editor note: Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame.
imported from: bfo.owl
elucidation: 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])
has associated axiom(nl): Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001])
has associated axiom(nl): b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001])
has associated axiom(fol): (forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001]
has associated axiom(fol): (forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001]

independent continuant
type: Class
subclass of: continuant
BFO OWL specification label: ic
BFO CLIF specification label: IndependentContinuant
example of usage: a chair
example of usage: a heart
example of usage: a leg
example of usage: a molecule
example of usage: a spatial region
example of usage: an atom
example of usage: an orchestra.
example of usage: an organism
example of usage: the bottom right portion of a human torso
example of usage: the interior of your mouth
definition: 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])
imported from: bfo.owl
has associated axiom(nl): 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])
has associated axiom(nl): 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])
has associated axiom(fol): (forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001]
has associated axiom(fol): (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]
has associated axiom(fol): (iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002]

process
type: Class
subclass of: occurrent
BFO OWL specification label: process
BFO CLIF specification label: Process
example of usage: a process of cell-division, \ a beating of the heart
example of usage: a process of meiosis
example of usage: a process of sleeping
example of usage: the course of a disease
example of usage: the flight of a bird
example of usage: the life of an organism
example of usage: your process of aging.
definition: 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])
editor note: BFO 2 Reference: The realm of occurrents is less pervasively marked by the presence of natural units than is the case in the realm of independent continuants. Thus there is here no counterpart of ‘object’. In BFO 1.0 ‘process’ served as such a counterpart. In BFO 2.0 ‘process’ is, rather, the occurrent counterpart of ‘material entity’. Those natural – as contrasted with engineered, which here means: deliberately executed – units which do exist in the realm of occurrents are typically either parasitic on the existence of natural units on the continuant side, or they are fiat in nature. Thus we can count lives; we can count football games; we can count chemical reactions performed in experiments or in chemical manufacturing. We cannot count the processes taking place, for instance, in an episode of insect mating behavior.Even where natural units are identifiable, for example cycles in a cyclical process such as the beating of a heart or an organism’s sleep/wake cycle, the processes in question form a sequence with no discontinuities (temporal gaps) of the sort that we find for instance where billiard balls or zebrafish or planets are separated by clear spatial gaps. Lives of organisms are process units, but they too unfold in a continuous series from other, prior processes such as fertilization, and they unfold in turn in continuous series of post-life processes such as post-mortem decay. Clear examples of boundaries of processes are almost always of the fiat sort (midnight, a time of death as declared in an operating theater or on a death certificate, the initiation of a state of war)
imported from: bfo.owl
has associated axiom(fol): (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]

realizable entity
type: Class
subclass of: specifically dependent continuant
BFO OWL specification label: realizable
BFO CLIF specification label: RealizableEntity
example of usage: the disposition of this piece of metal to conduct electricity.
example of usage: the disposition of your blood to coagulate
example of usage: the function of your reproductive organs
example of usage: the role of being a doctor
example of usage: the role of this boundary to delineate where Utah and Colorado meet
imported from: bfo.owl
elucidation: 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])
has associated axiom(nl): All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002])
has associated axiom(fol): (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]
has associated axiom(fol): (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]

specifically dependent continuant
type: Class
subclass of: continuant
BFO OWL specification label: sdc
BFO CLIF specification label: SpecificallyDependentContinuant
example of usage: Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key
example of usage: of one-sided specifically dependent continuants: the mass of this tomato
example of usage: of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates.
example of usage: the disposition of this fish to decay
example of usage: the function of this heart: to pump blood
example of usage: the mutual dependence of proton donors and acceptors in chemical reactions [79
example of usage: the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction
example of usage: the pink color of a medium rare piece of grilled filet mignon at its center
example of usage: the role of being a doctor
example of usage: the shape of this hole.
example of usage: the smell of this portion of mozzarella
definition: 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])
editor note: Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc.
imported from: bfo.owl
has associated axiom(fol): (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]

object aggregate
type: Class
subclass of: material entity
BFO OWL specification label: object-aggregate
BFO CLIF specification label: ObjectAggregate
example of usage: a collection of cells in a blood biobank.
example of usage: a swarm of bees is an aggregate of members who are linked together through natural bonds
example of usage: a symphony orchestra
example of usage: an organization is an aggregate whose member parts have roles of specific types (for example in a jazz band, a chess club, a football team)
example of usage: defined by fiat: the aggregate of members of an organization
example of usage: defined through physical attachment: the aggregate of atoms in a lump of granite
example of usage: defined through physical containment: the aggregate of molecules of carbon dioxide in a sealed container
example of usage: defined via attributive delimitations such as: the patients in this hospital
example of usage: the aggregate of bearings in a constant velocity axle joint
example of usage: the aggregate of blood cells in your body
example of usage: the nitrogen atoms in the atmosphere
example of usage: the restaurants in Palo Alto
example of usage: your collection of Meissen ceramic plates.
editor note: An entity a is an object aggregate if and only if there is a mutually exhaustive and pairwise disjoint partition of a into objects
editor note: BFO 2 Reference: object aggregates may gain and lose parts while remaining numerically identical (one and the same individual) over time. This holds both for aggregates whose membership is determined naturally (the aggregate of cells in your body) and aggregates determined by fiat (a baseball team, a congressional committee).
definition source: ISBN:978-3-938793-98-5pp124-158#Thomas Bittner and Barry Smith, 'A Theory of Granular Partitions', in K. Munn and B. Smith (eds.), Applied Ontology: An Introduction, Frankfurt/Lancaster: ontos, 2008, 125-158.
imported from: ido.owl
elucidation: b is an object aggregate means: b is a material entity consisting exactly of a plurality of objects as member_parts at all times at which b exists. (axiom label in BFO2 Reference: [025-004])
has associated axiom(fol): (forall (x) (if (ObjectAggregate x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y z) (and (Object y) (Object z) (memberPartOfAt y x t) (memberPartOfAt z x t) (not (= y z)))))) (not (exists (w t_1) (and (memberPartOfAt w x t_1) (not (Object w)))))))) // axiom label in BFO2 CLIF: [025-004]

material entity
type: Class
subclass of: independent continuant
BFO OWL specification label: material
BFO CLIF specification label: MaterialEntity
editor preferred label: material entity
example of usage: a flame
example of usage: a forest fire
example of usage: a human being
example of usage: a hurricane
example of usage: a photon
example of usage: a puff of smoke
example of usage: a sea wave
example of usage: a tornado
example of usage: an aggregate of human beings.
example of usage: an energy wave
example of usage: an epidemic
example of usage: the undetached arm of a human being
definition: An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time.
editor note: BFO 2 Reference: Material entities (continuants) can preserve their identity even while gaining and losing material parts. Continuants are contrasted with occurrents, which unfold themselves in successive temporal parts or phases [60
editor note: BFO 2 Reference: Object, Fiat Object Part and Object Aggregate are not intended to be exhaustive of Material Entity. Users are invited to propose new subcategories of Material Entity.
editor note: BFO 2 Reference: ‘Matter’ is intended to encompass both mass and energy (we will address the ontological treatment of portions of energy in a later version of BFO). A portion of matter is anything that includes elementary particles among its proper or improper parts: quarks and leptons, including electrons, as the smallest particles thus far discovered; baryons (including protons and neutrons) at a higher level of granularity; atoms and molecules at still higher levels, forming the cells, organs, organisms and other material entities studied by biologists, the portions of rock studied by geologists, the fossils studied by paleontologists, and so on.Material entities are three-dimensional entities (entities extended in three spatial dimensions), as contrasted with the processes in which they participate, which are four-dimensional entities (entities extended also along the dimension of time).According to the FMA, material entities may have immaterial entities as parts – including the entities identified below as sites; for example the interior (or ‘lumen’) of your small intestine is a part of your body. BFO 2.0 embodies a decision to follow the FMA here.
editor note: Examples: collection of random bacteria, a chair, dorsal surface of the body
editor note: Material entity [snap:MaterialEntity] subsumes object [snap:Object], fiat object part [snap:FiatObjectPart], and object aggregate [snap:ObjectAggregate], which assume a three level theory of granularity, which is inadequate for some domains, such as biology.
imported from: envo.owl
imported from: ido.owl
imported from: webService.owl
elucidation: 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])
has associated axiom(nl): Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002])
has associated axiom(nl): every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002])
has associated axiom(fol): (forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002]
has associated axiom(fol): (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]
has associated axiom(fol): (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]

immaterial entity
type: Class
subclass of: independent continuant
BFO OWL specification label: immaterial
BFO CLIF specification label: ImmaterialEntity
editor note: BFO 2 Reference: Immaterial entities are divided into two subgroups:boundaries and sites, which bound, or are demarcated in relation, to material entities, and which can thus change location, shape and size and as their material hosts move or change shape or size (for example: your nasal passage; the hold of a ship; the boundary of Wales (which moves with the rotation of the Earth) [38, 7, 10
imported from: bfo.owl

left side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: left_of
  some values from: right side
definition: The side of an organism that is left of the sagittal plane.
imported from: bspo.owl
has_exact_synonym: left
has_obo_namespace: spatial
id: BSPO:0000000

upper side
type: Class
subclass of: anatomical side
imported from: bspo.owl
has_exact_synonym: upper
has_obo_namespace: spatial
id: BSPO:0000001
comment: Consider merging with superior side.

lower side
type: Class
subclass of: anatomical side
imported from: bspo.owl
has_exact_synonym: lower
has_obo_namespace: spatial
id: BSPO:0000002
comment: Consider merging with inferior side.

deep side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: deep_to
  some values from: superficial side
imported from: bspo.owl
has_exact_synonym: deep
has_obo_namespace: spatial
id: BSPO:0000003

superficial side
type: Class
subclass of: anatomical side
imported from: bspo.owl
has_exact_synonym: superficial
has_obo_namespace: spatial
id: BSPO:0000004

anatomical margin
type: Class
subclass of: anatomical region
subclass of: UBERON_0000061
definition: Fiat anatomical region extending a short distance from the boundary of an object inwards.
imported from: bspo.owl
has_exact_synonym: edge
has_exact_synonym: margin
has_obo_namespace: spatial
id: BSPO:0000006

right side
type: Class
subclass of: anatomical side
definition: The side of an organism that is right of the sagittal plane.
imported from: bspo.owl
has_exact_synonym: right
has_obo_namespace: spatial
id: BSPO:0000007

superior side
type: Class
subclass of: anatomical side
definition: The side that is higher relative to the substrate.
imported from: bspo.owl
has_exact_synonym: superior
has_obo_namespace: spatial
has_related_synonym: cranial
id: BSPO:0000022

inferior side
type: Class
subclass of: anatomical side
definition: The side that is lower relative to the substrate.
imported from: bspo.owl
has_exact_synonym: inferior
has_obo_namespace: spatial
has_related_synonym: caudal
id: BSPO:0000025

antero-dorsal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: anterior region
subclass of: dorsal region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical region that overlaps the anterior and dorsal regions of a body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:01:38Z
has_exact_synonym: anterodorsal region
has_obo_namespace: spatial
id: BSPO:0000026

antero-ventral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: anterior region
subclass of: ventral region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical region that overlaps the anterior and ventral regions of a body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:04:59Z
has_exact_synonym: anteroventral region
has_obo_namespace: spatial
id: BSPO:0000027

postero-lateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: posterior region
subclass of: lateral region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical region that overlaps the posterior and lateral regions of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:06:01Z
has_exact_synonym: posterolateral region
has_obo_namespace: spatial
id: BSPO:0000028

antero-lateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: anterior region
subclass of: lateral region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical region that overlaps the anterior and lateral regions of a body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:07:18Z
has_exact_synonym: anterolateral region
has_obo_namespace: spatial
id: BSPO:0000029

postero-dorsal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: posterior region
subclass of: dorsal region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical region that overlaps the posterior and dorsal regions of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:08:13Z
has_exact_synonym: posterodorsal region
has_obo_namespace: spatial
id: BSPO:0000030

upper region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: upper side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: upper side
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000031

lower region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: lower side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: lower side
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000032

deep region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: deep side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: deep side
definition: Anatomical region located deep within an organism or structure.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000033

superficial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: superficial side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: superficial side
definition: Anatomical region superficially located on the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000034

postero-ventral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: posterior region
subclass of: ventral region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical region that overlaps the posterior and ventral regions of a body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-15T01:08:38Z
has_exact_synonym: posteroventral region
has_obo_namespace: spatial
id: BSPO:0000035

anterior-most region
type: Class
subclass of: anterior region
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-16T08:49:03Z
has_exact_synonym: anterior-most
has_exact_synonym: anteriormost
has_obo_namespace: spatial
id: BSPO:0000036

posterior-most region
type: Class
subclass of: posterior region
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-16T08:49:50Z
has_exact_synonym: posterior-most
has_exact_synonym: posteriormost
has_obo_namespace: spatial
id: BSPO:0000037

dorsal-most region
type: Class
subclass of: dorsal region
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-16T08:50:26Z
has_exact_synonym: dorsal-most
has_exact_synonym: dorsalmost
has_obo_namespace: spatial
id: BSPO:0000038

ventral-most region
type: Class
subclass of: ventral region
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-06-16T08:51:07Z
has_exact_synonym: ventral-most
has_exact_synonym: ventralmost
has_obo_namespace: spatial
id: BSPO:0000039

antero-medial margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: antero-medial region
subclass of: anterior margin
subclass of: medial margin
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical margin that is located on the antero-medial region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:49:57Z
has_exact_synonym: anteromedial margin
has_obo_namespace: spatial
id: BSPO:0000042

antero-lateral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: antero-lateral region
subclass of: anterior margin
subclass of: lateral margin
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical margin that is located on the antero-lateral region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:50:37Z
has_exact_synonym: anterolateral margin
has_obo_namespace: spatial
id: BSPO:0000045

postero-medial margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: postero-medial region
subclass of: posterior margin
subclass of: medial margin
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical margin that is located on the postero-medial region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:51:07Z
has_exact_synonym: posteromedial margin
has_obo_namespace: spatial
id: BSPO:0000046

postero-lateral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: postero-lateral region
subclass of: posterior margin
subclass of: lateral margin
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical margin that is located on the postero-lateral region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:51:42Z
has_exact_synonym: posterolateral margin
has_obo_namespace: spatial
id: BSPO:0000047

dorso-medial margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: dorso-medial region
subclass of: dorsal margin
subclass of: medial margin
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical margin that is located on the dorso-medial region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:52:04Z
has_exact_synonym: dorso-medial margin
has_obo_namespace: spatial
id: BSPO:0000048

ventro-medial margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: ventro-medial region
subclass of: medial margin
subclass of: ventral margin
subclass of: Restriction
  on property: overlaps
  some values from: medial side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical margin that is located on the ventro-medial region of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:52:48Z
has_exact_synonym: ventromedial margin
has_obo_namespace: spatial
id: BSPO:0000049

antero-medial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: anterior region
subclass of: medial region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical region that overlaps the anterior and medial regions of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:55:32Z
has_exact_synonym: anteromedial region
has_obo_namespace: spatial
id: BSPO:0000050

anatomical side
type: Class
subclass of: anatomical region
definition: An anatomical region bounded by a plane perpendicular to an axis through the middle.
imported from: bspo.owl
database_cross_reference: FBql:00005841
has_obo_namespace: spatial
id: BSPO:0000054

anterior side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: anterior_to
  some values from: posterior side
subclass of: Restriction
  on property: opposite_to
  some values from: posterior side
definition: An anatomical region that is the entire part of an anatomical structure anterior to a transverse plane and bounded on one side by the same transverse plane.
imported from: bspo.owl
database_cross_reference: FBcv:0000053
database_cross_reference: FBql:00005848
has_exact_synonym: anterior
has_exact_synonym: rostral
has_obo_namespace: spatial
id: BSPO:0000055

posterior side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: posterior_to
  some values from: anterior side
definition: An anatomical region that is the entire part of an anatomical structure posterior to a transverse plane and bounded on one side by the same transverse plane.
imported from: bspo.owl
database_cross_reference: FBcv:0000065
database_cross_reference: FBql:00005849
has_exact_synonym: posterior
has_narrow_synonym: caudal
has_obo_namespace: spatial
id: BSPO:0000056

apical side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: opposite_to
  some values from: basal side
definition: Anatomical side that is located on the apical end of an organism or structure.
imported from: bspo.owl
database_cross_reference: FBcv:0000054
database_cross_reference: FBql:00005854
has_exact_synonym: apical
has_obo_namespace: spatial
id: BSPO:0000057

basal side
type: Class
subclass of: anatomical side
definition: Anatomical side that is located on the basal end of an organism or structure.
imported from: bspo.owl
database_cross_reference: FBcv:0000055
database_cross_reference: FBql:00005855
has_exact_synonym: basal
has_obo_namespace: spatial
id: BSPO:0000058
comment: The part of the organism attached to a substrate. Axis of symmetry.

central side
type: Class
subclass of: anatomical side
definition: Anatomical side that is centrally located on an organism or structure.
imported from: bspo.owl
database_cross_reference: FBcv:0000056
database_cross_reference: FBql:00015851
has_exact_synonym: central
has_obo_namespace: spatial
id: BSPO:0000059
comment: central is not an axis direction

contralateral side
type: Class
subclass of: anatomical side
definition: On the opposite side.
imported from: bspo.owl
database_cross_reference: FBcv:0000057
database_cross_reference: FBql:00005851
has_exact_synonym: contralateral
has_obo_namespace: spatial
id: BSPO:0000060
comment: inherited from flybase cv. not clear how this would be used. Suggest we obsolete, and use the corresponding relation.

proximal side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: opposite_to
  some values from: distal side
imported from: bspo.owl
database_cross_reference: FBcv:0000066
database_cross_reference: FBql:00005852
has_exact_synonym: proximal
has_obo_namespace: spatial
id: BSPO:0000061

distal side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: distal_to
  some values from: proximal side
definition: Anatomical side that is distally located on an organism or structure.
imported from: bspo.owl
database_cross_reference: FBcv:0000058
database_cross_reference: FBql:00005853
has_exact_synonym: distal
has_obo_namespace: spatial
id: BSPO:0000062

dorsal side
type: Class
subclass of: anatomical side
subclass of: Restriction
  on property: dorsal_to
  some values from: lateral side
subclass of: Restriction
  on property: opposite_to
  some values from: ventral side
definition: An anatomical region that is the entire part of an anatomical structure dorsal to a horizontal plane and bounded on one side by the same transverse plane.
imported from: bspo.owl
database_cross_reference: FBcv:0000059
database_cross_reference: FBql:00005842
has_exact_synonym: dorsal
has_obo_namespace: spatial
id: BSPO:0000063

postero-medial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: posterior region
subclass of: medial region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical region that overlaps the posterior and medial regions of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:56:39Z
has_exact_synonym: posteromedial region
has_obo_namespace: spatial
id: BSPO:0000064

ipsilateral side
type: Class
subclass of: anatomical side
definition: On the same side
imported from: bspo.owl
database_cross_reference: FBcv:0000062
database_cross_reference: FBql:00005850
has_exact_synonym: ipsilateral
has_obo_namespace: spatial
id: BSPO:0000065
comment: inherited from flybase cv. not clear how this would be used. Suggest we obsolete, and use the corresponding relation.

lateral side
type: Class
subclass of: anatomical side
imported from: bspo.owl
database_cross_reference: FBcv:0000063
database_cross_reference: FBql:00005844
has_exact_synonym: lateral
has_obo_namespace: spatial
id: BSPO:0000066

medial side
type: Class
subclass of: anatomical side
imported from: bspo.owl
database_cross_reference: FBcv:0000064
database_cross_reference: FBql:00005847
has_exact_synonym: medial
has_obo_namespace: spatial
id: BSPO:0000067
comment: a point in the centre of the organism (where the left-right axis intersects the midsagittal plane)

ventral side
type: Class
subclass of: anatomical side
definition: An anatomical region that is the entire part of an anatomical structure ventral to a horizontal plane and bounded on one side by the same horizontal plane.
imported from: bspo.owl
database_cross_reference: FBcv:0000070
database_cross_reference: FBql:00005843
has_exact_synonym: ventral
has_obo_namespace: spatial
id: BSPO:0000068

dorso-medial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: dorsal region
subclass of: medial region
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical region that overlaps the dorsal and medial regions of the body or body part.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:57:22Z
has_exact_synonym: dorsomedial region
has_obo_namespace: spatial
id: BSPO:0000069

anatomical region
type: Class
subclass of: UBERON_0000061
definition: A 3D region in space without well-defined compartmental boundaries; for example, the dorsal region of an ectoderm.
imported from: bspo.owl
database_cross_reference: FBql:00005841
has_obo_namespace: spatial
id: BSPO:0000070
comment: to be merged into CARO

anterior region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
definition: Anatomical region anteriorly located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005848
has_obo_namespace: spatial
id: BSPO:0000071

posterior region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
definition: Anatomical region posteriorly located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005849
has_obo_namespace: spatial
id: BSPO:0000072

apical region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: apical side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: apical side
definition: Anatomical region located on the apical end on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005854
has_obo_namespace: spatial
id: BSPO:0000073

basal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: basal side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: basal side
definition: Anatomical region located basally on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005855
has_obo_namespace: spatial
id: BSPO:0000074

central region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: central side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: central side
definition: Anatomical region centrally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00015851
has_obo_namespace: spatial
id: BSPO:0000075

contralateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: contralateral side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: contralateral side
imported from: bspo.owl
database_cross_reference: FBql:00005851
has_obo_namespace: spatial
id: BSPO:0000076
comment: inherited from flybase cv. not clear how this would be used

proximal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: proximal side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: proximal side
definition: Anatomical region proximally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005852
has_obo_namespace: spatial
id: BSPO:0000077

distal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: distal side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: distal side
definition: Anatomical region distally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005853
has_obo_namespace: spatial
id: BSPO:0000078

dorsal region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical region dorsally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005842
has_obo_namespace: spatial
id: BSPO:0000079

dorso-lateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: dorsal region
subclass of: lateral region
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical region that overlaps the dorsal and lateral regions of a body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005845
has_exact_synonym: dorsolateral region
has_obo_namespace: spatial
id: BSPO:0000080

ipsilateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: ipsilateral side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: ipsilateral side
imported from: bspo.owl
database_cross_reference: FBql:00005850
has_obo_namespace: spatial
id: BSPO:0000081

lateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical region laterally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005844
has_obo_namespace: spatial
id: BSPO:0000082

medial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical region medially located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005847
has_obo_namespace: spatial
id: BSPO:0000083

ventral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical region ventrally located on the body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005843
has_obo_namespace: spatial
id: BSPO:0000084

ventro-lateral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: lateral region
subclass of: ventral region
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical region that overlaps the ventral and lateral regions of a body or body part.
imported from: bspo.owl
database_cross_reference: FBql:00005846
has_exact_synonym: ventrolateral region
has_obo_namespace: spatial
id: BSPO:0000085
comment: This is an example of a composition of two axis positions.

ventro-medial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: medial region
subclass of: ventral region
subclass of: Restriction
  on property: overlaps
  some values from: medial side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: The region corresponding to the ventral region of the entity, towards the midline.
imported from: bspo.owl
created by: Melissa Haendel
creation date: 2009-09-10T08:57:54Z
has_exact_synonym: medioventral region
has_exact_synonym: ventromedial region
has_obo_namespace: spatial
id: BSPO:0000112

peripheral region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: peripheral side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: peripheral side
definition: Anatomical region peripherally located on the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000127

axial region
type: Class
equivalent class: Class
  intersection of: anatomical region
  intersection of: Restriction
    on property: overlaps
    some values from: axial side
subclass of: anatomical region
subclass of: Restriction
  on property: overlaps
  some values from: axial side
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000128

peripheral side
type: Class
subclass of: anatomical side
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000129

axial side
type: Class
subclass of: anatomical side
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000130

anterior margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
subclass of: anatomical margin
subclass of: anterior region
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
definition: Anatomical margin that is located on the anterior side of a body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000671

posterior margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
subclass of: anatomical margin
subclass of: posterior region
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
definition: Anatomical margin that is located on the posterior side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000672

apical margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: apical side
subclass of: anatomical margin
subclass of: apical region
subclass of: Restriction
  on property: overlaps
  some values from: apical side
definition: Anatomical margin that is located on the apical side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000673

basal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: basal side
subclass of: anatomical margin
subclass of: basal region
subclass of: Restriction
  on property: overlaps
  some values from: basal side
definition: Anatomical margin that is located on the basal side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000674

proximal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: proximal side
subclass of: anatomical margin
subclass of: proximal region
subclass of: Restriction
  on property: overlaps
  some values from: proximal side
definition: Anatomical margin that is located on the proximal region of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000677

distal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: distal side
subclass of: anatomical margin
subclass of: distal region
subclass of: Restriction
  on property: overlaps
  some values from: distal side
definition: Anatomical margin that is located on the distal side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000678

dorsal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: anatomical margin
subclass of: dorsal region
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical margin that is located on the dorsal side of body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000679

dorso-lateral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: dorso-lateral region
subclass of: dorsal margin
subclass of: lateral margin
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical margin that is located on the dorso-lateral region of the body or body part.
imported from: bspo.owl
has_exact_synonym: dorsolateral margin
has_obo_namespace: spatial
id: BSPO:0000680

lateral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
subclass of: anatomical margin
subclass of: lateral region
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
definition: Anatomical margin that is located on the lateral side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000682

medial margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: medial side
subclass of: anatomical margin
subclass of: medial region
subclass of: Restriction
  on property: overlaps
  some values from: medial side
definition: Anatomical margin that is located on the medial side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000683

ventral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: anatomical margin
subclass of: ventral region
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical margin that is located on the ventral side of the body or body part.
imported from: bspo.owl
has_obo_namespace: spatial
id: BSPO:0000684

ventro-lateral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: lateral side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: ventro-lateral region
subclass of: lateral margin
subclass of: ventral margin
subclass of: Restriction
  on property: overlaps
  some values from: lateral side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical margin that is located on the ventro-lateral region of the body or body part.
imported from: bspo.owl
has_exact_synonym: ventrolateral margin
has_obo_namespace: spatial
id: BSPO:0000685
comment: This is an example of a composition of two axis positions

antero-dorsal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: antero-dorsal region
subclass of: anterior margin
subclass of: dorsal margin
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical margin that is located on the antero-dorso region of the body or body part.
imported from: bspo.owl
has_exact_synonym: anterodorsal margin
has_obo_namespace: spatial
id: BSPO:0000686

postero-dorsal margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: dorsal side
subclass of: postero-dorsal region
subclass of: posterior margin
subclass of: dorsal margin
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: dorsal side
definition: Anatomical margin that is located on the postero-dorsal region of the body or body part.
imported from: bspo.owl
has_exact_synonym: posterodorsal margin
has_obo_namespace: spatial
id: BSPO:0000687

antero-ventral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: anterior side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: antero-ventral region
subclass of: anterior margin
subclass of: ventral margin
subclass of: Restriction
  on property: overlaps
  some values from: anterior side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical margin that is located on the antero-ventral region of the body or body part.
imported from: bspo.owl
has_exact_synonym: anteroventral margin
has_obo_namespace: spatial
id: BSPO:0000688

postero-ventral margin
type: Class
equivalent class: Class
  intersection of: anatomical margin
  intersection of: Restriction
    on property: overlaps
    some values from: posterior side
  intersection of: Restriction
    on property: overlaps
    some values from: ventral side
subclass of: postero-ventral region
subclass of: posterior margin
subclass of: ventral margin
subclass of: Restriction
  on property: overlaps
  some values from: posterior side
subclass of: Restriction
  on property: overlaps
  some values from: ventral side
definition: Anatomical margin that is located on the postero-ventral region of the body or body part.
imported from: bspo.owl
has_exact_synonym: posteroventral margin
has_obo_namespace: spatial
id: BSPO:0000689

nalidixic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_73537
subclass of: CHEBI_86324
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: 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.
imported from: chebi.owl
formula: C12H12N2O3
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)
inchikey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
mass: 232.23530
monoisotopicmass: 232.085
smiles: CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12
has_alternative_id: CHEBI:7456
database_cross_reference: CAS:389-08-2
database_cross_reference: DrugBank:DB00779
database_cross_reference: Drug_Central:1875
database_cross_reference: KEGG:C05079
database_cross_reference: KEGG:D00183
database_cross_reference: LINCS:LSM-5590
database_cross_reference: PDBeChem:NIX
database_cross_reference: PMID:11321869
database_cross_reference: PMID:12002106
database_cross_reference: PMID:12399485
database_cross_reference: PMID:12702698
database_cross_reference: PMID:14107587
database_cross_reference: PMID:16107187
database_cross_reference: PMID:16423473
database_cross_reference: PMID:16667857
database_cross_reference: PMID:16803589
database_cross_reference: PMID:17132068
database_cross_reference: PMID:17631104
database_cross_reference: PMID:18788798
database_cross_reference: PMID:19071706
database_cross_reference: PMID:28166217
database_cross_reference: Patent:BE612258
database_cross_reference: Patent:US3590036
database_cross_reference: Reaxys:750515
database_cross_reference: Wikipedia:Nalidixic_Acid
has_exact_synonym: 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
has_exact_synonym: NALIDIXIC ACID
has_exact_synonym: Nalidixic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
has_related_synonym: 1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure
has_related_synonym: 1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
has_related_synonym: 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
has_related_synonym: 1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid
has_related_synonym: 3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one
has_related_synonym: acide nalidixique
has_related_synonym: acido nalidixico
has_related_synonym: acidum nalidixicum
has_related_synonym: nalidixic acid
id: CHEBI:100147
in_subset: 3 STAR

ciprofloxacin
type: Class
subclass of: quinolone
subclass of: quinolinemonocarboxylic acid
subclass of: CHEBI_36709
subclass of: CHEBI_46848
subclass of: CHEBI_86324
subclass of: CHEBI_87211
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: 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.
imported from: chebi.owl
formula: C17H18FN3O3
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)
inchikey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
mass: 331.34150
monoisotopicmass: 331.133
has_alternative_id: CHEBI:102718
has_alternative_id: CHEBI:3717
has_alternative_id: CHEBI:41638
database_cross_reference: Beilstein:3568352
database_cross_reference: CAS:85721-33-1
database_cross_reference: DrugBank:DB00537
database_cross_reference: Drug_Central:659
database_cross_reference: HMDB:HMDB0014677
database_cross_reference: KEGG:C05349
database_cross_reference: KEGG:D00186
database_cross_reference: LINCS:LSM-5226
database_cross_reference: PDBeChem:CPF
database_cross_reference: PMID:10397494
database_cross_reference: PMID:10737746
database_cross_reference: Patent:DE3142854
database_cross_reference: Patent:US4670444
database_cross_reference: Reaxys:3568352
database_cross_reference: Wikipedia:Ciprofloxacin
has_exact_synonym: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
has_exact_synonym: Ciprofloxacin
has_exact_synonym: ciprofloxacin
has_obo_namespace: chebi_ontology
has_related_synonym: 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID
has_related_synonym: 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid
has_related_synonym: 1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
has_related_synonym: 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid
has_related_synonym: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
has_related_synonym: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
has_related_synonym: 1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
has_related_synonym: ciprofloxacin
has_related_synonym: ciprofloxacine
has_related_synonym: ciprofloxacino
has_related_synonym: ciprofloxacinum
id: CHEBI:100241
in_subset: 3 STAR

norfloxacin
type: Class
subclass of: quinolone
subclass of: quinolinemonocarboxylic acid
subclass of: CHEBI_46848
subclass of: CHEBI_86324
subclass of: CHEBI_87211
definition: 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.
imported from: chebi.owl
formula: C16H18FN3O3
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)
inchikey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
mass: 319.33080
monoisotopicmass: 319.133
has_alternative_id: CHEBI:7629
database_cross_reference: Beilstein:567897
database_cross_reference: CAS:70458-96-7
database_cross_reference: DrugBank:DB01059
database_cross_reference: Drug_Central:1967
database_cross_reference: Gmelin:1576626
database_cross_reference: HMDB:HMDB0015192
database_cross_reference: KEGG:C06687
database_cross_reference: KEGG:D00210
database_cross_reference: LINCS:LSM-5286
database_cross_reference: PMID:3317294
database_cross_reference: PMID:3908074
database_cross_reference: PMID:6211142
database_cross_reference: PMID:6224685
database_cross_reference: PMID:6234465
database_cross_reference: PMID:6454381
database_cross_reference: PMID:6461606
database_cross_reference: Patent:BE863429
database_cross_reference: Patent:DE2840910
database_cross_reference: Patent:US4146719
database_cross_reference: Patent:US4292317
database_cross_reference: Reaxys:567897
database_cross_reference: Wikipedia:Norfloxacin
has_exact_synonym: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid
has_related_synonym: 1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure
has_related_synonym: 1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid
has_related_synonym: NFLX
has_related_synonym: norfloxacin
has_related_synonym: norfloxacine
has_related_synonym: norfloxacino
has_related_synonym: norfloxacinum
id: CHEBI:100246
in_subset: 3 STAR

gemifloxacin
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_73537
subclass of: CHEBI_86324
subclass of: CHEBI_87211
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position.
imported from: chebi.owl
formula: C18H20FN5O4
inchi: InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
inchikey: ZRCVYEYHRGVLOC-HYARGMPZSA-N
mass: 389.38090
monoisotopicmass: 389.150
database_cross_reference: Beilstein:8361408
database_cross_reference: CAS:175463-14-6
database_cross_reference: DrugBank:DB01155
database_cross_reference: Drug_Central:1286
database_cross_reference: KEGG:D08012
database_cross_reference: Patent:EP688772
database_cross_reference: Patent:US5633262
database_cross_reference: Wikipedia:Gemifloxacin
has_exact_synonym: 7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: gemifloxacin
id: CHEBI:101853
in_subset: 3 STAR

sulfamerazine
type: Class
subclass of: CHEBI_35358
subclass of: CHEBI_39447
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position.
imported from: chebi.owl
formula: C11H12N4O2S
inchi: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
inchikey: QPPBRPIAZZHUNT-UHFFFAOYSA-N
mass: 264.30400
monoisotopicmass: 264.068
smiles: Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
database_cross_reference: Beilstein:249133
database_cross_reference: CAS:127-79-7
database_cross_reference: DrugBank:DB01581
database_cross_reference: Drug_Central:2510
database_cross_reference: Gmelin:219949
database_cross_reference: KEGG:D02435
database_cross_reference: LINCS:LSM-5979
database_cross_reference: PMID:11431418
database_cross_reference: PMID:13037579
database_cross_reference: PMID:23627444
database_cross_reference: PMID:2434548
database_cross_reference: PMID:24508883
database_cross_reference: PMID:6864729
database_cross_reference: Patent:US2407966
database_cross_reference: Wikipedia:Sulfamerazine
has_exact_synonym: 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: (p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin
has_related_synonym: 2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine
has_related_synonym: 2-(Sulfanilamido)-4-methylpyrimidine
has_related_synonym: 2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine
has_related_synonym: 2-Sulfa-4-methylpyrimidine
has_related_synonym: 4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide
has_related_synonym: N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide
has_related_synonym: N-(4-Methyl-2-pyrimidyl)sulfanilamide
has_related_synonym: Sulfamethyldiazine
has_related_synonym: Sulphamerazine
has_related_synonym: sulfamerazina
has_related_synonym: sulfamerazine
has_related_synonym: sulfamerazinum
id: CHEBI:102130
in_subset: 3 STAR

alpha-cryptoxanthin
type: Class
subclass of: carotenol
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35147
definition: A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry.
imported from: chebi.owl
formula: C40H56O
inchikey: ORAKUVXRZWMARG-XBBNTEQGSA-N
mass: 552.87200
monoisotopicmass: 552.433
database_cross_reference: Beilstein:2342912
database_cross_reference: CAS:24480-38-4
database_cross_reference: KEGG:C15981
database_cross_reference: LIPID_MAPS_instance:LMPR01070268
database_cross_reference: PMID:16923233
database_cross_reference: PMID:19813226
database_cross_reference: PMID:2262812
has_exact_synonym: (3'R,6'R)-beta,epsilon-caroten-3'-ol
has_exact_synonym: alpha-Cryptoxanthin
has_exact_synonym: alpha-cryptoxanthin
has_obo_namespace: chebi_ontology
id: CHEBI:10223
in_subset: 3 STAR

sulfamethazine
type: Class
subclass of: CHEBI_35358
subclass of: CHEBI_39447
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position.
imported from: chebi.owl
formula: C12H14N4O2S
inchi: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
inchikey: ASWVTGNCAZCNNR-UHFFFAOYSA-N
mass: 278.33000
monoisotopicmass: 278.084
smiles: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
database_cross_reference: Beilstein:261304
database_cross_reference: CAS:57-68-1
database_cross_reference: DrugBank:DB01582
database_cross_reference: Drug_Central:2502
database_cross_reference: Gmelin:1009759
database_cross_reference: HMDB:HMDB0015522
database_cross_reference: KEGG:C19530
database_cross_reference: KEGG:D02436
database_cross_reference: LINCS:LSM-5295
database_cross_reference: PMID:11431418
database_cross_reference: PMID:14552772
database_cross_reference: PMID:15603963
database_cross_reference: PMID:17311370
database_cross_reference: PMID:17596632
database_cross_reference: PMID:20028131
database_cross_reference: PMID:22903812
database_cross_reference: PMID:23218311
database_cross_reference: PMID:23384282
database_cross_reference: PMID:23434485
database_cross_reference: PMID:23454458
database_cross_reference: PMID:23562141
database_cross_reference: PMID:23636590
database_cross_reference: PMID:23673752
database_cross_reference: PMID:23673946
database_cross_reference: PMID:23704574
database_cross_reference: PMID:6864729
database_cross_reference: PMID:7021831
database_cross_reference: PMID:7328159
database_cross_reference: PMID:8199304
database_cross_reference: PMID:9886437
database_cross_reference: Patent:EP1861101
database_cross_reference: Patent:GB546158
database_cross_reference: Patent:GB552887
database_cross_reference: Patent:US2407966
database_cross_reference: Patent:US3119818
database_cross_reference: Patent:WO2005016386
database_cross_reference: Reaxys:261304
database_cross_reference: Wikipedia:Sulfadimidine
has_exact_synonym: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: (p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin
has_related_synonym: 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine
has_related_synonym: 2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine
has_related_synonym: 2-Sulfanilamido-4,6-dimethylpyrimidine
has_related_synonym: 4,6-Dimethyl-2-sulfanilamidopyrimidine
has_related_synonym: 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide
has_related_synonym: 4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide
has_related_synonym: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
has_related_synonym: 6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin
has_related_synonym: N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide
has_related_synonym: N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide
has_related_synonym: N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide
has_related_synonym: SMZ
has_related_synonym: Sulfadimethyldiazine
has_related_synonym: Sulfadimethylpyrimidine
has_related_synonym: Sulfametazina
has_related_synonym: Sulfametazyny
has_related_synonym: Sulfamezathine
has_related_synonym: Sulphadimethylpyrimidine
has_related_synonym: Sulphamethazine
has_related_synonym: sulfadimidina
has_related_synonym: sulfadimidine
has_related_synonym: sulfadimidinum
has_related_synonym: sulfamethazone
id: CHEBI:102265
in_subset: 3 STAR

sulfisoxazole
type: Class
subclass of: CHEBI_35358
subclass of: CHEBI_55373
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms.
imported from: chebi.owl
formula: C11H13N3O3S
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
inchikey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
mass: 267.30400
monoisotopicmass: 267.068
smiles: Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
has_alternative_id: CHEBI:9343
database_cross_reference: Beilstein:263871
database_cross_reference: CAS:127-69-5
database_cross_reference: DrugBank:DB00263
database_cross_reference: Drug_Central:2529
database_cross_reference: Gmelin:864477
database_cross_reference: KEGG:C07318
database_cross_reference: KEGG:D00450
database_cross_reference: LINCS:LSM-3120
database_cross_reference: PMID:1861917
database_cross_reference: PMID:4960234
database_cross_reference: PMID:7356572
database_cross_reference: Patent:US2430094
database_cross_reference: Wikipedia:Sulfisoxazole
has_exact_synonym: 4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-Dimethyl-5-sulfanilamidoisoxazole
has_related_synonym: 3,4-Dimethyl-5-sulfonamidoisoxazole
has_related_synonym: 3,4-Dimethyl-5-sulphanilamidoisoxazole
has_related_synonym: 3,4-Dimethyl-5-sulphonamidoisoxazole
has_related_synonym: 3,4-Dimethylisoxazole-5-sulfanilamide
has_related_synonym: 3,4-Dimethylisoxazole-5-sulphanilamide
has_related_synonym: 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide
has_related_synonym: 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide
has_related_synonym: 5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole
has_related_synonym: 5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole
has_related_synonym: 5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole
has_related_synonym: 5-Sulfanilamido-3,4-dimethylisoxazole
has_related_synonym: 5-Sulphanilamido-3,4-dimethyl-isoxazole
has_related_synonym: N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide
has_related_synonym: N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide
has_related_synonym: N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide
has_related_synonym: Sulfadimethylisoxazole
has_related_synonym: Sulfafurazol
has_related_synonym: Sulfaisoxazole
has_related_synonym: Sulfasoxazole
has_related_synonym: Sulfisonazole
has_related_synonym: Sulfisoxasole
has_related_synonym: Sulfisoxazol
has_related_synonym: Sulfofurazole
has_related_synonym: Sulphadimethylisoxazole
has_related_synonym: Sulphafurazol
has_related_synonym: Sulphafurazole
has_related_synonym: Sulphaisoxazole
has_related_synonym: Sulphisoxazol
has_related_synonym: Sulphofurazole
has_related_synonym: sulfafurazole
has_related_synonym: sulfafurazolum
id: CHEBI:102484
in_subset: 3 STAR

sulfamethoxypyridazine
type: Class
subclass of: CHEBI_35358
subclass of: CHEBI_38313
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position.
imported from: chebi.owl
formula: C11H12N4O3S
inchi: InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
inchikey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
mass: 280.304
monoisotopicmass: 280.063
smiles: C1=CC(=CC=C1N)S(NC2=NN=C(C=C2)OC)(=O)=O
database_cross_reference: Beilstein:277076
database_cross_reference: CAS:80-35-3
database_cross_reference: Drug_Central:2515
database_cross_reference: Gmelin:1443440
database_cross_reference: KEGG:D02439
database_cross_reference: LINCS:LSM-5204
database_cross_reference: PMID:11431418
database_cross_reference: PMID:13363378
database_cross_reference: PMID:13488278
database_cross_reference: PMID:13521763
database_cross_reference: PMID:13559967
database_cross_reference: PMID:13583950
database_cross_reference: PMID:13615757
database_cross_reference: PMID:13635077
database_cross_reference: PMID:23183348
database_cross_reference: PMID:6864729
database_cross_reference: PMID:7486915
database_cross_reference: Patent:US2712012
database_cross_reference: Reaxys:277076
has_exact_synonym: 4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine
has_related_synonym: 3-(p-Aminobenzenesulfamido)-6-methoxypyridazine
has_related_synonym: 3-Methoxy-6-sulfanylamidopyridazine
has_related_synonym: 3-Sulfa-6-methoxypyridazine
has_related_synonym: 3-Sulfanilamide-6-methoxypyridazine
has_related_synonym: 3-Sulfanilamido-6-methoxypyridazine
has_related_synonym: 3-p-Aminobenzenesulphonamido-6-methoxypyridazine
has_related_synonym: 4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide
has_related_synonym: 6-Methoxy-3-pyridazinylsulfanilamide
has_related_synonym: 6-Methoxy-3-sulfanilamidopyridazine
has_related_synonym: 6-Sulfanilamido-3-methoxypyridazine
has_related_synonym: N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide
has_related_synonym: Solfametossipiridazina
has_related_synonym: Sulfametoxipiridazine
has_related_synonym: Sulphamethoxypyridazine
has_related_synonym: sulfamethoxipyridazine
has_related_synonym: sulfamethoxypyridazine
has_related_synonym: sulfamethoxypyridazinum
has_related_synonym: sulfametoxipiridazina
id: CHEBI:102516
in_subset: 3 STAR

2-hydroxy fatty acid
type: Class
subclass of: hydroxy fatty acid
subclass of: CHEBI_49302
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_76176
definition: Any fatty acid with a hydroxy functional group in the alpha- or 2-position.
imported from: chebi.owl
formula: C2H3O3R
formula: C2H3O3R(CH2)n
mass: 75.04340
monoisotopicmass: 75.008
smiles: OC([*])C(O)=O
database_cross_reference: KEGG:C05102
database_cross_reference: PMID:6423633
database_cross_reference: PMID:9826358
has_obo_namespace: chebi_ontology
has_related_synonym: 2-OH fatty acid
has_related_synonym: 2-OH fatty acids
has_related_synonym: 2-hydroxy fatty acids
has_related_synonym: alpha-Hydroxy fatty acid
has_related_synonym: alpha-OH fatty acid
has_related_synonym: alpha-OH fatty acids
has_related_synonym: alpha-hydroxy fatty acid
has_related_synonym: alpha-hydroxy fatty acids
id: CHEBI:10283
in_subset: 3 STAR

alpha-L-sorbopyranose
type: Class
subclass of: CHEBI_48649
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_48677
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1
inchikey: LKDRXBCSQODPBY-BGPJRJDNSA-N
mass: 180.15588
monoisotopicmass: 180.063
smiles: OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
database_cross_reference: Beilstein:1423190
database_cross_reference: CAS:470-15-5
database_cross_reference: Gmelin:1007083
database_cross_reference: KEGG:C08356
has_exact_synonym: alpha-L-Sorbopyranose
has_exact_synonym: alpha-L-sorbopyranose
has_obo_namespace: chebi_ontology
id: CHEBI:10295
in_subset: 3 STAR

1-naphthol
type: Class
subclass of: CHEBI_35682
definition: A naphthol carrying a hydroxy group at position 1.
imported from: chebi.owl
formula: C10H8O
inchi: InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
inchikey: KJCVRFUGPWSIIH-UHFFFAOYSA-N
mass: 144.16992
monoisotopicmass: 144.058
smiles: Oc1cccc2ccccc12
database_cross_reference: Beilstein:1817321
database_cross_reference: CAS:90-15-3
database_cross_reference: Gmelin:69192
database_cross_reference: HMDB:HMDB0012138
database_cross_reference: KEGG:C11714
database_cross_reference: MetaCyc:NAPHTHOL
database_cross_reference: PDBeChem:1NP
database_cross_reference: PMID:16721410
database_cross_reference: PMID:18966375
database_cross_reference: PMID:22740618
database_cross_reference: Reaxys:1817321
database_cross_reference: Wikipedia:1-Naphthol
has_exact_synonym: 1-Naphthol
has_exact_synonym: naphthalen-1-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxynaphthalene
has_related_synonym: 1-naphthalenol
has_related_synonym: alpha-Naphthol
has_related_synonym: alpha-hydroxynaphthalene
has_related_synonym: alpha-naphthol
id: CHEBI:10319
in_subset: 3 STAR

beta-cryptoxanthin
type: Class
subclass of: carotenol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_59163
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: beta-carotene
definition: A carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges.
imported from: chebi.owl
formula: C40H56O
inchikey: DMASLKHVQRHNES-FKKUPVFPSA-N
mass: 552.87204
monoisotopicmass: 552.433
smiles: CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
database_cross_reference: Beilstein:2230123
database_cross_reference: CAS:472-70-8
database_cross_reference: HMDB:HMDB0033844
database_cross_reference: KEGG:C08591
database_cross_reference: KNApSAcK:C00000920
database_cross_reference: LIPID_MAPS_instance:LMPR01070269
database_cross_reference: MetaCyc:CPD-7409
database_cross_reference: PMID:15386932
database_cross_reference: PMID:19703237
database_cross_reference: Reaxys:2230123
database_cross_reference: Wikipedia:Cryptoxanthin
has_exact_synonym: (3R)-beta,beta-caroten-3-ol
has_exact_synonym: beta-Cryptoxanthin
has_exact_synonym: beta-cryptoxanthin
has_obo_namespace: chebi_ontology
has_related_synonym: cryptoxanthin
id: CHEBI:10362
in_subset: 3 STAR

3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: carbamate ester
subclass of: cephalosporin
imported from: chebi.owl
formula: C16H16N4O8S
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)
inchikey: JFPVXVDWJQMJEE-UHFFFAOYSA-N
mass: 424.387
monoisotopicmass: 424.069
database_cross_reference: LINCS:LSM-15185
has_obo_namespace: chebi_ontology
id: CHEBI:103836
in_subset: 2 STAR

3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C21H24Cl2N2O2
inchikey: PABJFNUPGAPYHR-UHFFFAOYSA-N
mass: 407.334
monoisotopicmass: 406.121
database_cross_reference: LINCS:LSM-15430
has_obo_namespace: chebi_ontology
id: CHEBI:104072
in_subset: 2 STAR

2-naphthol
type: Class
subclass of: CHEBI_35682
definition: A naphthol carrying a hydroxy group at position 2.
imported from: chebi.owl
formula: C10H8O
inchi: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
inchikey: JWAZRIHNYRIHIV-UHFFFAOYSA-N
mass: 144.16992
monoisotopicmass: 144.058
smiles: Oc1ccc2ccccc2c1
database_cross_reference: Beilstein:742134
database_cross_reference: CAS:135-19-3
database_cross_reference: Drug_Central:3370
database_cross_reference: Gmelin:27395
database_cross_reference: HMDB:HMDB0012322
database_cross_reference: KEGG:C11713
database_cross_reference: PMID:14751800
database_cross_reference: PMID:18515997
database_cross_reference: PMID:22740618
database_cross_reference: Reaxys:742134
database_cross_reference: Wikipedia:2-Naphthol
has_exact_synonym: 2-Naphthol
has_exact_synonym: naphthalen-2-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxynaphthalene
has_related_synonym: 2-naphthalenol
has_related_synonym: beta-Naphthol
has_related_synonym: beta-hydroxynaphthalene
has_related_synonym: beta-naphthol
id: CHEBI:10432
in_subset: 3 STAR

10H-phenanthro[9,10-g]pteridine-11,13-dione
type: Class
subclass of: flavin
imported from: chebi.owl
formula: C18H10N4O2
inchi: InChI=1S/C18H10N4O2/c23-17-15-16(21-18(24)22-17)20-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)19-15/h1-8H,(H2,20,21,22,23,24)
inchikey: BKGOEQARIFRUQI-UHFFFAOYSA-N
mass: 314.298
monoisotopicmass: 314.080
database_cross_reference: LINCS:LSM-16765
has_obo_namespace: chebi_ontology
id: CHEBI:105402
in_subset: 2 STAR

4-(dimethylamino)-N-[1-(3-methoxyphenyl)ethylideneamino]benzamide
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C18H21N3O2
inchi: InChI=1S/C18H21N3O2/c1-13(15-6-5-7-17(12-15)23-4)19-20-18(22)14-8-10-16(11-9-14)21(2)3/h5-12H,1-4H3,(H,20,22)
inchikey: IXUKFOUQLSPSBE-UHFFFAOYSA-N
mass: 311.379
monoisotopicmass: 311.163
database_cross_reference: LINCS:LSM-16773
has_obo_namespace: chebi_ontology
id: CHEBI:105410
in_subset: 2 STAR

N-oleoyl-(4E,14Z)-sphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72520
subclass of: Restriction
  on property: has functional parent
  some values from: oleic acid
definition: A sphingomyelin 36:3 in which the fatty acyl and sphingoid portions are specified as oleoyl and (4E,14Z)-sphingadienine respectively.
imported from: chebi.owl
formula: C41H79N2O6P
inchikey: YMTVMVYOUDDTQJ-UOMMIRHQSA-N
mass: 727.051
monoisotopicmass: 726.568
smiles: [C@@H]([C@@H](/C=C/CCCCCCCC/C=C\CCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)CCCCCCC/C=C\CCCCCCCC
database_cross_reference: LIPID_MAPS_instance:LMSP03010047
database_cross_reference: PMID:25502724
has_exact_synonym: (2S,3R,4E,14Z)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadeca-4,14-dien-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-(9Z-octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine
has_related_synonym: SM(d18:2/18:1)
has_related_synonym: sphingomyelin d18:2/18:1
id: CHEBI:105799
in_subset: 3 STAR

kappa-carrageenan
type: Class
subclass of: CHEBI 3435
imported from: chebi.owl
formula: (C12H17O12S)n
mass: 788.65964
database_cross_reference: Beilstein:8971047
database_cross_reference: CAS:11114-20-8
database_cross_reference: KEGG:C02607
has_exact_synonym: (1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan
has_exact_synonym: kappa-Carrageenan
has_obo_namespace: chebi_ontology
has_related_synonym: kappa-carrageenans
id: CHEBI:10583
in_subset: 3 STAR

3-carboxyphenyl phenylacetamidomethylphosphonate
type: Class
subclass of: CHEBI_91046
definition: An organic 3-carboxyphenyl phosphonate monoester.
imported from: chebi.owl
formula: C16H16NO7P
inchi: InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)
inchikey: PQNMYMXNEUQFAJ-UHFFFAOYSA-N
mass: 349.27510
monoisotopicmass: 365.066
database_cross_reference: CAS:125319-03-1
database_cross_reference: KEGG:C04684
has_exact_synonym: 3-Carboxyphenyl phenylacetamidomethylphosphonate
has_exact_synonym: 3-[(hydroxy{[(phenylacetyl)amino]methyl}phosphoryl)oxy]benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: m-Carboxyphenyl phenylacetamidomethylphosphonate
has_related_synonym: m-Cppamp
id: CHEBI:10586
in_subset: 3 STAR

n-propyl gallate
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C10H12O5
inchi: InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
inchikey: ZTHYODDOHIVTJV-UHFFFAOYSA-N
mass: 212.200
monoisotopicmass: 212.068
smiles: CCCOC(=O)c1cc(O)c(O)c(O)c1
database_cross_reference: CAS:121-79-9
database_cross_reference: KEGG:C11155
database_cross_reference: KEGG:D02382
has_exact_synonym: n-Propyl gallate
has_obo_namespace: chebi_ontology
has_related_synonym: Propyl gallate
id: CHEBI:10607
in_subset: 2 STAR

omega-hydroxy fatty acid
type: Class
subclass of: primary alcohol
subclass of: hydroxy fatty acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_76307
definition: Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega).
imported from: chebi.owl
formula: CH2O3(CH2)n
database_cross_reference: KEGG:C03547
database_cross_reference: PMID:13771448
database_cross_reference: PMID:16660004
has_exact_synonym: omega-Hydroxy fatty acid
has_obo_namespace: chebi_ontology
has_related_synonym: omega-hydroxy fatty acids
id: CHEBI:10615
in_subset: 3 STAR

sphingomyelin d18:1/16:0
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72514
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 16 carbons and is fully saturated.
imported from: chebi.owl
formula: C39H79N2O6P
mass: 702.5675384
monoisotopicmass: 702.568
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C16:0
id: CHEBI:106304
in_subset: 3 STAR

sphingomyelin d18:1/16:1
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_64587
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 16 carbons and 1 double bond
imported from: chebi.owl
formula: C39H77N2O6P
mass: 701.0122
monoisotopicmass: 700.552
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C16:1
id: CHEBI:106363
in_subset: 3 STAR

scyllo-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
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-
inchikey: CDAISMWEOUEBRE-CDRYSYESSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:26614
database_cross_reference: Beilstein:2206312
database_cross_reference: CAS:488-59-5
database_cross_reference: Gmelin:561300
database_cross_reference: KEGG:C06153
database_cross_reference: PMID:24352657
database_cross_reference: Reaxys:2206312
has_exact_synonym: scyllo-Inositol
has_exact_synonym: scyllo-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,3,5/2,4,6-cyclohexanehexol
has_related_synonym: Cocositol
has_related_synonym: Quercinitol
has_related_synonym: Scyllitol
id: CHEBI:10642
in_subset: 3 STAR

sphingomyelin d18:1/18:0
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72518
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 18 carbons and is fully saturated.
imported from: chebi.owl
formula: C41H83N2O6P
mass: 731.08130
monoisotopicmass: 730.599
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C18:0
id: CHEBI:106481
in_subset: 3 STAR

sphingomyelin d18:1/20:2
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72525
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 20 carbons and 2 double bonds.
imported from: chebi.owl
formula: C43H83N2O6P
mass: 754.5988368
monoisotopicmass: 754.599
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C20:2
id: CHEBI:106723
in_subset: 3 STAR

sphingomyelin d18:1/22:3
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72531
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 22 carbons and 3 double bonds.
imported from: chebi.owl
formula: C45H85N2O6P
mass: 781.139962
monoisotopicmass: 780.615
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C22:3
id: CHEBI:106739
in_subset: 3 STAR

sphingomyelin d18:1/24:0
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72533
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 24 carbons and is fully saturated.
imported from: chebi.owl
formula: C47H95N2O6P
mass: 815.24080
monoisotopicmass: 814.693
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C24:0
id: CHEBI:106884
in_subset: 3 STAR

4-[(4-carboxy-2,6-dimethoxyphenoxy)methyl]-5-methyl-2-furancarboxylic acid
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C16H16O8
inchi: InChI=1S/C16H16O8/c1-8-10(6-13(24-8)16(19)20)7-23-14-11(21-2)4-9(15(17)18)5-12(14)22-3/h4-6H,7H2,1-3H3,(H,17,18)(H,19,20)
inchikey: KSQVYRZSGXKBCD-UHFFFAOYSA-N
mass: 336.294
monoisotopicmass: 336.085
database_cross_reference: LINCS:LSM-18505
has_obo_namespace: chebi_ontology
id: CHEBI:107151
in_subset: 2 STAR

2,3,4,5-tetrafluoro-6-(3-methoxyanilino)benzoic acid
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C14H9F4NO3
inchi: InChI=1S/C14H9F4NO3/c1-22-7-4-2-3-6(5-7)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)
inchikey: PSRYBZDEEXBKMI-UHFFFAOYSA-N
mass: 315.220
monoisotopicmass: 315.052
database_cross_reference: LINCS:LSM-18519
has_obo_namespace: chebi_ontology
id: CHEBI:107165
in_subset: 2 STAR

4-[(1-naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
type: Class
subclass of: 2-hydroxyisophthalic acid
imported from: chebi.owl
formula: C19H13NO5
inchi: InChI=1S/C19H13NO5/c21-17(14-9-8-12(18(22)23)10-15(14)19(24)25)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)(H,22,23)(H,24,25)
inchikey: MXKJSOMQCBHQQL-UHFFFAOYSA-N
mass: 335.311
monoisotopicmass: 335.079
database_cross_reference: LINCS:LSM-18540
has_obo_namespace: chebi_ontology
id: CHEBI:107186
in_subset: 2 STAR

3,4,5-trimethoxybenzoic acid [(3,5-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] ester
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C18H19NO6
inchi: InChI=1S/C18H19NO6/c1-10-6-13(7-11(2)16(10)20)19-25-18(21)12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9H,1-5H3
inchikey: DTVHIFQMJDOHJN-UHFFFAOYSA-N
mass: 345.347
monoisotopicmass: 345.121
database_cross_reference: LINCS:LSM-18773
has_obo_namespace: chebi_ontology
id: CHEBI:107419
in_subset: 2 STAR

7-[[2-[5-cyclopropyl-3-(difluoromethyl)-1-pyrazolyl]-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C19H20F2N8O4S2
inchikey: NGEHZQYUQUZTQF-UHFFFAOYSA-N
mass: 526.543
monoisotopicmass: 526.102
database_cross_reference: LINCS:LSM-18938
has_obo_namespace: chebi_ontology
id: CHEBI:107582
in_subset: 2 STAR

3,4,5-trimethoxybenzoic acid 8-(diethylamino)octyl ester
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C22H37NO5
inchi: InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
inchikey: IBQMHBGFMLHHLE-UHFFFAOYSA-N
mass: 395.534
monoisotopicmass: 395.267
database_cross_reference: LINCS:LSM-18991
has_obo_namespace: chebi_ontology
id: CHEBI:107633
in_subset: 2 STAR

sphingomyelin d18:1/24:1
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72534
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 24 carbons and 1 double bond.
imported from: chebi.owl
formula: C47H93N2O6P
mass: 813.22490
monoisotopicmass: 812.677
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:1/24:1)
has_related_synonym: sphingomyelin C24:1
id: CHEBI:107726
in_subset: 3 STAR

sphingomyelin d18:1/26:0
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72538
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 26 carbons and is fully saturated.
imported from: chebi.owl
formula: C49H99N2O6P
mass: 843.29390
monoisotopicmass: 842.724
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C26:0
id: CHEBI:107737
in_subset: 3 STAR

2-(pyridin-4-ylmethylamino)benzoic acid
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C13H12N2O2
inchi: InChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)
inchikey: UPPNJZSFIIFBPQ-UHFFFAOYSA-N
mass: 228.247
monoisotopicmass: 228.090
smiles: C1=CC=C(C(=C1)C(=O)O)NCC2=CC=NC=C2
database_cross_reference: LINCS:LSM-19291
has_obo_namespace: chebi_ontology
id: CHEBI:107914
in_subset: 2 STAR

3-(acetyloxymethyl)-7-[[3-(4-chloro-3,5-dimethyl-1-pyrazolyl)-2-methyl-1-oxopropyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C19H23ClN4O6S
inchikey: GLWRNZFZGQSOCS-UHFFFAOYSA-N
mass: 470.929
monoisotopicmass: 470.103
database_cross_reference: LINCS:LSM-19612
has_obo_namespace: chebi_ontology
id: CHEBI:108235
in_subset: 2 STAR

sphingomyelin d18:1/26:1
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72539
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 26 carbons and 1 double bond.
imported from: chebi.owl
formula: C49H97N2O6P
mass: 841.2780
monoisotopicmass: 840.708
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: sphingomyelin C26:1
id: CHEBI:108312
in_subset: 3 STAR

4-[cyclohexyl(methyl)amino]-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C20H24N4O3
inchi: InChI=1S/C20H24N4O3/c1-14-7-6-10-19(21-14)22-20(25)15-11-12-17(18(13-15)24(26)27)23(2)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,21,22,25)
inchikey: RHRQLRGZUIGXLQ-UHFFFAOYSA-N
mass: 368.430
monoisotopicmass: 368.185
database_cross_reference: LINCS:LSM-20408
has_obo_namespace: chebi_ontology
id: CHEBI:109010
in_subset: 2 STAR

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-indolyl]acetic acid methyl ester
type: Class
subclass of: indole-3-acetic acids
imported from: chebi.owl
formula: C17H12ClF3N2O2
inchikey: FWXGCAPUMGLGOF-UHFFFAOYSA-N
mass: 368.738
monoisotopicmass: 368.054
database_cross_reference: LINCS:LSM-20649
has_obo_namespace: chebi_ontology
id: CHEBI:109252
in_subset: 2 STAR

5-[3-[[[[3-(dimethylamino)phenyl]-oxomethyl]hydrazinylidene]methyl]-2,5-dimethyl-1-pyrrolyl]benzene-1,3-dicarboxylic acid
type: Class
subclass of: 2-hydroxyisophthalic acid
imported from: chebi.owl
formula: C24H24N4O5
inchi: InChI=1S/C24H24N4O5/c1-14-8-19(13-25-26-22(29)16-6-5-7-20(10-16)27(3)4)15(2)28(14)21-11-17(23(30)31)9-18(12-21)24(32)33/h5-13H,1-4H3,(H,26,29)(H,30,31)(H,32,33)
inchikey: IGIJYSJRSGLAGQ-UHFFFAOYSA-N
mass: 448.472
monoisotopicmass: 448.175
database_cross_reference: LINCS:LSM-21060
has_obo_namespace: chebi_ontology
id: CHEBI:109632
in_subset: 2 STAR

7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C18H19N3O5S
inchi: InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)
inchikey: WDLWHQDACQUCJR-UHFFFAOYSA-N
mass: 389.427
monoisotopicmass: 389.105
database_cross_reference: LINCS:LSM-21640
has_obo_namespace: chebi_ontology
id: CHEBI:110193
in_subset: 2 STAR

(S)-carnitine
type: Class
subclass of: carnitine
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-carnitine
definition: The (S)-enantiomer of carnitine.
imported from: chebi.owl
formula: C7H15NO3
inchi: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
inchikey: PHIQHXFUZVPYII-LURJTMIESA-N
mass: 161.19894
monoisotopicmass: 161.105
smiles: C[N+](C)(C)C[C@@H](O)CC([O-])=O
database_cross_reference: Beilstein:4292316
database_cross_reference: CAS:541-14-0
database_cross_reference: KEGG:C15025
has_exact_synonym: (3S)-3-hydroxy-4-(trimethylammonio)butanoate
has_exact_synonym: (S)-Carnitine
has_exact_synonym: (S)-carnitine
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-Carnitine
has_related_synonym: Carnitine D-form
has_related_synonym: D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt
has_related_synonym: D-Carnitine
has_related_synonym: d-Carnitine
id: CHEBI:11060
in_subset: 3 STAR

2'-hydroxyrifampicin
type: Class
subclass of: rifamycins
subclass of: Restriction
  on property: has functional parent
  some values from: rifampicin
definition: A mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin.
imported from: chebi.owl
formula: C43H58N4O13
inchi: InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51,53,56H,15-18H2,1-10H3,(H,44,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
inchikey: KCQOVEKQXVJLSR-ZTWDQPHTSA-N
mass: 838.941
monoisotopicmass: 838.400
database_cross_reference: MetaCyc:CPD-18728
database_cross_reference: PMID:19942945
database_cross_reference: PMID:8980786
has_exact_synonym: (2S,8E,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,17,19-tetrahydroxy-8-{[hydroxy(4-methylpiperazin-1-yl)amino]methylidene}-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-N-hydroxyrifampicin
id: CHEBI:111544
in_subset: 3 STAR

(R)-3-(indol-3-yl)-2-oxobutyric acid
type: Class
subclass of: 3-(indol-3-yl)-2-oxobutyric acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-3-(indol-3-yl)-2-oxobutyric acid
definition: The (R)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid.
imported from: chebi.owl
formula: C12H11NO3
inchi: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1
inchikey: VSANSNPZLCXLRK-SSDOTTSWSA-N
mass: 217.221
monoisotopicmass: 217.074
smiles: C12=CC=CC=C1C(=CN2)[C@@H](C)C(C(O)=O)=O
database_cross_reference: MetaCyc:CPD-398
database_cross_reference: PMID:25730866
database_cross_reference: Reaxys:26479367
has_exact_synonym: (3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-beta-methylindolepyruvic acid
id: CHEBI:112106
in_subset: 3 STAR

1-acylglycerophosphocholine(1+)
type: Class
subclass of: CHEBI_60479
definition: A glycerophosphocholine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment.
imported from: chebi.owl
formula: C9H20NO7PR
monoisotopicmass: 285.098
smiles: C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O
has_alternative_id: CHEBI:53029
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-acylglycerophosphocholines
has_related_synonym: 1-acylglycerophosphocholine
has_related_synonym: 2-lysophosphatidylcholine
id: CHEBI:11230
in_subset: 3 STAR

4-amino-N-(2-furanyl)benzamide
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C11H10N2O2
inchi: InChI=1S/C11H10N2O2/c12-9-5-3-8(4-6-9)11(14)13-10-2-1-7-15-10/h1-7H,12H2,(H,13,14)
inchikey: OPUZLTHGCQFFAG-UHFFFAOYSA-N
mass: 202.210
monoisotopicmass: 202.074
smiles: C1=COC(=C1)NC(=O)C2=CC=C(C=C2)N
database_cross_reference: LINCS:LSM-24629
has_obo_namespace: chebi_ontology
id: CHEBI:113218
in_subset: 2 STAR

sodium 3-hydroxybutyrate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_37054
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion.
imported from: chebi.owl
formula: C4H7NaO3
inchi: InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1
inchikey: NBPUSGBJDWCHKC-UHFFFAOYSA-M
mass: 126.087
monoisotopicmass: 126.029
smiles: C(CC(C)O)([O-])=O.[Na+]
database_cross_reference: CAS:150-83-4
database_cross_reference: Reaxys:4824866
database_cross_reference: Wikipedia:Beta-Hydroxybutyric_acid
has_exact_synonym: sodium 3-hydroxybutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: sodium beta-Hydroxybutyrate
has_related_synonym: sodium beta-hydroxybutanoate
has_related_synonym: sodium beta-hydroxybutyrate
id: CHEBI:113373
in_subset: 3 STAR

sodium 4-hydroxybenzoate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: 4-hydroxybenzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion.
imported from: chebi.owl
formula: C7H5NaO3
inchi: InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
inchikey: ZLVSYODPTJZFMK-UHFFFAOYSA-M
mass: 160.103
monoisotopicmass: 160.014
smiles: C(C=1C=CC(=CC1)O)([O-])=O.[Na+]
database_cross_reference: CAS:114-63-6
database_cross_reference: Reaxys:4163553
has_exact_synonym: sodium 4-hydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Hydroxybenzoic acid sodium salt
has_related_synonym: Monosodium 4-hydroxybenzoate
has_related_synonym: Monosodium p-hydroxybenzoate
has_related_synonym: Sodium p-hydroxybenzoate
has_related_synonym: p-Hydroxybenzoic acid sodium salt
id: CHEBI:113449
in_subset: 3 STAR

sodium ascorbate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_38290
subclass of: Restriction
  on property: has role
  some values from: CHEBI_63247
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion.
imported from: chebi.owl
formula: C6H7NaO6
inchi: InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1
inchikey: PPASLZSBLFJQEF-RXSVEWSESA-M
mass: 198.106
monoisotopicmass: 198.014
smiles: [Na+].O1C(=O)C(O)=C([O-])[C@]1([C@H](CO)O)[H]
database_cross_reference: CAS:134-03-2
database_cross_reference: KEGG:D05853
database_cross_reference: PMID:26386330
database_cross_reference: PMID:26755225
database_cross_reference: PMID:26818978
database_cross_reference: PMID:27011749
database_cross_reference: Reaxys:5465157
database_cross_reference: Wikipedia:Sodium_ascorbate
has_exact_synonym: sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate
has_obo_namespace: chebi_ontology
has_related_synonym: Ascorbic acid sodium salt
has_related_synonym: L-Ascorbic acid sodium salt
has_related_synonym: L-Ascorbic acid, monosodium salt
has_related_synonym: Monosodium L-ascorbate
has_related_synonym: Vitamin C sodium
has_related_synonym: Vitamin C, sodium salt
has_related_synonym: ascorbate de sodium
has_related_synonym: natrii ascorbas
has_related_synonym: sodium L-ascorbate
has_related_synonym: sodium ascorbate
id: CHEBI:113451
in_subset: 3 STAR

sodium benzoate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: benzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion.
imported from: chebi.owl
formula: C7H5NaO2
inchi: InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
inchikey: WXMKPNITSTVMEF-UHFFFAOYSA-M
mass: 144.103
monoisotopicmass: 144.019
smiles: C(C=1C=CC=CC1)([O-])=O.[Na+]
database_cross_reference: CAS:532-32-1
database_cross_reference: KEGG:D02277
database_cross_reference: PMID:25377186
database_cross_reference: PMID:25582668
database_cross_reference: PMID:26585641
database_cross_reference: PMID:26706697
database_cross_reference: PMID:26749113
database_cross_reference: PMID:26870932
database_cross_reference: PMID:26875563
database_cross_reference: PMID:26907495
database_cross_reference: PMID:26951541
database_cross_reference: PMID:26989415
database_cross_reference: PMID:27000017
database_cross_reference: Reaxys:1100243
database_cross_reference: Wikipedia:Sodium_benzoate
has_exact_synonym: sodium benzoate
has_obo_namespace: chebi_ontology
has_related_synonym: Benzoic acid, sodium salt
has_related_synonym: E211
has_related_synonym: Sodium benzoate
id: CHEBI:113455
in_subset: 3 STAR

2'-(5-triphosphoribosyl)-3'-dephospho-CoA
type: Class
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: coenzyme A
definition: An adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'.
imported from: chebi.owl
formula: C26H46N7O26P5S
inchikey: NFWZJXFBUKDGOX-HWCXJHOSSA-N
mass: 1059.60900
monoisotopicmass: 1059.090
database_cross_reference: PMID:11052675
has_exact_synonym: 2'-(5-triphospho-alpha-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
has_obo_namespace: chebi_ontology
id: CHEBI:11392
in_subset: 3 STAR

sodium hexanoate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: hexanoate
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion.
imported from: chebi.owl
formula: C6H11NaO2
inchi: InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
inchikey: UDWXLZLRRVQONG-UHFFFAOYSA-M
mass: 138.140
monoisotopicmass: 138.066
smiles: [Na+].CCCCCC([O-])=O
database_cross_reference: CAS:10051-44-2
database_cross_reference: PMID:23871310
database_cross_reference: Reaxys:3631527
has_exact_synonym: sodium hexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Hexanoic acid, sodium salt
has_related_synonym: Sodium caproate
has_related_synonym: Sodium capronate
has_related_synonym: Sodium n-caproate
id: CHEBI:114126
in_subset: 3 STAR

sodium dihydrogenphosphate monohydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_37585
definition: A hydrate that is the monohydrate form of sodium dihydrogenphosphate.
imported from: chebi.owl
formula: H4NaO5P
inchi: InChI=1S/Na.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/q+1;;/p-1
inchikey: BBMHARZCALWXSL-UHFFFAOYSA-M
mass: 137.992
monoisotopicmass: 137.969
smiles: P(=O)(O)([O-])O.[Na+].O
database_cross_reference: CAS:10049-21-5
database_cross_reference: Reaxys:13277628
database_cross_reference: Wikipedia:Monosodium_phosphate
has_exact_synonym: sodium dihydrogen phosphate--water (1/1)
has_obo_namespace: chebi_ontology
has_related_synonym: Monosodium phosphate monohydrate
has_related_synonym: Sodium dihydrogen phosphate monohydrate
has_related_synonym: Sodium phosphate monobasic monohydrate
has_related_synonym: Sodium phosphate monohydrate
id: CHEBI:114249
in_subset: 3 STAR

7-[[2-(4-chloro-3,5-dimethyl-1-pyrazolyl)-1-oxoethyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C18H19ClN6O4S3
inchikey: UYNAOHKTVNWMQR-UHFFFAOYSA-N
mass: 515.033
monoisotopicmass: 514.032
database_cross_reference: LINCS:LSM-25945
has_obo_namespace: chebi_ontology
id: CHEBI:114484
in_subset: 2 STAR

2,5-didehydro-D-gluconate
type: Class
subclass of: CHEBI_35179
subclass of: Restriction
  on property: has functional parent
  some values from: D-gluconate
definition: Conjugate base of 2,5-didehydro-D-gluconic acid.
imported from: chebi.owl
formula: C6H7O7
inchi: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1
inchikey: RXMWXENJQAINCC-DMTCNVIQSA-M
mass: 191.11560
monoisotopicmass: 191.019
smiles: OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O
has_alternative_id: CHEBI:58428
database_cross_reference: Beilstein:3671140
has_exact_synonym: 2,5-Didehydro-D-gluconate
has_exact_synonym: 2,5-didehydro-D-gluconate
has_exact_synonym: D-threo-hexo-2,5-diulosonate
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-diketo-D-gluconate
has_related_synonym: 2,5-diketogluconate
has_related_synonym: 2-Dehydro-L-idonate
has_related_synonym: D-threo-2,5-hexodiulosonate
id: CHEBI:11449
in_subset: 3 STAR

2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C18H18N4O4
inchi: InChI=1S/C18H18N4O4/c1-11(21-22-18(24)13-4-2-3-5-14(13)19)8-17(23)20-12-6-7-15-16(9-12)26-10-25-15/h2-7,9H,8,10,19H2,1H3,(H,20,23)(H,22,24)
inchikey: MGBSYVGOLVTBCY-UHFFFAOYSA-N
mass: 354.361
monoisotopicmass: 354.133
database_cross_reference: LINCS:LSM-26045
has_obo_namespace: chebi_ontology
id: CHEBI:114583
in_subset: 2 STAR

sodium disulfite
type: Class
subclass of: CHEBI_38702
subclass of: Restriction
  on property: has_part
  some values from: disulfite
definition: An inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio.
imported from: chebi.owl
formula: Na2O5S2
inchi: InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2
inchikey: HRZFUMHJMZEROT-UHFFFAOYSA-L
mass: 190.109
monoisotopicmass: 189.898
smiles: S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]
database_cross_reference: CAS:7681-57-4
database_cross_reference: KEGG:D02054
database_cross_reference: PMID:26515667
database_cross_reference: PMID:26700884
database_cross_reference: PMID:26799451
database_cross_reference: PMID:26928470
database_cross_reference: PMID:27037703
database_cross_reference: Reaxys:18846778
database_cross_reference: Wikipedia:Sodium_metabisulfite
has_exact_synonym: disodium oxido(oxo)-kappa(4)-sulfanesulfonate
has_obo_namespace: chebi_ontology
has_related_synonym: Disodium disulfite
has_related_synonym: Disodium disulphite
has_related_synonym: Disodium metabisulfite
has_related_synonym: Disodium pyrosulfite
has_related_synonym: Disulfurous acid, disodium salt
has_related_synonym: E223
has_related_synonym: Na2S2O5
has_related_synonym: Pyrosulfurous acid, disodium salt
has_related_synonym: Sodium metabisulphite
has_related_synonym: Sodium pyrosulfite
has_related_synonym: sodium metabisulfite
has_related_synonym: sodium pyrosulphite
id: CHEBI:114786
in_subset: 3 STAR

2-hydroxybutyric acid
type: Class
subclass of: hydroxybutyric acid
subclass of: CHEBI_49302
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_64552
definition: A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and diabetes in animals.
imported from: chebi.owl
formula: C4H8O3
inchi: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
inchikey: AFENDNXGAFYKQO-UHFFFAOYSA-N
mass: 104.10450
monoisotopicmass: 104.047
smiles: CCC(O)C(O)=O
has_alternative_id: CHEBI:675746
database_cross_reference: Beilstein:878248
database_cross_reference: CAS:600-15-7
database_cross_reference: HMDB:HMDB0000008
database_cross_reference: KEGG:C05984
database_cross_reference: LIPID_MAPS_instance:LMFA01050004
database_cross_reference: PMID:15749359
database_cross_reference: PMID:164303
database_cross_reference: PMID:168632
database_cross_reference: Reaxys:878248
database_cross_reference: Wikipedia:2-Hydroxybutyric_acid
has_exact_synonym: 2-Hydroxybutyric acid
has_exact_synonym: 2-hydroxybutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxybutanoic acid
has_related_synonym: alpha-hydroxybutanoic acid
has_related_synonym: alpha-hydroxybutyric acid
id: CHEBI:1148
in_subset: 3 STAR

sodium ferulate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion.
imported from: chebi.owl
formula: C10H9NaO4
inchi: InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
inchikey: NCTHNHPAQAVBEB-WGCWOXMQSA-M
mass: 216.166
monoisotopicmass: 216.040
smiles: [Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O
database_cross_reference: CAS:24276-84-4
database_cross_reference: PMID:24336018
database_cross_reference: PMID:24441025
database_cross_reference: PMID:24489938
database_cross_reference: PMID:24940428
database_cross_reference: PMID:25120634
database_cross_reference: PMID:25174394
database_cross_reference: PMID:25538068
database_cross_reference: PMID:25561283
database_cross_reference: PMID:25667662
database_cross_reference: PMID:25724163
database_cross_reference: PMID:25901166
database_cross_reference: PMID:26016240
database_cross_reference: PMID:26121854
database_cross_reference: PMID:26184304
database_cross_reference: PMID:26279420
database_cross_reference: PMID:26521454
database_cross_reference: Reaxys:6622805
database_cross_reference: Wikipedia:Sodium_ferulate
has_exact_synonym: sodium (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid monosodium salt
has_related_synonym: Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
has_related_synonym: Monosodium 4-hydroxy-3-methoxycinnamate
has_related_synonym: Sodium 3-methoxy-4-hydroxycinnamate
id: CHEBI:114954
in_subset: 3 STAR

2-acylglycerophosphocholine
type: Class
subclass of: CHEBI_60479
definition: A glycerophosphocholine having an unspecified acyl group attached at the 2-position.
imported from: chebi.owl
formula: C9H20NO7PR
mass: 285.23140
monoisotopicmass: 285.098
smiles: C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O
database_cross_reference: PMID:15913955
has_exact_synonym: 2-acylglycerophosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-acylglycerophosphocholines
has_related_synonym: LPC
id: CHEBI:11502
in_subset: 3 STAR

(8xi)-cinchonan-9-ol
type: Class
subclass of: quinolines
definition: Cinchonan or (8S)-cinchonan in which one of the hydrogens at position 9 is substituted by hydroxy.
imported from: chebi.owl
formula: C19H22N2O
inchi: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1
inchikey: KMPWYEUPVWOPIM-IHWOHKJGSA-N
mass: 294.39080
monoisotopicmass: 294.173
database_cross_reference: Beilstein:4699614
has_exact_synonym: (8xi)-cinchonan-9-ol
has_obo_namespace: chebi_ontology
has_related_synonym: Quinolin-4-yl-((1S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
has_related_synonym: quinolin-4-yl(3-vinylquinuclidin-7-yl)methanol
id: CHEBI:115155
in_subset: 3 STAR

disodium fumarate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: fumarate(2-)
definition: An organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions.
imported from: chebi.owl
formula: C4H2Na2O4
inchi: InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
inchikey: MSJMDZAOKORVFC-SEPHDYHBSA-L
mass: 160.036
monoisotopicmass: 159.975
smiles: [Na+].C(/C=C/C([O-])=O)([O-])=O.[Na+]
database_cross_reference: CAS:17013-01-3
database_cross_reference: Reaxys:4301302
database_cross_reference: Wikipedia:Sodium_fumarate
has_exact_synonym: disodium (2E)-but-2-enedioate
has_obo_namespace: chebi_ontology
has_related_synonym: E365
has_related_synonym: Fumaric acid, disodium salt
has_related_synonym: Sodium fumarate
id: CHEBI:115156
in_subset: 3 STAR

sodium gallate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of gallic acid by a sodium ion.
imported from: chebi.owl
formula: C7H5NaO5
inchi: InChI=1S/C7H6O5.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1
inchikey: FZHLWVUAICIIPW-UHFFFAOYSA-M
mass: 192.102
monoisotopicmass: 192.003
smiles: C1(C(=O)[O-])=CC(=C(C(=C1)O)O)O.[Na+]
database_cross_reference: CAS:2053-21-6
database_cross_reference: PMID:14185899
database_cross_reference: PMID:5868807
database_cross_reference: Reaxys:27774820
has_exact_synonym: sodium 3,4,5-trihydroxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:115197
in_subset: 3 STAR

2-coumarate
type: Class
subclass of: coumarate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A coumarate that is the conjugate base of 2-coumaric acid.
imported from: chebi.owl
formula: C9H7O3
inchi: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1
inchikey: PMOWTIHVNWZYFI-UHFFFAOYSA-M
mass: 163.15008
monoisotopicmass: 163.040
smiles: [H]C(=Cc1ccccc1O)C([O-])=O
database_cross_reference: Beilstein:7022193
database_cross_reference: Gmelin:1146630
has_exact_synonym: 2-coumarate
has_exact_synonym: 3-(2-hydroxyphenyl)prop-2-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(2-hydroxyphenyl)acrylate
id: CHEBI:11594
in_subset: 3 STAR

lomefloxacin
type: Class
subclass of: quinolone
subclass of: quinolinemonocarboxylic acid
subclass of: CHEBI_46848
subclass of: CHEBI_86324
subclass of: CHEBI_87211
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery.
imported from: chebi.owl
formula: C17H19F2N3O3
inchi: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
inchikey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
mass: 351.34790
monoisotopicmass: 351.139
has_alternative_id: CHEBI:6517
database_cross_reference: Beilstein:4210041
database_cross_reference: CAS:98079-51-7
database_cross_reference: DrugBank:DB00978
database_cross_reference: Drug_Central:1594
database_cross_reference: KEGG:C07078
database_cross_reference: KEGG:D02318
database_cross_reference: LINCS:LSM-5145
database_cross_reference: PMID:11195849
database_cross_reference: PMID:3134843
database_cross_reference: PMID:3348607
database_cross_reference: PMID:3476021
database_cross_reference: Patent:DE3433924
database_cross_reference: Patent:US4528287
database_cross_reference: Wikipedia:Lomefloxacin
has_exact_synonym: 1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid
has_related_synonym: 1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid
has_related_synonym: LFLX
has_related_synonym: Lomefloxacine
has_related_synonym: Lomefloxacino
has_related_synonym: Lomefloxacinum
has_related_synonym: lomefloxacin
id: CHEBI:116278
in_subset: 3 STAR

7-[[2-(4-chloro-3-methyl-1-pyrazolyl)-1-oxopropyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C17H19ClN8O4S2
inchikey: FTBJSGFGEYXEHS-UHFFFAOYSA-N
mass: 498.970
monoisotopicmass: 498.066
database_cross_reference: LINCS:LSM-28146
has_obo_namespace: chebi_ontology
id: CHEBI:116691
in_subset: 2 STAR

N-tricosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72528
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42394
definition: A sphingomyelin 40:1 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C45H91N2O6P
inchikey: AAPDPMOLLIZJKU-PIBJWRKQSA-N
mass: 787.189
monoisotopicmass: 786.661
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-3-hydroxy-14-methyl-2-(tricosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-tricosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 40:1;3
has_related_synonym: SM(d17:1;3/23:0)
id: CHEBI:116932
in_subset: 3 STAR

N-hexadecanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_64585
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C38H77N2O6P
inchi: InChI=1S/C38H77N2O6P/c1-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(42)39-36(34-46-47(43,44)45-33-32-40(4,5)6)37(41)30-27-24-21-18-16-17-20-23-26-29-35(2)3/h27,30,35-37,41H,7-26,28-29,31-34H2,1-6H3,(H-,39,42,43,44)/b30-27+/t36-,37+/m0/s1
inchikey: RPGLLSNDDVGBOW-YTIXFSKQSA-N
mass: 689.003
monoisotopicmass: 688.552
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-hexadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 33:1;2
has_related_synonym: SM(d17:1;2/16:0)
id: CHEBI:116963
in_subset: 3 STAR

N-hexacosanoyl-14-methylhexadecasphinganine-1-phosphocholine
type: Class
subclass of: CHEBI_64583
subclass of: Restriction
  on property: has functional parent
  some values from: hexacosanoic acid
definition: A sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C48H99N2O6P
inchikey: URKGNSIZAASXFK-MKISUTETSA-N
mass: 831.285
monoisotopicmass: 830.724
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R)-2-(hexacosanoylamino)-3-hydroxy-14-methylhexadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-hexacosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine
has_related_synonym: SM (d17:0;3/26:0)
has_related_synonym: SM 43:0;3
id: CHEBI:117048
in_subset: 3 STAR

4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxo-2-azetidinyl]benzoic acid methyl ester
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C28H29NO7
inchi: InChI=1S/C28H29NO7/c1-32-21-10-12-22(13-11-21)36-26-25(19-6-8-20(9-7-19)28(31)35-4)29(27(26)30)16-15-18-5-14-23(33-2)24(17-18)34-3/h5-14,17,25-26H,15-16H2,1-4H3
inchikey: NJTVDSRJSONYRA-UHFFFAOYSA-N
mass: 491.533
monoisotopicmass: 491.194
database_cross_reference: LINCS:LSM-28655
has_obo_namespace: chebi_ontology
id: CHEBI:117206
in_subset: 2 STAR

4-(trimethylammonio)but-2-enoate
type: Class
subclass of: amino-acid betaine
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_36258
imported from: chebi.owl
formula: C7H13NO2
inchi: InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3
inchikey: GUYHPGUANSLONG-UHFFFAOYSA-N
mass: 143.18366
monoisotopicmass: 143.095
smiles: [H]C(C[N+](C)(C)C)=CC([O-])=O
database_cross_reference: Beilstein:3904235
has_exact_synonym: 4-(trimethylammonio)but-2-enoate
has_obo_namespace: chebi_ontology
id: CHEBI:11946
in_subset: 3 STAR

N-henicosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72523
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_39248
definition: A sphingomyelin 38:1 obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C43H87N2O6P
inchikey: UUTLYHFNYZWXDD-UODHHMPYSA-N
mass: 759.136
monoisotopicmass: 758.630
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-henicosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM (d17:1;3/21:0)
has_related_synonym: SM 38:1;3
id: CHEBI:119470
in_subset: 3 STAR

N-tetracosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_83893
subclass of: Restriction
  on property: has functional parent
  some values from: tetracosanoic acid
definition: A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C46H93N2O6P
inchikey: YQDKJMVUTQYUPY-SGZVBGDUSA-N
mass: 801.216
monoisotopicmass: 800.677
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-3-hydroxy-14-methyl-2-(tetracosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-tetracosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM (d17:1;3/24:0)
has_related_synonym: SM 41:1;3
id: CHEBI:119487
in_subset: 3 STAR

N-henicosanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72523
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_39248
imported from: chebi.owl
formula: C43H87N2O6P
inchikey: HMQRZNBWVNRNRL-UXROQNIDSA-N
mass: 759.136
monoisotopicmass: 758.630
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM (d17:1;2/21:0)
has_related_synonym: SM 38:1;2
id: CHEBI:119574
in_subset: 1 STAR

N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72533
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_39420
definition: A sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C47H95N2O6P
inchikey: IUXQQZFJFXDYQR-VOGAPEMXSA-N
mass: 815.243
monoisotopicmass: 814.693
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-3-hydroxy-14-methyl-2-(pentacosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-pentacosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM (d17:1;3/25:0)
has_related_synonym: SM 42:1;3
id: CHEBI:119674
in_subset: 3 STAR

N-octadecanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_64583
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A sphingomyelin obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C40H81N2O6P
inchi: InChI=1S/C40H81N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-40(44)41-38(36-48-49(45,46)47-35-34-42(4,5)6)39(43)32-29-26-23-20-18-19-22-25-28-31-37(2)3/h29,32,37-39,43H,7-28,30-31,33-36H2,1-6H3,(H-,41,44,45,46)/b32-29+/t38-,39+/m0/s1
inchikey: UTOTXKYACKIVLG-SSNNFMOJSA-N
mass: 717.056
monoisotopicmass: 716.583
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-3-hydroxy-15-methyl-2-(octadecanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-octadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 35:1;2
has_related_synonym: SM(d17:1;2/18:0)
id: CHEBI:119713
in_subset: 3 STAR

N-hexacosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_64583
subclass of: Restriction
  on property: has functional parent
  some values from: hexacosanoic acid
definition: A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C48H97N2O6P
inchikey: QJBXJSHGLGKCHC-ZXJWAPCYSA-N
mass: 829.269
monoisotopicmass: 828.708
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-hexacosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 43:1;3
has_related_synonym: SM(d17:1;3/26:0)
id: CHEBI:119916
in_subset: 3 STAR

N-heptadecanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72514
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32365
definition: A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C39H79N2O6P
inchi: InChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1
inchikey: LFOVKKHRPZRMKL-BZWWISLQSA-N
mass: 703.030
monoisotopicmass: 702.568
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-heptadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 34:1;2
has_related_synonym: SM(d17:1;2/17:0)
id: CHEBI:120617
in_subset: 3 STAR

2-[(1-acetyl-3-indolyl)amino]benzoic acid
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C17H14N2O3
inchi: InChI=1S/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)
inchikey: CQYUJQLWWXSHEK-UHFFFAOYSA-N
mass: 294.305
monoisotopicmass: 294.100
database_cross_reference: LINCS:LSM-32214
has_obo_namespace: chebi_ontology
id: CHEBI:120772
in_subset: 2 STAR

3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)-2-azetidinone
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C21H25ClN2O3
inchi: InChI=1S/C21H25ClN2O3/c1-15-6-3-4-7-18(15)24-19(14-23-12-5-13-26-2)20(21(24)25)27-17-10-8-16(22)9-11-17/h3-4,6-11,19-20,23H,5,12-14H2,1-2H3
inchikey: VRJHWQQXRLCCET-UHFFFAOYSA-N
mass: 388.889
monoisotopicmass: 388.155
database_cross_reference: LINCS:LSM-32441
has_obo_namespace: chebi_ontology
id: CHEBI:120998
in_subset: 2 STAR

2-[(6-butoxy-3-pyridinyl)amino]-4-chlorobenzoic acid
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C16H17ClN2O3
inchi: InChI=1S/C16H17ClN2O3/c1-2-3-8-22-15-7-5-12(10-18-15)19-14-9-11(17)4-6-13(14)16(20)21/h4-7,9-10,19H,2-3,8H2,1H3,(H,20,21)
inchikey: VJFNMPCCIPJOHB-UHFFFAOYSA-N
mass: 320.771
monoisotopicmass: 320.093
database_cross_reference: LINCS:LSM-32797
has_obo_namespace: chebi_ontology
id: CHEBI:121354
in_subset: 2 STAR

5-oxohexanoate
type: Class
subclass of: CHEBI_35975
subclass of: CHEBI_59558
subclass of: CHEBI_59836
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoate
definition: An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C6H9O3
inchi: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1
inchikey: MGTZCLMLSSAXLD-UHFFFAOYSA-M
mass: 129.13386
monoisotopicmass: 129.055
smiles: CC(=O)CCCC([O-])=O
has_exact_synonym: 5-oxohexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-acetylbutyrate
has_related_synonym: 5-ketocaproate
has_related_synonym: 5-ketohexanoate
has_related_synonym: delta-ketocaproate
has_related_synonym: delta-oxocaproate
has_related_synonym: gamma-acetylbutyrate
id: CHEBI:12154
in_subset: 3 STAR

N-tetracosanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_83893
subclass of: Restriction
  on property: has functional parent
  some values from: tetracosanoic acid
definition: A sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C46H93N2O6P
inchikey: ROJCVVUGPVIFSW-NTQLBPEASA-N
mass: 801.216
monoisotopicmass: 800.677
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-3-hydroxy-15-methyl-2-(tetracosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-tetracosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 41:1;2
has_related_synonym: SM(d17:1;2/24:0)
id: CHEBI:121742
in_subset: 3 STAR

sophorose
type: Class
subclass of: glycosylglucose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycosylglucose that is D-glucose attached to a beta-D-glucopyranosyl unit at position 2 via a glycosidic linkage.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
inchikey: PZDOWFGHCNHPQD-VNNZMYODSA-N
mass: 342.29650
monoisotopicmass: 342.116
database_cross_reference: CAS:534-46-3
database_cross_reference: KEGG:C08250
database_cross_reference: KNApSAcK:C00001149
database_cross_reference: MetaCyc:CPD-13242
database_cross_reference: PMID:24655731
database_cross_reference: Reaxys:93814
database_cross_reference: Wikipedia:Sophorose
has_exact_synonym: Sophorose
has_exact_synonym: beta-D-glucopyranosyl-(1->2)-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: 2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose
has_related_synonym: 2-O-beta-D-glucopyranosyl-D-glucose
has_related_synonym: alpha-Sophorose
id: CHEBI:1230
in_subset: 3 STAR

N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_85761
subclass of: Restriction
  on property: has functional parent
  some values from: behenic acid
definition: A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C44H89N2O6P
inchikey: RPNHAFAVDGKYBE-IRZMMJPMSA-N
mass: 773.163
monoisotopicmass: 772.646
has_exact_synonym: (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-docosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 39:1;2
has_related_synonym: SM(d17:1;2/22:0)
id: CHEBI:123116
in_subset: 3 STAR

5-[(1,3-dimethyl-2,4-dioxo-6-quinazolinyl)sulfonylamino]benzene-1,3-dicarboxylic acid
type: Class
subclass of: 2-hydroxyisophthalic acid
imported from: chebi.owl
formula: C18H15N3O8S
inchi: InChI=1S/C18H15N3O8S/c1-20-14-4-3-12(8-13(14)15(22)21(2)18(20)27)30(28,29)19-11-6-9(16(23)24)5-10(7-11)17(25)26/h3-8,19H,1-2H3,(H,23,24)(H,25,26)
inchikey: GWEWBNCJANBPIC-UHFFFAOYSA-N
mass: 433.394
monoisotopicmass: 433.058
database_cross_reference: LINCS:LSM-34625
has_obo_namespace: chebi_ontology
id: CHEBI:123183
in_subset: 2 STAR

N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_85761
subclass of: Restriction
  on property: has functional parent
  some values from: behenic acid
definition: A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C44H89N2O6P
inchikey: JHKIRXNKLCGRCE-JWJMNMJUSA-N
mass: 773.163
monoisotopicmass: 772.646
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-docosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM 39:1;2
has_related_synonym: SM(d17:1;3/22:0)
id: CHEBI:123356
in_subset: 3 STAR

4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C22H24N2O8
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/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)
inchikey: MUHBBHLZPHKTTR-UHFFFAOYSA-N
mass: 444.435
monoisotopicmass: 444.153
database_cross_reference: LINCS:LSM-36425
has_obo_namespace: chebi_ontology
id: CHEBI:124966
in_subset: 2 STAR

ammonia dichloroplatinum(2+)
type: Class
subclass of: CHEBI_33497
subclass of: CHEBI_36093
imported from: chebi.owl
formula: Cl2H6N2Pt
inchi: InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+4/p-2
inchikey: BSJGASKRWFKGMV-UHFFFAOYSA-L
mass: 300.045
monoisotopicmass: 298.956
smiles: N.N.Cl[Pt+2]Cl
database_cross_reference: LINCS:LSM-36449
has_obo_namespace: chebi_ontology
id: CHEBI:124988
in_subset: 2 STAR

cefalotin
type: Class
subclass of: cephalosporin
subclass of: CHEBI_33575
subclass of: CHEBI_38101
subclass of: CHEBI_38106
subclass of: CHEBI_72588
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections.
imported from: chebi.owl
formula: C16H16N2O6S2
inchi: InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
inchikey: XIURVHNZVLADCM-IUODEOHRSA-N
mass: 396.43800
monoisotopicmass: 396.045
has_alternative_id: CHEBI:41547
has_alternative_id: CHEBI:50895
database_cross_reference: Beilstein:945586
database_cross_reference: CAS:153-61-7
database_cross_reference: DrugBank:DB00456
database_cross_reference: Drug_Central:574
database_cross_reference: HMDB:HMDB0014599
database_cross_reference: KEGG:C07761
database_cross_reference: KEGG:D07635
database_cross_reference: LINCS:LSM-15184
database_cross_reference: PDBeChem:CLS
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12569987
database_cross_reference: PMID:12833570
database_cross_reference: PMID:1384868
database_cross_reference: PMID:13963283
database_cross_reference: PMID:1701026
database_cross_reference: PMID:2083978
database_cross_reference: PMID:23472927
database_cross_reference: PMID:23680238
database_cross_reference: PMID:6176550
database_cross_reference: Patent:FR1384197
database_cross_reference: Patent:US3218318
database_cross_reference: Reaxys:945586
database_cross_reference: Wikipedia:Cephalothin
has_exact_synonym: (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_exact_synonym: 7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid
has_exact_synonym: Cefalotin
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
has_related_synonym: 7-(2'-thienylacetamido)cephalosporanic acid
has_related_synonym: 7-(2-Thienylacetamido)cephalosporanic acid
has_related_synonym: 7-(Thiophene-2-acetamido)cephalosporin
has_related_synonym: CEPHALOTHIN
has_related_synonym: CET
has_related_synonym: Cefalothin
has_related_synonym: Cephalothin
has_related_synonym: Cephalotin
has_related_synonym: cefalotin
has_related_synonym: cefalotina
has_related_synonym: cefalotine
has_related_synonym: cefalotinum
id: CHEBI:124991
in_subset: 3 STAR

N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine
type: Class
subclass of: CHEBI_64583
subclass of: Restriction
  on property: has functional parent
  some values from: behenic acid
definition: A sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C44H91N2O6P
inchikey: MBRJJFOQKYCVGM-IEZDNMIOSA-N
mass: 775.179
monoisotopicmass: 774.661
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R)-2-(docosanoylamino)-3-hydroxy-14-methylhexadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-docosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine
has_related_synonym: SM 39:0;2
has_related_synonym: SM(d17:0;3/22:0)
id: CHEBI:124992
in_subset: 3 STAR

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C33H38N2O5Si
inchi: InChI=1S/C33H38N2O5Si/c1-22-31(41(3,4)26-15-13-25(39-2)14-16-26)29(18-20-36)40-33(22)27-7-5-6-8-28(27)35(32(33)38)21-23-9-11-24(12-10-23)34-19-17-30(34)37/h5-16,22,29,31,36H,17-21H2,1-4H3/t22-,29+,31-,33+/m0/s1
inchikey: INJZEKVZBKVNHN-ZVTQMECVSA-N
mass: 570.752
monoisotopicmass: 570.255
database_cross_reference: LINCS:LSM-36650
has_obo_namespace: chebi_ontology
id: CHEBI:125184
in_subset: 2 STAR

N-tetracosanoyl-14-methylhexadecasphinganine-1-phosphocholine
type: Class
subclass of: CHEBI_64583
subclass of: Restriction
  on property: has functional parent
  some values from: tetracosanoic acid
definition: A sphingomyelin obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans.
imported from: chebi.owl
formula: C46H95N2O6P
inchikey: SDZXQUCJSHKTQH-MPJXAXDGSA-N
mass: 803.232
monoisotopicmass: 802.693
database_cross_reference: PMID:23894595
has_exact_synonym: (2S,3R)-3-hydroxy-14-methyl-2-(tetracosanoylamino)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-tetracosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine
has_related_synonym: SM 41:0;3/24:0
has_related_synonym: SM(d17:0;3/24:0)
id: CHEBI:125205
in_subset: 3 STAR

(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C37H43N5O5Si
inchi: InChI=1S/C37H43N5O5Si/c1-25-35(48(3,4)30-14-12-29(46-2)13-15-30)33(16-19-40-24-27(18-21-43)38-39-40)47-37(25)31-10-5-6-11-32(31)42(36(37)45)23-26-8-7-9-28(22-26)41-20-17-34(41)44/h5-15,22,24-25,33,35,43H,16-21,23H2,1-4H3/t25-,33+,35-,37+/m1/s1
inchikey: FTKXCBYAQTWBTF-HSLFHSRNSA-N
mass: 665.855
monoisotopicmass: 665.303
database_cross_reference: LINCS:LSM-36703
has_obo_namespace: chebi_ontology
id: CHEBI:125235
in_subset: 2 STAR

(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)-1-oxoethyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C29H39N5O8
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/h10,12,14,18,20-21,31,36,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,18?,20?,21-,29-/m0/s1
inchikey: CGZOGNUFXMNYEI-UDUHKTKDSA-N
mass: 585.650
monoisotopicmass: 585.280
database_cross_reference: LINCS:LSM-36875
has_obo_namespace: chebi_ontology
id: CHEBI:125390
in_subset: 2 STAR

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C19H17NO7
inchi: InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,13-14,21,27H,4-6H2,(H2,20,26)/t8-,9-,13?,14?,19-/m0/s1
inchikey: MDYVZYDNBUAVCN-MPIXHSIDSA-N
mass: 371.342
monoisotopicmass: 371.101
database_cross_reference: LINCS:LSM-36908
has_obo_namespace: chebi_ontology
id: CHEBI:125420
in_subset: 2 STAR

L-phenylalanine betaine
type: Class
subclass of: CHEBI_84144
subclass of: CHEBI_90138
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-phenylalanine betaine
definition: An L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine.
imported from: chebi.owl
formula: C12H17NO2
inchi: InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
inchikey: XTFQIRIHLGODFV-NSHDSACASA-N
mass: 207.269
monoisotopicmass: 207.126
smiles: C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
database_cross_reference: Reaxys:3591811
has_exact_synonym: (2S)-3-phenyl-2-(trimethylazaniumyl)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: L-N,N,N-trimethylphenylalanine
has_related_synonym: N,N,N-trimethyl-L-phenylalanine
id: CHEBI:125805
in_subset: 3 STAR

D-phenylalanine betaine
type: Class
subclass of: CHEBI_84143
subclass of: CHEBI_90138
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-phenylalanine betaine
definition: A D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine.
imported from: chebi.owl
formula: C12H17NO2
inchi: InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1
inchikey: XTFQIRIHLGODFV-LLVKDONJSA-N
mass: 207.269
monoisotopicmass: 207.126
smiles: C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
has_exact_synonym: (2R)-3-phenyl-2-(trimethylazaniumyl)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: D-N,N,N-trimethylphenylalanine
has_related_synonym: N,N,N-trimethyl-D-phenylalanine
id: CHEBI:125833
in_subset: 3 STAR

L-tyrosine betaine
type: Class
subclass of: L-tyrosine derivative
subclass of: CHEBI_90141
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-tyrosine betaine
definition: An L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine.
imported from: chebi.owl
formula: C12H17NO3
inchi: InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m0/s1
inchikey: KDVBLCRQNNLSIV-NSHDSACASA-N
mass: 223.269
monoisotopicmass: 223.121
smiles: C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
database_cross_reference: Reaxys:3908856
has_exact_synonym: (2S)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: L-N,N,N-trimethyltyrosine
has_related_synonym: N,N,N-trimethyl-L-tyrosine
id: CHEBI:126352
in_subset: 3 STAR

D-tyrosine betaine
type: Class
subclass of: CHEBI_84124
subclass of: CHEBI_90141
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-tyrosine betaine
definition: A D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine.
imported from: chebi.owl
formula: C12H17NO3
inchi: InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m1/s1
inchikey: KDVBLCRQNNLSIV-LLVKDONJSA-N
mass: 223.269
monoisotopicmass: 223.121
smiles: C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
has_exact_synonym: (2R)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: D-N,N,N-trimethyltyrosine
has_related_synonym: N,N,N-trimethyl-D-tyrosine
id: CHEBI:126432
in_subset: 3 STAR

17-(4-hydroxyphenyl)heptadecanoyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_37787
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 17-(4-hydroxyphenyl)heptadecanoic acid.
imported from: chebi.owl
formula: C33H50N5O9P
inchi: InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1
inchikey: SNPFUIGRBWOCGB-FTBITJBVSA-N
mass: 691.753
monoisotopicmass: 691.335
database_cross_reference: MetaCyc:CPD-18624
has_obo_namespace: chebi_ontology
has_related_synonym: 17-(4-hydroxyphenyl)heptadecanoyl adenylate
id: CHEBI:127781
in_subset: 3 STAR

19-(4-hydroxyphenyl)nonadecanoyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_37787
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxy group of 19-(4-hydroxyphenyl)nonadecanoic acid.
imported from: chebi.owl
formula: C35H54N5O9P
inchi: InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1
inchikey: XXXMYDPTLCPNMO-CQFMLMEWSA-N
mass: 719.806
monoisotopicmass: 719.366
database_cross_reference: MetaCyc:CPD-18659
has_obo_namespace: chebi_ontology
has_related_synonym: 19-(4-hydroxyphenyl)nonadecanoyl adenylate
id: CHEBI:128120
in_subset: 3 STAR

trans-2-coumarate
type: Class
subclass of: 2-coumarate
definition: The trans-isomer of 2-coumarate.
imported from: chebi.owl
formula: C9H7O3
inchi: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+
inchikey: PMOWTIHVNWZYFI-AATRIKPKSA-M
mass: 163.15008
monoisotopicmass: 163.040
smiles: Oc1ccccc1\C=C\C([O-])=O
database_cross_reference: Gmelin:1342074
has_exact_synonym: (2E)-3-(2-hydroxyphenyl)prop-2-enoate
has_exact_synonym: trans-2-coumarate
has_obo_namespace: chebi_ontology
has_related_synonym: (2E)-3-(2-hydroxyphenyl)acrylate
id: CHEBI:12875
in_subset: 3 STAR

trans-4-coumarate
type: Class
subclass of: CHEBI_32373
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: The trans-isomer of 4-coumarate.
imported from: chebi.owl
formula: C9H7O3
inchi: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+
inchikey: NGSWKAQJJWESNS-ZZXKWVIFSA-M
mass: 163.15008
monoisotopicmass: 163.040
smiles: Oc1ccc(cc1)\C=C\C([O-])=O
database_cross_reference: Beilstein:5513651
database_cross_reference: Gmelin:2148756
database_cross_reference: MetaCyc:COUMARATE
database_cross_reference: Reaxys:5513651
has_exact_synonym: (2E)-3-(4-hydroxyphenyl)prop-2-enoate
has_exact_synonym: trans-4-coumarate
has_obo_namespace: chebi_ontology
has_related_synonym: (2E)-3-(4-hydroxyphenyl)acrylate
has_related_synonym: trans-p-coumarate
id: CHEBI:12876
in_subset: 3 STAR

D-galactose
type: Class
subclass of: D-aldohexose
subclass of: galactose
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_exact_synonym: D-galacto-hexose
has_exact_synonym: D-galactose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Gal
id: CHEBI:12936
in_subset: 3 STAR

D-galactose 6-phosphate
type: Class
subclass of: galactose phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-galactose
imported from: chebi.owl
formula: C6H13O9P
has_exact_synonym: D-galactose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
id: CHEBI:12937
in_subset: 3 STAR

D-glucosamine 6-phosphate
type: Class
subclass of: glucosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucosamine
definition: A glucosamine phosphate that is D-glucosamine substituted by a phosphate group at position 6.
imported from: chebi.owl
formula: C6H14NO8P
database_cross_reference: HMDB:HMDB0001254
database_cross_reference: PMID:11270676
has_exact_synonym: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-2-deoxy-6-O-phosphono-D-glucose
id: CHEBI:12962
in_subset: 3 STAR

keto-D-sorbose
type: Class
subclass of: D-sorbose
subclass of: Restriction
  on property: is enantiomer of
  some values from: keto-L-sorbose
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1
inchikey: BJHIKXHVCXFQLS-PYWDMBMJSA-N
mass: 180.15588
monoisotopicmass: 180.063
smiles: OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
database_cross_reference: Beilstein:1724559
database_cross_reference: CAS:3615-56-3
has_exact_synonym: keto-D-sorbose
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
id: CHEBI:13022
in_subset: 3 STAR

pinacol
type: Class
subclass of: glycol
definition: A glycol that is ethylene glycol in which all four methylene hydrogens have been replaced by methyl groups.
imported from: chebi.owl
formula: C6H14O2
inchi: InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3
inchikey: IVDFJHOHABJVEH-UHFFFAOYSA-N
mass: 118.174
monoisotopicmass: 118.099
smiles: OC(C(O)(C)C)(C)C
database_cross_reference: Beilstein:1340501
database_cross_reference: CAS:76-09-5
database_cross_reference: Reaxys:1340501
has_exact_synonym: 2,3-dimethylbutane-2,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1,2,2-Tetramethylethylene glycol
has_related_synonym: 2,3-Dihydroxy-2,3-dimethylbutane
has_related_synonym: 2,3-Dimethyl-2,3-butanediol
has_related_synonym: 2,3-Dimethyl-2,3-dihydroxybutane
has_related_synonym: Tetramethylethylene glycol
id: CHEBI:131185
in_subset: 3 STAR

(5Z,8Z)-1,5,8-undecatriene-3,7-diol
type: Class
subclass of: glycol
subclass of: CHEBI_35681
subclass of: CHEBI_78840
definition: A glycol that is (5Z,8Z)-1,5,8-undecatriene with the two hydroxy substituents located at positions 3 and 7.
imported from: chebi.owl
formula: C11H18O2
inchi: InChI=1S/C11H18O2/c1-3-5-7-11(13)9-6-8-10(12)4-2/h4-7,9-13H,2-3,8H2,1H3/b7-5-,9-6-
inchikey: FYXKYWVJJJIYHK-BSIYMUDXSA-N
mass: 182.260
monoisotopicmass: 182.131
smiles: OC(C/C=C\C(O)/C=C\CC)C=C
has_exact_synonym: (5Z,8Z)-undeca-1,5,8-triene-3,7-diol
has_obo_namespace: chebi_ontology
id: CHEBI:131335
in_subset: 3 STAR

(8E)-undeca-1,8-dien-5-yne-3,7-diol
type: Class
subclass of: glycol
subclass of: CHEBI_35681
subclass of: CHEBI_73474
subclass of: CHEBI_78840
definition: A glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7.
imported from: chebi.owl
formula: C11H16O2
inchi: InChI=1S/C11H16O2/c1-3-5-7-11(13)9-6-8-10(12)4-2/h4-5,7,10-13H,2-3,8H2,1H3/b7-5+
inchikey: PGQGHRFGAAUNBD-FNORWQNLSA-N
mass: 180.244
monoisotopicmass: 180.115
smiles: OC(CC#CC(O)/C=C/CC)C=C
has_exact_synonym: (8E)-undeca-1,8-dien-5-yne-3,7-diol
has_obo_namespace: chebi_ontology
id: CHEBI:131336
in_subset: 3 STAR

2-deoxyhexopyranose
type: Class
subclass of: deoxyhexose
definition: Any deoxyhexose existing in the pyranose form and lacking a hydroxy group at position 2.
imported from: chebi.owl
has_exact_synonym: 2-deoxyhexopyranose
has_obo_namespace: chebi_ontology
id: CHEBI:131352
in_subset: 3 STAR

2-methyl-1,2-butanediol
type: Class
subclass of: glycol
subclass of: Restriction
  on property: has parent hydride
  some values from: isopentane
definition: A glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2.
imported from: chebi.owl
formula: C5H12O2
inchi: InChI=1S/C5H12O2/c1-3-5(2,7)4-6/h6-7H,3-4H2,1-2H3
inchikey: DOPZLYNWNJHAOS-UHFFFAOYSA-N
mass: 104.148
monoisotopicmass: 104.084
smiles: C(C(CO)(O)C)C
database_cross_reference: CAS:41051-72-3
database_cross_reference: MetaCyc:CPD-19060
database_cross_reference: Reaxys:1731915
has_exact_synonym: 2-methylbutane-1,2-diol
has_obo_namespace: chebi_ontology
id: CHEBI:131357
in_subset: 3 STAR

2-phenyl-1,2-propanediol
type: Class
subclass of: glycol
subclass of: benzenes
definition: A glycol that is cumene carrying two hydroxy substituents at positions 1 and 2
imported from: chebi.owl
formula: C9H12O2
inchi: InChI=1S/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3
inchikey: LNCZPZFNQQFXPT-UHFFFAOYSA-N
mass: 152.191
monoisotopicmass: 152.084
smiles: C=1(C(CO)(O)C)C=CC=CC1
database_cross_reference: CAS:4217-66-7
database_cross_reference: Reaxys:1936625
has_exact_synonym: 2-phenylpropane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-dihydroxy-2-phenylpropane
has_related_synonym: 1,2-dihydroxycumene
id: CHEBI:131360
in_subset: 3 STAR

disodium selenite pentahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_48843
definition: A hydrate that is the pentahydrate form of disodium selenite.
imported from: chebi.owl
formula: H10Na2O8Se
inchi: InChI=1S/2Na.H2O3Se.5H2O/c;;1-4(2)3;;;;;/h;;(H2,1,2,3);5*1H2/q2*+1;;;;;;/p-2
inchikey: TUANAMBRHOLYTH-UHFFFAOYSA-L
mass: 263.014
monoisotopicmass: 263.934
smiles: [Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O
database_cross_reference: CAS:26970-82-1
database_cross_reference: PMID:15259772
database_cross_reference: PMID:15559373
database_cross_reference: PMID:16126997
database_cross_reference: PMID:17873396
database_cross_reference: PMID:24479345
database_cross_reference: PMID:24716537
database_cross_reference: Reaxys:14666014
database_cross_reference: Wikipedia:Sodium_selenite
has_exact_synonym: sodium selenite--water (1/5)
has_obo_namespace: chebi_ontology
has_related_synonym: Na2SeO3.5H2O
has_related_synonym: Selenious acid disodium salt, pentahydrate
has_related_synonym: Sodium selenite pentahydrate
has_related_synonym: disodium selenite hydrate
has_related_synonym: sodium selenite hydrate
id: CHEBI:131361
in_subset: 3 STAR

disodium tetraborate decahydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_46662
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_38892
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35225
definition: A hydrate that is the decahydrate form of disodium tetraborate.
imported from: chebi.owl
formula: B4H24Na2O19
inchi: InChI=1S/B4H4O9.2Na.10H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;;;/h5-8H;;;10*1H2/q-2;2*+1;;;;;;;;;;
inchikey: WGXQAZYFZVZEGQ-UHFFFAOYSA-N
mass: 417.403
monoisotopicmass: 418.108
smiles: O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O
database_cross_reference: CAS:1303-96-4
database_cross_reference: MetaCyc:CPD0-2506
database_cross_reference: PMID:25159521
database_cross_reference: PMID:26891456
database_cross_reference: Reaxys:14639166
database_cross_reference: Reaxys:16805101
database_cross_reference: Reaxys:22037092
database_cross_reference: Wikipedia:Borax
has_obo_namespace: chebi_ontology
has_related_synonym: Borax
has_related_synonym: Borax decahydrate
has_related_synonym: Na2[B4O5(OH)4].10H2O
has_related_synonym: Sodium biborate decahydrate
has_related_synonym: Sodium borate
has_related_synonym: Sodium borate decahydrate
has_related_synonym: Sodium pyroboInOwlrate decahydrate
has_related_synonym: Sodium tetraborate
has_related_synonym: Sodium tetraborate decahydrate
has_related_synonym: sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/10)
id: CHEBI:131366
in_subset: 3 STAR

2-methylene-1,4-butanediol
type: Class
subclass of: homoallylic alcohol
subclass of: primary allylic alcohol
subclass of: glycol
definition: A glycol that is 1,4-butanediol substituted at position 2 by a methylidene group.
imported from: chebi.owl
formula: C5H10O2
inchi: InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h6-7H,1-4H2
inchikey: YAJSVGNJAFUMAC-UHFFFAOYSA-N
mass: 102.132
monoisotopicmass: 102.068
smiles: OCCC(CO)=C
database_cross_reference: Chemspider:9621150
database_cross_reference: Reaxys:1740358
has_exact_synonym: 2-methylidenebutane-1,4-diol
has_obo_namespace: chebi_ontology
id: CHEBI:131368
in_subset: 3 STAR

iron(3+) phosphate
type: Class
subclass of: inorganic phosphate
subclass of: iron molecular entity
subclass of: Restriction
  on property: has_part
  some values from: iron(3+)
definition: An inorganic phosphate having Fe(3+) as the counterion.
imported from: chebi.owl
formula: FeO4P
inchi: InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
inchikey: WBJZTOZJJYAKHQ-UHFFFAOYSA-K
mass: 150.817
monoisotopicmass: 150.888
smiles: [Fe+3].[O-]P([O-])(=O)[O-]
database_cross_reference: CAS:10045-86-0
database_cross_reference: PMID:25582353
database_cross_reference: Reaxys:11343340
database_cross_reference: Wikipedia:Iron(III)_phosphate
has_exact_synonym: iron(3+) phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: FePO4
has_related_synonym: Ferric orthophosphate
has_related_synonym: Iron orthophosphate
has_related_synonym: Iron phosphate
has_related_synonym: ferric phosphate
has_related_synonym: iron(III) phosphate
id: CHEBI:131371
in_subset: 3 STAR

iron(3+) phosphate tetrahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: iron(3+) phosphate
definition: A hydrate that is the tetrahydrate form of iron(3+) phosphate.
imported from: chebi.owl
formula: FeH8O8P
inchi: InChI=1S/Fe.H3O4P.4H2O/c;1-5(2,3)4;;;;/h;(H3,1,2,3,4);4*1H2/q+3;;;;;/p-3
inchikey: RTOYJIFECJCKIK-UHFFFAOYSA-K
mass: 222.878
monoisotopicmass: 222.931
smiles: [Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O
database_cross_reference: Wikipedia:Iron(III)_phosphate
has_exact_synonym: iron(3+) phosphate--water (1/4)
has_obo_namespace: chebi_ontology
has_related_synonym: FePO4.4H2O
has_related_synonym: ferric orthophosphate tetrahydrate
has_related_synonym: ferric phosphate tetrahydrate
has_related_synonym: iron(3+) orthophosphate tetrahydrate
has_related_synonym: iron(III) orthophosphate tetrahydrate
has_related_synonym: iron(III) phosphate tetrahydrate
id: CHEBI:131372
in_subset: 3 STAR

ferrous ammonium sulfate heptahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_76243
definition: A hydrate that is the heptahydrate form of ferrous ammonium sulfate.
imported from: chebi.owl
formula: FeH22N2O15S2
inchi: InChI=1S/Fe.2H3N.2H2O4S.7H2O/c;;;2*1-5(2,3)4;;;;;;;/h;2*1H3;2*(H2,1,2,3,4);7*1H2/q+2;;;;;;;;;;;/p-2
inchikey: CFUNAYGQFFNNSD-UHFFFAOYSA-L
mass: 410.156
monoisotopicmass: 409.981
smiles: O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]
database_cross_reference: Reaxys:17140490
database_cross_reference: Wikipedia:Ammonium_iron(II)_sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: ammonium iron(2+) sulfate--water (1/7)
has_related_synonym: ammonium iron(II) sulfate heptahydrate
has_related_synonym: ferrous ammonium sulfate
id: CHEBI:131378
in_subset: 3 STAR

2,2,4,4,6,8,8-heptamethylnonane
type: Class
subclass of: alkane
definition: A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
imported from: chebi.owl
formula: C16H34
inchi: InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3
inchikey: VCLJODPNBNEBKW-UHFFFAOYSA-N
mass: 226.442
monoisotopicmass: 226.266
smiles: CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C
database_cross_reference: CAS:4390-04-9
database_cross_reference: Reaxys:1840009
database_cross_reference: Wikipedia:Isocetane
has_exact_synonym: 2,2,4,4,6,8,8-heptamethylnonane
has_obo_namespace: chebi_ontology
has_related_synonym: heptamethylnonane
has_related_synonym: isocetane
id: CHEBI:131383
in_subset: 3 STAR

iron(3+) sulfate hydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_53438
definition: A hydrate that is the monohydrate form of iron(3+) sulfate.
imported from: chebi.owl
formula: Fe2H2O13S3
inchi: InChI=1S/2Fe.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6
inchikey: VXWSFRMTBJZULV-UHFFFAOYSA-H
mass: 417.897
monoisotopicmass: 417.736
smiles: [Fe+3].[Fe+3].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].O
database_cross_reference: CAS:43059-01-4
database_cross_reference: Wikipedia:Iron(III)_sulfate
has_exact_synonym: iron(3+) sulfate--water (1/1)
has_obo_namespace: chebi_ontology
has_related_synonym: Ferric trisulfate monohydrate
has_related_synonym: ferric sulfate hydrate
has_related_synonym: ferric sulfate monohydrate
has_related_synonym: iron(3+) sulfate monohydrate
has_related_synonym: iron(III) sulfate hydrate
has_related_synonym: iron(III) sulfate monohydrate
id: CHEBI:131387
in_subset: 3 STAR

magnesium citrate
type: Class
subclass of: CHEBI_33975
definition: A magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio.
imported from: chebi.owl
formula: C6H6MgO7
inchi: InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
inchikey: DIXGJWCZQHXZNR-UHFFFAOYSA-L
mass: 214.413
monoisotopicmass: 213.996
smiles: C(CC([O-])=O)(O)(CC([O-])=O)C(O)=O.[Mg+2]
database_cross_reference: CAS:144-23-0
database_cross_reference: PMID:26272858
database_cross_reference: PMID:26751113
database_cross_reference: PMID:26818765
database_cross_reference: PMID:26886637
database_cross_reference: Reaxys:15570024
database_cross_reference: Wikipedia:Magnesium_citrate
has_exact_synonym: magnesium 3-carboxy-3-hydroxypentanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: E345
has_related_synonym: Magnesium citrate dibasic
has_related_synonym: Magnesium hydrogen citrate
id: CHEBI:131389
in_subset: 3 STAR

trimagnesium dicitrate
type: Class
subclass of: CHEBI_33975
definition: A magnesium salt composed of magnesium and citrate ions in a 3:2 ratio.
imported from: chebi.owl
formula: C12H10Mg3O14
inchi: InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
inchikey: PLSARIKBYIPYPF-UHFFFAOYSA-H
mass: 451.115
monoisotopicmass: 449.962
smiles: [Mg+2].[Mg+2].[Mg+2].C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O.C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O
database_cross_reference: CAS:3344-18-1
database_cross_reference: Reaxys:6674777
database_cross_reference: Wikipedia:Magnesium_citrate_(3:2)
has_exact_synonym: magnesium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)
has_obo_namespace: chebi_ontology
has_related_synonym: Magnesium citrate
has_related_synonym: magnesium dicitrate
has_related_synonym: trimagnesium citrate
id: CHEBI:131391
in_subset: 3 STAR

magnesium dichloride dihydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_36093
subclass of: CHEBI_51234
subclass of: Restriction
  on property: has_part
  some values from: CHEBI 6636
definition: A hydrate that is the dihydrate form of magnesium dichloride.
imported from: chebi.owl
formula: Cl2H4MgO2
inchi: InChI=1S/2ClH.Mg.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2
inchikey: DARFZFVWKREYJJ-UHFFFAOYSA-L
mass: 131.241
monoisotopicmass: 129.944
smiles: O.O.[Mg+2].[Cl-].[Cl-]
database_cross_reference: PMID:16833602
database_cross_reference: Reaxys:16471381
has_obo_namespace: chebi_ontology
has_related_synonym: MgCl2.2H2O
has_related_synonym: magnesium chloride dihydrate
has_related_synonym: magnesium dichloride--water (1/2)
id: CHEBI:131394
in_subset: 3 STAR

manganese(II) chloride dihydrate
type: Class
subclass of: CHEBI_35117
subclass of: CHEBI_35505
subclass of: CHEBI_36093
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_63041
definition: A hydrate that is the dihydrate form of manganese(II) chloride.
imported from: chebi.owl
formula: Cl2H4MnO2
inchi: InChI=1S/2ClH.Mn.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2
inchikey: BEYCFZBNRLPHEP-UHFFFAOYSA-L
mass: 161.874
monoisotopicmass: 160.897
smiles: O.O.Cl[Mn]Cl
has_exact_synonym: dichloromanganese--water (1/2)
has_exact_synonym: manganese(2+) chloride--water (1/2)
has_obo_namespace: chebi_ontology
has_related_synonym: manganese chloride dihydrate
has_related_synonym: manganese dichloride dihydrate
has_related_synonym: manganese(2+) chloride dihydrate
id: CHEBI:131395
in_subset: 3 STAR

hexopyranosyl hexopyranoside
type: Class
subclass of: glycosyl glycoside
definition: A disaccharide formed by a (1<->1)-glycosidic bond between two hexopyranose units.
imported from: chebi.owl
has_exact_synonym: hexopyranosyl hexopyranoside
has_obo_namespace: chebi_ontology
id: CHEBI:131401
in_subset: 3 STAR

12-methylpentadecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: saturated fatty acid
subclass of: CHEBI_62499
definition: A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12.
imported from: chebi.owl
formula: C16H32O2
inchi: InChI=1S/C16H32O2/c1-3-12-15(2)13-10-8-6-4-5-7-9-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
inchikey: CUIYLSQWWZQCFB-UHFFFAOYSA-N
mass: 256.425
monoisotopicmass: 256.240
smiles: C(CCCCCC(CCC)C)CCCCC(O)=O
database_cross_reference: PMID:11055386
database_cross_reference: PMID:26225744
database_cross_reference: Reaxys:1864793
has_exact_synonym: 12-methylpentadecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: C15:0-12-methyl
id: CHEBI:131411
in_subset: 3 STAR

13-methylpentadecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: saturated fatty acid
subclass of: CHEBI_62499
definition: A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13.
imported from: chebi.owl
formula: C16H32O2
inchi: InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
inchikey: WWASUAHHCLARMF-UHFFFAOYSA-N
mass: 256.425
monoisotopicmass: 256.240
smiles: C(CCCCCCC(CC)C)CCCCC(O)=O
database_cross_reference: CAS:20121-96-4
database_cross_reference: PMID:115510
database_cross_reference: PMID:23475189
database_cross_reference: Reaxys:1707799
has_exact_synonym: 13-methylpentadecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Anteisopalmitic acid
has_related_synonym: C15:0-13-methyl
id: CHEBI:131414
in_subset: 3 STAR

(3E)-3-(methoxyimino)propane-1,2-diol
type: Class
subclass of: glycol
subclass of: CHEBI_36816
definition: An oxime O-ether obtained by formal condensation of glyceraldehyde with O-methylhydroxylamine.
imported from: chebi.owl
formula: C4H9NO3
inchi: InChI=1S/C4H9NO3/c1-8-5-2-4(7)3-6/h2,4,6-7H,3H2,1H3/b5-2+
inchikey: TZOTURNLXUYTEM-GORDUTHDSA-N
mass: 119.119
monoisotopicmass: 119.058
smiles: OC(CO)\C=N\OC
database_cross_reference: Reaxys:4126952
has_exact_synonym: (3E)-3-(methoxyimino)propane-1,2-diol
has_obo_namespace: chebi_ontology
id: CHEBI:131415
in_subset: 3 STAR

PC(20:5/20:5)
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two phosphatidyl acyl groups each contain 20 carbons and 5 double bonds.
imported from: chebi.owl
formula: C10H18NO8PR2
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:23475189
has_obo_namespace: chebi_ontology
has_related_synonym: phosphatidylcholine (20:5/20:5)
id: CHEBI:131425
in_subset: 3 STAR

phosphatidylcholine 39:4
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 39 carbons in total with 4 double bonds.
imported from: chebi.owl
formula: C47H86NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:23475189
has_obo_namespace: chebi_ontology
has_related_synonym: PC(39:4)
id: CHEBI:131427
in_subset: 3 STAR

phosphatidylcholine 39:5
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 39 carbons in total with 5 double bonds.
imported from: chebi.owl
formula: C47H84NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:23475189
has_obo_namespace: chebi_ontology
has_related_synonym: PC(39:5)
id: CHEBI:131428
in_subset: 3 STAR

phosphatidylcholine 39:6
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 39 carbons in total with 6 double bonds.
imported from: chebi.owl
formula: C47H82NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:23475189
has_obo_namespace: chebi_ontology
has_related_synonym: PC(39:6)
id: CHEBI:131430
in_subset: 3 STAR

pyrrolobenzodiazepine
type: Class
subclass of: organic heterotricyclic compound
subclass of: CHEBI_38101
definition: Any organic heterotricyclic compound with a skeleton consisting of a pyrrole ring ortho-fused at any position to a benzodiazepine bicyclic system.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrrolobenzodiazepines
id: CHEBI:131437
in_subset: 3 STAR

phosphatidylcholine 29:1
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 28 carbons in total with 1 double bond.
imported from: chebi.owl
formula: C37H72NO8P
mass: 689.9432
monoisotopicmass: 689.500
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
database_cross_reference: PMID:25502724
has_obo_namespace: chebi_ontology
has_related_synonym: PC 29:1
has_related_synonym: PC(29:1)
has_related_synonym: phosphatidylcholine(29:1)
id: CHEBI:131438
in_subset: 3 STAR

phosphatidylcholine 35:3
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 35 carbons in total with 3 double bonds.
imported from: chebi.owl
formula: C43H80NO8P
mass: 770.0710
monoisotopicmass: 769.562
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 35:3
has_related_synonym: PC(35:3)
has_related_synonym: phosphatidylcholine(35:3)
id: CHEBI:131439
in_subset: 3 STAR

phosphatidylcholine 42:7
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 42 carbons in total with 7 double bonds.
imported from: chebi.owl
formula: C50H86NO8P
mass: 860.1935
monoisotopicmass: 859.609
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
database_cross_reference: PMID:25502724
has_obo_namespace: chebi_ontology
has_related_synonym: PC 42:7
has_related_synonym: PC(42:7)
has_related_synonym: phosphatidylcholine(42:7)
id: CHEBI:131440
in_subset: 3 STAR

phosphatidylcholine 16:2
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two phosphatidyl acyl groups contain a total of 16 carbons and 2 double bonds.
imported from: chebi.owl
formula: C24H44NO8P
mass: 505.583
monoisotopicmass: 505.280
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
database_cross_reference: PMID:25502724
has_obo_namespace: chebi_ontology
has_related_synonym: PC 16:2
has_related_synonym: PC(16:2)
has_related_synonym: phosphatidylcholine(16:2)
id: CHEBI:131441
in_subset: 3 STAR

2,6-dihydroxybenzoate
type: Class
subclass of: CHEBI_36084
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_68465
definition: A dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C7H5O4
inchi: InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1
inchikey: AKEUNCKRJATALU-UHFFFAOYSA-M
mass: 153.112
monoisotopicmass: 153.019
smiles: C1=CC(=C(C(=C1)O)C([O-])=O)O
database_cross_reference: MetaCyc:CPD-8816
database_cross_reference: PMID:15466039
database_cross_reference: Reaxys:3950473
has_exact_synonym: 2,6-dihydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 6-hydroxysalicylate
has_related_synonym: gamma-resorcylate
id: CHEBI:131450
in_subset: 3 STAR

sphingomyelin d18:1/18:3
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72521
subclass of: Restriction
  on property: has functional parent
  some values from: octadecatrienoic acid
definition: A sphingomyelin d18:1 in which the total number of carbons in the fatty acyl group is 18 with 3 double bonds.
imported from: chebi.owl
formula: C41H77N2O6P
mass: 724.551926
monoisotopicmass: 724.552
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: N-octadecatrienoylsphingosine-1-phosphocholine
has_related_synonym: SM d18:1/18:3
has_related_synonym: SM(d18:1/18:3)
has_related_synonym: sphingomyelin(d18:1/18:3)
id: CHEBI:131458
in_subset: 3 STAR

sphingomyelin d18:1/20:1
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72524
definition: A sphingomyelin d18:1 in which the total number of carbons in the fatty acyl group is 20 with 1 double bond.
imported from: chebi.owl
formula: C43H85N2O6P
mass: 757.1186
monoisotopicmass: 756.615
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: N-icosenoylsphingosine-1-phosphocholine
has_related_synonym: SM d18:1/20:1
has_related_synonym: SM(d18:1/20:1)
has_related_synonym: sphingomyelin(d18:1/20:1)
id: CHEBI:131459
in_subset: 3 STAR

sphingomyelin d18:1/23:3
type: Class
subclass of: sphingomyelin d18:1
definition: A sphingomyelin d18:1 in which the total number of carbons in the fatty acyl group is 23 with 3 double bonds.
imported from: chebi.owl
formula: C46H87N2O6P
mass: 794.630176
monoisotopicmass: 794.630
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: SM d18:1/23:3
has_related_synonym: SM(d18:1/23:3)
has_related_synonym: sphingomyelin(d18:1/23:3)
id: CHEBI:131460
in_subset: 3 STAR

sphingomyelin d18:1/25:2
type: Class
subclass of: sphingomyelin d18:1
definition: A sphingomyelin d18:1 in which the total number of carbons in the fatty acyl group is 25 with 2 double bonds.
imported from: chebi.owl
formula: C48H93N2O6P
mass: 824.677126
monoisotopicmass: 824.677
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: SM d18:1/25:2
has_related_synonym: SM(d18:1/25:2)
has_related_synonym: sphingomyelin(d18:1/25:2)
id: CHEBI:131478
in_subset: 3 STAR

1,2-dihexanoyl-sn-glycero-3-phosphate
type: Class
subclass of: 1,2-diacyl-sn-glycerol 3-phosphate
subclass of: CHEBI_87656
definition: A 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl.
imported from: chebi.owl
formula: C15H29O8P
inchi: InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
inchikey: SFZZRGHNPILUOD-CYBMUJFWSA-N
mass: 368.360
monoisotopicmass: 368.160
database_cross_reference: LIPID_MAPS_instance:LMGP10010020
database_cross_reference: PDBeChem:44E
database_cross_reference: PMID:26777395
has_exact_synonym: (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 06:0 PA
has_related_synonym: 1,2-dicaproyl-sn-glycero-3-phosphate
has_related_synonym: 1,2-dihexanoyl-sn-glycero-3-phosphatidic acid
has_related_synonym: PA(12:0)
has_related_synonym: PA(6:0/6:0)
has_related_synonym: hexanoic acid, (R)-1-[(phosphonooxy)methyl]-1,2-ethanediyl ester
id: CHEBI:131508
in_subset: 3 STAR

manganese(II) sulfate hexahydrate
type: Class
subclass of: manganese molecular entity
subclass of: CHEBI_35505
subclass of: CHEBI_51336
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_86360
definition: A hydrate that is the hexahydrate form of manganese(II) sulfate.
imported from: chebi.owl
formula: H12MnO10S
inchi: InChI=1S/Mn.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2
inchikey: MHWHABOIZXUXES-UHFFFAOYSA-L
mass: 259.093
monoisotopicmass: 258.953
smiles: O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
database_cross_reference: Reaxys:16859675
database_cross_reference: Wikipedia:Manganese(II)_sulfate
has_exact_synonym: manganese(2+) sulfate--water (1/6)
has_obo_namespace: chebi_ontology
has_related_synonym: MnSO4.6H2O
has_related_synonym: manganese(2+) sulfate hexahydrate
has_related_synonym: manganese(2+) sulphate hexahydrate
has_related_synonym: manganese(II) sulphate hexahydrate
id: CHEBI:131523
in_subset: 3 STAR

manganese(II) sulfate pentahydrate
type: Class
subclass of: manganese molecular entity
subclass of: CHEBI_35505
subclass of: CHEBI_51336
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_86360
definition: A hydrate that is the pentahydrate form of manganese(II) sulfate.
imported from: chebi.owl
formula: H10MnO9S
inchi: InChI=1S/Mn.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2
inchikey: SCVOEYLBXCPATR-UHFFFAOYSA-L
mass: 241.078
monoisotopicmass: 240.943
smiles: O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O
database_cross_reference: Reaxys:13431229
database_cross_reference: Wikipedia:Manganese(II)_sulfate
has_exact_synonym: manganese(2+) sulfate--water (1/5)
has_obo_namespace: chebi_ontology
has_related_synonym: MnSO4.5H2O
has_related_synonym: manganese(2+) sulfate pentahydrate
has_related_synonym: manganese(2+) sulphate pentahydrate
has_related_synonym: manganese(II) sulphate pentahydrate
id: CHEBI:131524
in_subset: 3 STAR

poly[(R)-3-hydroxybutyrate]
type: Class
subclass of: CHEBI_53389
definition: A poly(hydroxybutyrate) composed of repeating (R)-3-hydroxybutyryl units.
imported from: chebi.owl
formula: (C4H6O2)n
mass: 0.0
database_cross_reference: Reaxys:8475548
has_exact_synonym: poly{oxy[(1R)-1-methyl-3-oxopropane-1,3-diyl]}
has_obo_namespace: chebi_ontology
has_related_synonym: poly[(3R)-hydroxybutyrate]
id: CHEBI:131525
in_subset: 3 STAR

potassium carbonate
type: Class
subclass of: potassium salt
subclass of: CHEBI_46721
definition: A potassium salt that is the dipotassium salt of carbonic acid.
imported from: chebi.owl
formula: CK2O3
inchi: InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
inchikey: BWHMMNNQKKPAPP-UHFFFAOYSA-L
mass: 138.206
monoisotopicmass: 137.912
smiles: [O-]C([O-])=O.[K+].[K+]
database_cross_reference: CAS:584-08-7
database_cross_reference: KEGG:D02038
database_cross_reference: PMID:26638140
database_cross_reference: PMID:26656574
database_cross_reference: PMID:26810599
database_cross_reference: PMID:26848047
database_cross_reference: Reaxys:4267587
database_cross_reference: Wikipedia:Potassium_carbonate
has_exact_synonym: dipotassium carbonate
has_obo_namespace: chebi_ontology
has_related_synonym: Carbonate of potash
has_related_synonym: Carbonic acid, dipotassium salt
has_related_synonym: K2CO3
has_related_synonym: Kaliumcarbonat
has_related_synonym: Potassium carbonate, anhydrous
id: CHEBI:131526
in_subset: 3 STAR

dipotassium hydrogen phosphate
type: Class
subclass of: inorganic phosphate
subclass of: potassium salt
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35225
definition: A potassium salt that is the dipotassium salt of phosphoric acid.
imported from: chebi.owl
formula: HK2O4P
formula: HO4P.2K
inchi: InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2
inchikey: ZPWVASYFFYYZEW-UHFFFAOYSA-L
mass: 174.176
monoisotopicmass: 173.889
smiles: P(=O)([O-])([O-])O.[K+].[K+]
has_alternative_id: CHEBI:32031
database_cross_reference: CAS:7758-11-4
database_cross_reference: KEGG:C13197
database_cross_reference: KEGG:D02403
database_cross_reference: MetaCyc:CPD0-2433
database_cross_reference: Reaxys:11343458
database_cross_reference: Wikipedia:Dipotassium_phosphate
has_exact_synonym: dipotassium hydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: Dibasic potassium phosphate
has_related_synonym: Dipotassium hydrogenorthophosphate
has_related_synonym: Dipotassium monohydrogen phosphate
has_related_synonym: Dipotassium monophosphate
has_related_synonym: Dipotassium orthophosphate
has_related_synonym: Dipotassium phosphate
has_related_synonym: Hydrogen dipotassium phosphate
has_related_synonym: K2HPO4
has_related_synonym: Phosphoric acid, dipotassium salt
has_related_synonym: Potassium dibasic phosphate
has_related_synonym: Potassium monohydrogen phosphate
has_related_synonym: Potassium monophosphate
has_related_synonym: Potassium phosphate (dibasic)
has_related_synonym: Potassium phosphate, dibasic
has_related_synonym: dipotassium hydrogenphosphate
has_related_synonym: potassium dibasic phosphate trihydrate
id: CHEBI:131527
in_subset: 3 STAR

aurachin B
type: Class
subclass of: quinoline N-oxide
subclass of: CHEBI_74818
subclass of: CHEBI_78840
subclass of: CHEBI_90917
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: An A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4.
imported from: chebi.owl
formula: C25H33NO2
inchi: InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
inchikey: ZNSLRZHNFFXDSE-YEFHWUCQSA-N
mass: 379.536
monoisotopicmass: 379.251
smiles: C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C)[O-]
database_cross_reference: CAS:108354-12-7
database_cross_reference: KNApSAcK:C00017846
database_cross_reference: MetaCyc:CPD-15910
database_cross_reference: PMID:21979787
database_cross_reference: PMID:22907798
database_cross_reference: PMID:25209961
database_cross_reference: PMID:3106289
has_exact_synonym: 2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1lambda(5)-quinolin-3-ol
has_exact_synonym: Aurachin B
has_obo_namespace: chebi_ontology
id: CHEBI:131528
in_subset: 3 STAR

pyridoxal hydrochloride
type: Class
subclass of: CHEBI_36807
subclass of: CHEBI_38188
definition: A hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid.
imported from: chebi.owl
formula: C8H10ClNO3
inchi: InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H
inchikey: FCHXJFJNDJXENQ-UHFFFAOYSA-N
mass: 203.623
monoisotopicmass: 203.035
smiles: C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl
database_cross_reference: CAS:65-22-5
database_cross_reference: PMID:26196932
database_cross_reference: Reaxys:3656994
database_cross_reference: Wikipedia:Pyridoxal
has_exact_synonym: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride
has_exact_synonym: 4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride
has_related_synonym: 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde, hydrochloride
has_related_synonym: Pyridoxal HCl
has_related_synonym: Vitamin B6 hydrochloride
id: CHEBI:131529
in_subset: 3 STAR

pyridoxamine hydrochloride
type: Class
subclass of: CHEBI_36807
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy.
imported from: chebi.owl
formula: C8H13ClN2O2
inchi: InChI=1S/C8H12N2O2.ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;/h3,11-12H,2,4,9H2,1H3;1H
inchikey: PFIPZKASKUWLHH-UHFFFAOYSA-N
mass: 204.654
monoisotopicmass: 204.067
smiles: C1(O)=C(C)N=CC(CO)=C1CN.Cl
database_cross_reference: CAS:5103-96-8
database_cross_reference: Reaxys:3709145
database_cross_reference: Wikipedia:Pyridoxamine
has_exact_synonym: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
has_exact_synonym: [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methanaminium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol hydrochloride
has_related_synonym: Pyridoxamine HCl
has_related_synonym: pyridoxamine monohydrochloride
id: CHEBI:131531
in_subset: 3 STAR

3'-L-alanyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_61164
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C13H19N6O8P
inchi: InChI=1S/C13H19N6O8P/c1-5(14)13(21)27-9-6(2-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,2,14H2,1H3,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1
inchikey: ZUGFBNMTMJLCQZ-MACXSXHHSA-N
mass: 418.300
monoisotopicmass: 418.100
database_cross_reference: Reaxys:5319086
has_exact_synonym: 3'-O-L-alanyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-alanyl-AMP
has_related_synonym: 3'-O-L-alanyladenosine 5'-monophosphate
has_related_synonym: 3'-O-alanyl-AMP
has_related_synonym: 3'-alanyl-AMP
id: CHEBI:131551
in_subset: 3 STAR

3'-L-arginyl-AMP
type: Class
subclass of: L-arginine ester
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H26N9O8P
inchi: InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(27)33-11-8(4-31-34(28,29)30)32-14(10(11)26)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26H,1-4,17H2,(H2,18,22,23)(H4,19,20,21)(H2,28,29,30)/t7-,8+,10+,11+,14+/m0/s1
inchikey: JAFMAYNQPYEUQD-TWBCTODHSA-N
mass: 503.408
monoisotopicmass: 503.164
has_exact_synonym: 3'-O-L-arginyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-arginyl-AMP
has_related_synonym: 3'-O-L-arginyladenosine 5'-monophosphate
has_related_synonym: 3'-O-arginyl-AMP
has_related_synonym: 3'-arginyl-AMP
id: CHEBI:131552
in_subset: 3 STAR

3'-L-asparaginyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_52987
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C14H20N7O9P
inchi: InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23H,1-2,15H2,(H2,16,22)(H2,17,18,19)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1
inchikey: YDJHJCXYZGIQQC-VWJPMABRSA-N
mass: 461.324
monoisotopicmass: 461.106
has_exact_synonym: 3'-O-L-asparaginyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-asparaginyl-AMP
has_related_synonym: 3'-O-L-asparaginyladenosine 5'-monophosphate
has_related_synonym: 3'-O-asparaginyl-AMP
has_related_synonym: 3'-asparaginyl-AMP
id: CHEBI:131553
in_subset: 3 STAR

3'-L-aspartyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_83978
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C14H19N6O10P
inchi: InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23H,1-2,15H2,(H,21,22)(H2,16,17,18)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1
inchikey: XNGHDSHIEWVMCS-VWJPMABRSA-N
mass: 462.309
monoisotopicmass: 462.090
has_exact_synonym: 3'-O-L-alpha-aspartyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-aspartyl-AMP
has_related_synonym: 3'-O-L-aspartyladenosine 5'-monophosphate
has_related_synonym: 3'-O-aspartyl-AMP
has_related_synonym: 3'-aspartyl-AMP
id: CHEBI:131554
in_subset: 3 STAR

3'-L-cysteinyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_61894
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C13H19N6O8PS
inchi: InChI=1S/C13H19N6O8PS/c14-5(2-29)13(21)27-9-6(1-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20,29H,1-2,14H2,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1
inchikey: OFDXOPRRACFJPL-MACXSXHHSA-N
mass: 450.366
monoisotopicmass: 450.072
has_exact_synonym: 3'-O-L-cysteinyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-cysteinyl-AMP
has_related_synonym: 3'-O-L-cysteinyladenosine 5'-monophosphate
has_related_synonym: 3'-O-cysteinyl-AMP
has_related_synonym: 3'-cysteinyl-AMP
id: CHEBI:131555
in_subset: 3 STAR

3'-(N-formyl-L-methionyl)-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_84121
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H23N6O9PS
inchi: InChI=1S/C16H23N6O9PS/c1-33-3-2-8(21-7-23)16(25)31-12-9(4-29-32(26,27)28)30-15(11(12)24)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,24H,2-4H2,1H3,(H,21,23)(H2,17,18,19)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1
inchikey: NXOGAYJSSKEKJM-OPYVMVOTSA-N
mass: 506.429
monoisotopicmass: 506.098
has_exact_synonym: 3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-(N-formylmethionyl)-AMP
has_related_synonym: 3'-O-(N-formyl-L-methionyl)-AMP
has_related_synonym: 3'-O-(N-formyl-L-methionyl)adenosine 5'-monophosphate
has_related_synonym: 3'-O-(N-formylmethionyl)-AMP
id: CHEBI:131556
in_subset: 3 STAR

3'-L-glutaminyl-AMP
type: Class
subclass of: L-glutamine derivative
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-glutaminyl derivative that is the ester obtained by formal condensation of the carboxy group of L-glutamine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C15H22N7O9P
inchi: InChI=1S/C15H22N7O9P/c16-6(1-2-8(17)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)22-5-21-9-12(18)19-4-20-13(9)22/h4-7,10-11,14,24H,1-3,16H2,(H2,17,23)(H2,18,19,20)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1
inchikey: SJJRBEXXUDTCDB-LTOLZBHSSA-N
mass: 475.351
monoisotopicmass: 475.122
has_exact_synonym: 3'-O-L-glutaminyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-glutaminyl-AMP
has_related_synonym: 3'-O-L-glutaminyladenosine 5'-monophosphate
has_related_synonym: 3'-O-glutaminyl-AMP
has_related_synonym: 3'-glutaminyl-AMP
id: CHEBI:131558
in_subset: 3 STAR

3'-L-glutamyl-AMP
type: Class
subclass of: L-glutamyl ester
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-glutamyl ester obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C15H21N6O10P
inchi: InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24H,1-3,16H2,(H,22,23)(H2,17,18,19)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1
inchikey: KLZIZLPSMYEEDK-LTOLZBHSSA-N
mass: 476.336
monoisotopicmass: 476.106
has_exact_synonym: 3'-O-L-alpha-glutamyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-glutamyl-AMP
has_related_synonym: 3'-O-L-glutamyladenosine 5'-monophosphate
has_related_synonym: 3'-O-glutamyl-AMP
has_related_synonym: 3'-glutamyl-AMP
id: CHEBI:131559
in_subset: 3 STAR

3'-glycyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_50852
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: A glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C12H17N6O8P
inchi: InChI=1S/C12H17N6O8P/c13-1-6(19)26-9-5(2-24-27(21,22)23)25-12(8(9)20)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2,13H2,(H2,14,15,16)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
inchikey: LPXHMYZVWBYXCR-JJNLEZRASA-N
mass: 404.273
monoisotopicmass: 404.085
database_cross_reference: Reaxys:6757252
has_exact_synonym: 3'-O-glycyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-glycyl-AMP
has_related_synonym: 3'-O-glycyladenosine 5'-monophosphate
id: CHEBI:131560
in_subset: 3 STAR

3'-L-histidyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84076
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H21N8O8P
inchi: InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29)/t8-,9+,11+,12+,15+/m0/s1
inchikey: RFYALXSQLZNRJP-OPYVMVOTSA-N
mass: 484.361
monoisotopicmass: 484.122
has_exact_synonym: 3'-O-L-histidyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-histidyl-AMP
has_related_synonym: 3'-O-L-histidyladenosine 5'-monophosphate
has_related_synonym: 3'-O-histidyl-AMP
has_related_synonym: 3'-histidyl-AMP
id: CHEBI:131566
in_subset: 3 STAR

3'-L-isoleucyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84111
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H25N6O8P
inchi: InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(24)30-12-8(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t7-,8+,9-,11+,12+,15+/m0/s1
inchikey: DWZGHQUTMLSLKD-XATJSACLSA-N
mass: 460.380
monoisotopicmass: 460.147
has_exact_synonym: 3'-O-L-isoleucyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-isoleucyl-AMP
has_related_synonym: 3'-O-L-isoleucyladenosine 5'-monophosphate
has_related_synonym: 3'-O-isoleucyl-AMP
has_related_synonym: 3'-isoleucyl-AMP
id: CHEBI:131567
in_subset: 3 STAR

3'-L-leucyl-AMP
type: Class
subclass of: L-leucine derivative
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H25N6O8P
inchi: InChI=1S/C16H25N6O8P/c1-7(2)3-8(17)16(24)30-12-9(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t8-,9+,11+,12+,15+/m0/s1
inchikey: YMIGEQRXQIANMO-OPYVMVOTSA-N
mass: 460.380
monoisotopicmass: 460.147
has_exact_synonym: 3'-O-L-leucyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-leucyl-AMP
has_related_synonym: 3'-O-L-leucyladenosine 5'-monophosphate
has_related_synonym: 3'-O-leucyl-AMP
has_related_synonym: 3'-leucyl-AMP
id: CHEBI:131568
in_subset: 3 STAR

3'-L-lysyl-AMP
type: Class
subclass of: CHEBI_35953
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C16H26N7O8P
inchi: InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(25)31-12-9(5-29-32(26,27)28)30-15(11(12)24)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24H,1-5,17-18H2,(H2,19,20,21)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1
inchikey: BBMVJPQPYRNBMM-OPYVMVOTSA-N
mass: 475.394
monoisotopicmass: 475.158
has_exact_synonym: 3'-O-L-lysyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-lysyl-AMP
has_related_synonym: 3'-O-L-lysyladenosine 5'-monophosphate
has_related_synonym: 3'-O-lysyl-AMP
has_related_synonym: 3'-lysyl-AMP
id: CHEBI:131569
in_subset: 3 STAR

3'-L-methionyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84121
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C15H23N6O8PS
inchi: InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(23)29-11-8(4-27-30(24,25)26)28-14(10(11)22)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22H,2-4,16H2,1H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1
inchikey: QTJGZHBCXHRMIV-TWBCTODHSA-N
mass: 478.419
monoisotopicmass: 478.104
has_exact_synonym: 3'-O-L-methionyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-methionyl-AMP
has_related_synonym: 3'-O-L-methionyladenosine 5'-monophosphate
has_related_synonym: 3'-O-methionyl-AMP
has_related_synonym: 3'-methionyl-AMP
id: CHEBI:131570
in_subset: 3 STAR

3'-L-phenylalanyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84144
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C19H23N6O8P
inchi: InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(27)33-15-12(7-31-34(28,29)30)32-18(14(15)26)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26H,6-7,20H2,(H2,21,22,23)(H2,28,29,30)/t11-,12+,14+,15+,18+/m0/s1
inchikey: DITNEQHUTYSTHA-URQYDQELSA-N
mass: 494.396
monoisotopicmass: 494.131
database_cross_reference: Reaxys:1199127
has_exact_synonym: 3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-phenylalanyl-AMP
has_related_synonym: 3'-O-L-phenylalanyladenosine 5'-monophosphate
has_related_synonym: 3'-O-phenylalanyl-AMP
has_related_synonym: 3'-phenylalanyl-AMP
id: CHEBI:131571
in_subset: 3 STAR

3'-L-prolyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84186
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C15H21N6O8P
inchi: InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1
inchikey: VSRPBSCQACUDPU-TWBCTODHSA-N
mass: 444.337
monoisotopicmass: 444.116
database_cross_reference: Reaxys:70510
has_exact_synonym: 3'-O-L-prolyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-prolyl-AMP
has_related_synonym: 3'-O-L-prolyladenosine 5'-monophosphate
has_related_synonym: 3'-O-prolyl-AMP
has_related_synonym: 3'-prolyl-AMP
id: CHEBI:131572
in_subset: 3 STAR

3'-L-seryl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84135
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C13H19N6O9P
inchi: InChI=1S/C13H19N6O9P/c14-5(1-20)13(22)28-9-6(2-26-29(23,24)25)27-12(8(9)21)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H2,15,16,17)(H2,23,24,25)/t5-,6+,8+,9+,12+/m0/s1
inchikey: CCSVTZVGUPRGFX-MACXSXHHSA-N
mass: 434.299
monoisotopicmass: 434.095
has_exact_synonym: 3'-O-L-seryladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-seryl-AMP
has_related_synonym: 3'-O-L-seryladenosine 5'-monophosphate
has_related_synonym: 3'-O-seryl-AMP
has_related_synonym: 3'-seryl-AMP
id: CHEBI:131573
in_subset: 3 STAR

3'-L-threonyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_84189
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C14H21N6O9P
inchi: InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(23)29-10-6(2-27-30(24,25)26)28-13(9(10)22)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-22H,2,15H2,1H3,(H2,16,17,18)(H2,24,25,26)/t5-,6-,7+,9-,10-,13-/m1/s1
inchikey: UUAUQKBMLJDINM-DWVDDHQFSA-N
mass: 448.326
monoisotopicmass: 448.111
database_cross_reference: Reaxys:69414
has_exact_synonym: 3'-O-L-threonyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-threonyl-AMP
has_related_synonym: 3'-O-L-threonyladenosine 5'-monophosphate
has_related_synonym: 3'-O-threonyl-AMP
has_related_synonym: 3'-threonyl-AMP
id: CHEBI:131574
in_subset: 3 STAR

3'-L-tryptophyl-AMP
type: Class
subclass of: CHEBI_37096
subclass of: CHEBI_46874
subclass of: CHEBI_47994
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C21H24N7O8P
inchi: InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(30)36-17-14(7-34-37(31,32)33)35-20(16(17)29)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29H,5,7,22H2,(H2,23,25,26)(H2,31,32,33)/t12-,14+,16+,17+,20+/m0/s1
inchikey: ZTKQHOGBACRMGC-SQIXAUHQSA-N
mass: 533.432
monoisotopicmass: 533.142
database_cross_reference: Reaxys:74631
has_exact_synonym: 3'-O-L-tryptophyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-tryptophyl-AMP
has_related_synonym: 3'-O-L-tryptophyladenosine 5'-monophosphate
has_related_synonym: 3'-O-tryptophyl-AMP
has_related_synonym: 3'-tryptophyl-AMP
id: CHEBI:131575
in_subset: 3 STAR

3'-L-tyrosyl-AMP
type: Class
subclass of: L-tyrosyl ester
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C19H23N6O9P
inchi: InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(28)34-15-12(6-32-35(29,30)31)33-18(14(15)27)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-27H,5-6,20H2,(H2,21,22,23)(H2,29,30,31)/t11-,12+,14+,15+,18+/m0/s1
inchikey: IEDNIXUXZOSRER-URQYDQELSA-N
mass: 510.395
monoisotopicmass: 510.126
has_exact_synonym: 3'-O-L-tyrosyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-tyrosyl-AMP
has_related_synonym: 3'-O-L-tyrosyladenosine 5'-monophosphate
has_related_synonym: 3'-O-tyrosyl-AMP
has_related_synonym: 3'-tyrosyl-AMP
id: CHEBI:131576
in_subset: 3 STAR

3'-L-valyl-AMP
type: Class
subclass of: CHEBI_35855
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP.
imported from: chebi.owl
formula: C15H23N6O8P
inchi: InChI=1S/C15H23N6O8P/c1-6(2)8(16)15(23)29-11-7(3-27-30(24,25)26)28-14(10(11)22)21-5-20-9-12(17)18-4-19-13(9)21/h4-8,10-11,14,22H,3,16H2,1-2H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10-,11-,14-/m1/s1
inchikey: DQPZHRMMHSNFLH-NIXGFCADSA-N
mass: 446.353
monoisotopicmass: 446.131
database_cross_reference: Reaxys:1059348
has_exact_synonym: 3'-O-L-valyladenosine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-O-L-valyl-AMP
has_related_synonym: 3'-O-L-valyladenosine 5'-monophosphate
has_related_synonym: 3'-O-valyl-AMP
has_related_synonym: 3'-valyl-AMP
id: CHEBI:131577
in_subset: 3 STAR

8,12-diethyl-3-vinylbacteriochlorophyllide d
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_38206
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 8,12-diethyl-3-vinylbacteriochlorophyll d.
imported from: chebi.owl
formula: C34H34MgN4O3
inchi: InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22H,1,8-12H2,2-6H3,(H3,35,36,37,38,39,40,41);/q;+2/p-2/t18-,22-;/m0./s1
inchikey: MTAJKCVEQFETKU-COBSGTNCSA-L
mass: 570.965
monoisotopicmass: 570.248
smiles: C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C
database_cross_reference: MetaCyc:CPD-18842
has_exact_synonym: {3-[(3S,4S)-9-ethenyl-14,18-diethyl-4,8,13-trimethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
has_obo_namespace: chebi_ontology
id: CHEBI:131582
in_subset: 3 STAR

12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_38206
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-propyl-3-vinylbacteriochlorophyll d.
imported from: chebi.owl
formula: C35H36MgN4O3
inchi: InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23H,2,7,9-13H2,1,3-6H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t19-,23-;/m0./s1
inchikey: KEGFWQJFYCEKAJ-ZWHLOQRUSA-L
mass: 584.992
monoisotopicmass: 584.264
database_cross_reference: MetaCyc:CPD-18843
has_exact_synonym: {3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-20-oxo-14-propylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
has_obo_namespace: chebi_ontology
id: CHEBI:131587
in_subset: 3 STAR

12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_38206
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-isobutyl-3-vinylbacteriochlorophyll d.
imported from: chebi.owl
formula: C36H38MgN4O3
inchi: InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23H,1,9-13H2,2-7H3,(H3,37,38,39,40,41,42,43);/q;+2/p-2/t19-,23-;/m0./s1
inchikey: OFLMPYMLTXUROB-ZWHLOQRUSA-L
mass: 599.018
monoisotopicmass: 598.279
database_cross_reference: MetaCyc:CPD-18844
has_exact_synonym: {3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-14-(2-methylpropyl)-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
has_obo_namespace: chebi_ontology
id: CHEBI:131588
in_subset: 3 STAR

3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: CHEBI_63436
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9.
imported from: chebi.owl
formula: C9H17O12P
inchi: InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/t3-,4+,5+,6+,7+,9-/m0/s1
inchikey: KIZXPTJSEKWTPW-YOQZMRDMSA-N
mass: 348.198
monoisotopicmass: 348.046
database_cross_reference: MetaCyc:CPD-10735
database_cross_reference: PMID:18986982
has_exact_synonym: 3-deoxy-9-O-phosphono-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
has_obo_namespace: chebi_ontology
id: CHEBI:131589
in_subset: 3 STAR

lysophosphatidylcholine 15:2
type: Class
subclass of: CHEBI_60479
definition: A lysophosphatidylcholine in which the remaining acyl group (position unspecified) contains 15 carbons and 2 double bonds.
imported from: chebi.owl
formula: C23H44NO7P
mass: 477.573
monoisotopicmass: 477.286
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC 15:2
has_related_synonym: LPC(15:2)
has_related_synonym: LysoPC(15:2)
has_related_synonym: LysoPC15:2
has_related_synonym: lysophosphatidylcholine(15:2)
id: CHEBI:131590
in_subset: 3 STAR

C27-steroid
type: Class
subclass of: CHEBI_35341
definition: A steroid compound with a structure based on a 27-carbon (cholestane) skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: C27-steroids
id: CHEBI:131619
in_subset: 3 STAR

1-hexadecanoyl-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively.
imported from: chebi.owl
formula: C44H80NO9P
inchi: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h21-22,24-26,29-30,34,41-42,46H,6-20,23,27-28,31-33,35-40H2,1-5H3/b24-21-,26-22-,29-25-,34-30+/t41-,42+/m0/s1
inchikey: YQWFSBLEXGUMGO-GZXBEVTESA-N
mass: 798.083
monoisotopicmass: 797.557
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\C\C=C/C=C/[C@H](C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC
database_cross_reference: LIPID_MAPS_instance:LMGP20010002
database_cross_reference: PMID:27471436
database_cross_reference: Reaxys:30084825
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecanoyl-2-(12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 16:0/12-HETE PC
has_related_synonym: PC(16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
id: CHEBI:131654
in_subset: 3 STAR

1-hexadecanoyl-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl respectively.
imported from: chebi.owl
formula: C44H80NO9P
inchi: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,22-20-,28-26-,33-30+/t41-,42-/m1/s1
inchikey: IVTVKFZMSCWBFZ-NLLFLACQSA-N
mass: 798.083
monoisotopicmass: 797.557
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCC
database_cross_reference: LIPID_MAPS_instance:LMGP20010003
database_cross_reference: PMID:27471436
database_cross_reference: Reaxys:30084826
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecanoyl-2-(5S-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 16:0/5-HETE-PC
has_related_synonym: PC(16:0/20:4(6E,8Z,11Z,14Z)(5OH[S]))
id: CHEBI:131655
in_subset: 3 STAR

1-[(9Z)-hexadecenyl]-2-acetyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36707
definition: A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl.
imported from: chebi.owl
formula: C26H52NO7P
inchikey: UURHYSSHOYMCKH-XCMWCYMESA-N
mass: 521.668
monoisotopicmass: 521.348
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCC/C=C\CCCCCC
database_cross_reference: PMID:27471436
has_exact_synonym: (2R)-2-(acetyloxy)-3-{[(9Z)-hexadec-9-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-16:1(9Z)/2:0)
has_related_synonym: phosphatidylcholine (O-16:1(9Z)/2:0)
id: CHEBI:131658
in_subset: 3 STAR

1-[(9Z)-hexadecenoyl]-2-acetyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: (9Z)-hexadecenoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl and acetyl respectively.
imported from: chebi.owl
formula: C26H50NO8P
inchi: InChI=1S/C26H50NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h11-12,25H,6-10,13-23H2,1-5H3/b12-11-/t25-/m1/s1
inchikey: QALLXIUHRUVULB-OKFWSBNLSA-N
mass: 535.652
monoisotopicmass: 535.327
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COC(CCCCCCC/C=C\CCCCCC)=O
database_cross_reference: LIPID_MAPS_instance:LMGP01010693
database_cross_reference: PMID:27471436
database_cross_reference: Reaxys:30084827
has_exact_synonym: (2R)-2-(acetyloxy)-3-{[(9Z)-hexadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-hexadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoleoyl-2-acetyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:1(9Z)/2:0)
has_related_synonym: PC(16:1/2:0)
has_related_synonym: phosphatidylcholine (16:1(9Z)/2:0)
has_related_synonym: phosphatidylcholine (16:1/2:0)
id: CHEBI:131659
in_subset: 3 STAR

1-heptadecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32365
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively.
imported from: chebi.owl
formula: C43H80NO8P
inchikey: JWRXJXZFMNQZBD-CAPSFDDTSA-N
mass: 770.073
monoisotopicmass: 769.562
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC)=O
database_cross_reference: LIPID_MAPS_instance:LMGP01011507
database_cross_reference: PMID:27471436
database_cross_reference: Reaxys:30084828
has_exact_synonym: (2R)-3-(heptadecanoyloxy)-2-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphocholine
has_related_synonym: 1-heptadecanoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-heptadecanoyl-2-linolenoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(17:0/18:3(9Z,12Z,15Z))
has_related_synonym: PC(17:0/18:3)
has_related_synonym: phosphatidylcholine (17:0/18:3(9Z,12Z,15Z))
has_related_synonym: phosphatidylcholine (17:0/18:3)
id: CHEBI:131660
in_subset: 3 STAR

1-hexadecanoyl-2-(9,10-epoxyoctadecanoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and 9,10-epoxyoctadecanoyl respectively.
imported from: chebi.owl
formula: C42H82NO9P
inchi: InChI=1S/C42H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h38-40H,6-37H2,1-5H3/t38-,39?,40?/m1/s1
inchikey: GSWLBFLGSWEXML-YXGYHMDESA-N
mass: 776.077
monoisotopicmass: 775.573
database_cross_reference: Chemspider:117719
database_cross_reference: PMID:27471436
has_exact_synonym: 3-(hexadecanoyloxy)-2-{[8-(3-octyloxiran-2-yl)octanoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-palmitoyl-2-(9,10-epoxystearoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-(9,10-epoxystearoyl)phosphatidylcholine
id: CHEBI:131661
in_subset: 3 STAR

1-methyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36702
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as methyl and hexadecanoyl respectively.
imported from: chebi.owl
formula: C25H52NO7P
inchi: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)33-24(22-30-5)23-32-34(28,29)31-21-20-26(2,3)4/h24H,6-23H2,1-5H3/t24-/m1/s1
inchikey: CKGYHPCQZHSHKS-XMMPIXPASA-N
mass: 509.658
monoisotopicmass: 509.348
smiles: C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC)OC(CCCCCCCCCCCCCCC)=O
database_cross_reference: Chemspider:24822831
database_cross_reference: LIPID_MAPS_instance:LMGP01020004
database_cross_reference: Reaxys:26621034
has_exact_synonym: (2R)-2-(hexadecanoyloxy)-3-methoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-methyl-2-palmitoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(O-1:0/16:0)
has_related_synonym: phosphatidylcholine (O-1:0/16:0)
id: CHEBI:131668
in_subset: 3 STAR

1-pentadecyl-2-acetyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36702
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively.
imported from: chebi.owl
formula: C25H52NO7P
inchi: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-22-25(33-24(2)27)23-32-34(28,29)31-21-19-26(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1
inchikey: HHOGWFNRRRCYSF-RUZDIDTESA-N
mass: 509.658
monoisotopicmass: 509.348
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)C)COCCCCCCCCCCCCCCC
database_cross_reference: Chemspider:24822847
database_cross_reference: LIPID_MAPS_instance:LMGP01020024
database_cross_reference: PMID:24996486
database_cross_reference: Reaxys:7836536
has_exact_synonym: (2R)-2-(acetyloxy)-3-(pentadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-15:0/2:0)
id: CHEBI:131687
in_subset: 3 STAR

1-hexadecyl-2-formyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36702
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively.
imported from: chebi.owl
formula: C25H52NO7P
inchi: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-22-25(31-24-27)23-33-34(28,29)32-21-19-26(2,3)4/h24-25H,5-23H2,1-4H3/t25-/m1/s1
inchikey: BBASNTQPDXPDFB-RUZDIDTESA-N
mass: 509.658
monoisotopicmass: 509.348
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)[H])COCCCCCCCCCCCCCCCC
database_cross_reference: Chemspider:24822851
database_cross_reference: LIPID_MAPS_instance:LMGP01020028
has_exact_synonym: (2R)-2-(formyloxy)-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-16:0/1:0)
has_related_synonym: phosphatidylcholine (O-16:0/1:0)
id: CHEBI:131688
in_subset: 3 STAR

1-hexadecanoyl-2-methyl-sn-glycero-3-phosphocholine
type: Class
subclass of: hexadecanoic acid
subclass of: CHEBI_65215
definition: A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl.
imported from: chebi.owl
formula: C25H52NO7P
inchi: InChI=1S/C25H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)31-22-24(30-5)23-33-34(28,29)32-21-20-26(2,3)4/h24H,6-23H2,1-5H3/t24-/m1/s1
inchikey: AEGNMLQHVFYYLW-XMMPIXPASA-N
mass: 509.658
monoisotopicmass: 509.348
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC)COC(CCCCCCCCCCCCCCC)=O
database_cross_reference: LIPID_MAPS_instance:LMGP01080021
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-methoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-palmitoyl-2-methyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:0/O-1:0)
id: CHEBI:131689
in_subset: 3 STAR

furagin
type: Class
subclass of: imidazolidine-2,4-dione
subclass of: organonitrogen heterocyclic antibiotic
subclass of: organooxygen heterocyclic antibiotic
subclass of: CHEBI_87230
definition: An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections.
imported from: chebi.owl
formula: C10H8N4O5
inchi: InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)
inchikey: DECBQELQORZLLP-UHFFFAOYSA-N
mass: 264.195
monoisotopicmass: 264.049
smiles: N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O
database_cross_reference: CAS:1672-88-4
database_cross_reference: Drug_Central:4869
database_cross_reference: KEGG:D07998
database_cross_reference: PMID:10809412
database_cross_reference: PMID:18060746
database_cross_reference: PMID:468451
database_cross_reference: PMID:9172693
database_cross_reference: PMID:9411425
database_cross_reference: Patent:WO9841520
database_cross_reference: Reaxys:307076
has_exact_synonym: 1-{[3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 1-((3-(5-nitro-2-furyl)allylidene)amino)-hydantoin
has_related_synonym: Akritoin
has_related_synonym: Furagin
has_related_synonym: NF 416
has_related_synonym: NF-416
has_related_synonym: NF416
has_related_synonym: furazidin
has_related_synonym: furazidine
id: CHEBI:131714
in_subset: 3 STAR

rosoxacin
type: Class
subclass of: pyridines
subclass of: quinolinemonocarboxylic acid
subclass of: CHEBI_86324
definition: A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases.
imported from: chebi.owl
formula: C17H14N2O3
inchi: InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
inchikey: XBPZXDSZHPDXQU-UHFFFAOYSA-N
mass: 294.305
monoisotopicmass: 294.100
database_cross_reference: CAS:40034-42-2
database_cross_reference: DrugBank:DB00817
database_cross_reference: Drug_Central:83
database_cross_reference: HMDB:HMDB0014955
database_cross_reference: KEGG:D02305
database_cross_reference: PMID:17804284
database_cross_reference: PMID:1966732
database_cross_reference: PMID:2934234
database_cross_reference: PMID:2958947
database_cross_reference: PMID:3122279
database_cross_reference: PMID:3489439
database_cross_reference: PMID:6142282
database_cross_reference: PMID:6241772
database_cross_reference: Patent:DE2224090
database_cross_reference: Patent:US3753993
database_cross_reference: Patent:US3907808
database_cross_reference: Reaxys:758231
has_exact_synonym: 1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid
has_related_synonym: Eradacil
has_related_synonym: Win 35,213
has_related_synonym: Win 35213
has_related_synonym: Win-35,213
has_related_synonym: rosoxacin
has_related_synonym: rosoxacina
has_related_synonym: rosoxacine
has_related_synonym: rosoxacinum
id: CHEBI:131715
in_subset: 3 STAR

garenoxacin
type: Class
subclass of: isoindoles
subclass of: quinolinemonocarboxylic acid
subclass of: CHEBI_35618
subclass of: CHEBI_37143
subclass of: CHEBI_51454
subclass of: CHEBI_86324
definition: A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8.
imported from: chebi.owl
formula: C23H20F2N2O4
inchi: InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
inchikey: NJDRXTDGYFKORP-LLVKDONJSA-N
mass: 426.414
monoisotopicmass: 426.139
database_cross_reference: CAS:194804-75-6
database_cross_reference: Drug_Central:4053
database_cross_reference: PMID:11711258
database_cross_reference: PMID:11892932
database_cross_reference: PMID:12572531
database_cross_reference: PMID:21762685
database_cross_reference: PMID:21796376
database_cross_reference: PMID:22088660
database_cross_reference: PMID:25327090
database_cross_reference: PMID:25989991
database_cross_reference: PMID:26097813
database_cross_reference: PMID:26349115
database_cross_reference: PMID:26597933
database_cross_reference: Reaxys:8878492
database_cross_reference: Wikipedia:Garenoxacin
has_obo_namespace: chebi_ontology
has_related_synonym: BMS 284756
has_related_synonym: BMS-284756
has_related_synonym: BMS284756
has_related_synonym: T 3811
has_related_synonym: T-3811
has_related_synonym: garenoxacin
has_related_synonym: garenoxacine
has_related_synonym: garenoxacino
has_related_synonym: garenoxacinum
id: CHEBI:131716
in_subset: 3 STAR

flurithromycin
type: Class
subclass of: CHEBI_37143
subclass of: CHEBI 3992
subclass of: CHEBI_48924
subclass of: CHEBI_72588
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42355
definition: An erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug.
imported from: chebi.owl
formula: C37H66FNO13
inchi: InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1
inchikey: XOEUHCONYHZURQ-HNUBZJOYSA-N
mass: 751.919
monoisotopicmass: 751.452
database_cross_reference: CAS:82664-20-8
database_cross_reference: Drug_Central:1221
database_cross_reference: KEGG:D07242
database_cross_reference: PMID:10783037
database_cross_reference: PMID:11165121
database_cross_reference: PMID:1452490
database_cross_reference: PMID:15216949
database_cross_reference: PMID:2722307
database_cross_reference: PMID:3084433
database_cross_reference: PMID:3245699
database_cross_reference: PMID:3487389
database_cross_reference: PMID:3733532
database_cross_reference: PMID:7486945
database_cross_reference: PMID:7620689
database_cross_reference: PMID:7768764
database_cross_reference: PMID:7927827
database_cross_reference: Reaxys:6950255
database_cross_reference: Wikipedia:Flurithromycin
has_exact_synonym: (3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-9-fluoro-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
has_obo_namespace: chebi_ontology
has_related_synonym: (8S)-8-fluoroerythromycin A
has_related_synonym: 8-fluoroerythromycin
has_related_synonym: Cl-932
has_related_synonym: P 80206
has_related_synonym: P-0501A
has_related_synonym: antibiotic P 80206
has_related_synonym: flurithromycin
has_related_synonym: flurithromycine
has_related_synonym: flurithromycinum
has_related_synonym: fluritromicina
id: CHEBI:131719
in_subset: 3 STAR

keto-L-sorbose
type: Class
subclass of: L-sorbose
subclass of: Restriction
  on property: is enantiomer of
  some values from: keto-D-sorbose
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
inchikey: BJHIKXHVCXFQLS-OTWZMJIISA-N
mass: 180.15588
monoisotopicmass: 180.063
smiles: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO
database_cross_reference: Beilstein:1724554
database_cross_reference: Beilstein:3588863
has_exact_synonym: keto-L-sorbose
has_obo_namespace: chebi_ontology
has_related_synonym: (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
has_related_synonym: L-sorbose
id: CHEBI:13172
in_subset: 3 STAR

sulfamazone
type: Class
subclass of: CHEBI_60911
subclass of: CHEBI_87228
definition: A racemate comprising equimolar amounts of (R)- and (S)-sulfamazone. An antibacterial agent that antipyretic activity, it has been used (generally as its sodium salt) for the treatment of infections of the upper respiratory tract.
imported from: chebi.owl
formula: C23H24N6O7S2
mass: 560.606
database_cross_reference: CAS:65761-24-2
database_cross_reference: KEGG:D07241
database_cross_reference: Patent:GB1035463
database_cross_reference: Reaxys:874564
has_exact_synonym: rac-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-{p-[(6-methoxy-3-pyridazinyl)sulfamoyl]anilino}-2,3-dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-methanesulfonic acid
has_related_synonym: sulfamazona
has_related_synonym: sulfamazone
has_related_synonym: sulfamazonum
id: CHEBI:131721
in_subset: 3 STAR

sulfaperin
type: Class
subclass of: CHEBI_39447
subclass of: CHEBI_48975
subclass of: CHEBI_87228
definition: A substituted aniline that is sulfanilamide in which on of the hydrogens of the sulfonamide group has been replaced by a 5-methylpyrimidin-2-yl group.
imported from: chebi.owl
formula: C11H12N4O2S
inchi: InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
inchikey: DZQVFHSCSRACSX-UHFFFAOYSA-N
mass: 264.305
monoisotopicmass: 264.068
database_cross_reference: CAS:599-88-2
database_cross_reference: Drug_Central:2522
database_cross_reference: KEGG:D07240
database_cross_reference: PMID:13998307
database_cross_reference: PMID:14456012
database_cross_reference: PMID:22279018
database_cross_reference: Patent:US2407966
database_cross_reference: Reaxys:249118
database_cross_reference: Wikipedia:Sulfaperin
has_exact_synonym: 4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(p-aminobenzenesulfonamido)-5-methylpyrimidine
has_related_synonym: 2-(sulfanilamido)-5-methylpyrimidine
has_related_synonym: 4-amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide
has_related_synonym: 5-methylsulfadiazine
has_related_synonym: Anastaf
has_related_synonym: Archisulfa
has_related_synonym: Avissul
has_related_synonym: Chemiopen
has_related_synonym: Demosulfan
has_related_synonym: Durisan
has_related_synonym: N(1)-(5-methyl-2-pyrimidinyl)sulfanilamide
has_related_synonym: isosulfamerazine
has_related_synonym: methylsulfadiazine
has_related_synonym: sulfaperin
has_related_synonym: sulfaperina
has_related_synonym: sulfaperinum
id: CHEBI:131722
in_subset: 3 STAR

sulfathiourea
type: Class
subclass of: CHEBI_48975
subclass of: CHEBI_51276
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A substituted aniline that is thiourea in which one of the hydrogens has been replaced by a (p-aminophenyl)sulfonyl group.
imported from: chebi.owl
formula: C7H9N3O2S2
inchi: InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)
inchikey: UEMLYRZWLVXWRU-UHFFFAOYSA-N
mass: 231.298
monoisotopicmass: 231.014
smiles: C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O
database_cross_reference: CAS:515-49-1
database_cross_reference: Drug_Central:3567
database_cross_reference: KEGG:D07239
database_cross_reference: PMID:13137202
database_cross_reference: PMID:15198720
database_cross_reference: PMID:1911981
database_cross_reference: PMID:21024878
database_cross_reference: PMID:24544024
database_cross_reference: PMID:7486915
database_cross_reference: Patent:US2332906
database_cross_reference: Reaxys:2696478
database_cross_reference: Wikipedia:Sulfathiourea
has_exact_synonym: 4-amino-N-carbamothioylbenzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: 1-sulfanilyl-2-thiourea
has_related_synonym: 2-Sulfanilamidothiokarbamid
has_related_synonym: 4-amino-N-(aminothioxomethyl)benzenesulfonamide
has_related_synonym: Badional
has_related_synonym: Fontamide
has_related_synonym: R.P. 2255
has_related_synonym: RP 2255
has_related_synonym: RP-2255
has_related_synonym: p-aminobenzenesulfonylthiourea
has_related_synonym: p-aminophenylsulfonylthiourea
has_related_synonym: sulfathiocarbamide
has_related_synonym: sulfathiourea
has_related_synonym: sulfathiouree
has_related_synonym: sulfatiourea
has_related_synonym: sulphathiourea
id: CHEBI:131723
in_subset: 3 STAR

cefcapene
type: Class
subclass of: carbamate ester
subclass of: cephalosporin
subclass of: CHEBI_33575
subclass of: CHEBI_38418
subclass of: CHEBI_51751
definition: A cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial.
imported from: chebi.owl
formula: C17H19N5O6S2
inchi: InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1
inchikey: HJJRIJDTIPFROI-NVKITGPLSA-N
mass: 453.496
monoisotopicmass: 453.078
database_cross_reference: CAS:135889-00-8
database_cross_reference: Drug_Central:4159
database_cross_reference: KEGG:D07638
database_cross_reference: PMID:12373482
database_cross_reference: Reaxys:6945919
database_cross_reference: Wikipedia:Cefcapene
has_exact_synonym: (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: cefcapene
has_related_synonym: cefcapeno
has_related_synonym: cefcapenum
id: CHEBI:131729
in_subset: 3 STAR

cefatrizine
type: Class
subclass of: amino acid amide
subclass of: cephalosporin
subclass of: CHEBI_33575
subclass of: CHEBI_33853
subclass of: CHEBI_35727
subclass of: CHEBI_72588
definition: A cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers.
imported from: chebi.owl
formula: C18H18N6O5S2
inchi: InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1
inchikey: UOCJDOLVGGIYIQ-PBFPGSCMSA-N
mass: 462.506
monoisotopicmass: 462.078
database_cross_reference: CAS:51627-14-6
database_cross_reference: Drug_Central:529
database_cross_reference: KEGG:D02406
database_cross_reference: PMID:1137381
database_cross_reference: PMID:2329468
database_cross_reference: PMID:23894823
database_cross_reference: PMID:239917
database_cross_reference: PMID:26776155
database_cross_reference: PMID:3915469
database_cross_reference: PMID:6660858
database_cross_reference: PMID:813573
database_cross_reference: Patent:DE2316866
database_cross_reference: Patent:DE2364192
database_cross_reference: Patent:US3867380
database_cross_reference: Reaxys:8172545
database_cross_reference: Wikipedia:Cefatrizine
has_exact_synonym: (6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (7R)-7-(alpha-D-4-hydroxyphenylglycylamino)-3-(1H-1,2,3-triazol-4-ylthiomethyl)-3-cephem-4-carboxylic acid
has_related_synonym: BL-S 640
has_related_synonym: BL-S640
has_related_synonym: BLS 640
has_related_synonym: SKF 60771
has_related_synonym: antibiotic BL-S 640
has_related_synonym: cefatrizina
has_related_synonym: cefatrizine
has_related_synonym: cefatrizinum
id: CHEBI:131730
in_subset: 3 STAR

cefazedone
type: Class
subclass of: cephalosporin
subclass of: pyridines
subclass of: CHEBI_33575
subclass of: CHEBI_38099
subclass of: CHEBI_72588
definition: A cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups.
imported from: chebi.owl
formula: C18H15Cl2N5O5S3
inchikey: VTLCNEGVSVJLDN-MLGOLLRUSA-N
mass: 548.447
monoisotopicmass: 546.961
database_cross_reference: CAS:56187-47-4
database_cross_reference: Drug_Central:3071
database_cross_reference: KEGG:D07237
database_cross_reference: PMID:114187
database_cross_reference: PMID:25464101
database_cross_reference: PMID:25947397
database_cross_reference: PMID:385008
database_cross_reference: PMID:385009
database_cross_reference: PMID:385010
database_cross_reference: PMID:39575
database_cross_reference: PMID:546431
database_cross_reference: PMID:582713
database_cross_reference: PMID:582714
database_cross_reference: PMID:582715
database_cross_reference: PMID:582716
database_cross_reference: PMID:582719
database_cross_reference: PMID:582720
database_cross_reference: PMID:582721
database_cross_reference: PMID:582722
database_cross_reference: PMID:582725
database_cross_reference: PMID:582726
database_cross_reference: Patent:DE2345402
database_cross_reference: Patent:DE2621011
database_cross_reference: Patent:DE2626026
database_cross_reference: Patent:DE2627204
database_cross_reference: Patent:US4153693
database_cross_reference: Reaxys:5399221
database_cross_reference: Wikipedia:Cefazedone
has_exact_synonym: (6R,7R)-7-[2-(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: EMD-30087
has_related_synonym: Refosporen
has_related_synonym: Refosporene
has_related_synonym: cefazedona
has_related_synonym: cefazedone
has_related_synonym: cefazedonum
id: CHEBI:131731
in_subset: 3 STAR

clometocillin
type: Class
subclass of: penicillin
subclass of: dichlorobenzene
subclass of: CHEBI_72588
definition: A penicillin that is benzylpenicillin in which the phenylacetyl group has been replaced by a (3,4-dichlorophenyl)(methoxy)acetyl group. It is a mixture of epimers at the methoxy-bearing carbon.
imported from: chebi.owl
formula: C17H18Cl2N2O5S
inchikey: JKXQBIZCQJLVOS-GSNLGQFWSA-N
mass: 433.308
monoisotopicmass: 432.031
database_cross_reference: CAS:1926-49-4
database_cross_reference: Drug_Central:699
database_cross_reference: KEGG:D07236
database_cross_reference: PMID:14128892
database_cross_reference: PMID:4218940
database_cross_reference: PMID:9578165
database_cross_reference: Patent:US3007920
database_cross_reference: Reaxys:13779003
database_cross_reference: Wikipedia:Clometocillin
has_exact_synonym: (2S,5R,6R)-6-[2-(3,4-dichlorophenyl)(methoxy)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-dichloro-alpha-methoxybenzylpenicillin
has_related_synonym: 6-(alpha-methoxy-3,4-dichlorophenylacetamido)penicillanic acid
has_related_synonym: clometacillin
has_related_synonym: clomethacillin
has_related_synonym: clometocilina
has_related_synonym: clometocillin
has_related_synonym: clometocilline
has_related_synonym: clometocillinum
has_related_synonym: penicillin 356
id: CHEBI:131732
in_subset: 3 STAR

penamecillin
type: Class
subclass of: CHEBI_51212
subclass of: CHEBI_72588
subclass of: Restriction
  on property: has functional parent
  some values from: benzylpenicillin
definition: A penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin.
imported from: chebi.owl
formula: C19H22N2O6S
inchi: InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1
inchikey: NLOOMWLTUVBWAW-HLLBOEOZSA-N
mass: 406.455
monoisotopicmass: 406.120
database_cross_reference: CAS:983-85-7
database_cross_reference: Drug_Central:2077
database_cross_reference: KEGG:D05406
database_cross_reference: PMID:15214080
database_cross_reference: PMID:19108231
database_cross_reference: PMID:4959939
database_cross_reference: PMID:6791463
database_cross_reference: Patent:GB1003479
database_cross_reference: Patent:US3250679
database_cross_reference: Reaxys:5164412
database_cross_reference: Wikipedia:Penamecillin
has_exact_synonym: acetoxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: Acetoxymethyl benzylpenicillanate
has_related_synonym: Benzylpenicillin acetoxymethyl ester
has_related_synonym: penamecilina
has_related_synonym: penamecillin
has_related_synonym: penamecilline
has_related_synonym: penamecillinum
id: CHEBI:131733
in_subset: 3 STAR

2-tetradecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
subclass of: CHEBI_64483
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl).
imported from: chebi.owl
formula: C22H46NO7P
inchi: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1
inchikey: IGZPHNNYPPAPLA-OAQYLSRUSA-N
mass: 467.578
monoisotopicmass: 467.301
smiles: OC[C@@H](OC(CCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
database_cross_reference: LIPID_MAPS_instance:LMGP01050073
database_cross_reference: PMID:21510612
database_cross_reference: PMID:26860358
database_cross_reference: Reaxys:9670780
has_exact_synonym: (2R)-3-hydroxy-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 2-tetradecanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-myristoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(0:0/14:0)
id: CHEBI:131738
in_subset: 3 STAR

lysophosphatidylcholine (18:1/0:0)
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64566
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A lysophosphatidylcholine 18:1 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C26H52NO7P
mass: 521.348145
monoisotopicmass: 521.348
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
database_cross_reference: PMID:26860358
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(18:1/0:0)
has_related_synonym: PC(18:1/0:0)
id: CHEBI:131739
in_subset: 3 STAR

lysophosphatidylcholine (0:0/18:1)
type: Class
subclass of: CHEBI_57875
subclass of: CHEBI_64566
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A lysophosphatidylcholine 18:1 in which the acyl group is located at position 2.
imported from: chebi.owl
formula: C26H52NO7P
mass: 521.348145
monoisotopicmass: 521.348
smiles: [C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
database_cross_reference: PMID:26860358
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(0:0/18:1)
has_related_synonym: PC(0:0/18:1)
id: CHEBI:131740
in_subset: 3 STAR

lysophosphatidylcholine (18:3/0:0)
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64565
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A lysophosphatidylcholine 18:3 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C26H48NO7P
mass: 517.316833
monoisotopicmass: 517.317
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
database_cross_reference: PMID:26860358
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(18:3/0:0)
has_related_synonym: PC(18:3/0:0)
id: CHEBI:131741
in_subset: 3 STAR

lysophosphatidylcholine (0:0/18:3)
type: Class
subclass of: CHEBI_57875
subclass of: CHEBI_64565
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A lysophosphatidylcholine 18:3 in which the acyl group is located at position 2.
imported from: chebi.owl
formula: C26H48NO7P
mass: 517.316833
monoisotopicmass: 517.317
smiles: [C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
database_cross_reference: PMID:26860358
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(0:0/18:3)
has_related_synonym: PC(0:0/18:3)
id: CHEBI:131742
in_subset: 3 STAR

CMP-5'-phosphonoformic acid
type: Class
subclass of: cytidine 5'-phosphate
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: cytidine 5'-monophosphate
definition: A cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid.
imported from: chebi.owl
formula: C10H15N3O12P2
inchikey: UKMKGKZFTWPAOJ-XVFCMESISA-N
mass: 431.187
monoisotopicmass: 431.013
has_alternative_id: CHEBI:81401
database_cross_reference: KEGG:C17945
database_cross_reference: MetaCyc:CPD-11737
database_cross_reference: PMID:17632514
has_obo_namespace: chebi_ontology
has_related_synonym: Phosphonoformyl-CMP
id: CHEBI:131759
in_subset: 3 STAR

sodium dodecanoate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: dodecanoate
subclass of: Restriction
  on property: has role
  some values from: detergent
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion.
imported from: chebi.owl
formula: C12H23NaO2
inchi: InChI=1S/C12H24O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1
inchikey: BTURAGWYSMTVOW-UHFFFAOYSA-M
mass: 222.300
monoisotopicmass: 222.160
smiles: C(CCCCCCCC)CCC([O-])=O.[Na+]
database_cross_reference: CAS:629-25-4
database_cross_reference: PMID:24903603
database_cross_reference: PMID:25037371
database_cross_reference: PMID:25761664
database_cross_reference: PMID:25898084
database_cross_reference: PMID:25934290
database_cross_reference: PMID:26270828
database_cross_reference: PMID:26365517
database_cross_reference: PMID:26794738
database_cross_reference: PMID:26873826
database_cross_reference: PMID:26924290
database_cross_reference: PMID:26989345
database_cross_reference: Reaxys:3574124
database_cross_reference: Wikipedia:Sodium_laurate
has_exact_synonym: sodium dodecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Dodecanoic acid, sodium salt
has_related_synonym: Lauric acid, sodium salt
has_related_synonym: sodium laurate
id: CHEBI:131839
in_subset: 3 STAR

2-methylpropane-1,2-diol
type: Class
subclass of: glycol
subclass of: primary alcohol
subclass of: tertiary alcohol
subclass of: Restriction
  on property: has parent hydride
  some values from: isobutane
definition: A glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2..
imported from: chebi.owl
formula: C4H10O2
inchi: InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
inchikey: BTVWZWFKMIUSGS-UHFFFAOYSA-N
mass: 90.121
monoisotopicmass: 90.068
smiles: OCC(C)(O)C
database_cross_reference: CAS:558-43-0
database_cross_reference: MetaCyc:CPD-19013
database_cross_reference: PMID:10490504
database_cross_reference: PMID:11504147
database_cross_reference: PMID:11504149
database_cross_reference: PMID:12759095
database_cross_reference: PMID:16028043
database_cross_reference: PMID:17453936
database_cross_reference: PMID:1953344
database_cross_reference: PMID:20722584
database_cross_reference: PMID:23810710
database_cross_reference: PMID:25576605
database_cross_reference: PMID:9179722
database_cross_reference: PMID:9537996
database_cross_reference: PMID:9625733
database_cross_reference: Reaxys:1361363
has_exact_synonym: 2-methylpropane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Methyl-1,2-propanediol
has_related_synonym: Isobutene glycol
has_related_synonym: isobutylene glycol
id: CHEBI:131845
in_subset: 3 STAR

3,5-dimethylorsellinate
type: Class
subclass of: CHEBI_36084
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3,5-dimethylorsellinic acid
definition: A dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C10H11O4
inchi: InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1
inchikey: NZGSNQJCTOMELT-UHFFFAOYSA-M
mass: 195.192
monoisotopicmass: 195.066
smiles: C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O
database_cross_reference: PMID:23116177
database_cross_reference: PMID:25216349
has_exact_synonym: 2,4-dihydroxy-3,5,6-trimethylbenzoate
has_exact_synonym: 3,5-dimethylorsellinate
has_obo_namespace: chebi_ontology
id: CHEBI:131856
in_subset: 3 STAR

docosanoid
type: Class
subclass of: long-chain fatty acid
subclass of: polyunsaturated fatty acid
definition: Any oxygenated derivative of C22 polyunsaturated fatty acids, such as docosapentaenoic acid (DPA) and docosahexaenoic acid (DHA).
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:131863
in_subset: 3 STAR

hydroxy saturated fatty acid anion
type: Class
subclass of: CHEBI_58953
subclass of: CHEBI_59835
definition: Any saturated fatty acid anion carrying one or more hydroxy substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxy saturated fatty acid anions
id: CHEBI:131872
in_subset: 3 STAR

3-pyrones
type: Class
subclass of: pyrans
subclass of: CHEBI 3992
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyran-3-ones
id: CHEBI:131907
in_subset: 1 STAR

1-pentadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_72736
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42504
definition: A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl.
imported from: chebi.owl
formula: C23H48NO7P
inchi: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1
inchikey: RJZVWDTYEWCUAR-JOCHJYFZSA-N
mass: 481.604
monoisotopicmass: 481.317
smiles: O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCCCCCCCC)=O
database_cross_reference: Chemspider:24694854
database_cross_reference: HMDB:HMDB0010381
database_cross_reference: LIPID_MAPS_instance:LMGP01050016
database_cross_reference: PMID:23060408
database_cross_reference: PMID:24626741
database_cross_reference: PMID:25070706
database_cross_reference: PMID:25418677
database_cross_reference: PMID:26646623
database_cross_reference: PMID:26677787
database_cross_reference: PMID:27631111
database_cross_reference: PMID:27750081
database_cross_reference: Reaxys:5648998
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Pentadecanoyl-glycero-3-phosphocholine
has_related_synonym: LPC(15:0)
has_related_synonym: LPC(15:0/0:0)
has_related_synonym: Lysophosphatidylcholine (15:0)
has_related_synonym: Lysophosphatidylcholine (15:0/0:0)
has_related_synonym: PC(15:0)
has_related_synonym: PC(15:0/0:0)
has_related_synonym: lysoPC(15:0)
has_related_synonym: lysoPC(15:0/0:0)
id: CHEBI:131924
in_subset: 3 STAR

dicarboxylic acids and O-substituted derivatives
type: Class
subclass of: CHEBI_36586
definition: A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: dicarboxylic acids and derivatives
id: CHEBI:131927
in_subset: 3 STAR

1-icosenoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_67057
definition: A lysophosphatidylcholine 20:1 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C28H56NO7P
mass: 549.722
monoisotopicmass: 549.379
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-eicosenoyl-GPC
has_related_synonym: 1-eicosenoyl-GPC (20:1)
has_related_synonym: 1-eicosenoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(20:1)
has_related_synonym: GPC(20:1/0:0)
has_related_synonym: LPC(20:1/0:0)
has_related_synonym: PC(20:1/0:0)
has_related_synonym: lysophosphatidylcholine (20:1/0:0)
id: CHEBI:131982
in_subset: 3 STAR

lysophosphatidylcholine (0:0/20:3)
type: Class
subclass of: CHEBI_57875
subclass of: CHEBI_64481
definition: A lysophosphatidylcholine 20:3 in which the acyl group is located at position 2.
imported from: chebi.owl
formula: C28H52NO7P
mass: 545.690
monoisotopicmass: 545.348
smiles: [C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: 2-icosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: LPC(0:0/20:3)
has_related_synonym: PC(0:0/20:3)
has_related_synonym: lysoPC(0:0/20:3)
id: CHEBI:131983
in_subset: 3 STAR

lysophosphatidylcholine (22:4/0:0)
type: Class
subclass of: CHEBI_91312
definition: A lysophosphatidylcholine 22:4 in which the docosatetraenoyl group is located at position 1.
imported from: chebi.owl
formula: C30H54NO7P
mass: 571.727
monoisotopicmass: 571.364
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(22:4/0:0)
has_related_synonym: PC(22:4/0:0)
has_related_synonym: lysoPC(22:4/0:0)
id: CHEBI:131984
in_subset: 3 STAR

lysophosphatidylcholine (22:5/0:0)
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_74349
definition: A lysophosphatidylcholine 22:5 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C30H52NO7P
mass: 569.711
monoisotopicmass: 569.348
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-docosapentaenoyl-sn-glycero-3-phosphocholine
has_related_synonym: LPC(22:5/0:0)
has_related_synonym: PC(22:5/0:0)
has_related_synonym: lysoPC(22:5/0:0)
id: CHEBI:131985
in_subset: 3 STAR

1-docosahexaenoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64567
definition: A lysophosphatidylcholine 22:6 in which the docosahexaenoyl group is located at position 1.
imported from: chebi.owl
formula: C30H50NO7P
mass: 567.695
monoisotopicmass: 567.332
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-docosahexaenoyl-GPC
has_related_synonym: GPC(22:6)
has_related_synonym: GPC(22:6/0:0)
has_related_synonym: LPC(22:6/0:0)
has_related_synonym: PC(22:6/0:0)
has_related_synonym: lysophosphatidylcholine(22:6/0:0)
id: CHEBI:131986
in_subset: 3 STAR

2-docosahexaenoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
subclass of: CHEBI_64567
definition: A lysophosphatidylcholine 22:6 in which the acyl group is specified as docosahexaenoyl and is located at position 2.
imported from: chebi.owl
formula: C30H50NO7P
mass: 567.695
monoisotopicmass: 567.332
smiles: [C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: 2-docosahexaenoyl-GPC
has_related_synonym: 2-docosahexaenoyl-GPC (22:6)
has_related_synonym: GPC(22:6)
has_related_synonym: LPC(0:0/22:6)
has_related_synonym: PC(0:0/22:6)
id: CHEBI:131987
in_subset: 3 STAR

lysophosphatidylcholine 19:0
type: Class
subclass of: CHEBI_60479
definition: A lysophosphatidylcholine in which the acyl group has a fully saturated C19 chain and is attached to the glycero moiety at either position 1 or 2.
imported from: chebi.owl
formula: C27H56NO7P
mass: 537.711
monoisotopicmass: 537.379
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(19:0)
has_related_synonym: PC(19:0)
has_related_synonym: lysoPC(19:0)
id: CHEBI:131988
in_subset: 3 STAR

1-nonadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine 19:0
subclass of: CHEBI_58168
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_39246
definition: A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl.
imported from: chebi.owl
formula: C27H56NO7P
inchi: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1
inchikey: WYIMORDZGCUBAA-AREMUKBSSA-N
mass: 537.711
monoisotopicmass: 537.379
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O
database_cross_reference: LIPID_MAPS_instance:LMGP01050041
database_cross_reference: Reaxys:5659459
has_exact_synonym: (2R)-2-hydroxy-3-(nonadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-nonadecanoyl-GPC
has_related_synonym: 1-nonadecanoyl-GPC (19:0)
has_related_synonym: GPC(19:0)
has_related_synonym: GPC(19:0/0:0)
has_related_synonym: LPC(19:0/0:0)
has_related_synonym: PC(19:0)
has_related_synonym: PC(19:0/0:0)
has_related_synonym: lysophosphatidylcholine (19:0/0:0)
id: CHEBI:131989
in_subset: 3 STAR

lysophosphatidylcholine O-18:0
type: Class
subclass of: CHEBI_64590
definition: A monoalkyl-sn-glycero-3-phosphocholine in which the alkyl group contains 18 carbons and no double bonds.
imported from: chebi.owl
formula: C26H56NO6P
mass: 509.701
monoisotopicmass: 509.385
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC O-18:0
has_related_synonym: LPC(O-18:0)
has_related_synonym: PC O-18:0_0:0
id: CHEBI:131991
in_subset: 3 STAR

sphingomyelin d18:1/18:2
type: Class
subclass of: sphingomyelin d18:1
subclass of: CHEBI_72520
definition: A sphingomyelin d18:1 in which the fatty acyl group contains 18 carbons and 2 double bonds.
imported from: chebi.owl
formula: C41H79N2O6P
mass: 727.051
monoisotopicmass: 726.568
smiles: [C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:1/18:2)
id: CHEBI:132057
in_subset: 3 STAR

N-pentacosanoylsphingosine-1-phosphocholine
type: Class
subclass of: sphingomyelin 43:1
subclass of: sphingomyelin d18:1
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_39420
definition: A sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine.
imported from: chebi.owl
formula: C48H97N2O6P
inchikey: JONXXLXMISNQNG-BXMSAMRLSA-N
mass: 829.269
monoisotopicmass: 828.708
database_cross_reference: LIPID_MAPS_instance:LMSP03010027
has_exact_synonym: (2S,3R,4E)-3-hydroxy-2-(pentacosanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: C25-Sphingomyelin
has_related_synonym: N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine
has_related_synonym: N-pentacosanoylsphing-4-enine-1-phosphocholine
has_related_synonym: SM(d18:1/25:0)
has_related_synonym: sphingomyelin d18:1/25:0
id: CHEBI:132058
in_subset: 3 STAR

sphingomyelin 43:1
type: Class
subclass of: CHEBI_64583
definition: A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 43 with 1 double bond.
imported from: chebi.owl
formula: C48H97N2O6P
mass: 829.269
monoisotopicmass: 828.708
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM 43:1
has_related_synonym: SM(43:1)
has_related_synonym: sphingomyelin(43:1)
id: CHEBI:132059
in_subset: 3 STAR

sodium glycerol 2-phosphate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt that is the disodium salt of glycerol 2-phosphate.
imported from: chebi.owl
formula: C3H7Na2O6P
inchi: InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2
inchikey: AVPCPPOOQICIRJ-UHFFFAOYSA-L
mass: 216.038
monoisotopicmass: 215.978
smiles: OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+]
database_cross_reference: CAS:819-83-0
database_cross_reference: Reaxys:3744328
has_exact_synonym: disodium 1,3-dihydroxypropan-2-yl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: Disodium beta-glycerophosphate
has_related_synonym: Disodium glycerol 2-phosphate
has_related_synonym: Disodium glycerophosphate
has_related_synonym: Glycerol, 2-(dihydrogen phosphate), disodium salt
has_related_synonym: Sodium 2-glycerophosphate
has_related_synonym: Sodium beta-glycerol phosphate
has_related_synonym: Sodium beta-glycerophosphate
id: CHEBI:132089
in_subset: 3 STAR

sodium glycerol 2-phosphate tetrahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: sodium glycerol 2-phosphate
definition: A hydrate that is the tetrahydrate form of sodium glycerol 2-phosphate.
imported from: chebi.owl
formula: C3H15Na2O10P
inchi: InChI=1S/C3H9O6P.2Na.4H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;4*1H2/q;2*+1;;;;/p-2
inchikey: LOEQYCCNMMIAAF-UHFFFAOYSA-L
mass: 288.099
monoisotopicmass: 288.020
smiles: OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O
has_exact_synonym: sodium 1,3-dihydroxypropan-2-yl phosphate--water (1/4)
has_obo_namespace: chebi_ontology
id: CHEBI:132092
in_subset: 3 STAR

sodium glycolate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: glycolate
definition: An organic sodium salt comprising equal numbers of sodium and glycolate ions.
imported from: chebi.owl
formula: C2H3NaO3
inchi: InChI=1S/C2H4O3.Na/c3-1-2(4)5;/h3H,1H2,(H,4,5);/q;+1/p-1
inchikey: VILMUCRZVVVJCA-UHFFFAOYSA-M
mass: 98.033
monoisotopicmass: 97.998
smiles: [Na+].C(=O)([O-])CO
database_cross_reference: CAS:2836-32-0
database_cross_reference: Reaxys:3914916
has_exact_synonym: sodium hydroxyacetate
has_obo_namespace: chebi_ontology
has_related_synonym: Glycolic acid, monosodium salt
has_related_synonym: Glycolic acid, sodium salt
has_related_synonym: Hydroxyacetic acid, monosodium salt
has_related_synonym: Monosodium glycolate
has_related_synonym: Natriumglykolat
has_related_synonym: Sodium 2-hydroxyacetate
has_related_synonym: Sodium lycolate
id: CHEBI:132094
in_subset: 3 STAR

sodium metavanadate hydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_75221
definition: A hydrate that is the monohydrate form of sodium metavanadate.
imported from: chebi.owl
formula: H2NaO4V
inchi: InChI=1S/Na.H2O.3O.V/h;1H2;;;;/q+1;;;;-1;
inchikey: VOFMXYAEOBISIJ-UHFFFAOYSA-N
mass: 139.945
monoisotopicmass: 139.929
smiles: [V](=O)(=O)[O-].[Na+].O
database_cross_reference: Reaxys:23158495
database_cross_reference: Wikipedia:Sodium_metavanadate
has_obo_namespace: chebi_ontology
has_related_synonym: NaVO3.H2O
has_related_synonym: sodium metavanadate monohydrate
has_related_synonym: sodium oxido(dioxo)vanadium--water (1/1)
has_related_synonym: sodium vanadate hydrate
has_related_synonym: sodium vanadate monohydrate
id: CHEBI:132095
in_subset: 3 STAR

sodium methoxyacetate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt comprising equal numbers of sodium and methoxyacetate ions.
imported from: chebi.owl
formula: C3H5NaO3
inchi: InChI=1S/C3H6O3.Na/c1-6-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
inchikey: CEWQOBFWNPUNRO-UHFFFAOYSA-M
mass: 112.060
monoisotopicmass: 112.014
smiles: C(=O)([O-])COC.[Na+]
database_cross_reference: CAS:50402-70-5
database_cross_reference: PMID:1427353
database_cross_reference: Reaxys:3704466
has_exact_synonym: sodium methoxyacetate
has_obo_namespace: chebi_ontology
has_related_synonym: Methoxyacetic acid sodium salt
id: CHEBI:132096
in_subset: 3 STAR

sodium molybdate tetrahydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_36264
subclass of: CHEBI_38702
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_75215
definition: A hydrate that is the tetrahydrate form of sodium molybdate.
imported from: chebi.owl
formula: H8MoNa2O8
inchi: InChI=1S/Mo.2Na.4H2O.4O/h;;;4*1H2;;;;/q;2*+1;;;;;;;2*-1
inchikey: DVOFYPFFCLHONS-UHFFFAOYSA-N
mass: 277.970
monoisotopicmass: 279.907
smiles: O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O
database_cross_reference: Reaxys:16885588
database_cross_reference: Wikipedia:Sodium_molybdate
has_exact_synonym: sodium dioxido(dioxo)molybdenum--water (1/4)
has_obo_namespace: chebi_ontology
has_related_synonym: Na2MoO.44H2O
has_related_synonym: disodium molybdate tetrahydrate
has_related_synonym: sodium orthomolybdate tetrahydrate
id: CHEBI:132099
in_subset: 3 STAR

sodium octanoate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: octanoate
definition: An organic sodium salt comprising equal numbers of sodium and octanoate ions.
imported from: chebi.owl
formula: C8H15NaO2
inchi: InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
inchikey: BYKRNSHANADUFY-UHFFFAOYSA-M
mass: 166.194
monoisotopicmass: 166.097
smiles: [Na+].C(CCCCCC)C(=O)[O-]
database_cross_reference: CAS:1984-06-1
database_cross_reference: PMID:24470225
database_cross_reference: PMID:26393372
database_cross_reference: PMID:26617041
database_cross_reference: PMID:27126474
database_cross_reference: Reaxys:3597723
has_exact_synonym: sodium octanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Caprylic acid sodium salt
has_related_synonym: Natrium octanoat
has_related_synonym: Octanoic acid, sodium salt
has_related_synonym: Sodium caprylate
has_related_synonym: Sodium n-octanoate
id: CHEBI:132100
in_subset: 3 STAR

sodium orotate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt comprising equal numbers of sodium and orotate ions.
imported from: chebi.owl
formula: C5H3N2NaO4
inchi: InChI=1S/C5H4N2O4.Na/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1
inchikey: ZTHMWDSJKLNDTE-UHFFFAOYSA-M
mass: 178.078
monoisotopicmass: 177.999
smiles: [Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]
database_cross_reference: CAS:154-85-8
database_cross_reference: PMID:6184903
database_cross_reference: PMID:7415397
database_cross_reference: Reaxys:6025939
has_exact_synonym: sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: Monosodium orotate
has_related_synonym: Orotic acid, sodium salt
has_related_synonym: Sodium 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
id: CHEBI:132101
in_subset: 3 STAR

sodium perchlorate
type: Class
subclass of: CHEBI_38702
definition: An inorganic sodium salt comprising equal numbers of sodium and perchlorate ions.
imported from: chebi.owl
formula: ClNaO4
inchi: InChI=1S/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1
inchikey: BAZAXWOYCMUHIX-UHFFFAOYSA-M
mass: 122.440
monoisotopicmass: 121.938
smiles: [Na+].O=Cl([O-])(=O)=O
database_cross_reference: CAS:7601-89-0
database_cross_reference: PMID:25623150
database_cross_reference: PMID:25865142
database_cross_reference: Reaxys:15953031
database_cross_reference: Reaxys:16152416
database_cross_reference: Reaxys:16179164
database_cross_reference: Reaxys:17314039
database_cross_reference: Wikipedia:Sodium_perchlorate
has_exact_synonym: sodium perchlorate
has_obo_namespace: chebi_ontology
has_related_synonym: NaClO4
has_related_synonym: Natriumperchlorat
has_related_synonym: Perchlorate de sodium
has_related_synonym: Perchloric acid, sodium salt
id: CHEBI:132103
in_subset: 3 STAR

sodium propionate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: propionate
definition: An organic sodium salt comprising equal numbers of sodium and propionate ions.
imported from: chebi.owl
formula: C3H5NaO2
inchi: InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1
inchikey: JXKPEJDQGNYQSM-UHFFFAOYSA-M
mass: 96.060
monoisotopicmass: 96.019
smiles: [Na+].C(=O)([O-])CC
database_cross_reference: CAS:137-40-6
database_cross_reference: KEGG:D08440
database_cross_reference: PMID:26141376
database_cross_reference: PMID:27173555
database_cross_reference: Reaxys:3566934
database_cross_reference: Wikipedia:Sodium_propionate
has_exact_synonym: sodium propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: E281
has_related_synonym: Natriumpropionat
has_related_synonym: Propanoic acid, sodium salt
has_related_synonym: Propionic acid sodium salt
has_related_synonym: Sodium propionate anhydrous
id: CHEBI:132106
in_subset: 3 STAR

trisodium phosphate decahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_37583
definition: A hydrate that is the decahydrate form of trisodium phosphate.
imported from: chebi.owl
formula: H20Na3O14P
inchi: InChI=1S/3Na.H3O4P.10H2O/c;;;1-5(2,3)4;;;;;;;;;;/h;;;(H3,1,2,3,4);10*1H2/q3*+1;;;;;;;;;;;/p-3
inchikey: AGXLJXZOBXXTBA-UHFFFAOYSA-K
mass: 344.094
monoisotopicmass: 344.028
smiles: O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]
database_cross_reference: CAS:10361-89-4
database_cross_reference: Reaxys:15474000
database_cross_reference: Wikipedia:Sodium_phosphates
has_exact_synonym: sodium phosphate--water (1/10)
has_obo_namespace: chebi_ontology
has_related_synonym: Phosphoric acid, trisodium salt, decahydrate
has_related_synonym: sodium phosphate decahydrate
id: CHEBI:132107
in_subset: 3 STAR

sodium silicate nonahydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_60720
definition: A hydrate that is the nonahydrate form of sodium silicate.
imported from: chebi.owl
formula: H18Na2O12Si
inchi: InChI=1S/2Na.O3Si.9H2O/c;;1-4(2)3;;;;;;;;;/h;;;9*1H2/q2*+1;-2;;;;;;;;;
inchikey: PHIQPXBZDGYJOG-UHFFFAOYSA-N
mass: 284.201
monoisotopicmass: 284.036
smiles: O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O
database_cross_reference: CAS:13517-24-3
database_cross_reference: PMID:24811773
database_cross_reference: Reaxys:16796936
database_cross_reference: Wikipedia:Sodium_silicate
has_exact_synonym: sodium oxosilanebis(olate)--water (1/9)
has_obo_namespace: chebi_ontology
has_related_synonym: Sodium metasilicate nonahydrate
id: CHEBI:132108
in_subset: 3 STAR

sodium stearate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: octadecanoate
subclass of: Restriction
  on property: has role
  some values from: detergent
definition: An organic sodium salt comprising equal numbers of sodium and stearate ions.
imported from: chebi.owl
formula: C18H35NaO2
inchi: InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1
inchikey: RYYKJJJTJZKILX-UHFFFAOYSA-M
mass: 306.460
monoisotopicmass: 306.253
smiles: [Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]
database_cross_reference: CAS:822-16-2
database_cross_reference: KEGG:D05875
database_cross_reference: PMID:25863631
database_cross_reference: PMID:26353638
database_cross_reference: PMID:26365307
database_cross_reference: PMID:26907546
database_cross_reference: Reaxys:3576813
database_cross_reference: Wikipedia:Sodium_stearate
has_exact_synonym: sodium octadecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Octadecanoic acid, sodium salt
has_related_synonym: Stearic acid, sodium salt
id: CHEBI:132109
in_subset: 3 STAR

sodium syringate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt comprising equal numbers of sodium and syringate ions.
imported from: chebi.owl
formula: C9H9NaO5
inchi: InChI=1S/C9H10O5.Na/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10;/h3-4,10H,1-2H3,(H,11,12);/q;+1/p-1
inchikey: PZMRMUOIKLGCDL-UHFFFAOYSA-M
mass: 220.155
monoisotopicmass: 220.035
smiles: [Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O
database_cross_reference: Reaxys:6358236
database_cross_reference: Wikipedia:Syringic_acid
has_exact_synonym: sodium 4-hydroxy-3,5-dimethoxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:132110
in_subset: 3 STAR

syringate
type: Class
subclass of: hydroxybenzoate
subclass of: methoxybenzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_68329
definition: A methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C9H9O5
inchi: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1
inchikey: JMSVCTWVEWCHDZ-UHFFFAOYSA-M
mass: 197.165
monoisotopicmass: 197.045
smiles: C=1C(=CC(=C(O)C1OC)OC)C([O-])=O
database_cross_reference: Reaxys:3675103
has_exact_synonym: 4-hydroxy-3,5-dimethoxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:132111
in_subset: 3 STAR

sodium thiosulfate
type: Class
subclass of: CHEBI_38702
subclass of: Restriction
  on property: has_part
  some values from: thiosulfate(2-)
definition: An inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio.
imported from: chebi.owl
formula: Na2O3S2
inchi: InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
inchikey: AKHNMLFCWUSKQB-UHFFFAOYSA-L
mass: 158.110
monoisotopicmass: 157.908
smiles: [Na+].S(=O)([O-])([S-])=O.[Na+]
database_cross_reference: CAS:7772-98-7
database_cross_reference: PMID:26269005
database_cross_reference: PMID:26494591
database_cross_reference: PMID:26623950
database_cross_reference: PMID:26723482
database_cross_reference: PMID:26799451
database_cross_reference: PMID:26856696
database_cross_reference: PMID:26871829
database_cross_reference: PMID:27051974
database_cross_reference: PMID:27094188
database_cross_reference: PMID:27163355
database_cross_reference: Reaxys:11323704
database_cross_reference: Wikipedia:Sodium_thiosulfate
has_exact_synonym: disodium sulfurothioate
has_obo_namespace: chebi_ontology
has_related_synonym: Disodium thiosulfate
has_related_synonym: Sodium hyposulfite
has_related_synonym: Sodium oxide sulfide
has_related_synonym: Sodium thiosulphate
has_related_synonym: Thiosulfuric acid, disodium salt
has_related_synonym: anhydrous sodium thiosulfate
has_related_synonym: sodium thiosulfate (anhydrous)
id: CHEBI:132112
in_subset: 3 STAR

indolmycenic acid
type: Class
subclass of: (2S)-2-hydroxy monocarboxylic acid
subclass of: indol-3-yl carboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: An indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively.
imported from: chebi.owl
formula: C12H13NO3
inchi: InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m1/s1
inchikey: NUFXPJOTSOMKFZ-HQJQHLMTSA-N
mass: 219.237
monoisotopicmass: 219.090
database_cross_reference: MetaCyc:CPD-18934
database_cross_reference: PMID:25730866
database_cross_reference: PMID:5447649
database_cross_reference: Reaxys:479130
has_exact_synonym: (2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:132117
in_subset: 3 STAR

1,4-benzoquinones
type: Class
subclass of: p-quinones
subclass of: CHEBI_36141
definition: Any member of the class of benzoquinones that is 1,4-benzoquinone or its C-substituted derivatives.
imported from: chebi.owl
formula: C6O2R4
mass: 104.063
monoisotopicmass: 103.990
smiles: O=C1C(*)=C(*)C(=O)C(*)=C1*
has_obo_namespace: chebi_ontology
has_related_synonym: a quinone
has_related_synonym: p-benzoquinones
has_related_synonym: para-benzoquinones
id: CHEBI:132124
in_subset: 3 STAR

3,5-dimethylorsellinic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: CHEBI_33572
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32807
definition: A member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5.
imported from: chebi.owl
formula: C10H12O4
inchi: InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)
inchikey: NZGSNQJCTOMELT-UHFFFAOYSA-N
mass: 196.200
monoisotopicmass: 196.074
smiles: C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O
database_cross_reference: MetaCyc:CPD-17316
database_cross_reference: PMID:22549923
database_cross_reference: PMID:23116177
database_cross_reference: PMID:25216349
database_cross_reference: Reaxys:2645681
has_exact_synonym: 2,4-dihydroxy-3,5,6-trimethylbenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: DMOA
id: CHEBI:132131
in_subset: 3 STAR

1,4-naphthoquinones
type: Class
subclass of: naphthoquinone
subclass of: p-quinones
definition: A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:132142
in_subset: 3 STAR

hyaluronate
type: Class
subclass of: CHEBI_61469
subclass of: CHEBI_63551
subclass of: Restriction
  on property: is conjugate base of
  some values from: hyaluronic acid
definition: A carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3.
imported from: chebi.owl
formula: (C14H20NO11)n.H2O
mass: 0.0
monoisotopicmass: 0.0
has_obo_namespace: chebi_ontology
has_related_synonym: hyaluronan
has_related_synonym: hyaluronate polyanion
id: CHEBI:132153
in_subset: 3 STAR

3,3-dimethylhexane
type: Class
subclass of: alkane
definition: An alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups.
imported from: chebi.owl
formula: C8H18
inchi: InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
inchikey: KUMXLFIBWFCMOJ-UHFFFAOYSA-N
mass: 114.229
monoisotopicmass: 114.141
smiles: C(CC)(CCC)(C)C
database_cross_reference: CAS:563-16-6
database_cross_reference: Chemspider:10759
database_cross_reference: Reaxys:1696868
has_exact_synonym: 3,3-dimethylhexane
has_obo_namespace: chebi_ontology
id: CHEBI:132182
in_subset: 3 STAR

5-(4,5-dihydroxypentyl)uracil
type: Class
subclass of: glycol
subclass of: CHEBI_38337
subclass of: CHEBI_67142
subclass of: Restriction
  on property: has functional parent
  some values from: uracil
definition: A nucleobase analogue that is uracil substituted at position 5 by a 4,5-dihydroxypentyl group.
imported from: chebi.owl
formula: C9H14N2O4
inchi: InChI=1S/C9H14N2O4/c12-5-7(13)3-1-2-6-4-10-9(15)11-8(6)14/h4,7,12-13H,1-3,5H2,(H2,10,11,14,15)
inchikey: AMIOJPURYLGJEG-UHFFFAOYSA-N
mass: 214.219
monoisotopicmass: 214.095
smiles: C1=C(CCCC(CO)O)C(NC(N1)=O)=O
database_cross_reference: PMID:22817898
database_cross_reference: Reaxys:748511
has_exact_synonym: 5-(4,5-dihydroxypentyl)pyrimidine-2,4(1H,3H)-dione
has_obo_namespace: chebi_ontology
id: CHEBI:132195
in_subset: 3 STAR

2,6,7-trimethyldecane
type: Class
subclass of: alkane
definition: A branched alkane consisting of decane bearing three methyl substituents at positions 2, 6 and 7.
imported from: chebi.owl
formula: C13H28
inchi: InChI=1S/C13H28/c1-6-8-12(4)13(5)10-7-9-11(2)3/h11-13H,6-10H2,1-5H3
inchikey: OBRONVGOGGDKLB-UHFFFAOYSA-N
mass: 184.362
monoisotopicmass: 184.219
smiles: C(C(CCC)C)(CCCC(C)C)C
database_cross_reference: CAS:62108-25-2
database_cross_reference: Chemspider:39985
database_cross_reference: HMDB:HMDB0030309
database_cross_reference: LIPID_MAPS_instance:LMFA11000685
has_exact_synonym: 2,6,7-trimethyldecane
has_obo_namespace: chebi_ontology
id: CHEBI:132231
in_subset: 3 STAR

(2R,3S)-glycosmisic acid
type: Class
subclass of: CHEBI_91209
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: (2S,3R)-glycosmisic acid
definition: A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It is isolated from several plants including spearmint.
imported from: chebi.owl
formula: C20H20O7
inchi: InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
inchikey: FHYQIQMSODIFCP-WARYXCEBSA-N
mass: 372.369
monoisotopicmass: 372.121
database_cross_reference: CBA:368656
database_cross_reference: KNApSAcK:C00039281
database_cross_reference: MetaCyc:CPD-17077
database_cross_reference: PMID:17701560
database_cross_reference: PMID:26362985
database_cross_reference: Reaxys:22023630
has_exact_synonym: (2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-DCA C
has_related_synonym: (-)-dehydrodiconiferyl acid
has_related_synonym: spicatolignan B
id: CHEBI:132245
in_subset: 3 STAR

(2S,3R)-glycosmisic acid
type: Class
subclass of: CHEBI_79020
subclass of: CHEBI_91209
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: (2R,3S)-glycosmisic acid
definition: A member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid.
imported from: chebi.owl
formula: C20H20O7
inchi: InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1
inchikey: FHYQIQMSODIFCP-ZMOFONSMSA-N
mass: 372.369
monoisotopicmass: 372.121
database_cross_reference: MetaCyc:CPD-18963
database_cross_reference: PMID:26362985
database_cross_reference: Reaxys:7663833
has_exact_synonym: (2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-DCA C
has_related_synonym: (+)-dehydrodiconiferyl acid
has_related_synonym: ent-glycosmisic acid
has_related_synonym: ent-spicatolignan B
id: CHEBI:132257
in_subset: 3 STAR

(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid
type: Class
subclass of: CHEBI_33856
subclass of: CHEBI_39201
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer).
imported from: chebi.owl
formula: C13H12N2O2
inchi: InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/t8-,12+/m1/s1
inchikey: RMSOWPIMGWWPCR-PELKAZGASA-N
mass: 228.247
monoisotopicmass: 228.090
database_cross_reference: MetaCyc:CPD-19105
database_cross_reference: PDBeChem:WUB
database_cross_reference: PMID:23897464
has_exact_synonym: (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:132265
in_subset: 3 STAR

(10aS)-10,10a-dihydrophenazine-1-carboxylic acid
type: Class
subclass of: CHEBI_33856
subclass of: CHEBI_39201
definition: A member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group
imported from: chebi.owl
formula: C13H10N2O2
inchi: InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/t12-/m0/s1
inchikey: XMQOCNWUNJVNBJ-LBPRGKRZSA-N
mass: 226.231
monoisotopicmass: 226.074
database_cross_reference: MetaCyc:CPD-19106
has_exact_synonym: (10aS)-10,10a-dihydrophenazine-1-carboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:132266
in_subset: 3 STAR

1-O-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64561
definition: An lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine.
imported from: chebi.owl
formula: C26H52NO8P
inchi: InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1
inchikey: UURNKRUZAWHJOR-SDHSZQHLSA-N
mass: 537.668
monoisotopicmass: 537.343
database_cross_reference: PMID:22591743
has_exact_synonym: (2R)-2-hydroxy-3-({8-[(2S,3R)-3-octyloxiran-2-yl]octanoyl}oxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-[(9S,10R)-epoxy-octadecanoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9S,10R)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9S,10R)-octadecanoyl]-sn-glycero-3-phosphocholine
id: CHEBI:132278
in_subset: 3 STAR

1-O-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64561
definition: An lysophosphatidylcholine derived from epoxidation across the double bond of 1-O-oleoyl-sn-glycero-3-phosphocholine.
imported from: chebi.owl
formula: C26H52NO8P
inchi: InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1
inchikey: UURNKRUZAWHJOR-DSNGMDLFSA-N
mass: 537.668
monoisotopicmass: 537.343
database_cross_reference: PMID:22591743
has_exact_synonym: (2R)-2-hydroxy-3-({8-[(2R,3S)-3-octyloxiran-2-yl]octanoyl}oxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-[(9R,10S)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9R,10S)-epoxy-octadecanoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9R,10S)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine
id: CHEBI:132280
in_subset: 3 STAR

4-methyltridecane
type: Class
subclass of: alkane
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A branched alkane consisting of tridecane bearing a single methyl substituent at position 4.
imported from: chebi.owl
formula: C14H30
inchi: InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
inchikey: BPHJCXVZYVVFBT-UHFFFAOYSA-N
mass: 198.389
monoisotopicmass: 198.235
smiles: CCCCCCCCCC(C)CCC
database_cross_reference: CAS:26730-12-1
database_cross_reference: Chemspider:104846
database_cross_reference: PMID:21448706
database_cross_reference: Reaxys:1733870
has_exact_synonym: 4-methyltridecane
has_obo_namespace: chebi_ontology
id: CHEBI:132281
in_subset: 3 STAR

2,6,11-trimethyldodecane
type: Class
subclass of: alkane
definition: A branched alkane consisting of dodecane bearing three methyl substituents at positions 2, 6 and 11.
imported from: chebi.owl
formula: C15H32
inchi: InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
inchikey: FONXOARHSFUBAN-UHFFFAOYSA-N
mass: 212.415
monoisotopicmass: 212.250
smiles: CC(C)CCCCC(C)CCCC(C)C
database_cross_reference: CAS:31295-56-4
database_cross_reference: Chemspider:32901
database_cross_reference: LIPID_MAPS_instance:LMFA11000682
database_cross_reference: Reaxys:11140496
has_exact_synonym: 2,6,11-trimethyldodecane
has_obo_namespace: chebi_ontology
id: CHEBI:132283
in_subset: 3 STAR

1-O-(8-hydroxyoleoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64566
definition: A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 8 of 1-O-oleoyl-sn-glycero-3-phosphocholine.
imported from: chebi.owl
formula: C26H52NO8P
inchi: InChI=1S/C26H52NO8P/c1-5-6-7-8-9-10-11-14-17-24(28)18-15-12-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h14,17,24-25,28-29H,5-13,15-16,18-23H2,1-4H3/b17-14-/t24?,25-/m1/s1
inchikey: LXMIXPWDURHZGB-SQRAKKIQSA-N
mass: 537.668
monoisotopicmass: 537.343
smiles: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\CCCCCCCC)O)=O
database_cross_reference: PMID:22591743
has_exact_synonym: (2R)-2-hydroxy-3-{[(9Z)-8-hydroxyoctadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(8-hydroxyoleoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-O-[(9Z)-8-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9Z)-8-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[8-hydroxy-(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
id: CHEBI:132285
in_subset: 3 STAR

1-O-(11-hydroxyoleoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64566
definition: A 1-O-acyl-sn-glycero-3-phosphocholine obtained by hydroxylation at position 11 of 1-O-oleoyl-sn-glycero-3-phosphocholine.
imported from: chebi.owl
formula: C26H52NO8P
inchi: InChI=1S/C26H52NO8P/c1-5-6-7-11-14-17-24(28)18-15-12-9-8-10-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h15,18,24-25,28-29H,5-14,16-17,19-23H2,1-4H3/b18-15-/t24?,25-/m1/s1
inchikey: AWUQKIQOTXHCGE-VVBBKONWSA-N
mass: 537.668
monoisotopicmass: 537.343
smiles: O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\C(CCCCCCC)O)=O
has_exact_synonym: (2R)-2-hydroxy-3-{[(9Z)-11-hydroxyoctadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(11-hydroxyoleoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-O-[(9Z)-11-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9Z)-11-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[11-hydroxy-(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
id: CHEBI:132286
in_subset: 3 STAR

2,6-dimethylheptadecane
type: Class
subclass of: alkane
definition: A branched alkane consisting of heptadecane bearing two methyl substituents at positions 2 and 6.
imported from: chebi.owl
formula: C19H40
inchi: InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3
inchikey: RHDKKTYWDZUSCS-UHFFFAOYSA-N
mass: 268.522
monoisotopicmass: 268.313
smiles: CCCCCCCCCCCC(C)CCCC(C)C
database_cross_reference: CAS:54105-67-8
database_cross_reference: Chemspider:474896
database_cross_reference: PMID:20233596
database_cross_reference: Reaxys:11211963
has_obo_namespace: chebi_ontology
id: CHEBI:132288
in_subset: 3 STAR

2-methylicosane
type: Class
subclass of: alkane
definition: A branched alkane consisting of icosane bearing a single methyl substituent at position 2.
imported from: chebi.owl
formula: C21H44
inchi: InChI=1S/C21H44/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h21H,4-20H2,1-3H3
inchikey: MLKZKPUBHSWMNA-UHFFFAOYSA-N
mass: 296.575
monoisotopicmass: 296.344
smiles: CCCCCCCCCCCCCCCCCCC(C)C
database_cross_reference: CAS:52845-08-6
database_cross_reference: Chemspider:452834
database_cross_reference: Reaxys:1748513
has_exact_synonym: 2-methylicosane
has_obo_namespace: chebi_ontology
has_related_synonym: 2-methyleicosane
has_related_synonym: Isoheneicosane
has_related_synonym: isohenicosane
id: CHEBI:132293
in_subset: 3 STAR

(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
type: Class
subclass of: CHEBI_33856
subclass of: CHEBI_39201
definition: A member of the class of phenazines that is 1,4,5,10-tetrahydrophenazine substituted at position 1 by a carboxy group (the R-enantiomer).
imported from: chebi.owl
formula: C13H12N2O2
inchi: InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/t8-/m1/s1
inchikey: WGOVWFNMPRCMBJ-MRVPVSSYSA-N
mass: 228.247
monoisotopicmass: 228.090
smiles: C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O
database_cross_reference: MetaCyc:CPD-19108
has_exact_synonym: (1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:132306
in_subset: 3 STAR

S-butyryl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid.
imported from: chebi.owl
formula: C15H29N2O8PS
inchi: InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m0/s1
inchikey: PZIQDUSGQUZEBS-ZDUSSCGKSA-N
mass: 428.440
monoisotopicmass: 428.138
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] butanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-butanoyl-4'-phosphopantetheine
has_related_synonym: S-butanoyl-D-pantetheine 4'-phosphate
has_related_synonym: S-butyryl-D-pantetheine 4'-phosphate
has_related_synonym: butanoyl-4'-phosphopantetheine
has_related_synonym: butyryl-4'-phosphopantetheine
id: CHEBI:132309
in_subset: 3 STAR

S-acyl-4'-phosphopantetheine
type: Class
subclass of: phosphopantetheine
subclass of: CHEBI_51277
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4222
definition: A thioester obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of any carboxylic acid.
imported from: chebi.owl
formula: C12H22N2O8PSR
mass: 385.352
monoisotopicmass: 385.083
has_obo_namespace: chebi_ontology
has_related_synonym: S-acyl-D-pantetheine 4'-phosphate
id: CHEBI:132310
in_subset: 3 STAR

S-hexanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid.
imported from: chebi.owl
formula: C17H33N2O8PS
inchi: InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m0/s1
inchikey: KGMBPSVUBJAAEN-HNNXBMFYSA-N
mass: 456.493
monoisotopicmass: 456.170
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-caproyl-4'-phosphopantetheine
has_related_synonym: S-caproyl-D-pantetheine 4'-phosphate
has_related_synonym: S-hexanoyl-D-pantetheine 4'-phosphate
has_related_synonym: caproyl-4'-phosphopantetheine
has_related_synonym: hexanoyl-4'-phosphopantetheine
id: CHEBI:132311
in_subset: 3 STAR

S-octanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: octanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid.
imported from: chebi.owl
formula: C19H37N2O8PS
inchi: InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1
inchikey: JIQRMRIKUIPMRV-KRWDZBQOSA-N
mass: 484.546
monoisotopicmass: 484.201
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-capryloyl-4'-phosphopantetheine
has_related_synonym: S-capryloyl-D-pantetheine 4'-phosphate
has_related_synonym: S-octanoyl-D-pantetheine 4'-phosphate
has_related_synonym: capryloyl-4'-phosphopantetheine
has_related_synonym: octanoyl-4'-phosphopantetheine
id: CHEBI:132312
in_subset: 3 STAR

S-decanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: decanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of decanoic acid.
imported from: chebi.owl
formula: C21H41N2O8PS
inchi: InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/t19-/m0/s1
inchikey: WBQLWGUAQDSZRE-IBGZPJMESA-N
mass: 512.600
monoisotopicmass: 512.232
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] decanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-capryl-4'-phosphopantetheine(2-)
has_related_synonym: S-capryl-D-pantetheine 4'-phosphate
has_related_synonym: S-decanoyl-D-pantetheine 4'-phosphate
has_related_synonym: capryl-4'-phosphopantetheine(2-)
has_related_synonym: decanoyl-4'-phosphopantetheine
id: CHEBI:132313
in_subset: 3 STAR

S-dodecanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: dodecanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of dodecanoic acid.
imported from: chebi.owl
formula: C23H45N2O8PS
inchi: InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
inchikey: MVHUOSAYFQKAMT-NRFANRHFSA-N
mass: 540.653
monoisotopicmass: 540.263
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-dodecanoyl-D-pantetheine 4'-phosphate
has_related_synonym: S-lauroyl-4-phosphopantetheine
has_related_synonym: S-lauroyl-D-pantetheine 4'-phosphate
has_related_synonym: dodecanoyl-4'-phosphopantetheine
has_related_synonym: lauroyl-4-phosphopantetheine
id: CHEBI:132316
in_subset: 3 STAR

EDTA monomagnesium salt
type: Class
subclass of: CHEBI_33975
definition: A magnesium salt that is the monomagnesium salt of ethylenediaminetetraacetic acid (EDTA).
imported from: chebi.owl
formula: C10H14MgN2O8
inchi: InChI=1S/C10H16N2O8.Mg/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
inchikey: KOLOHTSFJKVHEP-UHFFFAOYSA-L
mass: 314.532
monoisotopicmass: 314.060
smiles: O=C([O-])C[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]
database_cross_reference: Chemspider:2601998
has_exact_synonym: magnesium 2,2',2'',2'''-(ethane-1,2-diyldiazaniumyl)tetraacetate
has_obo_namespace: chebi_ontology
has_related_synonym: edetate monomagnesium
has_related_synonym: magnesium dihydrogen ethylenediaminetetraacetate
id: CHEBI:132318
in_subset: 3 STAR

S-tetradecanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of tetradecanoic acid.
imported from: chebi.owl
formula: C25H49N2O8PS
inchi: InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m0/s1
inchikey: HDTINWYIVVMRIN-QHCPKHFHSA-N
mass: 568.706
monoisotopicmass: 568.295
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-myristoyl-4-phosphopantetheine
has_related_synonym: S-myristoyl-D-pantetheine 4'-phosphate
has_related_synonym: S-tetradecanoyl-D-pantetheine 4'-phosphate
has_related_synonym: myristoyl-4-phosphopantetheine
has_related_synonym: tetradecanoyl-4'-phosphopantetheine
id: CHEBI:132319
in_subset: 3 STAR

S-hexadecanoyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexadecanoic acid.
imported from: chebi.owl
formula: C27H53N2O8PS
inchi: InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/t25-/m0/s1
inchikey: JSWBEHRITPIXLC-VWLOTQADSA-N
mass: 596.759
monoisotopicmass: 596.326
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-hexadecanoyl-D-pantetheine 4'-phosphate
has_related_synonym: S-palmitoyl-4'-phosphopantetheine
has_related_synonym: S-palmitoyl-D-pantetheine 4'-phosphate
has_related_synonym: hexadecanoyl-4'-phosphopantetheine
has_related_synonym: palmitoyl-4'-phosphopantetheine
id: CHEBI:132320
in_subset: 3 STAR

S-choloyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid.
imported from: chebi.owl
formula: C35H61N2O11PS
inchikey: UPYNKWYJRGJDLW-PVNVRVFMSA-N
mass: 748.907
monoisotopicmass: 748.373
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholane-24-thioate
has_obo_namespace: chebi_ontology
has_related_synonym: choloyl-4'-phosphopantetheine
id: CHEBI:132321
in_subset: 3 STAR

S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.
imported from: chebi.owl
formula: C38H67N2O11PS
inchikey: FIWSQOCVKNESKS-JWGNTNLOSA-N
mass: 790.987
monoisotopicmass: 790.420
database_cross_reference: PMID:18799520
has_exact_synonym: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-26-thioate
has_obo_namespace: chebi_ontology
has_related_synonym: 3,7,12-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine
has_related_synonym: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine
has_related_synonym: S-(3,7,12-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine
has_related_synonym: S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-D-pantetheine 4'-phosphate
has_related_synonym: S-trihydroxycoprostanoyl-4'-phosphopantetheine
has_related_synonym: trihydroxycoprostanoyl-4'-phosphopantetheine
id: CHEBI:132322
in_subset: 3 STAR

phosphatidylcholine (16:0/20:5)
type: Class
subclass of: CHEBI_57643
subclass of: CHEBI_64504
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1-acyl group contains 16 carbons and is fully saturated while the 2-acyl group contains 20 carbons and 5 double bonds.
imported from: chebi.owl
formula: C44H78NO8P
mass: 311.226
monoisotopicmass: 779.547
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:24041970
database_cross_reference: PMID:25812797
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/20:5)
id: CHEBI:132327
in_subset: 3 STAR

1,1'-dihydroxy-3,4-didehydrolycopene
type: Class
subclass of: carotenol
subclass of: diol
subclass of: tertiary alcohol
definition: A carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'.
imported from: chebi.owl
formula: C40H58O2
inchikey: NJDYXCXZPKNDPR-ABMRICDRSA-N
mass: 570.889
monoisotopicmass: 570.444
smiles: CC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)/C)(O)C
database_cross_reference: LIPID_MAPS_instance:LMPR01070180
database_cross_reference: PMID:12052682
database_cross_reference: PMID:26364855
database_cross_reference: Reaxys:18377390
has_exact_synonym: (3E)-3,4-didehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-1,1'-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1'-(OH)2-3,4-Didehydrolycopene
id: CHEBI:132450
in_subset: 3 STAR

3,1'-dihydroxy-gamma-carotene
type: Class
subclass of: carotenol
subclass of: diol
definition: A carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'.
imported from: chebi.owl
formula: C40H58O2
inchikey: WDDWAHBJFHEOHV-PNZNGZNDSA-N
mass: 570.889
monoisotopicmass: 570.444
smiles: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(O)C)\C)\C)\C)/C)/C)C(C[C@@H](CC1C)O)(C)C
database_cross_reference: LIPID_MAPS_instance:LMPR01070178
database_cross_reference: PMID:26364855
has_exact_synonym: (3R)-1',2'-dihydro-beta,psi-carotene-1',3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1',3-dihydroxy-gamma-carotene
has_related_synonym: 3,1'-(OH)2-gamma-carotene
id: CHEBI:132451
in_subset: 3 STAR

parasiloxanthin
type: Class
subclass of: carotenol
subclass of: diol
definition: A carotenol that is 7,8-dihydro-beta,beta-carotene carrying two hydroxy substituents at positions 3 and 3'.
imported from: chebi.owl
formula: C40H58O2
inchikey: ZAYHYNGKERKFHJ-DRCJTWAYSA-N
mass: 570.889
monoisotopicmass: 570.444
database_cross_reference: CAS:62994-48-3
database_cross_reference: HMDB:HMDB0036915
database_cross_reference: KNApSAcK:C00022866
database_cross_reference: LIPID_MAPS_instance:LMPR01070092
database_cross_reference: PMID:10754789
database_cross_reference: PMID:12431401
database_cross_reference: PMID:21212565
database_cross_reference: PMID:26364855
database_cross_reference: PMID:9470222
database_cross_reference: Reaxys:21132410
has_exact_synonym: (3R,3'R)-7,8-dihydro-beta,beta-carotene-3,3'-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 7,8-Dihydro-beta,beta-carotene-3,3'-diol
has_related_synonym: 7,8-Dihydrozeaxanthin
id: CHEBI:132452
in_subset: 3 STAR

sphinganine-1-phosphocholine
type: Class
subclass of: CHEBI_35284
subclass of: CHEBI_35786
subclass of: CHEBI_36700
subclass of: Restriction
  on property: has functional parent
  some values from: sphinganine
definition: A phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group.
imported from: chebi.owl
formula: C23H51N2O5P
inchi: InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/t22-,23+/m0/s1
inchikey: GSEOJHIBPQRSNH-XZOQPEGZSA-N
mass: 466.636
monoisotopicmass: 466.354
database_cross_reference: LIPID_MAPS_instance:LMSP01060002
database_cross_reference: PMID:26364855
database_cross_reference: Reaxys:9819448
has_exact_synonym: (2S,3R)-2-amino-3-hydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: LysoSM(d18:0)
has_related_synonym: SM(d18:0/0:0)
has_related_synonym: dihydrosphingosine-1-phosphocholine
has_related_synonym: dihydrosphingosylphosphorylcholine
id: CHEBI:132478
in_subset: 3 STAR

1-(alpha-D-mannosyl)-3-keto-(1,27R)-octacosanediol
type: Class
subclass of: ketone
subclass of: alpha-D-mannoside
subclass of: CHEBI_63367
definition: An alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue.
imported from: chebi.owl
formula: C34H66O8
inchi: InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30-,31-,32+,33+,34+/m1/s1
inchikey: HOQFSYQZOYFFAM-DTRPDDDCSA-N
mass: 602.884
monoisotopicmass: 602.476
database_cross_reference: LIPID_MAPS_instance:LMFA13010021
database_cross_reference: PMID:26364855
has_exact_synonym: (27R)-27-hydroxy-3-oxooctacosyl alpha-D-mannopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(O-alpha-D-mannopyranosyl)-3-keto-(1,27R)-octacosanediol
id: CHEBI:132493
in_subset: 3 STAR

alanine-d7
type: Class
subclass of: alanine
subclass of: CHEBI_76107
definition: A deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1D3,2D/hD3
inchikey: QNAYBMKLOCPYGJ-UQEXSWPGSA-N
mass: 89.093
monoisotopicmass: 89.048
has_exact_synonym: ((2)H7)alanine
has_obo_namespace: chebi_ontology
has_related_synonym: heptadeuteroalanine
id: CHEBI:132498
in_subset: 3 STAR

lysophosphatidylcholine 18:4
type: Class
subclass of: CHEBI_60479
definition: A lysophosphatidylcholine in which the acyl group (position not specified) contains 18 carbons and 4 double bonds.
imported from: chebi.owl
formula: C26H46NO7P
mass: 515.620
monoisotopicmass: 515.301
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC 18:4
has_related_synonym: LPC(18:4)
has_related_synonym: LysoPC 18:4
has_related_synonym: LysoPC(18:4)
has_related_synonym: lysophosphatidylcholine(18:4)
id: CHEBI:132547
in_subset: 3 STAR

lysophosphatidylcholine O-14:0
type: Class
subclass of: CHEBI_64590
definition: A monoalkyl-sn-glycero-3-phosphocholine in which the alkyl group (position not specified) contains 14 carbons and is fully saturated.
imported from: chebi.owl
formula: C22H48NO6P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*
has_obo_namespace: chebi_ontology
has_related_synonym: LPC O-14:0
has_related_synonym: LysoPC(O-14:0)
has_related_synonym: Lysophosphatidylcholine(O-14:0)
id: CHEBI:132550
in_subset: 3 STAR

lysophosphatidylcholine O-17:0
type: Class
subclass of: CHEBI_64590
definition: A monoalkyl-sn-glycero-3-phosphocholine in which the alkyl group (position not specified) contains 17 carbons and is fully saturated.
imported from: chebi.owl
formula: C25H54NO6P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*
has_obo_namespace: chebi_ontology
has_related_synonym: LPC O-17:0
has_related_synonym: LysoPC(O-17:0)
has_related_synonym: Lysophosphatidylcholine(O-17:0)
id: CHEBI:132551
in_subset: 3 STAR

lysophosphatidylcholine O-5:0
type: Class
subclass of: CHEBI_64590
definition: A monoalkyl-sn-glycero-3-phosphocholine in which the alkyl group (position not specified) contains 5 carbons and is fully saturated.
imported from: chebi.owl
formula: C13H30NO6P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*
has_obo_namespace: chebi_ontology
has_related_synonym: LPC O-5:0
has_related_synonym: LysoPC(O-5:0)
has_related_synonym: Lysophosphatidylcholine(O-5:0)
id: CHEBI:132552
in_subset: 3 STAR

lysophosphatidylcholine P-17:0
type: Class
subclass of: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine in which the alk-1-enyl group contains 17 carbons and no additional double bonds.
imported from: chebi.owl
formula: C25H52NO6P
mass: 493.658
monoisotopicmass: 493.353
smiles: P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho P-17:0
has_related_synonym: GPCho(P-17:0)
has_related_synonym: LPC P-17:0
has_related_synonym: LPC(P-17:0)
has_related_synonym: lysoPC P-17:0
has_related_synonym: lysoPC(P-17:0)
has_related_synonym: lysophosphatidylcholine(P-17:0)
id: CHEBI:132555
in_subset: 3 STAR

phosphatidylcholine 34:7
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 34 carbons and 7 double bonds.
imported from: chebi.owl
formula: C42H70NO8P
mass: 747.982
monoisotopicmass: 747.484
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(34:7)
has_related_synonym: PC 34:7
has_related_synonym: PC(34:7)
has_related_synonym: Phosphatidylcholine(34:7)
id: CHEBI:132575
in_subset: 3 STAR

phosphatidylcholine 35:6
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 35 carbons and 6 double bonds.
imported from: chebi.owl
formula: C43H74NO8P
mass: 764.025
monoisotopicmass: 763.515
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(35:6)
has_related_synonym: PC 35:6
has_related_synonym: PC(35:6)
has_related_synonym: Phosphatidylcholine(35:6)
id: CHEBI:132576
in_subset: 3 STAR

phosphatidylcholine 36:8
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 36 carbons and 8 double bonds.
imported from: chebi.owl
formula: C44H72NO8P
mass: 774.020
monoisotopicmass: 773.499
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(36:8)
has_related_synonym: PC 36:8
has_related_synonym: PC(36:8)
has_related_synonym: Phosphatidylcholine(36:8)
id: CHEBI:132577
in_subset: 3 STAR

phosphatidylcholine 38:8
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 38 carbons and 8 double bonds.
imported from: chebi.owl
formula: C46H76NO8P
mass: 802.073
monoisotopicmass: 801.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(38:8)
has_related_synonym: PC 38:8
has_related_synonym: PC(38:8)
has_related_synonym: Phosphatidylcholine(38:8)
id: CHEBI:132579
in_subset: 3 STAR

phosphatidylcholine 40:10
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 40 carbons and 10 double bonds.
imported from: chebi.owl
formula: C48H76NO8P
mass: 826.094
monoisotopicmass: 825.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(40:10)
has_related_synonym: PC 40:10
has_related_synonym: PC(40:10)
has_related_synonym: Phosphatidylcholine(40:10)
id: CHEBI:132580
in_subset: 3 STAR

phosphatidylcholine 42:11
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 42 carbons and 11 double bonds.
imported from: chebi.owl
formula: C50H78NO8P
mass: 852.132
monoisotopicmass: 851.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(42:11)
has_related_synonym: PC 42:11
has_related_synonym: PC(42:11)
has_related_synonym: Phosphatidylcholine(42:11)
id: CHEBI:132581
in_subset: 3 STAR

phosphatidylcholine 44:12
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 44 carbons and 12 double bonds.
imported from: chebi.owl
formula: C52H80NO8P
mass: 878.169
monoisotopicmass: 877.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(44:12)
has_related_synonym: PC 44:12
has_related_synonym: PC(44:12)
has_related_synonym: Phosphatidylcholine(44:12)
id: CHEBI:132582
in_subset: 3 STAR

phosphatidylcholine O-28:0
type: Class
subclass of: CHEBI_68489
definition: An alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 28 carbons and no double bonds.
imported from: chebi.owl
formula: C36H74NO7P
mass: 663.950
monoisotopicmass: 663.520
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(O-28:0)
has_related_synonym: PC O-28:0
has_related_synonym: PC(O-28:0)
has_related_synonym: PC-O(28:0)
has_related_synonym: Phosphatidylcholine(O-28:0)
id: CHEBI:132584
in_subset: 3 STAR

phosphatidylcholine P-34:4
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 34 carbon atoms in total with 4 additional double bonds.
imported from: chebi.owl
formula: C42H76NO7P
mass: 738.031
monoisotopicmass: 737.536
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-34:4)
has_related_synonym: PC P-34:4
has_related_synonym: PC(P-34:4)
has_related_synonym: Phosphatidylcholine(P-34:4)
id: CHEBI:132585
in_subset: 3 STAR

phosphatidylcholine P-36:4
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 36 carbon atoms in total with 4 additional double bonds.
imported from: chebi.owl
formula: C44H80NO7P
mass: 766.084
monoisotopicmass: 765.567
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-36:4)
has_related_synonym: PC P-36:4
has_related_synonym: PC(P-36:4)
has_related_synonym: Phosphatidylcholine(P-36:4)
id: CHEBI:132586
in_subset: 3 STAR

phosphatidylcholine P-36:5
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 36 carbon atoms in total with 5 additional double bonds.
imported from: chebi.owl
formula: C44H78NO7P
mass: 763.551
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-36:5)
has_related_synonym: PC P-36:5
has_related_synonym: PC(P-36:5)
has_related_synonym: Phosphatidylcholine(P-36:5)
id: CHEBI:132588
in_subset: 3 STAR

phosphatidylcholine P-38:5
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 38 carbon atoms in total with 5 additional double bonds.
imported from: chebi.owl
formula: C46H82NO7P
mass: 792.121
monoisotopicmass: 791.583
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-38:5)
has_related_synonym: PC P-38:5
has_related_synonym: PC(P-38:5)
has_related_synonym: Phosphatidylcholine(P-38:5)
id: CHEBI:132589
in_subset: 3 STAR

phosphatidylcholine P-38:6
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 38 carbon atoms in total with 6 additional double bonds.
imported from: chebi.owl
formula: C46H80NO7P
mass: 790.105
monoisotopicmass: 789.567
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-38:6)
has_related_synonym: PC P-38:6
has_related_synonym: PC(P-38:6)
has_related_synonym: Phosphatidylcholine(P-38:6)
id: CHEBI:132590
in_subset: 3 STAR

phosphatidylcholine P-40:5
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups at positions 1 and 2 contain 40 carbon atoms in total with 5 additional double bonds.
imported from: chebi.owl
formula: C48H86NO7P
mass: 820.174
monoisotopicmass: 819.614
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-40:5)
has_related_synonym: PC P-40:5
has_related_synonym: PC(P-40:5)
has_related_synonym: Phosphatidylcholine(P-40:5)
id: CHEBI:132591
in_subset: 3 STAR

sphingomyelin 31:0
type: Class
subclass of: CHEBI_64583
definition: A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 31 with no double bonds.
imported from: chebi.owl
formula: C36H75N2O6P
mass: 662.966
monoisotopicmass: 662.536
has_obo_namespace: chebi_ontology
has_related_synonym: SM 31:0
has_related_synonym: SM(31:0)
has_related_synonym: sphingomyelin(31:0)
id: CHEBI:132723
in_subset: 3 STAR

sphingomyelin 33:0
type: Class
subclass of: CHEBI_64583
definition: A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 33 with no double bonds.
imported from: chebi.owl
formula: C38H79N2O6P
mass: 691.018
monoisotopicmass: 690.567
has_obo_namespace: chebi_ontology
has_related_synonym: SM 33:0
has_related_synonym: SM(33:0)
has_related_synonym: sphingomyelin(33:0)
id: CHEBI:132724
in_subset: 3 STAR

lysophosphatidic acid
type: Class
subclass of: CHEBI_32957
definition: A member of the class of lysophosphatidic acids obtained by hydrolytic removal of one of the two acyl groups of any phosphatidic acid. A 'closed' class.
imported from: chebi.owl
formula: C3H7O6PR2
mass: 170.058
monoisotopicmass: 169.998
smiles: [C@](CO*)(O*)([H])COP(O)(=O)O
has_obo_namespace: chebi_ontology
has_related_synonym: lysophosphatidic acids
id: CHEBI:132742
in_subset: 3 STAR

lysophosphatidic acid 14:0
type: Class
subclass of: lysophosphatidic acid
definition: A lysophosphatidic acid in which the acyl group (position not specified) contains 14 carbons and no double bonds.
imported from: chebi.owl
formula: C17H35O7P
mass: 382.430
monoisotopicmass: 382.212
smiles: [C@](CO*)(O*)([H])COP(O)(=O)O
has_obo_namespace: chebi_ontology
has_related_synonym: LPA 14:0
has_related_synonym: LPA(14:0)
has_related_synonym: Lysophosphatidic acid(14:0)
has_related_synonym: PA 14:0_0:0
id: CHEBI:132743
in_subset: 3 STAR

lysophosphatidic acid 16:0
type: Class
subclass of: lysophosphatidic acid
definition: A lysophosphatidic acid in which the acyl group (position not specified) contains 16 carbons and no double bonds.
imported from: chebi.owl
formula: C19H39O7P
mass: 410.483
monoisotopicmass: 410.243
smiles: [C@](CO*)(O*)([H])COP(O)(=O)O
has_obo_namespace: chebi_ontology
has_related_synonym: LPA 16:0
has_related_synonym: LPA(16:0)
has_related_synonym: Lysophosphatidic acid(16:0)
has_related_synonym: PA 16:0_0:0
id: CHEBI:132744
in_subset: 3 STAR

lysophosphatidic acid 18:0
type: Class
subclass of: lysophosphatidic acid
definition: A lysophosphatidic acid in which the acyl group (position not specified) contains 18 carbons and no double bonds.
imported from: chebi.owl
formula: C21H43O7P
mass: 438.536
monoisotopicmass: 438.275
smiles: [C@](CO*)(O*)([H])COP(O)(=O)O
has_obo_namespace: chebi_ontology
has_related_synonym: LPA 18:0
has_related_synonym: LPA(18:0)
has_related_synonym: Lysophosphatidic acid(18:0)
has_related_synonym: PA 18:0_0:0
id: CHEBI:132745
in_subset: 3 STAR

sodium vanillate
type: Class
subclass of: CHEBI_38700
subclass of: Restriction
  on property: has_part
  some values from: vanillate
definition: An organic sodium salt resulting from the replacement of the proton from the carboxy group of vanillic acid by a sodium ion.
imported from: chebi.owl
formula: C8H7NaO4
inchi: InChI=1S/C8H8O4.Na/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
inchikey: ZFRVFUWCVYLUIH-UHFFFAOYSA-M
mass: 190.129
monoisotopicmass: 190.024
smiles: C=1C=C(C=C(C1O)OC)C([O-])=O.[Na+]
database_cross_reference: PMID:20554304
database_cross_reference: Reaxys:9520930
database_cross_reference: Wikipedia:Vanillic_acid
has_exact_synonym: sodium 4-hydroxy-3-methoxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:132748
in_subset: 3 STAR

thiamine hydrochloride dihydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_49105
definition: A hydrate that is the dihydrate form of thiamine hydrochloride.
imported from: chebi.owl
formula: C12H22Cl2N4O3S
inchi: InChI=1S/C12H17N4OS.2ClH.2H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;2*1H2/q+1;;;;/p-1
inchikey: RPZJDTJFVDDXGI-UHFFFAOYSA-M
mass: 373.301
monoisotopicmass: 372.079
smiles: C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O
has_exact_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride--water (1/2)
has_exact_synonym: 3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride--water (1/2)
has_obo_namespace: chebi_ontology
has_related_synonym: thiamine chloride hydrochloride dihydrate
has_related_synonym: thiamine dichloride dihydrate
has_related_synonym: thiamine(2+) dichloride dihydrate
id: CHEBI:132751
in_subset: 3 STAR

triethanolamine hydrochloride
type: Class
subclass of: CHEBI_36807
definition: A hydrochloride obtained by combining triethanolamine with one equivalent of hydrogen chloride.
imported from: chebi.owl
formula: C6H16ClNO3
inchi: InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H
inchikey: HHLJUSLZGFYWKW-UHFFFAOYSA-N
mass: 185.649
monoisotopicmass: 185.082
smiles: C(CN(CCO)CCO)O.Cl
database_cross_reference: CAS:637-39-8
database_cross_reference: MetaCyc:CPD0-2430
database_cross_reference: Reaxys:3909940
database_cross_reference: Wikipedia:Triethanolamine
has_exact_synonym: 2,2',2''-nitrilotri(ethan-1-ol) hydrochloride
has_exact_synonym: 2-hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: 2,2',2''-Nitrilotriethanol hydrochloride
has_related_synonym: 2,2',2''-Nitrilotrisethanol hydrochloride
has_related_synonym: N,N,N-tris(2-hydroxyethyl)amine hydrochloride
has_related_synonym: TEA-Hydrochloride
has_related_synonym: Triethanolammonium chloride
has_related_synonym: Tris(2-hydroxyethyl)ammonium chloride
has_related_synonym: triethanolamine monohydrochloride
has_related_synonym: tris(2-hydroxyethyl)amine hydrochloride
id: CHEBI:132753
in_subset: 3 STAR

vanadyl sulfate pentahydrate
type: Class
subclass of: CHEBI_87020
definition: A vanadyl sulfate hydrate containing five water molecules.
imported from: chebi.owl
formula: H10O10SV
inchi: InChI=1S/H2O4S.5H2O.O.V/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);5*1H2;;/q;;;;;;;+2/p-2
inchikey: YGYBXHQARYQUAY-UHFFFAOYSA-L
mass: 253.081
monoisotopicmass: 252.943
smiles: O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]
database_cross_reference: CAS:12439-96-2
database_cross_reference: CAS:14708-82-8
database_cross_reference: PMID:15573152
database_cross_reference: PMID:1866388
database_cross_reference: PMID:1910635
database_cross_reference: PMID:1918793
database_cross_reference: Reaxys:14277170
has_exact_synonym: oxovanadium(2+) sulfate--water (1/5)
has_obo_namespace: chebi_ontology
has_related_synonym: Oxosulfatovanadium pentahydrate
has_related_synonym: VOSO4.5H2O
has_related_synonym: vanadic sulfate pentahydrate
has_related_synonym: vanadium oxide sulfate pentahydrate
has_related_synonym: vanadium oxysulfate pentahydrate
has_related_synonym: vanadium(IV) oxide sulfate pentahydrate
id: CHEBI:132758
in_subset: 3 STAR

zinc sulfate hexahydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_51336
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_35176
definition: A hydrate that is the hexahydrate form of zinc sulfate.
imported from: chebi.owl
formula: H12O10SZn
inchi: InChI=1S/H2O4S.6H2O.Zn/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);6*1H2;/q;;;;;;;+2/p-2
inchikey: QWCKCWSBAUZZLF-UHFFFAOYSA-L
mass: 269.551
monoisotopicmass: 267.944
smiles: [Zn+2].S(=O)([O-])([O-])=O.O.O.O.O.O.O
database_cross_reference: Reaxys:13409537
database_cross_reference: Wikipedia:Zinc_Sulfate
has_exact_synonym: zinc sulfate--water (1/6)
has_obo_namespace: chebi_ontology
has_related_synonym: ZnSO4.6H2O
id: CHEBI:132762
in_subset: 3 STAR

sodium oxalate
type: Class
subclass of: CHEBI_38700
subclass of: CHEBI_64148
subclass of: Restriction
  on property: has_part
  some values from: oxalate(2-)
subclass of: Restriction
  on property: has role
  some values from: CHEBI_63247
definition: An organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio.
imported from: chebi.owl
formula: C2Na2O4
inchi: InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2
inchikey: ZNCPFRVNHGOPAG-UHFFFAOYSA-L
mass: 133.999
monoisotopicmass: 133.959
smiles: C(C(=O)[O-])(=O)[O-].[Na+].[Na+]
database_cross_reference: CAS:62-76-0
database_cross_reference: PMID:26898643
database_cross_reference: PMID:26974482
database_cross_reference: PMID:27064297
database_cross_reference: PMID:27085940
database_cross_reference: Reaxys:3631622
database_cross_reference: Wikipedia:Sodium_oxalate
has_exact_synonym: disodium ethanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: Disodium oxalate
has_related_synonym: Ethanedioic acid, disodium salt
has_related_synonym: Natriumoxalat
has_related_synonym: Oxalic acid, disodium salt
id: CHEBI:132764
in_subset: 3 STAR

sodium metavanadate dihydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_75221
definition: A hydrate that is the dihydrate form of sodium metavanadate.
imported from: chebi.owl
formula: H4NaO5V
inchi: InChI=1S/Na.2H2O.3O.V/h;2*1H2;;;;/q+1;;;;;-1;
inchikey: LDLBBMMTGZHQJD-UHFFFAOYSA-N
mass: 157.960
monoisotopicmass: 157.940
smiles: [V](=O)(=O)[O-].[Na+].O.O
database_cross_reference: Reaxys:23869062
database_cross_reference: Wikipedia:Sodium_metavanadate
has_obo_namespace: chebi_ontology
has_related_synonym: NaVO3.2H2O
has_related_synonym: sodium oxido(dioxo)vanadium--water (1/2)
has_related_synonym: sodium vanadate dihydrate
id: CHEBI:132765
in_subset: 3 STAR

sodium nitrilotriacetate
type: Class
subclass of: CHEBI_38700
definition: An organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio.
imported from: chebi.owl
formula: C6H6NNa3O6
inchi: InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3
inchikey: DZCAZXAJPZCSCU-UHFFFAOYSA-K
mass: 257.085
monoisotopicmass: 256.989
smiles: C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
database_cross_reference: CAS:5064-31-3
database_cross_reference: PMID:18970852
database_cross_reference: PMID:26164753
database_cross_reference: PMID:2766028
database_cross_reference: PMID:3203320
database_cross_reference: PMID:3932279
database_cross_reference: PMID:3932280
database_cross_reference: PMID:3957175
database_cross_reference: PMID:4006078
database_cross_reference: PMID:547022
database_cross_reference: PMID:6541628
database_cross_reference: PMID:6582331
database_cross_reference: PMID:6890022
database_cross_reference: PMID:7257095
database_cross_reference: Reaxys:3774022
has_exact_synonym: trisodium 2,2',2''-nitrilotriacetate
has_obo_namespace: chebi_ontology
has_related_synonym: N,N-Bis(carboxymethyl)glycine, trisodium salt
has_related_synonym: NTA Trisodium salt
has_related_synonym: Nitrilotriacetic acid sodium salt
has_related_synonym: Trisodium N,N-bis(carboxymethyl)glycinate
has_related_synonym: Trisodium NTA
has_related_synonym: Trisodium aminotriacetate
has_related_synonym: Trisodium nitrilotriacetate
id: CHEBI:132766
in_subset: 3 STAR

ferric pyrophosphate
type: Class
subclass of: CHEBI_33892
subclass of: Restriction
  on property: has_part
  some values from: diphosphate(4-)
definition: An iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio.
imported from: chebi.owl
formula: Fe4O21P6
inchi: InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
inchikey: CADNYOZXMIKYPR-UHFFFAOYSA-B
mass: 745.211
monoisotopicmass: 745.476
smiles: O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
database_cross_reference: CAS:10058-44-3
database_cross_reference: PMID:26928401
database_cross_reference: PMID:27053382
database_cross_reference: PMID:27132828
database_cross_reference: PMID:27153768
database_cross_reference: PMID:27267429
database_cross_reference: Reaxys:11322214
database_cross_reference: Reaxys:28495693
has_exact_synonym: iron(3+) diphosphate (4/3)
has_obo_namespace: chebi_ontology
has_related_synonym: Iron pyrophosphate
has_related_synonym: Iron(3+) pyrophosphate
has_related_synonym: Iron(III) diphosphate
has_related_synonym: Iron(III) pyrophosphate
has_related_synonym: Tetrairon tris(pyrophosphate)
has_related_synonym: ferric diphosphate
has_related_synonym: iron(3+) diphosphate
has_related_synonym: tetrairon tris(diphosphate)
id: CHEBI:132767
in_subset: 3 STAR

sodium fluorate
type: Class
subclass of: fluorine molecular entity
subclass of: CHEBI_38702
definition: An inorganic sodium salt that has fluorate as the counter-ion.
imported from: chebi.owl
formula: FNaO3
inchi: InChI=1S/FO3.Na/c2-1(3)4;/q-1;+1
inchikey: KQXSEYBRDDKLOC-UHFFFAOYSA-N
mass: 89.986
monoisotopicmass: 89.973
smiles: F([O-])(=O)=O.[Na+]
has_exact_synonym: sodium fluorate
has_obo_namespace: chebi_ontology
has_related_synonym: NaFO3
id: CHEBI:132769
in_subset: 3 STAR

sulfapyridine
type: Class
subclass of: pyridines
subclass of: CHEBI_35358
subclass of: CHEBI_48975
subclass of: CHEBI_87228
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45373
definition: A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position.
imported from: chebi.owl
formula: C11H11N3O2S
inchi: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
inchikey: GECHUMIMRBOMGK-UHFFFAOYSA-N
mass: 249.28900
monoisotopicmass: 249.057
smiles: Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
database_cross_reference: Beilstein:222065
database_cross_reference: CAS:144-83-2
database_cross_reference: DrugBank:DB00891
database_cross_reference: Drug_Central:2524
database_cross_reference: Gmelin:219135
database_cross_reference: HMDB:HMDB0015028
database_cross_reference: KEGG:D02434
database_cross_reference: LINCS:LSM-5531
database_cross_reference: PMID:11431418
database_cross_reference: PMID:17964793
database_cross_reference: PMID:6136612
database_cross_reference: PMID:6993682
database_cross_reference: PMID:7021831
database_cross_reference: Patent:GB512145
database_cross_reference: Patent:US2275354
database_cross_reference: Reaxys:222065
database_cross_reference: Wikipedia:Sulfapyridine
has_exact_synonym: 4-amino-N-(pyridin-2-yl)benzenesulfonamide
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(p-Aminobenzenesulphonamido)pyridine
has_related_synonym: 2-Sulfanilamidopyridin
has_related_synonym: 2-Sulfanilamidopyridine
has_related_synonym: 2-Sulfanilylaminopyridine
has_related_synonym: 2-Sulfapyridine
has_related_synonym: 4-(2-Pyridinylsulfonyl)aniline
has_related_synonym: 4-Amino-N,2-pyridinylbenzenesulfonamide
has_related_synonym: 4-Amino-N-pyridin-2-yl-benzenesulfonamide
has_related_synonym: 4-[(2-Pyridylamino)sulfonyl]aniline
has_related_synonym: N(1)-2-Pyridylsulfanilamide
has_related_synonym: N(1)-Pyridylsulfanilamide
has_related_synonym: N-2-Pyridylsulfanilamide
has_related_synonym: Solfapiridina
has_related_synonym: Sulphapyridine
has_related_synonym: sulfapiridina
has_related_synonym: sulfapyridine
has_related_synonym: sulfapyridinum
id: CHEBI:132842
in_subset: 3 STAR

benazolin-potassium
type: Class
subclass of: potassium salt
definition: The potassium salt of benazolin. It is used as a post-emergence herbicide for the control of annual weeds in crops.
imported from: chebi.owl
formula: C9H5ClKNO3S
inchi: InChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1
inchikey: BVAQOPQXUNGRCM-UHFFFAOYSA-M
mass: 281.759
monoisotopicmass: 280.932
smiles: C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]
database_cross_reference: CAS:67338-65-2
database_cross_reference: Pesticides:derivatives/benazolin-potassium
has_exact_synonym: potassium (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
has_obo_namespace: chebi_ontology
has_related_synonym: benazolin potassium salt
has_related_synonym: potassium 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetate
has_related_synonym: potassium 4-chloro-2-oxo-3(2H)-benzothiazoleacetate
id: CHEBI:132892
in_subset: 3 STAR

10-methyltetradecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39417
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
definition: A branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat.
imported from: chebi.owl
formula: C15H30O2
inchi: InChI=1S/C15H30O2/c1-3-4-11-14(2)12-9-7-5-6-8-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
inchikey: FDPYUFACKYXEAP-UHFFFAOYSA-N
mass: 242.398
monoisotopicmass: 242.225
smiles: C(CCCCCC(CCCC)C)CCC(O)=O
database_cross_reference: Reaxys:1772688
has_exact_synonym: 10-methyltetradecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 10-methylmyristic acid
id: CHEBI:132910
in_subset: 3 STAR

pentacycloanammoxic acid
type: Class
subclass of: saturated fatty acid
subclass of: CHEBI_35294
subclass of: CHEBI_35744
subclass of: CHEBI_50860
subclass of: Restriction
  on property: has functional parent
  some values from: octanoic acid
definition: A carbocyclic fatty acid consisting of octanoic acid, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria.
imported from: chebi.owl
formula: C20H30O2
inchi: InChI=1S/C20H30O2/c21-15(22)7-5-3-1-2-4-6-11-10-14-16(11)20-18-13-9-8-12(13)17(18)19(14)20/h11-14,16-20H,1-10H2,(H,21,22)
inchikey: ZKKJRZDMLYQUNK-UHFFFAOYSA-N
mass: 302.452
monoisotopicmass: 302.225
smiles: C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCCC(O)=O
database_cross_reference: Chemspider:8147776
database_cross_reference: LIPID_MAPS_instance:LMFA01140004
database_cross_reference: Pubchem:9972184
has_exact_synonym: 8-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)octanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 8-[5]-ladderane-octanoic acid
id: CHEBI:132927
in_subset: 2 STAR

alpha-putrescinylthymine
type: Class
subclass of: N-substituted putrescine
subclass of: pyrimidine nucleobase
subclass of: CHEBI_38337
subclass of: CHEBI_50995
subclass of: CHEBI_50996
subclass of: Restriction
  on property: has functional parent
  some values from: thymine
definition: An N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14.
imported from: chebi.owl
formula: C9H16N4O2
inchi: InChI=1S/C9H16N4O2/c10-3-1-2-4-11-5-7-6-12-9(15)13-8(7)14/h6,11H,1-5,10H2,(H2,12,13,14,15)
inchikey: IBOLVNKLOOYDDG-UHFFFAOYSA-N
mass: 212.249
monoisotopicmass: 212.127
smiles: N1C=C(C(NC1=O)=O)CNCCCCN
database_cross_reference: CAS:40451-54-5
database_cross_reference: PMID:2987859
database_cross_reference: PMID:4586777
database_cross_reference: PMID:4683479
database_cross_reference: PMID:6445427
database_cross_reference: PMID:6620460
database_cross_reference: PMID:6621398
database_cross_reference: PMID:6664879
database_cross_reference: PMID:6816277
database_cross_reference: PMID:7260058
has_exact_synonym: 5-{[(4-aminobutyl)amino]methyl}pyrimidine-2,4(1H,3H)-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 5-(4-aminobutylaminomethyl)uracil
has_related_synonym: N-thyminylputrescine
has_related_synonym: Putthy
id: CHEBI:132931
in_subset: 3 STAR

aspartate
type: Class
subclass of: CHEBI_33558
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: aspartic acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aspartate anion
has_related_synonym: aspartic acid anion
id: CHEBI:132943
in_subset: 1 STAR

octadec-9-enoate
type: Class
subclass of: CHEBI_78049
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36021
definition: An octadecenoate in which the double bond is at C-9.
imported from: chebi.owl
formula: C18H33O2
inchi: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1
inchikey: ZQPPMHVWECSIRJ-UHFFFAOYSA-M
mass: 281.454
monoisotopicmass: 281.248
smiles: C(=CCCCCCCCC)CCCCCCCC(=O)[O-]
has_exact_synonym: octadec-9-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: 9-octadecenoate
has_related_synonym: C18:1, n-9(1-)
has_related_synonym: Delta(9)-octadecenoate
id: CHEBI:132944
in_subset: 3 STAR

tartrate
type: Class
subclass of: CHEBI_33798
subclass of: CHEBI_35693
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of any tartaric acid.
imported from: chebi.owl
has_alternative_id: CHEBI:35396
has_exact_synonym: tartrate
has_obo_namespace: chebi_ontology
has_related_synonym: tartaric acid anion
has_related_synonym: tartaric acid anions
has_related_synonym: tartrate anion
has_related_synonym: tartrate anions
has_related_synonym: tartrates
id: CHEBI:132950
in_subset: 3 STAR

maleate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: maleic acid
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of maleic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: maleate anion
has_related_synonym: maleate anions
has_related_synonym: maleates
has_related_synonym: maleic acid anion
has_related_synonym: maleic acid anions
id: CHEBI:132951
in_subset: 3 STAR

oxalate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: oxalic acid
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of oxalic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ethanedioic acid anion
has_related_synonym: ethanedioic acid anions
has_related_synonym: oxalate anion
has_related_synonym: oxalate anions
has_related_synonym: oxalates
has_related_synonym: oxalic acid anion
has_related_synonym: oxalic acid anions
id: CHEBI:132952
in_subset: 3 STAR

suberate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 9300
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of suberic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: octanedioic acid anion
has_related_synonym: octanedioic acid anions
has_related_synonym: suberate anion
has_related_synonym: suberate anions
has_related_synonym: suberates
has_related_synonym: suberic acid anion
has_related_synonym: suberic acid anions
id: CHEBI:132953
in_subset: 3 STAR

sebacate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_41865
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of sebacic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: decanedioic acid anion
has_related_synonym: decanedioic acid anions
has_related_synonym: sebacate anion
has_related_synonym: sebacate anions
has_related_synonym: sebacates
has_related_synonym: sebacic acid anion
has_related_synonym: sebacic acid anions
id: CHEBI:132954
in_subset: 3 STAR

azelaate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_48131
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of azelaic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: azelaate anion
has_related_synonym: azelaate anions
has_related_synonym: azelaates
has_related_synonym: azelaic acid anion
has_related_synonym: azelaic acid anions
has_related_synonym: nonanedioic acid anion
has_related_synonym: nonanedioic acid anions
id: CHEBI:132955
in_subset: 3 STAR

3-phosphoglycerate
type: Class
subclass of: organic anion
definition: An organic anion obtained by deprotonation of at least one of the acidic groups of 3-phosphoglyceric acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxy-3-(phosphonooxy)propanoic acid anion
has_related_synonym: 2-hydroxy-3-(phosphonooxy)propanoic acid anions
has_related_synonym: 3-phosphoglycerate anion
has_related_synonym: 3-phosphoglycerate anions
has_related_synonym: 3-phosphoglycerates
has_related_synonym: 3-phosphoglyceric acid anion
has_related_synonym: 3-phosphoglyceric acid anions
id: CHEBI:132960
in_subset: 3 STAR

hippurate
type: Class
subclass of: CHEBI_57670
definition: An N-acylglycinate obtained by deprotonation of the carboxy group of hippuric acid (N-benzoylglycine) and its derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-benzoylglycinate
has_related_synonym: N-benzoylglycinates
has_related_synonym: N-benzoylglycine anion
has_related_synonym: N-benzoylglycine anions
has_related_synonym: hippurates
id: CHEBI:132966
in_subset: 3 STAR

S-malonyl-4'-phosphopantetheine
type: Class
subclass of: S-acyl-4'-phosphopantetheine
subclass of: Restriction
  on property: has functional parent
  some values from: malonic acid
definition: An S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with one of the carboxy groups of malonic acid.
imported from: chebi.owl
formula: C14H25N2O10PS
inchikey: RNFWAFOKCVKQGB-LBPRGKRZSA-N
mass: 444.396
monoisotopicmass: 444.097
database_cross_reference: PMID:9305965
has_exact_synonym: 3-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: S-malonyl-D-phosphopantetheine 4'-phosphate
has_related_synonym: S-malonylphosphopantetheine
has_related_synonym: malonyl-4'-phosphopantetheine
has_related_synonym: malonylphosphopantetheine
id: CHEBI:132976
in_subset: 3 STAR

3-hydroxydecanoate
type: Class
subclass of: hydroxy saturated fatty acid anion
subclass of: CHEBI_59558
subclass of: CHEBI_84196
definition: A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C10H19O3
inchi: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1
inchikey: FYSSBMZUBSBFJL-UHFFFAOYSA-M
mass: 187.256
monoisotopicmass: 187.133
smiles: C(CC(CCCCCCC)O)(=O)[O-]
has_exact_synonym: 3-hydroxydecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-hydroxycaprate
has_related_synonym: 3-hydroxydecanoate anion
has_related_synonym: beta-hydroxycaprate
has_related_synonym: beta-hydroxydecanoate
id: CHEBI:132979
in_subset: 3 STAR

5-hydroxyhexanoate
type: Class
subclass of: hydroxy saturated fatty acid anion
subclass of: CHEBI_59558
subclass of: CHEBI_84497
definition: An (omega-1)-hydroxy fatty acid that is the conjugate base of 5-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C6H11O3
inchi: InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1
inchikey: YDCRNMJQROAWFT-UHFFFAOYSA-M
mass: 131.150
monoisotopicmass: 131.071
smiles: OC(CCCC(=O)[O-])C
has_exact_synonym: 5-hydroxyhexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 5-hydroxycaproate
id: CHEBI:132985
in_subset: 3 STAR

2,9-dideoxy-9-glutaramido-2,3-dehydo-N-acetylneuraminic acid
type: Class
subclass of: N-acetylneuraminic acids
subclass of: CHEBI_37622
definition: N-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group.
imported from: chebi.owl
formula: C16H24N2O10
inchi: InChI=1S/C16H24N2O10/c1-7(19)18-13-8(20)5-10(16(26)27)28-15(13)14(25)9(21)6-17-11(22)3-2-4-12(23)24/h5,8-9,13-15,20-21,25H,2-4,6H2,1H3,(H,17,22)(H,18,19)(H,23,24)(H,26,27)/t8-,9+,13+,14+,15+/m0/s1
inchikey: DLDXETGOWJUNDZ-NIQAVCIQSA-N
mass: 404.370
monoisotopicmass: 404.143
database_cross_reference: PMID:10399297
database_cross_reference: Reaxys:8365789
has_exact_synonym: 5-acetamido-2,6-anhydro-9-(4-carboxybutanamido)-3,5,9-trideoxy-D-glycero-D-galacto-non-2-enonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-acetamido-2,6-anhydro-9-glutaramido-3,5,9-trideoxy-D-glycero-D-galacto-non-2-enonic acid
id: CHEBI:132990
in_subset: 3 STAR

(2R,3R)-2-hydroxy-3-methylpentanoate
type: Class
subclass of: 2-hydroxy-3-methylpentanoate
subclass of: CHEBI_76177
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_89228
definition: A 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration.
imported from: chebi.owl
formula: C6H11O3
inchi: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1
inchikey: RILPIWOPNGRASR-RFZPGFLSSA-M
mass: 131.150
monoisotopicmass: 131.071
smiles: O[C@H]([C@@H](CC)C)C([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R)-2-hydroxy-3-methylvalerate
has_related_synonym: (2R,3R)-isoleucate
has_related_synonym: (R,R)-isoleucate
has_related_synonym: 2-hydroxy-3-methylpentanoate
has_related_synonym: 2-hydroxy-3-methylvalerate
id: CHEBI:133082
in_subset: 3 STAR

2-hydroxy-3-methylpentanoic acid
type: Class
subclass of: 2-hydroxy fatty acid
subclass of: short-chain fatty acid
subclass of: CHEBI_35819
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-hydroxy-3-methylpentanoate
definition: A branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2.
imported from: chebi.owl
formula: C6H12O3
inchi: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
inchikey: RILPIWOPNGRASR-UHFFFAOYSA-N
mass: 132.158
monoisotopicmass: 132.079
smiles: OC(C(CC)C)C(O)=O
database_cross_reference: CAS:488-15-3
database_cross_reference: Reaxys:1752530
has_exact_synonym: 2-hydroxy-3-methylpentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-3-methylvaleric acid
has_related_synonym: alpha-hydroxy-beta-methylpentanoic acid
has_related_synonym: alpha-hydroxy-beta-methylvaleric acid
has_related_synonym: isoleucic acid
id: CHEBI:133083
in_subset: 3 STAR

2-hydroxy-3-methylpentanoate
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_58955
subclass of: CHEBI_76176
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-hydroxy-3-methylpentanoic acid
definition: A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxy-3-methylpentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C6H11O3
inchi: InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1
inchikey: RILPIWOPNGRASR-UHFFFAOYSA-M
mass: 131.150
monoisotopicmass: 131.071
smiles: OC(C(CC)C)C([O-])=O
has_exact_synonym: 2-hydroxy-3-methylpentanoate
has_exact_synonym: 2-hydroxy-3-methylvalerate
has_exact_synonym: alpha-hydroxy-beta-methylpentanoate
has_exact_synonym: alpha-hydroxy-beta-methylvalerate
has_exact_synonym: isoleucate
has_obo_namespace: chebi_ontology
id: CHEBI:133085
in_subset: 3 STAR

octadecanedioic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: CHEBI_32926
definition: An alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups.
imported from: chebi.owl
formula: C18H34O4
inchi: InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
inchikey: BNJOQKFENDDGSC-UHFFFAOYSA-N
mass: 314.461
monoisotopicmass: 314.246
smiles: C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O
database_cross_reference: CAS:871-70-5
database_cross_reference: HMDB:HMDB0000782
database_cross_reference: LIPID_MAPS_instance:LMFA01170029
database_cross_reference: Reaxys:1796419
has_exact_synonym: octadecanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,16-Hexadecanedicarboxylic acid
has_related_synonym: 1,18-Octadecadioic acid
has_related_synonym: 1,18-octadecanedioic acid
has_related_synonym: Octadecane-1,18-dioic acid
id: CHEBI:133086
in_subset: 3 STAR

clofencet-potassium
type: Class
subclass of: potassium salt
definition: A potassium salt resulting from the reaction of equimolar amounts of clofencet and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union.
imported from: chebi.owl
formula: C13H10ClKN2O3
inchi: InChI=1S/C13H11ClN2O3.K/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1
inchikey: NUUZKOFSZIWYSC-UHFFFAOYSA-M
mass: 316.782
monoisotopicmass: 316.002
smiles: N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+]
database_cross_reference: CAS:82697-71-0
database_cross_reference: Pesticides:derivatives/clofencet-potassium
database_cross_reference: Reaxys:14558338
has_exact_synonym: potassium 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: clofencet potassium
has_related_synonym: clofencet potassium salt
has_related_synonym: potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate
has_related_synonym: potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate
has_related_synonym: potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate
has_related_synonym: potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate
has_related_synonym: potassium 2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate
id: CHEBI:133108
in_subset: 3 STAR

lugdunin
type: Class
subclass of: homodetic cyclic peptide
subclass of: indoles
subclass of: peptide antibiotic
subclass of: CHEBI_35622
subclass of: CHEBI_51026
definition: A thiazolidine-containing homodetic cyclic peptide that is isolated from human nasal bacteria. Exhibits bactericidal activity against many major pathogens including methicillin-resistant Staphylococcus aureus (MRSA).
imported from: chebi.owl
formula: C40H62N8O6S
inchi: InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40?/m1/s1
inchikey: QZNGYMKAHFFKCJ-ZBQZSICZSA-N
mass: 783.038
monoisotopicmass: 782.451
database_cross_reference: PMID:27466123
database_cross_reference: Wikipedia:Lugdunin
has_exact_synonym: (1R,4R,7S,10R,13S,16R,19S)-7-[(1H-indol-3-yl)methyl]-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptaazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
has_obo_namespace: chebi_ontology
id: CHEBI:133127
in_subset: 3 STAR

karetazan-potassium
type: Class
subclass of: potassium salt
definition: A potassium salt resulting from the reaction of equimolar amounts of karetazan and potassium hydroxide. It is used as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union.
imported from: chebi.owl
formula: C15H13ClKNO3
inchi: InChI=1S/C15H14ClNO3.K/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10;/h4-8H,3H2,1-2H3,(H,19,20);/q;+1/p-1
inchikey: IUUMSKQPWAMVQI-UHFFFAOYSA-M
mass: 329.820
monoisotopicmass: 329.022
smiles: N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]
database_cross_reference: CAS:81052-29-1
database_cross_reference: Pesticides:derivatives/karetazan-potassium
has_exact_synonym: potassium 2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: potassium 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylate
has_related_synonym: potassium 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinate
has_related_synonym: potassium 2-(p-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylate
has_related_synonym: potassium 2-(p-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinate
has_related_synonym: potassium 2-(p-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate
id: CHEBI:133129
in_subset: 3 STAR

17-methyloctadecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39417
subclass of: CHEBI_62499
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17.
imported from: chebi.owl
formula: C19H38O2
inchi: InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
inchikey: YETXGSGCWODRAA-UHFFFAOYSA-N
mass: 298.505
monoisotopicmass: 298.287
smiles: OC(CCCCCCCCCCCCCCCC(C)C)=O
database_cross_reference: CAS:2724-59-6
database_cross_reference: HMDB:HMDB0037397
database_cross_reference: LIPID_MAPS_instance:LMFA01020096
database_cross_reference: Reaxys:1786024
has_exact_synonym: 17-methyloctadecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 17-methyl-octadecanoic acid
has_related_synonym: 17-methylstearic acid
has_related_synonym: isononadecanoic acid
id: CHEBI:133136
in_subset: 3 STAR

N-(hexadecanoyl)hexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_64586
subclass of: CHEBI_82896
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: An N-acylhexadecasphingosine-1-phosphocholine in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl).
imported from: chebi.owl
formula: C37H75N2O6P
inchi: InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1
inchikey: RPTUKVYGSPDHGQ-PSALXKTOSA-N
mass: 674.976
monoisotopicmass: 674.536
database_cross_reference: LIPID_MAPS_instance:LMSP03010035
has_exact_synonym: (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-(hexadecanoyl)-C16-sphingosine-1-phosphocholine
has_related_synonym: N-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
has_related_synonym: N-(palmitoyl)-C16-sphingosine-1-phosphocholine
has_related_synonym: N-(palmitoyl)hexadecasphingosine-1-phosphocholine
has_related_synonym: SM(d16:1/16:0)
has_related_synonym: sphingomyelin (d16:1/16:0)
id: CHEBI:133171
in_subset: 3 STAR

2-hydroxydecanoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_76176
definition: A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C10H19O3
inchi: InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1
inchikey: GHPVDCPCKSNJDR-UHFFFAOYSA-M
mass: 187.256
monoisotopicmass: 187.133
smiles: C(CCCCCC)CC(C(=O)[O-])O
has_exact_synonym: 2-hydroxydecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxycaprate
has_related_synonym: alpha-hydroxycaprate
has_related_synonym: alpha-hydroxydecanoate
id: CHEBI:133174
in_subset: 3 STAR

2-oxindole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: monocarboxylic acid
subclass of: CHEBI_38459
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is tautomer of
  some values from: 2-hydroxy-(indol-3-yl)acetic acid
definition: A member of the class of oxindoles that is 2-oxindole carrying a carboxymethyl substituent at position 3.
imported from: chebi.owl
formula: C10H9NO3
inchi: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)
inchikey: ILGMGHZPXRDCCS-UHFFFAOYSA-N
mass: 191.184
monoisotopicmass: 191.058
smiles: C=1C=CC=C2NC(C(C12)CC(=O)O)=O
database_cross_reference: CAS:2971-31-5
database_cross_reference: Chemspider:2338343
database_cross_reference: PMID:11538238
database_cross_reference: PMID:11539687
database_cross_reference: PMID:11540902
database_cross_reference: PMID:12105962
database_cross_reference: PMID:14519969
database_cross_reference: PMID:16653136
database_cross_reference: PMID:16656146
database_cross_reference: PMID:16662791
database_cross_reference: PMID:24163311
database_cross_reference: PMID:24225786
database_cross_reference: PMID:24285754
database_cross_reference: PMID:27651492
database_cross_reference: PMID:4044604
database_cross_reference: PMID:7036993
database_cross_reference: Reaxys:167827
has_exact_synonym: (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-oxindol-3-yl-acetic acid
has_related_synonym: oxindole-3-acetic acid
id: CHEBI:133221
in_subset: 3 STAR

(R)-imazamox-ammonium
type: Class
subclass of: CHEBI_47704
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-imazamox-ammonium
imported from: chebi.owl
formula: C15H22N4O4
inchi: InChI=1S/C15H19N3O4.H3N/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4;/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21);1H3/t15-;/m1./s1
inchikey: GNZZHGJSMCDMBU-XFULWGLBSA-N
mass: 322.360
monoisotopicmass: 322.164
smiles: C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O.[NH4+]
has_exact_synonym: ammonium 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate
has_obo_namespace: chebi_ontology
has_related_synonym: ammonium 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate
id: CHEBI:133230
in_subset: 1 STAR

(S)-imazamox-ammonium
type: Class
subclass of: CHEBI_47704
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-imazamox-ammonium
imported from: chebi.owl
formula: C15H22N4O4
inchi: InChI=1S/C15H19N3O4.H3N/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4;/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21);1H3/t15-;/m0./s1
inchikey: GNZZHGJSMCDMBU-RSAXXLAASA-N
mass: 322.360
monoisotopicmass: 322.164
smiles: C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O.[NH4+]
has_exact_synonym: ammonium 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate
has_obo_namespace: chebi_ontology
has_related_synonym: ammonium 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate
id: CHEBI:133231
in_subset: 1 STAR

saturated dicarboxylic acid dianion(2-)
type: Class
subclass of: dicarboxylic acid dianion
definition: A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid that contains no carbon-carbon double bonds.
imported from: chebi.owl
formula: C2O4R
mass: 88.019
monoisotopicmass: 87.980
smiles: [O-]C(*C([O-])=O)=O
has_obo_namespace: chebi_ontology
has_related_synonym: a saturated dicarboxylic acid
id: CHEBI:133291
in_subset: 3 STAR

3-oxo fatty acid anion
type: Class
subclass of: CHEBI_35973
subclass of: CHEBI_59836
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3-oxo fatty acid
definition: An oxo fatty acid anion obtained by deprotonation of the carboxy group of any 3-oxo fatty acid.
imported from: chebi.owl
formula: C3H2O3R
mass: 86.046
monoisotopicmass: 86.000
smiles: *C(CC(=O)[O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 3-keto fatty acid anion
has_related_synonym: 3-keto fatty acid anions
has_related_synonym: a 3-oxo fatty acid
id: CHEBI:133292
in_subset: 3 STAR

oxo dicarboxylic acid dianion
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36145
definition: A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any oxo dicarboxylic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: oxo dicarboxylic acid
id: CHEBI:133294
in_subset: 3 STAR

barium sulfate
type: Class
subclass of: CHEBI_51336
subclass of: CHEBI_63320
definition: A metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite.
imported from: chebi.owl
formula: BaO4S
inchi: InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
inchikey: TZCXTZWJZNENPQ-UHFFFAOYSA-L
mass: 233.391
monoisotopicmass: 233.857
smiles: [O-]S([O-])(=O)=O.[Ba+2]
database_cross_reference: CAS:7727-43-7
database_cross_reference: KEGG:D02052
database_cross_reference: PMID:22831859
database_cross_reference: PMID:25710096
database_cross_reference: PMID:26903568
database_cross_reference: Reaxys:11343139
database_cross_reference: Wikipedia:Barium_sulfate
has_exact_synonym: barium sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: BaSO4
has_related_synonym: Baritop
has_related_synonym: Barosperse
has_related_synonym: Barotrast
has_related_synonym: E-Z-Paque
has_related_synonym: Enamel White
has_related_synonym: EneCat
has_related_synonym: EneMark
has_related_synonym: EntroBar
has_related_synonym: Esophotrast
has_related_synonym: Liquipake
has_related_synonym: Macropaque
has_related_synonym: Micropaque
has_related_synonym: Microtrast
has_related_synonym: Pigment White 22
has_related_synonym: Radiobaryt
has_related_synonym: Radiopaque
has_related_synonym: Readi-CAT
has_related_synonym: barite
has_related_synonym: blanc fixe
has_related_synonym: sulfuric acid, barium salt (1:1)
id: CHEBI:133326
in_subset: 3 STAR

nanofibrillar cellulose
type: Class
subclass of: (1->4)-beta-D-glucan
subclass of: CHEBI_36357
definition: A (1->4)-beta-D-glucan consisting of elementary cellulose fibrils or their bundles, whose diameter lies typically in the range of 20-40 nm, but may be as small as 3-10 nm. The fibrils can exceed 1 mum in length.
imported from: chebi.owl
database_cross_reference: PMID:21395236
database_cross_reference: PMID:22750440
database_cross_reference: PMID:22994958
database_cross_reference: PMID:24512093
database_cross_reference: PMID:25837659
database_cross_reference: PMID:26150482
database_cross_reference: Wikipedia:Nanocellulose
has_obo_namespace: chebi_ontology
has_related_synonym: NFC
has_related_synonym: cellulose nanofibers
has_related_synonym: cellulose nanofibres
has_related_synonym: microfibrillar cellulose
has_related_synonym: microfibrillated cellulose
has_related_synonym: nanocellulose
has_related_synonym: nanofibrillated cellulose
id: CHEBI:133349
in_subset: 3 STAR

N-carbamoylglycine
type: Class
subclass of: N-acylglycine
definition: An N-acylglycine obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine.
imported from: chebi.owl
formula: C3H6N2O3
inchi: InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
inchikey: KZVRXPPUJQRGFN-UHFFFAOYSA-N
mass: 118.091
monoisotopicmass: 118.038
smiles: O=C(N)NCC(=O)O
database_cross_reference: AGR:IND23312569
database_cross_reference: CAS:462-60-2
database_cross_reference: Chemspider:9626
database_cross_reference: MetaCyc:N-CARBAMOYLGLYCINE
database_cross_reference: PMID:10760258
database_cross_reference: PMID:1282214
database_cross_reference: PMID:12882309
database_cross_reference: PMID:3745168
database_cross_reference: PMID:6462666
database_cross_reference: PMID:6799889
database_cross_reference: PMID:8055933
database_cross_reference: PMID:8572888
database_cross_reference: Reaxys:1812022
has_obo_namespace: chebi_ontology
has_related_synonym: Carbamoylglycine
has_related_synonym: Glycoluric acid
has_related_synonym: Hydantoic acid
has_related_synonym: N-Carbamylglycine
id: CHEBI:133351
in_subset: 3 STAR

6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-D-myo-inositol
type: Class
subclass of: oligosaccharide phosphate
subclass of: myo-inositol
subclass of: glycoside
subclass of: CHEBI_63567
definition: An oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position.
imported from: chebi.owl
formula: C32H59N2O28P
inchi: InChI=1S/C32H59N2O28P/c33-1-2-54-63(51,52)55-6-10-14(39)17(42)25(50)31(59-10)62-28-21(46)12(37)7(3-35)56-32(28)53-5-9-13(38)16(41)24(49)30(58-9)60-26-8(4-36)57-29(11(34)15(26)40)61-27-22(47)19(44)18(43)20(45)23(27)48/h7-32,35-50H,1-6,33-34H2,(H,51,52)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+/m1/s1
inchikey: RUOSZMLKJRMVTP-ZXBFNAQLSA-N
mass: 950.783
monoisotopicmass: 950.299
has_exact_synonym: (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-D-myo-inositol
has_related_synonym: 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)-D-myo-inositol
has_related_synonym: EtNP-6Mana1-2Mana1-6Mana1-4GlcNa1-6myoinositol
has_related_synonym: EtNP-6Manalpha1-2Manalpha1-6Manalpha1-4GlcNalpha1-6myoinositol
has_related_synonym: [6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-D-myo-inositol
id: CHEBI:133453
in_subset: 3 STAR

1-alpha-linolenoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine (18:3/0:0)
definition: A PC(18:3/0:0) in which the 1-acyl group is specified as alpha-linolenoyl.
imported from: chebi.owl
formula: C26H48NO7P
inchi: InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1
inchikey: WKQNRCYKYCKESD-YVHLTTHBSA-N
mass: 517.637
monoisotopicmass: 517.317
smiles: [C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O
database_cross_reference: HMDB:HMDB0010388
database_cross_reference: LIPID_MAPS_instance:LMGP01050038
database_cross_reference: MetaCyc:CPD-8348
database_cross_reference: Reaxys:5666717
has_exact_synonym: (2R)-2-hydroxy-3-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-18:3-LysoPC
has_related_synonym: 1-18:3-lysoPC
has_related_synonym: 1-18:3-lysophosphatidylcholine
has_related_synonym: 1-[(9Z,12Z,15Z)-octadec-9,12,15-trienoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-alpha-Linolenoyl-glycero-3-phosphocholine
has_related_synonym: 1-linolenoyl-GPC
has_related_synonym: 1-linolenoyl-GPC (18:3)
has_related_synonym: 1-linolenoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(18:3)
has_related_synonym: GPC(18:3/0:0)
has_related_synonym: LPC(18:3)
has_related_synonym: LPC(18:3/0:0)
has_related_synonym: LPC(18:3n3/0:0)
has_related_synonym: LysoPC(18:3(9Z,12Z,15Z))
has_related_synonym: LysoPC(18:3)
has_related_synonym: LysoPC(18:3/0:0)
has_related_synonym: LysoPC(18:3n3/0:0)
has_related_synonym: Lysophosphatidylcholine(18:3)
has_related_synonym: Lysophosphatidylcholine(18:3/0:0)
has_related_synonym: Lysophosphatidylcholine(18:3n3/0:0)
has_related_synonym: PC(18:3(9Z,12Z,15Z)/0:0)
has_related_synonym: PC(18:3)
has_related_synonym: PC(18:3/0:0)
id: CHEBI:133456
in_subset: 3 STAR

3-hydroxyoctanoate
type: Class
subclass of: hydroxyoctanoate
subclass of: CHEBI_84196
definition: A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C8H15O3
inchi: InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
inchikey: NDPLAKGOSZHTPH-UHFFFAOYSA-M
mass: 159.203
monoisotopicmass: 159.102
smiles: CCCCCC(CC(=O)[O-])O
has_exact_synonym: 3-hydroxyoctanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-hydroxycaprylate
has_related_synonym: beta-hydroxycaprylate
has_related_synonym: beta-hydroxyoctanoate
id: CHEBI:133511
in_subset: 3 STAR

2-hydroxyoctanoate
type: Class
subclass of: hydroxyoctanoate
subclass of: CHEBI_76176
definition: A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
imported from: chebi.owl
formula: C8H15O3
inchi: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
inchikey: JKRDADVRIYVCCY-UHFFFAOYSA-M
mass: 159.203
monoisotopicmass: 159.102
smiles: OC(CCCCCC)C([O-])=O
has_exact_synonym: 2-hydroxyoctanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxycaprylate
has_related_synonym: alpha-hydroxycaprylate
has_related_synonym: alpha-hydroxyoctanoate
id: CHEBI:133514
in_subset: 3 STAR

2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: (9Z)-hexadecenoic acid
subclass of: CHEBI_91298
definition: A lysophosphatidylcholine(0:0/16:1) in which the 2-acyl group is specified as (9Z)-hexadecenoyl.
imported from: chebi.owl
formula: C24H48NO7P
inchi: InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1
inchikey: OEJYWQCXHNOOHC-ZXEGGCGDSA-N
mass: 493.615
monoisotopicmass: 493.317
smiles: OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC
has_exact_synonym: (2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-palmitoleoyl-GPC
has_related_synonym: 2-palmitoleoyl-GPC (16:1)
has_related_synonym: 2-palmitoleoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(0:0/16:1)
has_related_synonym: GPC(16:1)
has_related_synonym: LPC(0:0/16:1)
has_related_synonym: LPC(16:1)
has_related_synonym: PC(0:0/16:1)
has_related_synonym: PC(16:1)
id: CHEBI:133515
in_subset: 3 STAR

thiocyclam oxalate
type: Class
subclass of: CHEBI_64148
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_46904
definition: An oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union.
imported from: chebi.owl
formula: C7H13NO4S3
inchi: InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
inchikey: ICTQUFQQEYSGGJ-UHFFFAOYSA-N
mass: 271.381
monoisotopicmass: 271.001
smiles: S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O
database_cross_reference: CAS:31895-22-4
database_cross_reference: Pesticides:derivatives/thiocyclam%20oxalate
has_exact_synonym: N,N-dimethyl-1,2,3-trithian-5-aminium hydrogen oxalate
has_obo_namespace: chebi_ontology
has_related_synonym: 5-dimethylamino-1,2,3-trithiane hydrogen oxalate
has_related_synonym: Evisect
has_related_synonym: Evisekt
has_related_synonym: N,N-dimethyl-1,2,3-trithian-5-amine ethanedioate (1:1)
has_related_synonym: N,N-dimethyl-1,2,3-trithian-5-amine hydrogenoxalate
has_related_synonym: N,N-dimethyl-1,2,3-trithian-5-ylamine oxalate (1:1)
has_related_synonym: N,N-dimethyl-1,2,3-trithian-5-ylammonium hydrogen oxalate
has_related_synonym: oxalic acid--N,N-dimethyl-1,2,3-trithian-5-amine (1/1)
has_related_synonym: thiocyclam hydrogen oxalate
id: CHEBI:133553
in_subset: 3 STAR

1-pentadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_85853
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42504
definition: A phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively.
imported from: chebi.owl
formula: C41H78NO8P
inchikey: DGBYUHHIADYUMU-UESLNCBNSA-N
mass: 744.035
monoisotopicmass: 743.547
smiles: O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
database_cross_reference: HMDB:HMDB0007940
database_cross_reference: LIPID_MAPS_instance:LMGP01010543
has_exact_synonym: (2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-pentadecanoyl-2-linoleoyl-GPC
has_related_synonym: 1-pentadecanoyl-2-linoleoyl-GPC (15:0/18:2)
has_related_synonym: GPC(15:0/18:2)
has_related_synonym: PC(15:0/18:2(9Z,12Z))
has_related_synonym: PC(15:0/18:2)
has_related_synonym: PC(15:0/18:2n6)
has_related_synonym: PC(15:0/18:2w6)
has_related_synonym: PC(33:2)
has_related_synonym: Phosphatidylcholine(15:0/18:2)
has_related_synonym: Phosphatidylcholine(15:0/18:2n6)
has_related_synonym: Phosphatidylcholine(15:0/18:2w6)
has_related_synonym: Phosphatidylcholine(33:2)
id: CHEBI:133617
in_subset: 3 STAR

1-pentadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_86472
subclass of: Restriction
  on property: has functional parent
  some values from: oleic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42504
definition: A phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively.
imported from: chebi.owl
formula: C41H80NO8P
inchikey: ZEWLMKXMNQOCOQ-KUNNKMQBSA-N
mass: 746.051
monoisotopicmass: 745.562
smiles: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC
database_cross_reference: HMDB:HMDB0007939
database_cross_reference: LIPID_MAPS_instance:LMGP01011415
has_exact_synonym: (2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecanoyl-2-(9Z-octadecenoyl)-glycero-3-phosphocholine
has_related_synonym: 1-pentadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-pentadecanoyl-2-oleoyl-GPC
has_related_synonym: 1-pentadecanoyl-2-oleoyl-GPC (15:0/18:1)
has_related_synonym: GPC(15:0/18:1)
has_related_synonym: PC(15:0/18:1(9Z))
has_related_synonym: PC(15:0/18:1)
has_related_synonym: PC(15:0/18:1n9)
has_related_synonym: PC(15:0/18:1w9)
has_related_synonym: PC(33:1)
has_related_synonym: Phosphatidylcholine(15:0/18:1)
has_related_synonym: Phosphatidylcholine(15:0/18:1n9)
has_related_synonym: Phosphatidylcholine(15:0/18:1w9)
has_related_synonym: Phosphatidylcholine(33:1)
id: CHEBI:133623
in_subset: 3 STAR

1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: oleic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32365
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively.
imported from: chebi.owl
formula: C43H84NO8P
inchikey: SXNXGNVZTLZDHE-IYEJTHTFSA-N
mass: 774.104
monoisotopicmass: 773.593
smiles: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC
database_cross_reference: LIPID_MAPS_instance:LMGP01010711
has_exact_synonym: (2R)-3-(heptadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-heptadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-margaroyl-2-linoleoyl-GPC
has_related_synonym: 1-margaroyl-2-oleoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(17:0/18:1(9Z))
has_related_synonym: PC(17:0/18:1)
id: CHEBI:133624
in_subset: 3 STAR

sphingomyelin 35:1
type: Class
subclass of: CHEBI_64583
definition: A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 35 with 1 double bond.
imported from: chebi.owl
formula: C40H81N2O6P
mass: 282.231
monoisotopicmass: 282.098
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(35:1)
id: CHEBI:133629
in_subset: 3 STAR

1-palmitoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_64523
subclass of: CHEBI_77369
definition: A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group has 20 carbons and 3 double bonds.
imported from: chebi.owl
formula: C25H49NO8PR
mass: 522.633
monoisotopicmass: 522.320
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecanoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-hexadecanoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-dihomolinolenoyl-GPC
has_related_synonym: 1-palmitoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(16:0/20:3)
id: CHEBI:133631
in_subset: 3 STAR

1-stearoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_64446
definition: A phosphatidylcholine 38:3 in which the acyl groups at positions 1 and 2 are specified as stearoyl (octadecanoyl) and icosatrienoyl respectively.
imported from: chebi.owl
formula: C27H53NO8PR
mass: 550.686
monoisotopicmass: 550.351
has_obo_namespace: chebi_ontology
has_related_synonym: 1-octadecanoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-octadecanoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-stearoyl-2-dihomolinolenoyl-GPC
has_related_synonym: 1-stearoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(18:0/20:3)
id: CHEBI:133633
in_subset: 3 STAR

1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine P-38:6
subclass of: CHEBI_77286
definition: A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.
imported from: chebi.owl
formula: C46H80NO7P
inchikey: QICWUUGBNFIZAZ-KMPUTSBYSA-N
mass: 790.105
monoisotopicmass: 789.567
smiles: [C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
has_alternative_id: CHEBI:89987
database_cross_reference: HMDB:HMDB0011229
database_cross_reference: LIPID_MAPS_instance:LMGP01030015
database_cross_reference: PMID:24023812
has_exact_synonym: (2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-{[(1Z)-hexadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Enyl-palmitoyl)-2-docosahexaenoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPC
has_related_synonym: 1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPC (P-16:0/22:6)
has_related_synonym: 1-[(1Z)-hexadecenyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: GPC(P-16:0/22:6)
has_related_synonym: PC(16:0p/22:6)
has_related_synonym: PC(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
has_related_synonym: PC(P-16:0/22:6)
id: CHEBI:133636
in_subset: 3 STAR

1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine (22:4/0:0)
definition: A lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1.
imported from: chebi.owl
formula: C30H54NO7P
inchikey: ZOJBSSVHFSBHMP-JJJSWPRASA-N
mass: 571.727
monoisotopicmass: 571.364
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
has_alternative_id: CHEBI:88953
database_cross_reference: HMDB:HMDB0010401
database_cross_reference: LIPID_MAPS_instance:LMGP01050124
database_cross_reference: PMID:18953024
has_exact_synonym: (2R)-3-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphocholine
has_related_synonym: 1-Adrenoyl-glycero-3-phosphocholine
has_related_synonym: 1-adrenoyl-GPC
has_related_synonym: 1-adrenoyl-GPC (22:4)
has_related_synonym: 1-adrenoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(22:4)
has_related_synonym: GPC(22:4/0:0)
has_related_synonym: LPC(22:4(7Z,10Z,13Z,16Z)/0:0)
has_related_synonym: LPC(22:4)
has_related_synonym: LPC(22:4/0:0)
has_related_synonym: LPC(22:4n6/0:0)
has_related_synonym: LPC(22:4w6/0:0)
has_related_synonym: LyPC(22:4)
has_related_synonym: LyPC(22:4/0:0)
has_related_synonym: LyPC(22:4n6/0:0)
has_related_synonym: LyPC(22:4w6/0:0)
has_related_synonym: LysoPC(22:4)
has_related_synonym: LysoPC(22:4/0:0)
has_related_synonym: LysoPC(22:4n6/0:0)
has_related_synonym: LysoPC(22:4w6/0:0)
has_related_synonym: Lysophosphatidylcholine(22:4)
has_related_synonym: Lysophosphatidylcholine(22:4/0:0)
has_related_synonym: Lysophosphatidylcholine(22:4n6/0:0)
has_related_synonym: Lysophosphatidylcholine(22:4w6/0:0)
has_related_synonym: PC(22:4(7Z,10Z,13Z,16Z)/0:0)
id: CHEBI:133657
in_subset: 3 STAR

1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine P-18:0
definition: A 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alk-1-enyl group is specified as (1Z)-octadecenyl.
imported from: chebi.owl
formula: C26H54NO6P
inchikey: WBOMIOWRFSPZMC-AYICAFKVSA-N
mass: 507.685
monoisotopicmass: 507.369
smiles: [C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
database_cross_reference: HMDB:HMDB0013122
database_cross_reference: LIPID_MAPS_instance:LMGP01070009
has_exact_synonym: (2R)-2-hydroxy-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Enyl-stearoyl)-glycero-3-phosphocholine
has_related_synonym: 1-(1-enyl-stearoyl)-GPC
has_related_synonym: 1-(1-enyl-stearoyl)-GPC (P-18:0)
has_related_synonym: GPC(P-18:0)
has_related_synonym: GPC(P-18:0/0:0)
has_related_synonym: LysoPC(P-18:0)
has_related_synonym: PC(P-18:0/0:0)
id: CHEBI:133662
in_subset: 3 STAR

1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_77286
definition: A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.
imported from: chebi.owl
formula: C48H84NO7P
inchikey: TXHZYNSTTCIWMJ-RXSQUPBGSA-N
mass: 818.159
monoisotopicmass: 817.599
smiles: [C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
database_cross_reference: HMDB:HMDB0011229
database_cross_reference: LIPID_MAPS_instance:LMGP01030014
has_exact_synonym: (2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Enyl-palmitoyl)-2-docosahexaenoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPC
has_related_synonym: 1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPC (P-18:0/22:6)
has_related_synonym: 1-[(1Z)-octadecenyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine
has_related_synonym: GPC(P-18:0/22:6)
has_related_synonym: PC(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
has_related_synonym: PC(P-18:0/22:6)
has_related_synonym: phosphatidylcholine(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
has_related_synonym: phosphatidylcholine(P-18:0/22:6)
id: CHEBI:133664
in_subset: 3 STAR

1-(1Z-hexadecenyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_77286
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
definition: A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively.
imported from: chebi.owl
formula: C38H76NO7P
inchikey: SOUFUEMRDVBNJD-APMJBGCSSA-N
mass: 689.988
monoisotopicmass: 689.536
smiles: [C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCC)=O
database_cross_reference: HMDB:HMDB0011203
database_cross_reference: LIPID_MAPS_instance:LMGP01030021
has_exact_synonym: (2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Enyl-palmitoyl)-2-myristoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(1-enyl-palmitoyl)-2-myristoyl-GPC
has_related_synonym: 1-(1-enyl-palmitoyl)-2-myristoyl-GPC (P-16:0/14:0)
has_related_synonym: 1-(1Z-hexadecenyl)-2-myristoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(1Z-hexadecenyl)-2-tetradecanoyl-glycero-3-phosphocholine
has_related_synonym: GPC(P-16:0/14:0)
has_related_synonym: PC(P-16:0/14:0)
id: CHEBI:133669
in_subset: 3 STAR

1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_77286
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and hexadecanoyl respectively.
imported from: chebi.owl
formula: C40H80NO7P
inchikey: PEWXKAOBUSBJLD-MCBGMKGZSA-N
mass: 718.041
monoisotopicmass: 717.567
smiles: [C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O
has_alternative_id: CHEBI:90004
database_cross_reference: HMDB:HMDB11206
database_cross_reference: LIPID_MAPS_instance:LMGP01030025
database_cross_reference: PMID:24023812
database_cross_reference: Reaxys:9539225
has_exact_synonym: (2R)-2-(hexadecanoyloxy)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Enyl-palmitoyl)-2-palmitoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC
has_related_synonym: 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)
has_related_synonym: 1-(1Z-hexadecenyl)-2-palmitoyl-sn-glycero-3-phosphocholine
has_related_synonym: GPC(P-16:0/16:0)
has_related_synonym: PC(P-16:0/16:0)
id: CHEBI:133672
in_subset: 3 STAR

5-bromotryptophan
type: Class
subclass of: bromoamino acid
subclass of: tryptophan derivative
subclass of: CHEBI_52514
subclass of: CHEBI_83925
definition: A non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group.
imported from: chebi.owl
formula: C11H11BrN2O2
inchi: InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
inchikey: KZDNJQUJBMDHJW-UHFFFAOYSA-N
mass: 283.121
monoisotopicmass: 282.000
smiles: C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N
database_cross_reference: CAS:6548-09-0
database_cross_reference: Reaxys:5280904
has_exact_synonym: 5-bromotryptophan
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
id: CHEBI:133686
in_subset: 3 STAR

hydroxyoctanoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_59835
definition: A hydroxy fatty acid anion that is octanoate (caprylate) substituted by a hydroxy group at any position.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxycaprylate
has_related_synonym: hydroxycaprylates
has_related_synonym: hydroxyoctanoates
id: CHEBI:133719
in_subset: 3 STAR

1-[(9Z,12Z)-heptadecadienoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_58168
definition: A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z,12Z)-heptadecadienoyl.
imported from: chebi.owl
formula: C25H48NO7P
inchi: InChI=1S/C25H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h8-9,11-12,24,27H,5-7,10,13-23H2,1-4H3/b9-8-,12-11-/t24-/m1/s1
inchikey: GYPQKMKDLBCBMB-XTVBGRGASA-N
mass: 505.626
monoisotopicmass: 505.317
smiles: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
database_cross_reference: LIPID_MAPS_instance:LMGP01050127
has_exact_synonym: (2R)-3-{[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy}-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphocholine
has_related_synonym: LPC(17:2(9Z,12Z)/0:0)
has_related_synonym: LPC(17:2/0:0)
has_related_synonym: PC(17:2(9Z,12Z)/0:0)
has_related_synonym: PC(17:2/0:0)
has_related_synonym: lysophosphatidylcholine (17:2(9Z,12Z)/0:0)
has_related_synonym: lysophosphatidylcholine (17:2/0:0)
id: CHEBI:133731
in_subset: 3 STAR

1-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine (22:5/0:0)
subclass of: CHEBI_58168
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_53488
definition: A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl.
imported from: chebi.owl
formula: C30H52NO7P
inchikey: BIEOSECQPGGZMF-NAIWXXGBSA-N
mass: 569.711
monoisotopicmass: 569.348
smiles: O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
has_alternative_id: CHEBI:88949
database_cross_reference: HMDB:HMDB0010403
database_cross_reference: PMID:18953024
has_exact_synonym: (2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Docosapentaenoyl-glycero-3-phosphocholine
has_related_synonym: 1-docosapentaenoyl-GPC
has_related_synonym: 1-docosapentaenoyl-GPC (22:5n3)
has_related_synonym: GPC(22:5n3)
has_related_synonym: LPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
has_related_synonym: LPC(22:5)
has_related_synonym: LPC(22:5/0:0)
has_related_synonym: LPC(22:5n3/0:0)
has_related_synonym: LPC(22:5w3/0:0)
has_related_synonym: LyPC(22:5)
has_related_synonym: LyPC(22:5/0:0)
has_related_synonym: LyPC(22:5n3/0:0)
has_related_synonym: LyPC(22:5w3/0:0)
has_related_synonym: LysoPC(22:5)
has_related_synonym: LysoPC(22:5/0:0)
has_related_synonym: LysoPC(22:5n3/0:0)
has_related_synonym: LysoPC(22:5w3/0:0)
has_related_synonym: Lysophosphatidylcholine(22:5)
has_related_synonym: Lysophosphatidylcholine(22:5/0:0)
has_related_synonym: Lysophosphatidylcholine(22:5n3/0:0)
has_related_synonym: Lysophosphatidylcholine(22:5w3/0:0)
has_related_synonym: PC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
has_related_synonym: PC(22:5/0:0)
has_related_synonym: PC(22:5n3)
has_related_synonym: lysophosphatidylcholine(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
has_related_synonym: lysophosphatidylcholine(22:5/0:0)
id: CHEBI:133734
in_subset: 3 STAR

2-hydroxyhexanoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_76176
definition: A hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid.
imported from: chebi.owl
formula: C6H11O3
inchi: InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1
inchikey: NYHNVHGFPZAZGA-UHFFFAOYSA-M
mass: 131.150
monoisotopicmass: 131.071
smiles: OC(CCCC)C([O-])=O
has_exact_synonym: 2-hydroxyhexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxycaproate
has_related_synonym: 2-hydroxyhexanoic acid
has_related_synonym: alpha-hydroxycaproate
has_related_synonym: alpha-hydroxyhexanoate
id: CHEBI:133738
in_subset: 3 STAR

citrate anion
type: Class
subclass of: CHEBI_35753
subclass of: Restriction
  on property: is conjugate base of
  some values from: citric acid
definition: A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of citric acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: citrate
has_related_synonym: citrate anions
id: CHEBI:133748
in_subset: 3 STAR

pimelate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: pimelic acid
definition: A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of pimelic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: heptanedioic acid anion
has_related_synonym: heptanedioic acid anions
has_related_synonym: pimelates
has_related_synonym: pimelic acid anion
has_related_synonym: pimelic acid anions
id: CHEBI:133773
in_subset: 3 STAR

CHEBI_133800
type: Class
subclass of: beta-D-glucan
definition: A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
imported from: chebi.owl
formula: C78H132O66
inchi: InChI=1S/C78H132O66/c79-1-14-27(88)40(101)45(106)67(125-14)120-10-23-29(90)42(103)46(107)68(133-23)121-11-24-30(91)43(104)47(108)69(134-24)122-12-25-31(92)44(105)48(109)70(135-25)123-13-26-39(100)65(144-77-55(116)63(37(98)21(8-86)132-77)142-75-53(114)61(35(96)19(6-84)130-75)140-73-51(112)59(33(94)17(4-82)128-73)138-71-49(110)41(102)28(89)15(2-80)126-71)57(118)78(136-26)143-64-38(99)22(9-87)131-76(56(64)117)141-62-36(97)20(7-85)129-74(54(62)115)139-60-34(95)18(5-83)127-72(52(60)113)137-58-32(93)16(3-81)124-66(119)50(58)111/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1
inchikey: FNQIFMWCAUUZJB-FEPPCTOVSA-N
mass: 2125.846
monoisotopicmass: 2124.697
database_cross_reference: PMID:27624963
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-6Glcbeta1-6Glcbeta1-6Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta
has_related_synonym: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
id: CHEBI:133800
in_subset: 3 STAR
label: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc

beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
type: Class
subclass of: beta-D-glucan
definition: A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.
imported from: chebi.owl
formula: C66H112O56
inchi: InChI=1S/C66H112O56/c67-1-12-23(77)34(88)36(90)58(105-12)115-48-26(80)15(4-70)104-57(39(48)93)102-11-22-33(87)55(122-65-44(98)53(31(85)20(9-75)112-65)120-63-42(96)51(29(83)18(7-73)110-63)118-61-40(94)49(27(81)16(5-71)108-61)116-59-37(91)35(89)24(78)13(2-68)106-59)46(100)66(113-22)121-54-32(86)21(10-76)111-64(45(54)99)119-52-30(84)19(8-74)109-62(43(52)97)117-50-28(82)17(6-72)107-60(41(50)95)114-47-25(79)14(3-69)103-56(101)38(47)92/h12-101H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+/m1/s1
inchikey: ZDDZUBPGYNHTBE-APRIIGFRSA-N
mass: 1801.565
monoisotopicmass: 1800.592
database_cross_reference: PMID:27624963
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta
has_related_synonym: Glcbeta1-3Glcbeta1-6(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta
has_related_synonym: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp
has_related_synonym: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp
has_related_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_related_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
id: CHEBI:133801
in_subset: 3 STAR

CHEBI_133802
type: Class
subclass of: beta-D-glucan
definition: A branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.
imported from: chebi.owl
formula: C78H132O66
inchi: InChI=1S/C78H132O66/c79-1-14-27(91)40(104)42(106)68(123-14)135-57-31(95)18(5-83)127-72(46(57)110)139-60-34(98)21(8-86)126-71(49(60)113)137-56-30(94)17(4-82)122-67(45(56)109)120-13-26-39(103)65(144-77-52(116)63(37(101)24(11-89)132-77)142-75-50(114)61(35(99)22(9-87)130-75)140-73-47(111)58(32(96)19(6-84)128-73)136-69-43(107)41(105)28(92)15(2-80)124-69)54(118)78(133-26)143-64-38(102)25(12-90)131-76(53(64)117)141-62-36(100)23(10-88)129-74(51(62)115)138-59-33(97)20(7-85)125-70(48(59)112)134-55-29(93)16(3-81)121-66(119)44(55)108/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1
inchikey: MLAJUCULHLHZRL-NSRGWXKESA-N
mass: 2125.846
monoisotopicmass: 2124.697
database_cross_reference: PMID:27624963
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta
has_related_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
id: CHEBI:133802
in_subset: 3 STAR
label: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc

(1->3)-dodeca-beta-D-glucan
type: Class
subclass of: CHEBI_37671
subclass of: CHEBI_50699
definition: A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence.
imported from: chebi.owl
formula: C72H122O61
inchi: InChI=1S/C72H122O61/c73-1-13-25(85)37(97)38(98)62(112-13)124-51-27(87)15(3-75)114-64(40(51)100)126-53-29(89)17(5-77)116-66(42(53)102)128-55-31(91)19(7-79)118-68(44(55)104)130-57-33(93)21(9-81)120-70(46(57)106)132-59-35(95)23(11-83)122-72(48(59)108)133-60-36(96)24(12-84)121-71(49(60)109)131-58-34(94)22(10-82)119-69(47(58)107)129-56-32(92)20(8-80)117-67(45(56)105)127-54-30(90)18(6-78)115-65(43(54)103)125-52-28(88)16(4-76)113-63(41(52)101)123-50-26(86)14(2-74)111-61(110)39(50)99/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1
inchikey: UMAIBQXXWUFVTN-NEYMMMOXSA-N
mass: 1963.705
monoisotopicmass: 1962.644
database_cross_reference: PMID:27624963
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: (1->3)-dodeca-beta-D-glucopyranan
has_related_synonym: Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta
has_related_synonym: [3)-beta-D-Glc-(1->]12
has_related_synonym: [3)-beta-D-Glcp-(1->]12
has_related_synonym: [beta-D-Glc-(1->3)-]11beta-D-Glc
has_related_synonym: [beta-D-Glc-(1->3)]11-beta-D-Glc
has_related_synonym: [beta-D-Glcp-(1->3)-]11beta-D-Glcp
has_related_synonym: [beta-D-Glcp-(1->3)]11-beta-D-Glcp
has_related_synonym: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
has_related_synonym: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp
has_related_synonym: beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose
has_related_synonym: dodeca-beta(1->3)-D-glucan
has_related_synonym: dodeca-beta(1->3)-D-glucopyranan
has_related_synonym: dodeca-beta-(1->3)-D-glucan
has_related_synonym: dodeca-beta-(1->3)-D-glucopyranan
has_related_synonym: dodeca-beta-glucan
has_related_synonym: dodeca-beta-glucopyranan
id: CHEBI:133804
in_subset: 3 STAR

BMS-192548
type: Class
subclass of: tetracyclines
subclass of: CHEBI_33823
subclass of: CHEBI_33853
subclass of: CHEBI_35618
subclass of: CHEBI 3992
subclass of: CHEBI_51689
subclass of: CHEBI_51867
subclass of: Restriction
  on property: is tautomer of
  some values from: TAN-1612
definition: A member of the class of tetracyclines with formula C21H18O9, originally isolated from Aspergillus niger.
imported from: chebi.owl
formula: C21H18O9
inchi: InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-24,27-29H,6-7H2,1-2H3
inchikey: CIWXXQSJBGNZNJ-UHFFFAOYSA-N
mass: 414.363
monoisotopicmass: 414.095
database_cross_reference: PMID:21866960
database_cross_reference: PMID:25317739
database_cross_reference: PMID:25642215
database_cross_reference: PMID:7490206
database_cross_reference: PMID:7490207
database_cross_reference: Reaxys:7470148
has_exact_synonym: 2-acetyl-3,4a,10,12,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,11(4H,5H)-dione
has_obo_namespace: chebi_ontology
id: CHEBI:133806
in_subset: 3 STAR

TAN-1612
type: Class
subclass of: tetracyclines
subclass of: CHEBI_33823
subclass of: CHEBI_33853
subclass of: CHEBI_35618
subclass of: CHEBI 3992
subclass of: CHEBI_51689
subclass of: CHEBI_51867
subclass of: Restriction
  on property: is tautomer of
  some values from: BMS-192548
definition: A member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme.
imported from: chebi.owl
formula: C21H18O9
inchi: InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3
inchikey: CHBGBJNXHMNLOQ-UHFFFAOYSA-N
mass: 414.363
monoisotopicmass: 414.095
database_cross_reference: MetaCyc:CPD-17879
database_cross_reference: PMID:21866960
database_cross_reference: PMID:22590971
database_cross_reference: Reaxys:21932329
has_exact_synonym: 2-acetyl-3,4a,10,11,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,12(4H,5H)-dione
has_obo_namespace: chebi_ontology
has_related_synonym: TAN 1612
has_related_synonym: TAN1612
id: CHEBI:133807
in_subset: 3 STAR

azanigerone C
type: Class
subclass of: glycol
subclass of: benzopyran
subclass of: polyketide
subclass of: CHEBI_33308
subclass of: CHEBI_35681
subclass of: CHEBI 3992
subclass of: CHEBI_50941
subclass of: CHEBI_67265
definition: An azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione.
imported from: chebi.owl
formula: C21H28O7
inchi: InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3
inchikey: BQPLVAHGIZMMKM-UHFFFAOYSA-N
mass: 392.444
monoisotopicmass: 392.184
database_cross_reference: PMID:22921072
database_cross_reference: Reaxys:22929035
has_exact_synonym: 3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-7-yl 2,4-dimethylhexanoate
has_obo_namespace: chebi_ontology
id: CHEBI:133854
in_subset: 3 STAR

FK17-P2a
type: Class
subclass of: CHEBI_35681
subclass of: CHEBI_50196
subclass of: CHEBI_55380
definition: A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined).
imported from: chebi.owl
formula: C13H16O5
inchi: InChI=1S/C13H16O5/c1-7(15)3-10(16)4-9-5-12(17)8(2)13(18)11(9)6-14/h5-7,15,17-18H,3-4H2,1-2H3
inchikey: XLOIAYVHYLKCIY-UHFFFAOYSA-N
mass: 252.264
monoisotopicmass: 252.100
smiles: C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C=O
has_exact_synonym: 2,4-dihydroxy-6-(4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:133858
in_subset: 3 STAR

3'-(enolpyruvyl)uridine 5'-monophosphate
type: Class
subclass of: uridine 5'-phosphate
subclass of: CHEBI_39457
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: uridine
definition: A uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group.
imported from: chebi.owl
formula: C12H15N2O11P
inchi: InChI=1S/C12H15N2O11P/c1-5(11(17)18)24-9-6(4-23-26(20,21)22)25-10(8(9)16)14-3-2-7(15)13-12(14)19/h2-3,6,8-10,16H,1,4H2,(H,17,18)(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1
inchikey: GIBUSWXCNXAMCD-PEBGCTIMSA-N
mass: 394.229
monoisotopicmass: 394.041
database_cross_reference: PMID:16206325
has_exact_synonym: 3'-O-(1-carboxyethenyl)uridine 5'-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-(1-carboxyvinyl)uridine 5'-monophosphate
has_related_synonym: EP-UMP
has_related_synonym: enolpyruvyl uridine 5'-monophosphate
has_related_synonym: enolpyruvyl-UMP
id: CHEBI:133864
in_subset: 3 STAR

NAD
type: Class
subclass of: NAD(P)
definition: Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified. It is used in metabolic pathways like glycolysis and citric acid cycle.
imported from: chebi.owl
database_cross_reference: HMDB:HMDB0000902
database_cross_reference: Wikipedia:Nicotinamide_adenine_dinucleotide
has_exact_synonym: NAD
has_obo_namespace: chebi_ontology
has_related_synonym: nicotinamide-adenine dinucleotide
id: CHEBI:13389
in_subset: 3 STAR

NAD(P)(+)
type: Class
subclass of: NAD(P)
definition: A coenzyme that may be NAD(+) or NADP(+).
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:13390
in_subset: 3 STAR

decarbamoylsaxitoxin
type: Class
subclass of: pyrrolopurine
subclass of: primary alcohol
subclass of: alkaloid
subclass of: guanidines
subclass of: CHEBI_63734
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning.
imported from: chebi.owl
formula: C9H16N6O3
inchi: InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1
inchikey: VRRIYZJUSNMZMP-PJPYAQQDSA-N
mass: 256.262
monoisotopicmass: 256.128
database_cross_reference: AGR:IND44454658
database_cross_reference: AGR:IND601134073
database_cross_reference: CAS:58911-04-9
database_cross_reference: Chemspider:28574223
database_cross_reference: HMDB:HMDB0038319
database_cross_reference: PMID:12740803
database_cross_reference: PMID:12924931
database_cross_reference: PMID:15019474
database_cross_reference: PMID:15146927
database_cross_reference: PMID:16192070
database_cross_reference: PMID:16536478
database_cross_reference: PMID:16544882
database_cross_reference: PMID:17370612
database_cross_reference: PMID:17996918
database_cross_reference: PMID:18232710
database_cross_reference: PMID:20048055
database_cross_reference: PMID:20355743
database_cross_reference: PMID:20650063
database_cross_reference: PMID:21619049
database_cross_reference: PMID:22960450
database_cross_reference: PMID:24334673
database_cross_reference: PMID:24418175
database_cross_reference: PMID:25213823
database_cross_reference: PMID:26024657
database_cross_reference: Reaxys:1145725
has_exact_synonym: (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,8H-pyrrolo[1,2-c]purine-10,10-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-10,10-diol
has_related_synonym: Dcstx-saxitoxin
has_related_synonym: Decarbamylsaxitoxin
id: CHEBI:133919
in_subset: 3 STAR

NAD(P)H
type: Class
subclass of: NAD(P)
definition: A coenzyme that may be NADH or NADPH.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:13392
in_subset: 3 STAR

2,4-dihydroxy-3,5,6-trimethylbenzaldehyde
type: Class
subclass of: polyketide
subclass of: CHEBI_50196
definition: A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups.
imported from: chebi.owl
formula: C10H12O3
inchi: InChI=1S/C10H12O3/c1-5-6(2)9(12)7(3)10(13)8(5)4-11/h4,12-13H,1-3H3
inchikey: DFMWSPPHROULTM-UHFFFAOYSA-N
mass: 180.201
monoisotopicmass: 180.079
smiles: C=1(C(=C(C(=C(C1C)O)C)C)C([H])=O)O
database_cross_reference: PMID:23368695
database_cross_reference: Reaxys:3250954
has_exact_synonym: 2,4-dihydroxy-3,5,6-trimethylbenzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:133957
in_subset: 3 STAR

6-ethyl-2,4-dihydroxy-3,5-dimethylbenzaldehyde
type: Class
subclass of: polyketide
subclass of: CHEBI_50196
definition: A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens hydrogens at positions 3, 5, and 6 have been replaced by methyl, methyl, and ethyl groups, respectively.
imported from: chebi.owl
formula: C11H14O3
inchi: InChI=1S/C11H14O3/c1-4-8-6(2)10(13)7(3)11(14)9(8)5-12/h5,13-14H,4H2,1-3H3
inchikey: UVMVOFJDJJPWBT-UHFFFAOYSA-N
mass: 194.227
monoisotopicmass: 194.094
smiles: C=1(C(=C(C(=C(C1C)O)C)CC)C([H])=O)O
database_cross_reference: PMID:23368695
database_cross_reference: Reaxys:23385072
has_exact_synonym: 2-ethyl-4,6-dihydroxy-3,5-dimethylbenzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:133958
in_subset: 3 STAR

artemoin D
type: Class
subclass of: artemoin
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
imported from: chebi.owl
formula: C35H66O4
inchi: InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
inchikey: CAGLXILDKKCMCR-UHFFFAOYSA-N
mass: 550.897
monoisotopicmass: 550.496
database_cross_reference: HMDB:HMDB0033607
database_cross_reference: Reaxys:8301353
has_exact_synonym: 3-(13,14-dihydroxytriacontyl)-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(13,14-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone
has_related_synonym: artemoin-D
id: CHEBI:134011
in_subset: 1 STAR

artemoin C
type: Class
subclass of: artemoin
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16.
imported from: chebi.owl
formula: C35H66O4
inchi: InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
inchikey: MBDVKGSWKNHBQZ-UHFFFAOYSA-N
mass: 550.897
monoisotopicmass: 550.496
database_cross_reference: HMDB:HMDB0033606
database_cross_reference: Reaxys:8301083
has_exact_synonym: 3-(15,16-dihydroxytriacontyl)-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(15,16-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone
id: CHEBI:134012
in_subset: 3 STAR

artemoin B
type: Class
subclass of: artemoin
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18.
imported from: chebi.owl
formula: C35H66O4
inchi: InChI=1S/C35H66O4/c1-3-4-5-6-7-8-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
inchikey: NXSNZSWFXOMAOD-UHFFFAOYSA-N
mass: 550.897
monoisotopicmass: 550.496
database_cross_reference: HMDB:HMDB0033605
database_cross_reference: Reaxys:8301349
has_exact_synonym: 3-(17,18-dihydroxytriacontyl)-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(17,18-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone
has_related_synonym: 3-(17,18-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one
id: CHEBI:134013
in_subset: 3 STAR

artemoin A
type: Class
subclass of: artemoin
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20.
imported from: chebi.owl
formula: C35H66O4
inchi: InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
inchikey: KKUONIIRIFHWJC-UHFFFAOYSA-N
mass: 550.897
monoisotopicmass: 550.496
database_cross_reference: HMDB:HMDB0033604
database_cross_reference: Reaxys:8301116
has_exact_synonym: 3-(19,20-dihydroxytriacontyl)-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(19,20-Dihydroxytriacontyl)-5-methyl-2(5H)-furanone
has_related_synonym: 3-(19,20-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one
id: CHEBI:134014
in_subset: 3 STAR

cohibin C
type: Class
subclass of: cohibin
definition: A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol.
imported from: chebi.owl
formula: C37H68O4
inchi: InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
inchikey: HVFRQLAWDLEDRL-GJPJLVQDSA-N
mass: 576.935
monoisotopicmass: 576.512
database_cross_reference: CAS:293735-20-3
database_cross_reference: HMDB:HMDB0035397
database_cross_reference: KNApSAcK:C00047030
database_cross_reference: PMID:11000017
database_cross_reference: Reaxys:8748283
has_exact_synonym: (5S)-3-[(15RS,16RS,19Z)-15,16-dihydroxydotriacont-19-en-1-yl]-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 3-[(19Z)-15,16-dihydroxydotriacont-19-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one
id: CHEBI:134015
in_subset: 3 STAR

cohibin D
type: Class
subclass of: cohibin
definition: A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol.
imported from: chebi.owl
formula: C37H68O4
inchi: InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1
inchikey: GPRAXHFBRMJBIJ-GJPJLVQDSA-N
mass: 576.935
monoisotopicmass: 576.512
database_cross_reference: CAS:293735-22-5
database_cross_reference: KNApSAcK:C00047031
database_cross_reference: PMID:11000017
has_exact_synonym: (5S)-3-[(13RS,14RS,17Z)-13,14-dihydroxydotriacont-17-en-1-yl]-5-methylfuran-2(5H)-one
has_obo_namespace: chebi_ontology
id: CHEBI:134016
in_subset: 3 STAR

11a-hydroxytetracycline
type: Class
subclass of: tetracyclines
subclass of: Restriction
  on property: has functional parent
  some values from: tetracycline
definition: A member of the class of tetracyclines obtained by selective hydroxylation at position 11a of tetracycline.
imported from: chebi.owl
formula: C22H24N2O9
inchi: InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1
inchikey: FWVRSACGGAUWNP-BWOONYPSSA-N
mass: 460.435
monoisotopicmass: 460.148
database_cross_reference: MetaCyc:CPD-19252
database_cross_reference: PMID:23999299
has_exact_synonym: (4S,4aS,5aR,6S,11aS,12aR)-4-(dimethylamino)-3,6,10,11a,12a-pentahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracene-2-carboxamide
has_obo_namespace: chebi_ontology
id: CHEBI:134017
in_subset: 3 STAR

1,2-bis(octadec-9-enoyl)phosphatidic acid
type: Class
subclass of: phosphatidic acid 36:2
definition: A phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl.
imported from: chebi.owl
formula: C39H73O8P
inchi: InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)
inchikey: MHUWZNTUIIFHAS-UHFFFAOYSA-N
mass: 700.967
monoisotopicmass: 700.504
database_cross_reference: HMDB:HMDB0031129
has_exact_synonym: 3-(phosphonooxy)propane-1,2-diyl dioctadec-9-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: PA(18:1/18:1)
has_related_synonym: PA(36:2)
has_related_synonym: [2,3-bis(octadec-9-enoyloxy)propoxy]phosphonic acid
has_related_synonym: bis(octadec-9-enoyl)phosphatidic acid
has_related_synonym: phosphatidic acid (18:1/18:1)
has_related_synonym: phosphatidic acid (36:2)
id: CHEBI:134027
in_subset: 3 STAR

N-[(11Z)-octadecenoyl]sphinganine-1-phosphocholine
type: Class
subclass of: N-octadecenoylsphinganine-1-phosphocholine
definition: An N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-phosphocholine.
imported from: chebi.owl
formula: C41H83N2O6P
inchikey: HHAUPBIWIXBMEU-MMVRYLQTSA-N
mass: 731.083
monoisotopicmass: 730.599
database_cross_reference: HMDB:HMDB0012088
has_exact_synonym: (2S,3R)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]amino}octadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-[(11Z)-octadecenoyl]dihydrosphingosine-1-phosphocholine
has_related_synonym: SM(d18:0/18:1(11Z))
has_related_synonym: sphingomyelin (d18:0/18:1(11Z))
id: CHEBI:134073
in_subset: 3 STAR

N-oleoylsphinganine-1-phosphocholine
type: Class
subclass of: N-octadecenoylsphinganine-1-phosphocholine
subclass of: Restriction
  on property: has functional parent
  some values from: oleic acid
definition: An N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of oleic acid with the amino group of sphinganine-1-phosphocholine.
imported from: chebi.owl
formula: C41H83N2O6P
inchikey: XYLWKHKCYHMVMA-RVPJYPCXSA-N
mass: 731.083
monoisotopicmass: 730.599
database_cross_reference: HMDB:HMDB0012089
database_cross_reference: LIPID_MAPS_instance:LMSP03010031
has_exact_synonym: (2S,3R)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadecyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (2-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium
has_related_synonym: C18:1DH Sphingomyelin
has_related_synonym: N-(9Z-Octadecenoyl)-sphinganine-1-phosphocholine
has_related_synonym: N-[(9Z)-octadecenoyl]dihydrsphingosine-1-phosphocholine
has_related_synonym: N-[(9Z)-octadecenoyl]sphinganine-1-phosphocholine
has_related_synonym: SM(d18:0/18:1(9Z))
has_related_synonym: sphingomyelin (d18:0/18:1(9Z))
id: CHEBI:134074
in_subset: 3 STAR

1-pentadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42504
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as pentadecanoyl and octadecanoyl respectively.
imported from: chebi.owl
formula: C41H82NO8P
inchikey: SKPMPGXBXHJZPS-LDLOPFEMSA-N
mass: 748.067
monoisotopicmass: 747.578
database_cross_reference: HMDB:HMDB0007937
has_exact_synonym: (2R)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Pentadecanoyl-2-stearoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(15:0/18:0)
has_related_synonym: PC(33:0)
has_related_synonym: Phosphatidylcholine(15:0/18:0)
has_related_synonym: Phosphatidylcholine(33:0)
has_related_synonym: gpcho(15:0/18:0)
has_related_synonym: gpcho(33:0)
id: CHEBI:134075
in_subset: 3 STAR

1-octadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 33:0
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42504
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively.
imported from: chebi.owl
formula: C41H82NO8P
inchikey: FHENRYRLCPXONH-LDLOPFEMSA-N
mass: 748.067
monoisotopicmass: 747.578
has_alternative_id: CHEBI:137067
database_cross_reference: HMDB:HMDB0008033
has_exact_synonym: (2R)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/15:0)
has_related_synonym: phosphatidylcholine (18:0/15:0)
id: CHEBI:134076
in_subset: 3 STAR

(R)-NADHX
type: Class
subclass of: tetrahydronicotinamide adenine dinucleotide
subclass of: CHEBI_73080
subclass of: Restriction
  on property: has functional parent
  some values from: NADH
definition: A tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration.
imported from: chebi.owl
formula: C21H31N7O15P2
inchikey: IDBZKGQRLBFUFQ-MTKBYBFRSA-N
mass: 683.457
monoisotopicmass: 683.135
database_cross_reference: KEGG:C20482
database_cross_reference: MetaCyc:CPD0-2472
database_cross_reference: PMID:21994945
database_cross_reference: PMID:24706747
database_cross_reference: Reaxys:25808108
has_exact_synonym: adenosine 5'-(3-{5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: (6R)-6-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
has_related_synonym: (6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
has_related_synonym: (R)-NADH-hydrate
id: CHEBI:134125
in_subset: 3 STAR

volatile organic compound
type: Class
subclass of: CHEBI_72695
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Volatile_organic_compound
has_obo_namespace: chebi_ontology
has_related_synonym: VOC
has_related_synonym: VOCs
has_related_synonym: volatile organic compounds
id: CHEBI:134179
in_subset: 3 STAR

20-oxo-5-O-beta-mycaminosyltylactone
type: Class
subclass of: aldehyde
subclass of: macrolide antibiotic
subclass of: CHEBI_50996
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5.
imported from: chebi.owl
formula: C31H51NO9
inchi: InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
inchikey: FERSDKADYZRIAA-CQGKBTLCSA-N
mass: 581.739
monoisotopicmass: 581.356
database_cross_reference: CAS:50507-46-5
database_cross_reference: KEGG:C20760
database_cross_reference: MetaCyc:CPD-15945
database_cross_reference: PMID:2817858
database_cross_reference: Patent:US4334019
database_cross_reference: Reaxys:6457636
has_exact_synonym: (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: 23-Deoxy-5-O-beta-mycaminosyltylonolide
has_related_synonym: 23-Deoxy-5-O-mycaminosyltylonolide
has_related_synonym: Deepoxycirramycin A1
id: CHEBI:134191
in_subset: 3 STAR

L-xylo-3-hexulose
type: Class
subclass of: ketohexose
definition: A ketohexose that is 1,2,4,5,6-pentahydroxyhexan-3-one having L-xylo-configuration.
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1
inchikey: DWJZKGYQNOQQEZ-VPENINKCSA-N
mass: 180.156
monoisotopicmass: 180.063
smiles: C([C@H](C([C@@H]([C@H](CO)O)O)=O)O)O
database_cross_reference: MetaCyc:CPD-13036
database_cross_reference: PMID:15128296
database_cross_reference: PMID:22155165
database_cross_reference: PMID:22654107
database_cross_reference: Reaxys:2207317
has_exact_synonym: L-xylo-3-hexulose
has_exact_synonym: L-xylo-hex-3-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-one
id: CHEBI:134214
in_subset: 3 STAR

1-tetradecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_66855
subclass of: Restriction
  on property: has functional parent
  some values from: arachidic acid
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
imported from: chebi.owl
formula: C42H84NO8P
inchikey: VELOKQJUJJVGMB-RRHRGVEJSA-N
mass: 762.094
monoisotopicmass: 761.593
database_cross_reference: HMDB:HMDB0007878
database_cross_reference: PMID:23613812
database_cross_reference: PMID:27220988
has_exact_synonym: (2R)-2-(icosanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-myristoyl-2-arachidoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-tetradecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(14:0/20:0)
has_related_synonym: PC(34:0)
has_related_synonym: phosphatidylcholine (14:0/20:0)
has_related_synonym: phosphatidylcholine (34:0)
id: CHEBI:134218
in_subset: 1 STAR

1-icosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_66855
subclass of: Restriction
  on property: has functional parent
  some values from: arachidic acid
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
definition: A phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as icosanoyl (arachidyl) and tetradecanoyl (myristoyl) respectively.
imported from: chebi.owl
formula: C42H84NO8P
inchikey: GNUQJONGMHMBKN-RRHRGVEJSA-N
mass: 762.094
monoisotopicmass: 761.593
database_cross_reference: HMDB:HMDB0008262
has_exact_synonym: (2R)-3-(icosanoyloxy)-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (2-{[(2R)-3-(icosanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
has_related_synonym: 1-arachidoyl-2-myristoyl-sn-glycero-3-phosphocholin
has_related_synonym: 1-eicosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(20:0/14:0)
has_related_synonym: PC(34:0)
has_related_synonym: phosphatidylcholine (20:0/14:0)
has_related_synonym: phosphatidylcholine (34:0)
id: CHEBI:134231
in_subset: 3 STAR

artemoin
type: Class
subclass of: glycol
subclass of: CHEBI_37581
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A family of gamma-lactones that are isolated from the seeds of Annona atemoya.
imported from: chebi.owl
formula: C35H66O4
has_obo_namespace: chebi_ontology
has_related_synonym: artemoins
id: CHEBI:134234
in_subset: 3 STAR

cohibin
type: Class
subclass of: glycol
subclass of: CHEBI_37581
subclass of: CHEBI_78840
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A family of gamma-lactones that are isolated from the seeds of Annona muricata and Annona nutans.
imported from: chebi.owl
formula: C37H68O4
database_cross_reference: PMID:11000017
has_obo_namespace: chebi_ontology
id: CHEBI:134235
in_subset: 3 STAR

phosphatidic acid 36:2
type: Class
subclass of: phosphatidic acid
definition: A phosphatidic acid in which the two acyl groups contain a total of 36 carbons and 2 double bonds.
imported from: chebi.owl
formula: C39H73O8P
mass: 226.078
monoisotopicmass: 225.988
smiles: O(C(*)=O)C(COC(=O)*)COP(=O)(O)O
has_obo_namespace: chebi_ontology
has_related_synonym: PA(36:2)
id: CHEBI:134237
in_subset: 3 STAR

phosphatidylcholine 37:6
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two phosphatidyl acyl groups contain a total of 37 carbons and 6 double bonds.
imported from: chebi.owl
formula: C45H78NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(37:6)
id: CHEBI:134242
in_subset: 3 STAR

2-O-alanyl-4-O-substituted-D-ribitol teichoic acid
type: Class
subclass of: teichoic acid
definition: A teichoic acid consisting of 2-O-L-alanyl-4-O-substituted-D-ribitol units connected via 1->5 phosphodiester linkages.
imported from: chebi.owl
formula: (C8H15NO8PR)n.C16H32N2O17P2R2
mass: 0.0
monoisotopicmass: 0.0
database_cross_reference: PMID:25108762
has_obo_namespace: chebi_ontology
has_related_synonym: 2-O-Ala-4-O-R-D-ribitol teichoic acid
has_related_synonym: D-ribitol teichoic acid
has_related_synonym: ribitol-teichoic acid
id: CHEBI:134250
in_subset: 3 STAR

guaiacols
type: Class
subclass of: monomethoxybenzene
subclass of: CHEBI_33853
definition: Any phenol carrying an additional methoxy substituent at the ortho-position.
imported from: chebi.owl
formula: C7H4O2R4
mass: 120.106
monoisotopicmass: 120.021
smiles: C1(=C(C(=C(C(=C1*)*)*)OC)O)*
has_alternative_id: CHEBI:13645
database_cross_reference: MetaCyc:Guaiacols
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxy-2-methoxybenzenes
has_related_synonym: 2-methoxyphenol
has_related_synonym: 2-methoxyphenol derivative
has_related_synonym: 2-methoxyphenol derivatives
has_related_synonym: 2-methoxyphenols
has_related_synonym: a guaiacol
has_related_synonym: catechol monomethyl ether
has_related_synonym: catechol monomethyl ethers
has_related_synonym: o-methoxyphenol
has_related_synonym: o-methoxyphenols
has_related_synonym: ortho-methoxyphenol
has_related_synonym: ortho-methoxyphenols
id: CHEBI:134251
in_subset: 3 STAR

phosphatidylcholine 35:1
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 35 carbons in total with 1 double bond.
imported from: chebi.owl
formula: C43H84NO8P
mass: 773.593
monoisotopicmass: 774.104
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC 35:1
has_related_synonym: PC(35:1)
id: CHEBI:134273
in_subset: 3 STAR

keto-L-tagatose
type: Class
subclass of: CHEBI_37462
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_47693
definition: The straight-chain keto form of L-tagatose.
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1
inchikey: BJHIKXHVCXFQLS-LFRDXLMFSA-N
mass: 180.156
monoisotopicmass: 180.063
smiles: [C@H](O)(C(CO)=O)[C@@H]([C@H](CO)O)O
database_cross_reference: AGR:IND44317231
database_cross_reference: AGR:IND44507646
database_cross_reference: CAS:17598-82-2
database_cross_reference: MetaCyc:CPD-15825
database_cross_reference: PDBeChem:LTG
database_cross_reference: PMID:16233647
database_cross_reference: PMID:18984017
database_cross_reference: PMID:19111643
database_cross_reference: PMID:19856146
database_cross_reference: PMID:20410293
database_cross_reference: PMID:21392547
database_cross_reference: PMID:21482110
database_cross_reference: PMID:24367410
database_cross_reference: PMID:25615556
database_cross_reference: PMID:25655925
database_cross_reference: PMID:25899632
database_cross_reference: PMID:26227774
database_cross_reference: PMID:27998065
database_cross_reference: Reaxys:1724558
has_exact_synonym: L-tagatose
has_exact_synonym: keto-L-tagatose
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
has_related_synonym: L-lyxo-2-hexulose
id: CHEBI:134275
in_subset: 3 STAR

phosphatidylcholine 15:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 15 carbons and no double bonds.
imported from: chebi.owl
formula: C23H46NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 15:0
has_related_synonym: PC(15:0)
has_related_synonym: phosphatidylcholine(15:0)
id: CHEBI:134277
in_subset: 3 STAR

phosphatidylcholine O-13:0
type: Class
subclass of: CHEBI_68489
definition: An alkyl,acyl-sn-glycero-3-phosphocholine in which the alkyl or acyl groups at positions 1 and 2 contain a total of 13 carbons and no double bonds.
imported from: chebi.owl
formula: C21H44NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(O-13:0)
has_related_synonym: PC O-13:0
has_related_synonym: PC(O-13:0)
has_related_synonym: phosphatidylcholine(O-13:0)
id: CHEBI:134280
in_subset: 3 STAR

phosphatidylcholine 10:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 10 carbons and no double bonds.
imported from: chebi.owl
formula: C18H36NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 10:0
has_related_synonym: PC(10:0)
has_related_synonym: phosphatidylcholine(10:0)
id: CHEBI:134297
in_subset: 3 STAR

phosphatidylcholine 12:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 12 carbons and no double bonds.
imported from: chebi.owl
formula: C20H40NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 12:0
has_related_synonym: PC(12:0)
has_related_synonym: phosphatidylcholine(12:0)
id: CHEBI:134298
in_subset: 3 STAR

phosphatidylcholine 13:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 13 carbons and no double bonds.
imported from: chebi.owl
formula: C21H42NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 13:0
has_related_synonym: PC(13:0)
has_related_synonym: phosphatidylcholine(13:0)
id: CHEBI:134299
in_subset: 3 STAR

phosphatidylcholine 15:1
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 15 carbons and 1 double bond.
imported from: chebi.owl
formula: C23H44NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 15:1
has_related_synonym: PC(15:1)
has_related_synonym: phosphatidylcholine(15:1)
id: CHEBI:134300
in_subset: 3 STAR

phosphatidylcholine 18:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 18 carbons and no double bonds.
imported from: chebi.owl
formula: C26H52NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 18:0
has_related_synonym: PC(18:0)
has_related_synonym: phosphatidylcholine(18:0)
id: CHEBI:134303
in_subset: 3 STAR

phosphatidylcholine 18:2
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 18 carbons and 2 double bonds.
imported from: chebi.owl
formula: C26H48NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 18:2
has_related_synonym: PC(18:2)
has_related_synonym: phosphatidylcholine(18:2)
id: CHEBI:134304
in_subset: 3 STAR

phosphatidylcholine 18:3
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 18 carbons and 3 double bonds.
imported from: chebi.owl
formula: C26H46NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 18:3
has_related_synonym: PC(18:3)
has_related_synonym: phosphatidylcholine(18:3)
id: CHEBI:134305
in_subset: 3 STAR

D-altritol
type: Class
subclass of: hexitol
definition: A hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
inchikey: FBPFZTCFMRRESA-KAZBKCHUSA-N
mass: 182.172
monoisotopicmass: 182.079
smiles: OC[C@H]([C@H](O)[C@@H]([C@@H](CO)O)O)O
database_cross_reference: CAS:5552-13-6
database_cross_reference: Chemspider:133318
database_cross_reference: MetaCyc:CPD-12811
database_cross_reference: PMID:11557070
database_cross_reference: PMID:11672287
database_cross_reference: Reaxys:1721901
has_exact_synonym: (2R,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol
has_exact_synonym: D-altritol
has_obo_namespace: chebi_ontology
has_related_synonym: Altritol
has_related_synonym: D-talitol
has_related_synonym: Talitol
id: CHEBI:134311
in_subset: 3 STAR

allylic alcohol
type: Class
subclass of: alcohol
subclass of: CHEBI_78840
definition: An alcohol where the hydroxy group is attached to a saturated carbon atom adjacent to a double bond (R groups may be H, organyl, etc.).
imported from: chebi.owl
formula: C3HOR5
mass: 53.040
monoisotopicmass: 53.003
smiles: C(C(=C(*)*)*)(O)(*)*
has_obo_namespace: chebi_ontology
has_related_synonym: allylic alcohols
id: CHEBI:134361
in_subset: 3 STAR

homoallylic alcohol
type: Class
subclass of: aliphatic alcohol
subclass of: CHEBI_78840
definition: An aliphatic alcohol where the hydroxy carbon is beta to a double bond.
imported from: chebi.owl
formula: C4HOR7
mass: 65.050
monoisotopicmass: 65.003
smiles: C(=C(*)*)(C(C(O)(*)*)(*)*)*
has_obo_namespace: chebi_ontology
has_related_synonym: homoallylic alcohols
id: CHEBI:134362
in_subset: 3 STAR

tertiary amine oxide
type: Class
subclass of: CHEBI_35580
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_50996
definition: An N-oxide where there are three organic groups bonded to the nitrogen atom.
imported from: chebi.owl
formula: NOR3
mass: 30.006
monoisotopicmass: 29.998
smiles: *[N+](*)([O-])*
database_cross_reference: Patent:EP0545208
database_cross_reference: Patent:EP0757983
database_cross_reference: Patent:EP0866058
database_cross_reference: Patent:EP1068179
database_cross_reference: Patent:US4206204
database_cross_reference: Patent:WO9950236
has_obo_namespace: chebi_ontology
has_related_synonym: tertiary amine oxides
id: CHEBI:134363
in_subset: 3 STAR

2-bromocarboxylic acid
type: Class
subclass of: CHEBI_33575
subclass of: CHEBI_37141
definition: Any carboxylic acid in which the carbon bearing the carboxy group is substituted by a bromine.
imported from: chebi.owl
formula: C2H2BrO2R
mass: 137.940
monoisotopicmass: 136.924
smiles: OC(C(Br)*)=O
has_obo_namespace: chebi_ontology
has_related_synonym: 2-bromocarboxylic acids
has_related_synonym: alpha-bromocarboxylic acid
has_related_synonym: alpha-bromocarboxylic acids
id: CHEBI:134367
in_subset: 3 STAR

5a,11a-dehydrooxytetracycline
type: Class
subclass of: tetracyclines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus.
imported from: chebi.owl
formula: C22H22N2O9
inchi: InChI=1S/C22H22N2O9/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/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1
inchikey: ROBBXUWFDJWPEM-VIWJHOEESA-N
mass: 458.419
monoisotopicmass: 458.133
has_alternative_id: CHEBI:81647
database_cross_reference: KEGG:C18296
database_cross_reference: MetaCyc:CPD-19268
database_cross_reference: PMID:16959966
database_cross_reference: PMID:19908837
has_exact_synonym: (4S,4aR,5R,6R,12aS)-4-(dimethylamino)-3,5,6,10,12a-pentahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide
has_obo_namespace: chebi_ontology
id: CHEBI:134368
in_subset: 3 STAR

primary allylic alcohol
type: Class
subclass of: allylic alcohol
subclass of: primary alcohol
definition: An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two hydrogens.
imported from: chebi.owl
formula: C3H3OR3
mass: 55.055
monoisotopicmass: 55.018
smiles: C(C(=C(*)*)*)(O)([H])[H]
has_obo_namespace: chebi_ontology
has_related_synonym: primary allylic alcohols
id: CHEBI:134394
in_subset: 3 STAR

secondary allylic alcohol
type: Class
subclass of: allylic alcohol
subclass of: CHEBI_35681
definition: An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to one other carbon and one hydrogen.
imported from: chebi.owl
formula: C3H2OR4
mass: 54.047
monoisotopicmass: 54.011
smiles: C(C(=C(*)*)*)(O)([H])*
has_obo_namespace: chebi_ontology
has_related_synonym: secondary allylic alcohols
id: CHEBI:134396
in_subset: 3 STAR

D-proline betaine
type: Class
subclass of: amino-acid betaine
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_35280
definition: An amino acid betaine that is D-proline zwitterion in which both of the hydrogens attached to the nitrogen are replaced by methyl groups.
imported from: chebi.owl
formula: C7H13NO2
inchi: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1
inchikey: CMUNUTVVOOHQPW-ZCFIWIBFSA-N
mass: 143.184
monoisotopicmass: 143.095
smiles: C(=O)([O-])[C@@H]1[N+](CCC1)(C)C
database_cross_reference: MetaCyc:CPD-17175
has_exact_synonym: (2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
has_exact_synonym: D-proline betaine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-carboxylato-1,1-dimethylpyrrolidinium
has_related_synonym: N,N-dimethyl-D-proline
id: CHEBI:134398
in_subset: 3 STAR

N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys
type: Class
subclass of: lipopeptide antibiotic
subclass of: oligopeptide
subclass of: CHEBI_46895
definition: A triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group.
imported from: chebi.owl
formula: C79H152N10O13S
inchikey: ACYXXCRNFRQHBB-RXUNMRDHSA-N
mass: 1482.181
monoisotopicmass: 1481.126
database_cross_reference: CAS:112208-00-1
database_cross_reference: PMID:17578764
database_cross_reference: PMID:18644025
database_cross_reference: PMID:19617307
database_cross_reference: PMID:20081527
database_cross_reference: PMID:20808895
database_cross_reference: PMID:22351935
database_cross_reference: PMID:23073139
database_cross_reference: PMID:23298864
database_cross_reference: PMID:23826757
database_cross_reference: PMID:24375077
database_cross_reference: PMID:24489933
database_cross_reference: PMID:24799523
database_cross_reference: PMID:25378593
database_cross_reference: PMID:25398056
database_cross_reference: PMID:25738770
database_cross_reference: PMID:25912722
database_cross_reference: PMID:26026246
database_cross_reference: PMID:26190752
database_cross_reference: PMID:26927383
database_cross_reference: PMID:26974438
database_cross_reference: PMID:27563808
database_cross_reference: PMID:27620721
database_cross_reference: PMID:27794068
database_cross_reference: PMID:28078083
database_cross_reference: PMID:28288677
database_cross_reference: PMID:28374588
database_cross_reference: PMID:28407632
database_cross_reference: PMID:28419983
database_cross_reference: PMID:28445714
has_exact_synonym: S-[2,3-bis(hexadecanoyloxy)propyl]-N-tetradecanoyl-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine
has_obo_namespace: chebi_ontology
has_related_synonym: N-Palmitoyl-S-(2,3-bis(palmitoyloxy)propyl)cysteinyl-seryl-lysyl-lysyl-lysyl-lysine
has_related_synonym: N-hexadecanoyl-S-[2,3-bis(hexadecanoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys
has_related_synonym: Pam(3)-cys-ser-(lys)(4)
has_related_synonym: Pam3CSK4
has_related_synonym: Tripalmitoyl-cysteinyl-seryl-lysine(4)
id: CHEBI:134411
in_subset: 3 STAR

3-oxo fatty acid
type: Class
subclass of: CHEBI_47881
subclass of: CHEBI_59644
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 3-oxo fatty acid anion
definition: Any oxo fatty acid in which an oxo substituent is located at position 3.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 3-keto fatty acid
has_related_synonym: 3-keto fatty acids
has_related_synonym: 3-oxo fatty acids
id: CHEBI:134416
in_subset: 3 STAR

(12R)-hydroxy-10,11-dihydroleukotriene E4
type: Class
subclass of: diol
subclass of: leukotriene
subclass of: L-cysteine thioether
subclass of: CHEBI_35681
subclass of: CHEBI_36164
subclass of: CHEBI_83822
definition: A leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes.
imported from: chebi.owl
formula: C23H39NO6S
inchi: InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20+,21-/m1/s1
inchikey: FZJOTYMARNGISF-SHPAXQKOSA-N
mass: 457.626
monoisotopicmass: 457.250
database_cross_reference: HMDB:HMDB0012501
database_cross_reference: PMID:8244977
has_exact_synonym: (5S,6R,7E,9E,12R,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (5S,6R,12R)-Dihydroxy-6-(S-cysteinyl)-(7E,9E,14Z)-eicosatrienoic acid
has_related_synonym: 5,12-Dihydroxy-6-cysteinyl-7,9,14-eicosatrienoic acid
has_related_synonym: 5S,12R-Dihydroxy-6-S-cysteinyl-7E,9E,14Z-eicosatrienoic acid
has_related_synonym: ELTB3
id: CHEBI:134418
in_subset: 3 STAR

10,11-dihydro-20,20-dihydroxyleukotriene B4
type: Class
subclass of: long-chain fatty acid
subclass of: hydroxy fatty acid
subclass of: leukotriene
subclass of: polyunsaturated fatty acid
subclass of: CHEBI_35681
subclass of: CHEBI_63733
definition: A leukotriene that is 10,11-dihydroleukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups.
imported from: chebi.owl
formula: C20H34O6
inchi: InChI=1S/C20H34O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-19,21-24H,1,3,7,9-12,14-16H2,(H,25,26)/b5-4+,6-2-,13-8-/t17-,18-/m1/s1
inchikey: BZDHSIPNZCHPKA-SXRGNVKZSA-N
mass: 370.481
monoisotopicmass: 370.236
smiles: C([C@H](CC/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O
database_cross_reference: HMDB:HMDB0012502
has_exact_synonym: (5S,6Z,8E,12S,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,14-trienoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 10,11-dihydro-20,20-dihydroxy-leukotriene B4
has_related_synonym: 10,11-dihydro-20-dihydroxy-LTB4
id: CHEBI:134437
in_subset: 3 STAR

phosphatidylcholine 33:0
type: Class
subclass of: CHEBI_57643
definition: A phosphatidylcholine in which the two acyl groups contain a total of 33 carbons and no double bonds.
imported from: chebi.owl
formula: C41H82NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OCC(OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 33:0
id: CHEBI:134439
in_subset: 3 STAR

phosphatidylcholine 35:0
type: Class
subclass of: CHEBI_57643
definition: A phosphatidylcholine in which the two acyl groups contain a total of 35 carbons and no double bonds.
imported from: chebi.owl
formula: C43H86NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OCC(OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 35:0
id: CHEBI:134460
in_subset: 3 STAR

phosphatidylcholine 31:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 31 carbons and no double bonds.
imported from: chebi.owl
formula: C39H78NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
database_cross_reference: PMID:28572881
has_obo_namespace: chebi_ontology
has_related_synonym: PC 31:0
id: CHEBI:134487
in_subset: 3 STAR

phosphatidylcholine 37:1
type: Class
subclass of: CHEBI_64482
definition: A phosphatidylcholine in which the two acyl groups contain a total of 37 carbons and one double bond.
imported from: chebi.owl
formula: C45H88NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OCC(OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 37:1
id: CHEBI:134494
in_subset: 3 STAR

phosphatidylcholine 37:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain a total of 37 carbons and no double bonds.
imported from: chebi.owl
formula: C10H18NO8PR2
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 37:0
id: CHEBI:134501
in_subset: 3 STAR

tenofovir(1-)
type: Class
subclass of: CHEBI_33461
definition: A phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3.
imported from: chebi.owl
formula: C9H13N5O4P
inchi: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/p-1/t6-/m1/s1
inchikey: SGOIRFVFHAKUTI-ZCFIWIBFSA-M
mass: 286.205
monoisotopicmass: 286.071
has_exact_synonym: hydrogen ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate
has_obo_namespace: chebi_ontology
has_related_synonym: tenofovir
has_related_synonym: tenofovir (1-)
id: CHEBI:134504
in_subset: 3 STAR

asparagoside F
type: Class
subclass of: CHEBI_38091
subclass of: CHEBI_59779
subclass of: CHEBI_63567
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis.
imported from: chebi.owl
formula: C50H82O22
inchi: InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50+/m0/s1
inchikey: JGMVGSROWHLFSW-QDHKAWJGSA-N
mass: 1035.175
monoisotopicmass: 1034.530
database_cross_reference: HMDB:HMDB0029321
has_exact_synonym: (25S)-5beta-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: sarsasapogenin 3-O-{beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}
id: CHEBI:134508
in_subset: 3 STAR

20-oxoleukotriene E4
type: Class
subclass of: aldehyde
subclass of: leukotriene
subclass of: L-cysteine thioether
subclass of: CHEBI_35681
subclass of: CHEBI_36164
subclass of: CHEBI_83822
subclass of: Restriction
  on property: has functional parent
  some values from: leukotriene E4
definition: A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde
imported from: chebi.owl
formula: C23H35NO6S
inchi: InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
inchikey: DXFWBOQUFGDWDP-CMJQBAFXSA-N
mass: 453.594
monoisotopicmass: 453.219
database_cross_reference: HMDB:HMDB0012642
has_exact_synonym: (5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 20-Oxo-leukotriene E4
has_related_synonym: 20-oxo-LTE4
has_related_synonym: 6-(S-Cysteinyl)-20-oxo-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenoic acid
id: CHEBI:134513
in_subset: 3 STAR

20,20-dihydroxyleukotriene B4
type: Class
subclass of: long-chain fatty acid
subclass of: hydroxy fatty acid
subclass of: leukotriene
subclass of: polyunsaturated fatty acid
subclass of: CHEBI_35681
subclass of: CHEBI_63733
definition: A leukotriene that is leukotriene B4 in which two of the methyl hydrogens at position 20 have been replaced by hydroxy groups.
imported from: chebi.owl
formula: C20H32O6
inchi: InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
inchikey: ZZSBUQYGAPWEOJ-VFLUTPEKSA-N
mass: 368.465
monoisotopicmass: 368.220
smiles: C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCCC(O)O
has_exact_synonym: (5S,6Z,8E,10E,12R,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,10,14-tetraenoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 20-dihydroxy-LTB4
has_related_synonym: 20-dihydroxy-leukotriene B4
has_related_synonym: 20-dihydroxyleukotriene B4
id: CHEBI:134516
in_subset: 3 STAR

20-carboxyleukotriene E4
type: Class
subclass of: leukotriene
subclass of: tricarboxylic acid
subclass of: L-cysteine thioether
subclass of: CHEBI_35681
subclass of: CHEBI_83822
subclass of: Restriction
  on property: has functional parent
  some values from: leukotriene E4
definition: A leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding carboxylic acid.
imported from: chebi.owl
formula: C23H35NO7S
inchi: InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1
inchikey: HVLRBLGTGJGVCX-SKJZCNKWSA-N
mass: 469.593
monoisotopicmass: 469.213
database_cross_reference: HMDB:HMDB0012634
has_exact_synonym: (6Z,9Z,11E,13E,15R,16S)-15-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-16-hydroxyicosa-6,9,11,13-tetraenedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 20-COOH-LTE4
has_related_synonym: 20-COOH-leukotriene E4
has_related_synonym: 20-carboxy-LTE4
has_related_synonym: 20-carboxy-leukotriene E4
has_related_synonym: 6-(S-Cysteinyl)-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenedioic acid
id: CHEBI:134517
in_subset: 3 STAR

polyunsaturated dicarboxylic acid
type: Class
subclass of: CHEBI_35692
definition: A dicarboxylic acid having 2 or more units of unsaturation.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: polyunsaturated dicarboxylic acids
id: CHEBI:134531
in_subset: 3 STAR

phosphatidylcholine 29:0
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and contain a total of 29 carbons and no double bonds.
imported from: chebi.owl
formula: C37H74NO8P
mass: 691.961
monoisotopicmass: 691.515
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC 29:0
has_related_synonym: PC(29:0)
id: CHEBI:134575
in_subset: 3 STAR

1-tetradecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 29:0
definition: A phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively
imported from: chebi.owl
formula: C37H74NO8P
inchi: InChI=1S/C37H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h35H,6-34H2,1-5H3/t35-/m1/s1
inchikey: JERIBPHBOOFETI-PGUFJCEWSA-N
mass: 691.961
monoisotopicmass: 691.515
database_cross_reference: HMDB:HMDB0007868
database_cross_reference: LIPID_MAPS_instance:LMGP01010479
has_exact_synonym: (2R)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(14:0/15:0)
has_related_synonym: phosphatidylcholine (14:0/15:0)
id: CHEBI:134576
in_subset: 3 STAR

phosphatidylcholine (14:0/16:1)
type: Class
subclass of: CHEBI_65302
definition: A phosphatidylcholine 30:1 in which the fatty acyl groups at positions 1 and 2 are specified as C14:0 and C16:1 respectively.
imported from: chebi.owl
formula: C38H74NO8P
mass: 703.971
monoisotopicmass: 703.515
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(14:0/16:1)
id: CHEBI:134578
in_subset: 3 STAR

phosphatidylcholine (14:0/18:2)
type: Class
subclass of: CHEBI_66848
definition: A phosphatidylcholine 32:2 in which the fatty acyl groups at positions 1 and 2 are specified as C14:0 and C18:2 respectively.
imported from: chebi.owl
formula: C40H76NO8P
mass: 730.009
monoisotopicmass: 729.530
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(14:0/18:2)
id: CHEBI:134579
in_subset: 3 STAR

phosphatidylcholine (14:0/18:3)
type: Class
subclass of: CHEBI_66847
definition: A phosphatidylcholine 32:3 in which the fatty acyl groups at positions 1 and 2 are specified as C14:0 and C18:3 respectively.
imported from: chebi.owl
formula: C40H74NO8P
mass: 727.993
monoisotopicmass: 727.515
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(14:0/18:3)
id: CHEBI:134580
in_subset: 3 STAR

phosphatidylcholine (14:0/22:6)
type: Class
subclass of: CHEBI_66856
definition: A phosphatidylcholine 36:6 in which the fatty acyl groups at positions 1 and 2 are specified as C14:0 and C22:6 respectively.
imported from: chebi.owl
formula: C44H76NO8P
mass: 778.052
monoisotopicmass: 777.530
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(14:0/22:6)
id: CHEBI:134581
in_subset: 3 STAR

1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 31:0
definition: A phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively
imported from: chebi.owl
formula: C39H78NO8P
inchi: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m1/s1
inchikey: LLHISNQVRRYJGL-DIPNUNPCSA-N
mass: 720.014
monoisotopicmass: 719.547
database_cross_reference: HMDB:HMDB0007935
database_cross_reference: LIPID_MAPS_instance:LMGP01010532
has_exact_synonym: (2R)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/16:0)
has_related_synonym: phosphatidylcholine (15:0/16:0)
id: CHEBI:134583
in_subset: 3 STAR

phosphatidylcholine (15:0/16:1)
type: Class
subclass of: CHEBI_72426
definition: A phosphatidylcholine 31:1 in which the fatty acyl groups at positions 1 and 2 are specified as C15:0 and C16:1 respectively.
imported from: chebi.owl
formula: C39H76NO8P
mass: 717.998
monoisotopicmass: 717.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/16:1)
id: CHEBI:134584
in_subset: 3 STAR

phosphatidylcholine (15:0/18:1)
type: Class
subclass of: CHEBI_86472
definition: A phosphatidylcholine 33:1 in which the fatty acyl groups at positions 1 and 2 are specified as C15:0 and C18:1 respectively.
imported from: chebi.owl
formula: C41H80NO8P
mass: 746.051
monoisotopicmass: 745.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/18:1)
id: CHEBI:134585
in_subset: 3 STAR

phosphatidylcholine (15:0/18:2)
type: Class
subclass of: CHEBI_85853
definition: A phosphatidylcholine 33:2 in which the fatty acyl groups at positions 1 and 2 are specified as C15:0 and C18:2 respectively.
imported from: chebi.owl
formula: C41H78NO8P
mass: 744.035
monoisotopicmass: 743.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/18:2)
id: CHEBI:134586
in_subset: 3 STAR

phosphatidylcholine 33:3
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and contain a total of 33 carbons and 3 double bonds.
imported from: chebi.owl
formula: C41H76NO8P
mass: 742.019
monoisotopicmass: 741.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(33:3)
id: CHEBI:134587
in_subset: 3 STAR

phosphatidylcholine (15:0/18:3)
type: Class
subclass of: phosphatidylcholine 33:3
definition: A phosphatidylcholine 33:2 in which the fatty acyl groups at positions 1 and 2 are specified as C15:0 and C18:3 respectively.
imported from: chebi.owl
formula: C41H76NO8P
mass: 742.019
monoisotopicmass: 741.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/18:3)
id: CHEBI:134588
in_subset: 3 STAR

phosphatidylcholine (15:0/20:4)
type: Class
subclass of: CHEBI_91322
definition: A phosphatidylcholine 35:4 in which the fatty acyl groups at positions 1 and 2 are specified as C15:0 and C20:4 respectively.
imported from: chebi.owl
formula: C43H78NO8P
mass: 768.057
monoisotopicmass: 767.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:0/20:4)
id: CHEBI:134589
in_subset: 3 STAR

phosphatidylcholine (15:1/18:1)
type: Class
subclass of: CHEBI_85853
definition: A phosphatidylcholine 33:2 in which the fatty acyl groups at positions 1 and 2 are specified as C15:1 and C18:1 respectively.
imported from: chebi.owl
formula: C41H78NO8P
mass: 744.035
monoisotopicmass: 743.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:1/18:1)
id: CHEBI:134590
in_subset: 3 STAR

phosphatidylcholine (15:1/18:2)
type: Class
subclass of: phosphatidylcholine 33:3
definition: A phosphatidylcholine 33:3 in which the fatty acyl groups at positions 1 and 2 are specified as C15:1 and C18:2 respectively.
imported from: chebi.owl
formula: C41H76NO8P
mass: 742.019
monoisotopicmass: 741.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(15:1/18:2)
id: CHEBI:134591
in_subset: 3 STAR

phosphatidylcholine (16:0/16:1)
type: Class
subclass of: CHEBI_66849
definition: A phosphatidylcholine 32:1 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C16:1 respectively.
imported from: chebi.owl
formula: C40H78NO8P
mass: 732.024
monoisotopicmass: 731.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/16:1)
id: CHEBI:134592
in_subset: 3 STAR

phosphatidylcholine (16:0/17:1)
type: Class
subclass of: CHEBI_86472
definition: A phosphatidylcholine 33:1 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C17:1 respectively.
imported from: chebi.owl
formula: C41H80NO8P
mass: 746.051
monoisotopicmass: 745.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/17:1)
id: CHEBI:134593
in_subset: 3 STAR

phosphatidylcholine (16:0/18:1)
type: Class
subclass of: CHEBI_64517
definition: A phosphatidylcholine 34:1 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C18:1 respectively.
imported from: chebi.owl
formula: C42H82NO8P
mass: 760.077
monoisotopicmass: 759.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/18:1)
id: CHEBI:134594
in_subset: 3 STAR

phosphatidylcholine (16:0/18:3)
type: Class
subclass of: CHEBI_64424
definition: A phosphatidylcholine 34:3 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C18:3 respectively.
imported from: chebi.owl
formula: C42H78NO8P
mass: 756.046
monoisotopicmass: 755.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/18:3)
id: CHEBI:134595
in_subset: 3 STAR

phosphatidylcholine (16:0/20:4)
type: Class
subclass of: CHEBI_64520
definition: A phosphatidylcholine 36:4 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C20:4 respectively.
imported from: chebi.owl
formula: C44H80NO8P
mass: 782.083
monoisotopicmass: 781.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/20:4)
id: CHEBI:134596
in_subset: 3 STAR

phosphatidylcholine (16:0/22:5)
type: Class
subclass of: CHEBI_64525
definition: A phosphatidylcholine 38:5 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C22:5 respectively.
imported from: chebi.owl
formula: C46H82NO8P
mass: 808.121
monoisotopicmass: 807.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/22:5)
id: CHEBI:134597
in_subset: 3 STAR

phosphatidylcholine (16:0/22:6)
type: Class
subclass of: CHEBI_64519
definition: A phosphatidylcholine 38:6 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C22:6 respectively.
imported from: chebi.owl
formula: C46H80NO8P
mass: 806.105
monoisotopicmass: 805.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/22:6)
id: CHEBI:134598
in_subset: 3 STAR

phosphatidylcholine (16:0/23:5)
type: Class
subclass of: phosphatidylcholine 39:5
definition: A phosphatidylcholine 39:5 in which the fatty acyl groups at positions 1 and 2 are specified as C16:0 and C23:5 respectively.
imported from: chebi.owl
formula: C47H84NO8P
mass: 822.147
monoisotopicmass: 821.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:0/23:5)
id: CHEBI:134599
in_subset: 3 STAR

1-hexadecanoyl-2-(7-oxoheptanoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: aldehyde
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively.
imported from: chebi.owl
formula: C31H60NO9P
inchi: InChI=1S/C31H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h25,29H,5-24,26-28H2,1-4H3/t29-/m1/s1
inchikey: ZFFOCRIWYYAJIJ-GDLZYMKVSA-N
mass: 621.784
monoisotopicmass: 621.401
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-[(7-oxoheptanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-palmitoyl-2-(7-oxoheptanoyl)-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:0/7:0(CHO))
has_related_synonym: phosphatidylcholine (16:0/7:0(CHO))
id: CHEBI:134601
in_subset: 3 STAR

1-hexadecanoyl-2-hexadecyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_65215
subclass of: CHEBI_85845
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively.
imported from: chebi.owl
formula: C40H82NO7P
inchikey: SVWBXNAUENUONE-LDLOPFEMSA-N
mass: 720.057
monoisotopicmass: 719.583
database_cross_reference: CAS:77111-06-9
database_cross_reference: Reaxys:30267198
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Palmitoyl-2-hexadecyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Palmitoyl-2-palmityl-sn-glycerophosphocholine
has_related_synonym: 1-palmitoyl-2-palmityl-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:0/O-16:0)
has_related_synonym: Phpc-1,2
has_related_synonym: phosphatidylcholine (16:0/O-16:0)
id: CHEBI:134603
in_subset: 3 STAR

lysophosphatidylcholine (16:1/0:0)
type: Class
subclass of: CHEBI_58168
subclass of: CHEBI_64560
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A lysophosphatidylcholine 16:1 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C24H48NO7P
mass: 493.615
monoisotopicmass: 493.317
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)(*)=O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(16:1/0:0)
has_related_synonym: LysoPC(16:1/0:0)
has_related_synonym: PC(16:1/0:0)
id: CHEBI:134604
in_subset: 3 STAR

tetradecanoic-d27 acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39418
subclass of: CHEBI_75427
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: tetradecanoic acid
definition: A C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms.
imported from: chebi.owl
formula: C14H28O2
formula: CD3(CD2)12CO2H
inchikey: TUNFSRHWOTWDNC-RZVOLPTOSA-N
mass: 228.371
monoisotopicmass: 228.209
database_cross_reference: PMID:28003796
database_cross_reference: Reaxys:1897910
has_exact_synonym: ((2)H27)tetradecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: myristic acid-d27
has_related_synonym: myristic-d27 acid
has_related_synonym: perdeuteromyristic acid
has_related_synonym: perdeuterotetradecanoic acid
has_related_synonym: tetradecanoic acid-d27
id: CHEBI:134623
in_subset: 3 STAR

D-glucose-(13)C6
type: Class
subclass of: D-glucose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A D-glucose in which the six carbon atoms have been replaced by the (13)C isotope.
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
inchikey: GZCGUPFRVQAUEE-AEKYUDOOSA-N
mass: 180.156
monoisotopicmass: 180.063
database_cross_reference: CAS:110187-42-3
database_cross_reference: Chemspider:24541305
database_cross_reference: PMID:28003796
database_cross_reference: Reaxys:8340440
has_exact_synonym: D-((13)C6)glucose
has_obo_namespace: chebi_ontology
id: CHEBI:134625
in_subset: 3 STAR

phosphatidylcholine (16:1/16:1)
type: Class
subclass of: CHEBI_66848
definition: A phosphatidylcholine 32:2 in which both the fatty acyl groups at positions 1 and 2 are specified as C16:1.
imported from: chebi.owl
formula: C40H76NO8P
mass: 730.009
monoisotopicmass: 729.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/16:1)
id: CHEBI:134637
in_subset: 3 STAR

phosphatidylcholine (16:1/18:1)
type: Class
subclass of: CHEBI_64516
definition: A phosphatidylcholine 34:2 in which the fatty acyl groups at positions 1 and 2 are specified as C16:1 and C18:1 respectively.
imported from: chebi.owl
formula: C42H80NO8P
mass: 758.062
monoisotopicmass: 757.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/18:1)
id: CHEBI:134638
in_subset: 3 STAR

phosphatidylcholine (16:1/18:2)
type: Class
subclass of: CHEBI_64424
definition: A phosphatidylcholine 34:3 in which the fatty acyl groups at positions 1 and 2 are specified as C16:1 and C18:2 respectively.
imported from: chebi.owl
formula: C42H78NO8P
mass: 756.046
monoisotopicmass: 755.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/18:2)
id: CHEBI:134639
in_subset: 3 STAR

phosphatidylcholine (16:1/20:4)
type: Class
subclass of: CHEBI_64504
definition: A phosphatidylcholine 36:5 in which the fatty acyl groups at positions 1 and 2 are specified as C16:1 and C20:4 respectively.
imported from: chebi.owl
formula: C44H78NO8P
mass: 780.067
monoisotopicmass: 779.546
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/20:4)
id: CHEBI:134640
in_subset: 3 STAR

phosphatidylcholine (16:1/20:5)
type: Class
subclass of: CHEBI_66856
definition: A phosphatidylcholine 36:6 in which the fatty acyl groups at positions 1 and 2 are specified as C16:1 and C20:5 respectively.
imported from: chebi.owl
formula: C44H76NO8P
mass: 778.052
monoisotopicmass: 777.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/20:5)
id: CHEBI:134642
in_subset: 3 STAR

phosphatidylcholine (16:1/22:6)
type: Class
subclass of: CHEBI_64498
definition: A phosphatidylcholine 38:7 in which the fatty acyl groups at positions 1 and 2 are specified as C16:1 and C22:6 respectively.
imported from: chebi.owl
formula: C46H78NO8P
mass: 804.089
monoisotopicmass: 803.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:1/22:6)
id: CHEBI:134643
in_subset: 3 STAR

phosphatidylcholine (16:2/16:0)
type: Class
subclass of: CHEBI_66848
definition: A phosphatidylcholine 32:2 in which the fatty acyl groups at positions 1 and 2 are specified as C16:2 and C16:0 respectively.
imported from: chebi.owl
formula: C40H76NO8P
mass: 730.009
monoisotopicmass: 729.531
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(16:2/16:0)
id: CHEBI:134644
in_subset: 3 STAR

phosphatidylcholine (17:0/18:1)
type: Class
subclass of: phosphatidylcholine 35:1
definition: A phosphatidylcholine 35:1 in which the fatty acyl groups at positions 1 and 2 are specified as C17:0 and C18:1 respectively.
imported from: chebi.owl
formula: C43H84NO8P
mass: 774.104
monoisotopicmass: 773.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:0/18:1)
id: CHEBI:134646
in_subset: 3 STAR

phosphatidylcholine (17:0/18:2)
type: Class
subclass of: CHEBI_85766
definition: A phosphatidylcholine 35:2 in which the fatty acyl groups at positions 1 and 2 are specified as C17:0 and C18:2 respectively.
imported from: chebi.owl
formula: C43H82NO8P
mass: 772.088
monoisotopicmass: 771.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:0/18:2)
id: CHEBI:134647
in_subset: 3 STAR

phosphatidylcholine 37:3
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 37 carbons in total with 3 double bonds.
imported from: chebi.owl
formula: C45H84NO8P
mass: 798.126
monoisotopicmass: 797.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(37:3)
has_related_synonym: PC 37:3
has_related_synonym: PC(37:3)
has_related_synonym: phosphatidylcholine(37:3)
id: CHEBI:134648
in_subset: 3 STAR

phosphatidylcholine (17:0/20:3)
type: Class
subclass of: phosphatidylcholine 37:3
definition: A phosphatidylcholine 37:3 in which the fatty acyl groups at positions 1 and 2 are specified as C17:0 and C20:3 respectively.
imported from: chebi.owl
formula: C45H84NO8P
mass: 797.593
monoisotopicmass: 798.126
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:0/20:3)
id: CHEBI:134649
in_subset: 3 STAR

desmethylanhydrotetracycline
type: Class
subclass of: tetracyclines
definition: A member of the class of tetracyclines that is anhydrotetracycline in which one of the methyl groups attached to the nitrogen has been replaced by hydrogen.
imported from: chebi.owl
formula: C21H20N2O7
inchi: InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1
inchikey: IIHPMGDKNZPGON-QYAMTVPHSA-N
mass: 412.394
monoisotopicmass: 412.127
database_cross_reference: KEGG:C21436
database_cross_reference: MetaCyc:CPD-19271
database_cross_reference: Reaxys:18554732
has_exact_synonym: (4S,4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Methylamino-4-de(dimethylamino)anhydrotetracycline
has_related_synonym: 4-methylamino-4-dedimethylamino-anhydrotetracycline
has_related_synonym: N-desmethylanhydrotetracycline
id: CHEBI:134655
in_subset: 3 STAR

cefathiamidine
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C19H28N4O6S2
inchi: InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1
inchikey: JYXACOFERDBGGQ-RHSMWYFYSA-N
mass: 472.582
monoisotopicmass: 472.145
database_cross_reference: CAS:33075-00-2
database_cross_reference: Drug_Central:5168
has_obo_namespace: chebi_ontology
id: CHEBI:134698
in_subset: 2 STAR

ceftolozane
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C23H31N12O8S2
inchikey: JHFNIHVVXRKLEF-DCZLAGFPSA-O
mass: 667.701
monoisotopicmass: 667.183
database_cross_reference: CAS:689293-68-3
database_cross_reference: Drug_Central:4922
has_obo_namespace: chebi_ontology
has_related_synonym: CXA-101
has_related_synonym: FR 264205
has_related_synonym: FR-264205
has_related_synonym: FR264205
has_related_synonym: ceftolozane sulfate
has_related_synonym: zerbaxa
id: CHEBI:134719
in_subset: 2 STAR

mercuric amidochloride
type: Class
subclass of: CHEBI_33497
subclass of: CHEBI_36093
imported from: chebi.owl
formula: ClH2HgN
inchi: InChI=1S/ClH.Hg.H2N/h1H;;1H2/q;+2;-1/p-1
inchikey: WRWRKDRWMURIBI-UHFFFAOYSA-M
mass: 252.075
monoisotopicmass: 252.958
smiles: [Hg](N)Cl
database_cross_reference: CAS:10124-48-8
database_cross_reference: Drug_Central:4786
has_obo_namespace: chebi_ontology
has_related_synonym: aminomercuric chloride
has_related_synonym: ammoniated mercury
has_related_synonym: mercuric ammonium chloride
id: CHEBI:134744
in_subset: 2 STAR

enfenamic acid
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C15H15NO2
inchi: InChI=1S/C15H15NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,17,18)
inchikey: HLNLBEFKHHCAMV-UHFFFAOYSA-N
mass: 241.286
monoisotopicmass: 241.110
smiles: C(O)(=O)C1=C(NCCC2=CC=CC=C2)C=CC=C1
database_cross_reference: CAS:23049-93-6
database_cross_reference: Drug_Central:3176
has_obo_namespace: chebi_ontology
has_related_synonym: tromaril
id: CHEBI:134983
in_subset: 2 STAR

glycerylphosphorylcholine
type: Class
subclass of: CHEBI_36313
imported from: chebi.owl
formula: C8H20NO6P
inchi: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3
inchikey: SUHOQUVVVLNYQR-UHFFFAOYSA-N
mass: 257.222
monoisotopicmass: 257.103
smiles: P(OCC(CO)O)(OCC[N+](C)(C)C)(=O)[O-]
database_cross_reference: CAS:563-24-6
database_cross_reference: Drug_Central:3906
has_obo_namespace: chebi_ontology
has_related_synonym: glycerol phosphorylcholine
has_related_synonym: glycerophosphocholine
has_related_synonym: glycerophosphoric acid choline ester
has_related_synonym: glycerophosphorylcholine
has_related_synonym: glycerylphosphocholine
id: CHEBI:135063
in_subset: 2 STAR

lobenzarit
type: Class
subclass of: aminobenzoic acid
imported from: chebi.owl
formula: C14H10ClNO4
inchi: InChI=1S/C14H10ClNO4/c15-8-5-6-10(14(19)20)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)(H,19,20)
inchikey: UGDPYGKWIHHBMB-UHFFFAOYSA-N
mass: 291.687
monoisotopicmass: 291.030
database_cross_reference: CAS:63329-53-3
database_cross_reference: Drug_Central:1591
has_obo_namespace: chebi_ontology
id: CHEBI:135215
in_subset: 2 STAR

cefacetrile
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C13H13N3O6S
inchi: InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
inchikey: RRYMAQUWDLIUPV-BXKDBHETSA-N
mass: 339.325
monoisotopicmass: 339.053
smiles: C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(CC#N)=O)(SCC1COC(C)=O)[H]
database_cross_reference: CAS:10206-21-0
database_cross_reference: Drug_Central:524
has_obo_namespace: chebi_ontology
has_related_synonym: cefacetrile sodium
has_related_synonym: cephacetril
has_related_synonym: cephacetrile
id: CHEBI:135437
in_subset: 2 STAR

sulbactam pivoxyl
type: Class
subclass of: pivaloyloxymethyl ester
subclass of: CHEBI_51212
imported from: chebi.owl
formula: C14H21NO7S
inchi: InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
inchikey: OHPVYKXTRACOSQ-ZJUUUORDSA-N
mass: 347.386
monoisotopicmass: 347.104
database_cross_reference: CAS:69388-79-0
database_cross_reference: Drug_Central:2493
has_obo_namespace: chebi_ontology
has_related_synonym: sulbactam pivoxil
id: CHEBI:135467
in_subset: 2 STAR

cinmetacin
type: Class
subclass of: indole-3-acetic acids
imported from: chebi.owl
formula: C21H19NO4
inchi: InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/b11-8+
inchikey: NKPPORKKCMYYTO-DHZHZOJOSA-N
mass: 349.381
monoisotopicmass: 349.131
smiles: C(C(O)=O)C=1C2=C(N(C1C)C(/C=C/C3=CC=CC=C3)=O)C=CC(=C2)OC
database_cross_reference: CAS:20168-99-4
database_cross_reference: Drug_Central:3711
has_obo_namespace: chebi_ontology
has_related_synonym: cindomet
has_related_synonym: cinmethacin
has_related_synonym: indolacin
id: CHEBI:135478
in_subset: 2 STAR

cefetamet
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C14H15N5O5S2
inchi: InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
inchikey: MQLRYUCJDNBWMV-GHXIOONMSA-N
mass: 397.432
monoisotopicmass: 397.051
smiles: C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1C)[H]
database_cross_reference: CAS:65052-63-3
database_cross_reference: Drug_Central:3074
has_obo_namespace: chebi_ontology
has_related_synonym: deacetoxycefotaxime
id: CHEBI:135629
in_subset: 2 STAR

sancycline
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C21H22N2O7
inchi: InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1
inchikey: XDVCLKFLRAWGIT-ADOAZJKMSA-N
mass: 414.409
monoisotopicmass: 414.143
database_cross_reference: CAS:808-26-4
database_cross_reference: Drug_Central:3828
has_obo_namespace: chebi_ontology
has_related_synonym: bonomycin
has_related_synonym: norcycline
id: CHEBI:135671
in_subset: 2 STAR

tigemonam
type: Class
subclass of: CHEBI_50695
imported from: chebi.owl
formula: C12H15N5O9S2
inchi: InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1
inchikey: VAMSVIZLXJOLHZ-QWFSEIHXSA-N
mass: 437.408
monoisotopicmass: 437.031
database_cross_reference: CAS:102507-71-1
database_cross_reference: Drug_Central:3842
has_obo_namespace: chebi_ontology
id: CHEBI:135713
in_subset: 2 STAR

ceftezole
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C13H12N8O4S3
inchi: InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
inchikey: DZMVCVMFETWNIU-LDYMZIIASA-N
mass: 440.484
monoisotopicmass: 440.014
database_cross_reference: CAS:26973-24-0
database_cross_reference: Drug_Central:561
has_obo_namespace: chebi_ontology
has_related_synonym: ceftezol
has_related_synonym: ceftezole sodium
has_related_synonym: demethyl cefazolin
has_related_synonym: demethylcefazolin
id: CHEBI:135716
in_subset: 2 STAR

lenampicillin
type: Class
subclass of: penicillin
imported from: chebi.owl
formula: C21H23N3O7S
inchi: InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1
inchikey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
mass: 461.490
monoisotopicmass: 461.126
database_cross_reference: CAS:86273-18-9
database_cross_reference: Drug_Central:1553
has_obo_namespace: chebi_ontology
has_related_synonym: KBT 1585
has_related_synonym: KBT-1585
has_related_synonym: lenampicillin HCl
has_related_synonym: lenampicillin hydrochloride
has_related_synonym: valacillin
id: CHEBI:135748
in_subset: 2 STAR

cefalexin pivoxil
type: Class
subclass of: pivaloyloxymethyl ester
subclass of: CHEBI_35995
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 3534
imported from: chebi.owl
formula: C22H27N3O6S
inchi: InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)/t14-,15-,19-/m1/s1
inchikey: DIGADQKVPFDJSI-SPYBWZPUSA-N
mass: 461.533
monoisotopicmass: 461.162
database_cross_reference: CAS:27726-31-4
database_cross_reference: Drug_Central:2217
has_obo_namespace: chebi_ontology
has_related_synonym: pivalexin
has_related_synonym: pivcephalexin
id: CHEBI:135750
in_subset: 2 STAR

meclocycline
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C22H21ClN2O8
inchi: InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1
inchikey: GGQJXCQBBONZFX-IWVLMIASSA-N
mass: 476.865
monoisotopicmass: 476.099
database_cross_reference: CAS:2013-58-3
database_cross_reference: Drug_Central:3333
has_obo_namespace: chebi_ontology
has_related_synonym: meclan
has_related_synonym: meclocycline sulfosalicylate
id: CHEBI:135772
in_subset: 2 STAR

cefteram
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C16H17N9O5S2
inchi: InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1
inchikey: XSPUSVIQHBDITA-RKYNPMAHSA-N
mass: 479.496
monoisotopicmass: 479.079
smiles: C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\OC)/C=3N=C(SC3)N)=O)(SCC1CN4N=C(N=N4)C)[H]
database_cross_reference: CAS:82547-58-8
database_cross_reference: Drug_Central:3076
has_obo_namespace: chebi_ontology
has_related_synonym: cefterame
has_related_synonym: ceftetrame
id: CHEBI:135776
in_subset: 2 STAR

tebipenem pivoxil
type: Class
subclass of: pivaloyloxymethyl ester
subclass of: CHEBI_46633
imported from: chebi.owl
formula: C22H31N3O6S2
inchi: InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
inchikey: SNUDIPVBUUXCDG-QHSBEEBCSA-N
mass: 497.631
monoisotopicmass: 497.165
database_cross_reference: CAS:161715-24-8
database_cross_reference: Drug_Central:2574
has_obo_namespace: chebi_ontology
has_related_synonym: orapenem
id: CHEBI:135799
in_subset: 2 STAR

cefetamet pivoxil
type: Class
subclass of: pivaloyloxymethyl ester
subclass of: CHEBI_35995
subclass of: CHEBI_36816
subclass of: CHEBI_38418
imported from: chebi.owl
formula: C20H25N5O7S2
inchi: InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)/b24-11-/t12-,16-/m1/s1
inchikey: DASYMCLQENWCJG-XUKDPADISA-N
mass: 511.575
monoisotopicmass: 511.120
database_cross_reference: CAS:65243-33-6
database_cross_reference: Drug_Central:536
has_obo_namespace: chebi_ontology
has_related_synonym: cefetamet pivoxil HCl
has_related_synonym: cefetamet pivoxil hydrochloride
has_related_synonym: ceftamet pivoxil
id: CHEBI:135812
in_subset: 2 STAR

flomoxef
type: Class
subclass of: organonitrogen heterocyclic antibiotic
subclass of: CHEBI_51569
subclass of: CHEBI_55506
definition: A oxacephem antibiotic in which the oxazine ring is substituted with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-[(difluoromethyl)thiomethyl]acetamido substituents.
imported from: chebi.owl
formula: C15H18F2N6O7S2
inchikey: UHRBTBZOWWGKMK-DOMZBBRYSA-N
mass: 496.469
monoisotopicmass: 496.065
database_cross_reference: CAS:99665-00-6
database_cross_reference: DrugBank:DB11935
database_cross_reference: Drug_Central:1179
database_cross_reference: KEGG:D07963
database_cross_reference: PMID:12803802
database_cross_reference: PMID:18606583
database_cross_reference: PMID:25694055
database_cross_reference: PMID:26100708
database_cross_reference: PMID:26387064
database_cross_reference: PMID:28543395
database_cross_reference: Reaxys:6993219
database_cross_reference: Wikipedia:Flomoxef
has_exact_synonym: (6R,7R)-7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: FMOX
has_related_synonym: flomoxef
id: CHEBI:135813
in_subset: 3 STAR

cefminox
type: Class
subclass of: CHEBI_55429
imported from: chebi.owl
formula: C16H21N7O7S3
inchi: InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1
inchikey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
mass: 519.580
monoisotopicmass: 519.066
database_cross_reference: CAS:84305-41-9
database_cross_reference: Drug_Central:540
has_obo_namespace: chebi_ontology
id: CHEBI:135817
in_subset: 2 STAR

pirozadil
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C27H29NO10
inchi: InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3
inchikey: DIIBXMIIOQXTHW-UHFFFAOYSA-N
mass: 527.521
monoisotopicmass: 527.179
database_cross_reference: CAS:54110-25-7
database_cross_reference: Drug_Central:2212
has_obo_namespace: chebi_ontology
has_related_synonym: pemix
id: CHEBI:135818
in_subset: 2 STAR

cefuroxime pivoxetil
type: Class
subclass of: carbamate ester
subclass of: cephalosporin
imported from: chebi.owl
formula: C23H28N4O11S
inchi: InChI=1S/C23H28N4O11S/c1-11(38-21(31)23(2,3)33-4)37-20(30)16-12(9-36-22(24)32)10-39-19-15(18(29)27(16)19)25-17(28)14(26-34-5)13-7-6-8-35-13/h6-8,11,15,19H,9-10H2,1-5H3,(H2,24,32)(H,25,28)/b26-14-/t11?,15-,19-/m1/s1
inchikey: MGYPWVCKENORQX-KMMUMHRISA-N
mass: 568.556
monoisotopicmass: 568.148
database_cross_reference: CAS:100680-33-9
database_cross_reference: Drug_Central:567
has_obo_namespace: chebi_ontology
id: CHEBI:135833
in_subset: 2 STAR

hexobendine
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C30H44N2O10
inchi: InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3
inchikey: KRQAMFQCSAJCRH-UHFFFAOYSA-N
mass: 592.679
monoisotopicmass: 592.300
database_cross_reference: CAS:54-03-5
database_cross_reference: Drug_Central:1370
has_obo_namespace: chebi_ontology
has_related_synonym: ditrimin
has_related_synonym: ditrimine
has_related_synonym: ditrymine
has_related_synonym: hexabendin
has_related_synonym: hexabendine
has_related_synonym: hexobendin
id: CHEBI:135843
in_subset: 2 STAR

butobendine
type: Class
subclass of: trihydroxybenzoic acid
imported from: chebi.owl
formula: C32H48N2O10
inchi: InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1
inchikey: ZKSIPEYIAHUPNM-ZEQRLZLVSA-N
mass: 620.732
monoisotopicmass: 620.331
database_cross_reference: CAS:55769-65-8
database_cross_reference: Drug_Central:3695
has_obo_namespace: chebi_ontology
has_related_synonym: butobendin
id: CHEBI:135851
in_subset: 2 STAR

guamecycline
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C29H38N8O8
inchi: InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,38,40-41,44-45H,7-12H2,1-3H3,(H,33,43)(H5,30,31,32,34)/t14-,15-,20-,28+,29-/m0/s1
inchikey: DIRJDIBCAHCCFL-AQFAATAFSA-N
mass: 626.662
monoisotopicmass: 626.281
database_cross_reference: CAS:16545-11-2
database_cross_reference: Drug_Central:3273
has_obo_namespace: chebi_ontology
has_related_synonym: Xanthomycin A
has_related_synonym: tetrabiguanide
has_related_synonym: xantomicina
id: CHEBI:135854
in_subset: 2 STAR

doripenem
type: Class
subclass of: CHEBI_46633
imported from: chebi.owl
formula: C15H24N4O6S2
inchikey: AVAACINZEOAHHE-VFZPANTDSA-N
mass: 420.507
monoisotopicmass: 420.114
database_cross_reference: CAS:148016-81-3
database_cross_reference: Drug_Central:4149
has_obo_namespace: chebi_ontology
has_related_synonym: doribax
has_related_synonym: doripenem hydrate
id: CHEBI:135928
in_subset: 2 STAR

stannous fluoride
type: Class
subclass of: fluoride salt
subclass of: inorganic salt
imported from: chebi.owl
formula: F2Sn
inchi: InChI=1S/2FH.Sn/h2*1H;/q;;+2/p-2
inchikey: ANOBYBYXJXCGBS-UHFFFAOYSA-L
mass: 156.707
monoisotopicmass: 157.899
smiles: [Sn](F)F
database_cross_reference: CAS:7783-47-3
database_cross_reference: Drug_Central:4273
has_obo_namespace: chebi_ontology
has_related_synonym: difluorostannylene
has_related_synonym: fluoristan
has_related_synonym: tin difluoride
id: CHEBI:135933
in_subset: 2 STAR

ceftobiprole medocaril
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C26H26N8O11S2
inchikey: HFTSMHTWUFCYMJ-YIOMYIDASA-N
mass: 690.665
monoisotopicmass: 690.116
database_cross_reference: CAS:376653-43-9
database_cross_reference: Drug_Central:4402
has_obo_namespace: chebi_ontology
has_related_synonym: BAL 9141
has_related_synonym: BAL 9141-000
has_related_synonym: BAL-9141
has_related_synonym: BAL5788
has_related_synonym: BAL9141
has_related_synonym: Ro 65-5788
has_related_synonym: ceftobiprole medocaril sodium
id: CHEBI:135968
in_subset: 2 STAR

fluoroethylcholine (18F)
type: Class
subclass of: cholines
imported from: chebi.owl
formula: C6H15FNO
inchi: InChI=1S/C6H15FNO/c1-8(2,4-3-7)5-6-9/h9H,3-6H2,1-2H3/q+1/i7-1
inchikey: HVTQGIFBNBMSGE-JZRMKITLSA-N
mass: 136.188
monoisotopicmass: 136.114
smiles: [N+](CCF)(CCO)(C)C
database_cross_reference: CAS:188709-02-6
database_cross_reference: Drug_Central:4551
has_obo_namespace: chebi_ontology
id: CHEBI:135988
in_subset: 2 STAR

hydroquinine
type: Class
subclass of: CHEBI_51323
imported from: chebi.owl
formula: C20H26N2O2
inchi: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
inchikey: LJOQGZACKSYWCH-WZBLMQSHSA-N
mass: 326.433
monoisotopicmass: 326.199
database_cross_reference: CAS:522-66-7
database_cross_reference: Drug_Central:4570
has_obo_namespace: chebi_ontology
has_related_synonym: dihydroquinine
id: CHEBI:135994
in_subset: 2 STAR

phosphatidylcholine (17:0/20:4)
type: Class
subclass of: CHEBI_72427
definition: A phosphatidylcholine 37:4 in which the fatty acyl groups at positions 1 and 2 are specified as C17:0 and C20:4 respectively.
imported from: chebi.owl
formula: C45H82NO8P
mass: 796.110
monoisotopicmass: 795.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:0/20:4)
id: CHEBI:136058
in_subset: 3 STAR

phosphatidylcholine (17:0/22:6)
type: Class
subclass of: phosphatidylcholine 39:6
definition: A phosphatidylcholine 39:6 in which the fatty acyl groups at positions 1 and 2 are specified as C17:0 and C22:6 respectively.
imported from: chebi.owl
formula: C47H82NO8P
mass: 820.131
monoisotopicmass: 819.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:0/22:6)
id: CHEBI:136059
in_subset: 3 STAR

phosphatidylcholine (17:1/18:1)
type: Class
subclass of: CHEBI_85766
definition: A phosphatidylcholine 35:2 in which the fatty acyl groups at positions 1 and 2 are specified as C17:1 and C18:1 respectively.
imported from: chebi.owl
formula: C43H82NO8P
mass: 772.088
monoisotopicmass: 771.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(17:1/18:1)
id: CHEBI:136060
in_subset: 3 STAR

phosphatidylcholine (17:1/18:2)
type: Class
subclass of: phosphatidylcholine 35:3
definition: A phosphatidylcholine 35:3 in which the fatty acyl groups at positions 1 and 2 are specified as C17:1 and C18:2 respectively.
imported from: chebi.owl
formula: C43H80NO8P
mass: 770.073
monoisotopicmass: 769.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
id: CHEBI:136062
in_subset: 3 STAR

phosphatidylcholine (18:0/18:2)
type: Class
subclass of: CHEBI_64433
definition: A phosphatidylcholine 36:2 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C18:2 respectively.
imported from: chebi.owl
formula: C44H84NO8P
mass: 786.115
monoisotopicmass: 785.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/18:2)
id: CHEBI:136063
in_subset: 3 STAR

phosphatidylcholine (18:0/20:3)
type: Class
subclass of: CHEBI_64446
definition: A phosphatidylcholine 38:3 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C20:3 respectively.
imported from: chebi.owl
formula: C46H86NO8P
mass: 812.152
monoisotopicmass: 811.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/20:3)
id: CHEBI:136064
in_subset: 3 STAR

phosphatidylcholine (18:0/20:4)
type: Class
subclass of: CHEBI_64526
definition: A phosphatidylcholine 38:4 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C20:4 respectively.
imported from: chebi.owl
formula: C46H84NO8P
mass: 810.137
monoisotopicmass: 809.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/20:4)
id: CHEBI:136066
in_subset: 3 STAR

phosphatidylcholine (18:0/22:3)
type: Class
subclass of: CHEBI_66863
definition: A phosphatidylcholine 40:3 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C22:3 respectively.
imported from: chebi.owl
formula: C48H90NO8P
mass: 840.206
monoisotopicmass: 839.640
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/22:3)
id: CHEBI:136068
in_subset: 3 STAR

phosphatidylcholine (18:0/22:4)
type: Class
subclass of: CHEBI_66862
definition: A phosphatidylcholine 40:4 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C22:4 respectively.
imported from: chebi.owl
formula: C48H88NO8P
mass: 838.190
monoisotopicmass: 837.625
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/22:4)
id: CHEBI:136069
in_subset: 3 STAR

phosphatidylcholine (18:0/22:6)
type: Class
subclass of: CHEBI_64431
definition: A phosphatidylcholine 40:6 in which the fatty acyl groups at positions 1 and 2 are specified as C18:0 and C22:6 respectively.
imported from: chebi.owl
formula: C48H84NO8P
mass: 834.158
monoisotopicmass: 833.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:0/22:6)
id: CHEBI:136070
in_subset: 3 STAR

phosphatidylcholine (18:1/18:2)
type: Class
subclass of: CHEBI_64523
definition: A phosphatidylcholine 36:3 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C18:2 respectively.
imported from: chebi.owl
formula: C44H82NO8P
mass: 784.099
monoisotopicmass: 783.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/18:2)
id: CHEBI:136071
in_subset: 3 STAR

phosphatidylcholine 37:2
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 37 carbons in total with 2 double bonds.
imported from: chebi.owl
formula: C45H86NO8P
mass: 800.142
monoisotopicmass: 799.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(37:2)
has_related_synonym: PC 37:2
has_related_synonym: PC(37:2)
has_related_synonym: phosphatidylcholine(37:2)
id: CHEBI:136072
in_subset: 3 STAR

phosphatidylcholine (18:1/19:1)
type: Class
subclass of: phosphatidylcholine 37:2
definition: A phosphatidylcholine 37:2 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C19:1 respectively.
imported from: chebi.owl
formula: C45H86NO8P
mass: 800.142
monoisotopicmass: 799.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/19:1)
id: CHEBI:136073
in_subset: 3 STAR

phosphatidylcholine (18:1/20:0)
type: Class
subclass of: CHEBI_66860
definition: A phosphatidylcholine 38:1 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C20:0 respectively.
imported from: chebi.owl
formula: C46H90NO8P
mass: 816.184
monoisotopicmass: 815.640
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/20:0)
id: CHEBI:136074
in_subset: 3 STAR

phosphatidylcholine (18:1/20:1)
type: Class
subclass of: CHEBI_66859
definition: A phosphatidylcholine 38:2 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C20:1 respectively.
imported from: chebi.owl
formula: C46H88NO8P
mass: 814.168
monoisotopicmass: 813.625
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/20:1)
id: CHEBI:136075
in_subset: 3 STAR

phosphatidylcholine (18:1/20:4)
type: Class
subclass of: CHEBI_64525
definition: A phosphatidylcholine 38:5 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C20:4 respectively.
imported from: chebi.owl
formula: C46H82NO8P
mass: 808.121
monoisotopicmass: 807.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/20:4)
id: CHEBI:136076
in_subset: 3 STAR

phosphatidylcholine (18:1/22:1)
type: Class
subclass of: CHEBI_66864
definition: A phosphatidylcholine 40:2 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C22:1 respectively.
imported from: chebi.owl
formula: C48H92NO8P
mass: 842.222
monoisotopicmass: 841.656
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/22:1)
id: CHEBI:136077
in_subset: 3 STAR

phosphatidylcholine (18:1/22:2)
type: Class
subclass of: CHEBI_66863
definition: A phosphatidylcholine 40:3 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C22:2 respectively.
imported from: chebi.owl
formula: C48H90NO8P
mass: 840.206
monoisotopicmass: 839.640
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/22:2)
id: CHEBI:136079
in_subset: 3 STAR

phosphatidylcholine (18:1/22:5)
type: Class
subclass of: CHEBI_64431
definition: A phosphatidylcholine 40:6 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C22:5 respectively.
imported from: chebi.owl
formula: C48H84NO8P
mass: 834.158
monoisotopicmass: 833.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/22:5)
id: CHEBI:136080
in_subset: 3 STAR

phosphatidylcholine (18:1/22:6)
type: Class
subclass of: CHEBI_64521
definition: A phosphatidylcholine 40:7 in which the fatty acyl groups at positions 1 and 2 are specified as C18:1 and C22:6 respectively.
imported from: chebi.owl
formula: C48H82NO8P
mass: 832.142
monoisotopicmass: 831.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:1/22:6)
id: CHEBI:136081
in_subset: 3 STAR

lysophosphatidylcholine (18:2/0:0)
type: Class
subclass of: CHEBI_64549
definition: A lysophosphatidylcholine 18:2 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C26H50NO7P
mass: 519.652
monoisotopicmass: 519.332
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)(*)=O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(18:2/0:0)
has_related_synonym: LysoPC(18:2/0:0)
has_related_synonym: PC(18:2/0:0)
id: CHEBI:136082
in_subset: 3 STAR

lysophosphatidylcholine (20:2/0:0)
type: Class
subclass of: CHEBI_67056
definition: A lysophosphatidylcholine 20:2 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C28H54NO7P
mass: 547.706
monoisotopicmass: 547.364
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)(*)=O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(20:2/0:0)
has_related_synonym: LysoPC(20:2/0:0)
has_related_synonym: PC(20:2/0:0)
id: CHEBI:136083
in_subset: 3 STAR

lysophosphatidylcholine (20:3/0:0)
type: Class
subclass of: CHEBI_64481
definition: A lysophosphatidylcholine 20:3 in which the acyl group is located at position 1.
imported from: chebi.owl
formula: C9H19NO7PR
mass: 284.224
monoisotopicmass: 284.090
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)(*)=O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(20:3/0:0)
has_related_synonym: LysoPC(20:3/0:0)
has_related_synonym: PC(20:3/0:0)
id: CHEBI:136084
in_subset: 3 STAR

phosphatidylcholine (18:2/18:2)
type: Class
subclass of: CHEBI_64520
definition: A phosphatidylcholine 36:4 in which the fatty acyl groups at positions 1 and 2 are both specified as C18:2.
imported from: chebi.owl
formula: C44H80NO8P
mass: 782.083
monoisotopicmass: 781.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/18:2)
id: CHEBI:136085
in_subset: 3 STAR

phosphatidylcholine (18:2/18:3)
type: Class
subclass of: CHEBI_64504
definition: A phosphatidylcholine 36:5 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C18:3 respectively.
imported from: chebi.owl
formula: C44H78NO8P
mass: 780.067
monoisotopicmass: 779.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/18:3)
id: CHEBI:136086
in_subset: 3 STAR

phosphatidylcholine (18:2/20:1)
type: Class
subclass of: CHEBI_64446
definition: A phosphatidylcholine 38:3 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C20:1 respectively.
imported from: chebi.owl
formula: C46H86NO8P
mass: 812.152
monoisotopicmass: 811.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/20:1)
id: CHEBI:136087
in_subset: 3 STAR

phosphatidylcholine (18:2/20:4)
type: Class
subclass of: CHEBI_64519
definition: A phosphatidylcholine 38:6 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C20:4 respectively.
imported from: chebi.owl
formula: C46H80NO8P
mass: 806.105
monoisotopicmass: 805.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/20:4)
id: CHEBI:136088
in_subset: 3 STAR

phosphatidylcholine (18:2/20:5)
type: Class
subclass of: CHEBI_64498
definition: A phosphatidylcholine 38:7 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C20:5 respectively.
imported from: chebi.owl
formula: C46H78NO8P
mass: 804.089
monoisotopicmass: 803.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/20:5)
id: CHEBI:136089
in_subset: 3 STAR

phosphatidylcholine (18:2/22:4)
type: Class
subclass of: CHEBI_64431
definition: A phosphatidylcholine 40:6 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C22:4 respectively.
imported from: chebi.owl
formula: C48H84NO8P
mass: 834.158
monoisotopicmass: 833.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/22:4)
id: CHEBI:136090
in_subset: 3 STAR

phosphatidylcholine (18:2/22:6)
type: Class
subclass of: CHEBI_85851
definition: A phosphatidylcholine 40:8 in which the fatty acyl groups at positions 1 and 2 are specified as C18:2 and C22:6 respectively.
imported from: chebi.owl
formula: C48H80NO8P
mass: 830.126
monoisotopicmass: 829.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:2/22:6)
id: CHEBI:136091
in_subset: 3 STAR

phosphatidylcholine (18:3/22:6)
type: Class
subclass of: CHEBI_85850
definition: A phosphatidylcholine 40:9 in which the fatty acyl groups at positions 1 and 2 are specified as C18:3 and C22:6 respectively.
imported from: chebi.owl
formula: C48H78NO8P
mass: 828.110
monoisotopicmass: 827.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(18:3/22:6)
id: CHEBI:136092
in_subset: 3 STAR

phosphatidylcholine (20:0/20:5)
type: Class
subclass of: CHEBI_64524
definition: A phosphatidylcholine 40:5 in which the fatty acyl groups at positions 1 and 2 are specified as C20:0 and C20:5 respectively.
imported from: chebi.owl
formula: C48H86NO8P
mass: 836.174
monoisotopicmass: 835.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:0/20:5)
id: CHEBI:136093
in_subset: 3 STAR

phosphatidylcholine (20:1/20:4)
type: Class
subclass of: CHEBI_64524
definition: A phosphatidylcholine 40:5 in which the fatty acyl groups at positions 1 and 2 are specified as C20:1 and C20:4 respectively.
imported from: chebi.owl
formula: C48H86NO8P
mass: 836.174
monoisotopicmass: 835.609
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:1/20:4)
id: CHEBI:136094
in_subset: 3 STAR

phosphatidylcholine (20:2/20:4)
type: Class
subclass of: CHEBI_64431
definition: A phosphatidylcholine 40:6 in which the fatty acyl groups at positions 1 and 2 are specified as C20:2 and C20:4 respectively.
imported from: chebi.owl
formula: C48H84NO8P
mass: 834.158
monoisotopicmass: 833.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:2/20:4)
id: CHEBI:136095
in_subset: 3 STAR

phosphatidylcholine (20:2/22:6)
type: Class
subclass of: CHEBI_85770
definition: A phosphatidylcholine 42:8 in which the fatty acyl groups at positions 1 and 2 are specified as C20:2 and C22:6 respectively.
imported from: chebi.owl
formula: C50H84NO8P
mass: 858.180
monoisotopicmass: 857.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:2/22:6)
id: CHEBI:136096
in_subset: 3 STAR

phosphatidylcholine (20:3/20:4)
type: Class
subclass of: CHEBI_64521
definition: A phosphatidylcholine 40:7 in which the fatty acyl groups at positions 1 and 2 are specified as C20:3 and C20:4 respectively.
imported from: chebi.owl
formula: C48H82NO8P
mass: 832.142
monoisotopicmass: 831.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:3/20:4)
id: CHEBI:136098
in_subset: 3 STAR

phosphatidylcholine 42:9
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 42 carbons in total with 9 double bonds.
imported from: chebi.owl
formula: C50H82NO8P
mass: 856.164
monoisotopicmass: 855.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(42:9)
has_related_synonym: PC 42:9
has_related_synonym: PC(42:9)
has_related_synonym: phosphatidylcholine(42:9)
id: CHEBI:136099
in_subset: 3 STAR

phosphatidylcholine (20:3/22:6)
type: Class
subclass of: phosphatidylcholine 42:9
definition: A phosphatidylcholine 42:9 in which the fatty acyl groups at positions 1 and 2 are specified as C20:3 and C22:6 respectively.
imported from: chebi.owl
formula: C50H82NO8P
mass: 856.164
monoisotopicmass: 855.578
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:3/22:6)
id: CHEBI:136100
in_subset: 3 STAR

phosphatidylcholine (20:4/20:4)
type: Class
subclass of: CHEBI_85851
definition: A phosphatidylcholine 40:8 in which the fatty acyl groups at positions 1 and 2 are both specified as C20:4.
imported from: chebi.owl
formula: C48H80NO8P
mass: 830.126
monoisotopicmass: 829.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:4/20:4)
id: CHEBI:136101
in_subset: 3 STAR

phosphatidylcholine (20:4/20:5)
type: Class
subclass of: CHEBI_85850
definition: A phosphatidylcholine 40:9 in which the fatty acyl groups at positions 1 and 2 are specified as C20:4 and C20:5 respectively.
imported from: chebi.owl
formula: C48H78NO8P
mass: 828.110
monoisotopicmass: 827.547
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:4/20:5)
id: CHEBI:136102
in_subset: 3 STAR

phosphatidylcholine (20:4/22:1)
type: Class
subclass of: CHEBI_66966
definition: A phosphatidylcholine 42:5 in which the fatty acyl groups at positions 1 and 2 are specified as C20:4 and C22:1 respectively.
imported from: chebi.owl
formula: C50H90NO8P
mass: 864.227
monoisotopicmass: 863.640
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:4/22:1)
id: CHEBI:136103
in_subset: 3 STAR

phosphatidylcholine (20:4/22:6)
type: Class
subclass of: CHEBI_85769
definition: A phosphatidylcholine 42:10 in which the fatty acyl groups at positions 1 and 2 are specified as C20:4 and C22:6 respectively.
imported from: chebi.owl
formula: C50H80NO8P
mass: 854.148
monoisotopicmass: 853.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:4/22:6)
id: CHEBI:136104
in_subset: 3 STAR

1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_65215
definition: A 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the 2-alkyl moiety can be any alk-1-enyl group.
imported from: chebi.owl
formula: C11H20NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: P(OC[C@@H](COC(*)=O)O/C=C/*)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: 1-acyl-2-alkenyl-sn-glycero-3-phosphocholine
id: CHEBI:136108
in_subset: 3 STAR

phosphatidylcholine (20:4/P-18:1)
type: Class
subclass of: 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
definition: A 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine in which the acyl group contains 20 carbons and 4 double bonds while the alk-1-enyl group contains 18 carbons with 1 additional double bond.
imported from: chebi.owl
formula: C46H82NO7P
mass: 792.121
monoisotopicmass: 791.583
smiles: P(OC[C@@H](COC(*)=O)O/C=C/*)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(20:4/P-18:1)
id: CHEBI:136109
in_subset: 3 STAR

phosphatidylcholine 44:10
type: Class
subclass of: CHEBI_57643
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 44 carbons in total with 10 double bonds.
imported from: chebi.owl
formula: C52H84NO8P
mass: 882.201
monoisotopicmass: 881.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(44:10)
has_related_synonym: PC 44:10
has_related_synonym: PC(44:10)
has_related_synonym: phosphatidylcholine(44:10)
id: CHEBI:136111
in_subset: 3 STAR

phosphatidylcholine (22:4/22:6)
type: Class
subclass of: phosphatidylcholine 44:10
definition: A phosphatidylcholine 44:10 in which the fatty acyl groups at positions 1 and 2 are specified as C22:4 and C22:6 respectively.
imported from: chebi.owl
formula: C52H84NO8P
mass: 882.201
monoisotopicmass: 881.593
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(22:4/22:6)
id: CHEBI:136114
in_subset: 3 STAR

phosphatidylcholine (22:6/22:6)
type: Class
subclass of: phosphatidylcholine 44:12
definition: A phosphatidylcholine 44:12 in which the fatty acyl groups at positions 1 and 2 are both specified as C22:6.
imported from: chebi.owl
formula: C52H80NO8P
mass: 878.169
monoisotopicmass: 877.562
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(22:6/22:6)
id: CHEBI:136116
in_subset: 3 STAR

phosphatidylcholine (O-16:0/18:1)
type: Class
subclass of: CHEBI_36702
subclass of: CHEBI_67076
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl group contains 18 carbons and 1 double bond while the alkyl group contains 16 carbons and is fully saturated.
imported from: chebi.owl
formula: C42H84NO7P
mass: 746.094
monoisotopicmass: 745.599
smiles: P(OC[C@@H](CO*)OC(*)=O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-16:0/18:1)
has_related_synonym: phosphatidylcholine O-16:0/18:1
id: CHEBI:136119
in_subset: 3 STAR

lysophosphatidylcholine (O-18:1/0:0)
type: Class
subclass of: 1-alkyl-sn-glycero-3-phosphocholine
subclass of: CHEBI_64591
definition: A lysophosphatidylcholine O-18:1 in which the alkyl group is located at position 1.
imported from: chebi.owl
formula: C26H54NO6P
mass: 507.685
monoisotopicmass: 507.369
smiles: [C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(O-18:1/0:0)
id: CHEBI:136120
in_subset: 3 STAR

phosphatidylcholine (O-16:1/18:2)
type: Class
subclass of: CHEBI_36702
subclass of: CHEBI_64541
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl group contains 18 carbons and 2 double bonds while the alkyl group contains 16 carbons and 1 double bond.
imported from: chebi.owl
formula: C42H80NO7P
mass: 742.062
monoisotopicmass: 741.567
smiles: P(OC[C@@H](CO*)OC(*)=O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-16:1/18:2)
id: CHEBI:136121
in_subset: 3 STAR

phosphatidylcholine (O-16:1/20:4)
type: Class
subclass of: CHEBI_36702
subclass of: CHEBI_64540
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl group contains 20 carbons and 4 double bonds while the alkyl group contains 16 carbons and 1 double bond.
imported from: chebi.owl
formula: C9H18NO7PR2
mass: 283.216
monoisotopicmass: 283.082
smiles: P(OC[C@@H](CO*)OC(*)=O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-16:1/20:4)
id: CHEBI:136122
in_subset: 3 STAR

phosphatidylcholine (O-18:1/20:4)
type: Class
subclass of: CHEBI_36702
subclass of: CHEBI_64445
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl group contains 20 carbons and 4 double bonds while the alkyl group contains 18 carbons and 1 double bond.
imported from: chebi.owl
formula: C46H84NO7P
mass: 794.137
monoisotopicmass: 793.599
smiles: P(OC[C@@H](CO*)OC(*)=O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC(O-18:1/20:4)
id: CHEBI:136123
in_subset: 3 STAR

lysophosphatidylcholine P-18:1
type: Class
subclass of: CHEBI_64590
subclass of: CHEBI_76170
definition: A monoalkyl-sn-glycero-3-phosphocholine in which the alkyl group is a 1-alkenyl group containing 18 carbons and 1 additional double bond.
imported from: chebi.owl
formula: C26H52NO6P
mass: 505.669
monoisotopicmass: 505.353
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho P-18:1
has_related_synonym: GPCho(P-18:1)
has_related_synonym: LPC P-18:1
has_related_synonym: LPC(P-18:1)
has_related_synonym: lysoPC P-18:1
has_related_synonym: lysoPC(P-18:1)
has_related_synonym: lysophosphatidylcholine(P-18:1)
id: CHEBI:136124
in_subset: 3 STAR

lysophosphatidylcholine (P-18:1/0:0)
type: Class
subclass of: lysophosphatidylcholine P-18:1
subclass of: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
definition: A lysophosphatidylcholine P-18:1 in which the alkenyl group is located at position 1.
imported from: chebi.owl
formula: C26H52NO6P
mass: 505.669
monoisotopicmass: 505.353
smiles: P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC(P-18:1/0:0)
has_related_synonym: PC(P-18:1/0:0)
id: CHEBI:136125
in_subset: 3 STAR

phosphatidylcholine P-32:1
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups contain a total of 32 carbon atoms with 1 additional double bond.
imported from: chebi.owl
formula: C40H78NO7P
mass: 716.025
monoisotopicmass: 715.552
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-32:1)
has_related_synonym: PC P-32:1
has_related_synonym: PC(P-32:1)
has_related_synonym: Phosphatidylcholine(P-32:1)
id: CHEBI:136126
in_subset: 3 STAR

phosphatidylcholine (P-16:0/16:1)
type: Class
subclass of: phosphatidylcholine P-32:1
definition: A phosphatidylcholine P-32:1 in which the 1-alk-1-enyl group contains 16 carbons and no additional double bonds while the 2-acyl group contains 16 carbons and 1 double bond.
imported from: chebi.owl
formula: C40H78NO7P
mass: 716.025
monoisotopicmass: 715.552
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-16:0/16:1)
id: CHEBI:136127
in_subset: 3 STAR

phosphatidylcholine P-34:1
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups contain a total of 34 carbon atoms with 1 additional double bond.
imported from: chebi.owl
formula: C42H82NO7P
mass: 744.078
monoisotopicmass: 743.583
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-34:1)
has_related_synonym: PC P-34:1
has_related_synonym: PC(P-34:1)
has_related_synonym: Phosphatidylcholine(P-34:1)
id: CHEBI:136129
in_subset: 3 STAR

phosphatidylcholine P-34:3
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups contain a total of 34 carbon atoms with 3 additional double bonds.
imported from: chebi.owl
formula: C42H78NO7P
mass: 740.047
monoisotopicmass: 739.552
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-34:3)
has_related_synonym: PC P-34:3
has_related_synonym: PC(P-34:3)
has_related_synonym: Phosphatidylcholine(P-34:3)
id: CHEBI:136130
in_subset: 3 STAR

phosphatidylcholine P-36:1
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups contain a total of 36 carbon atoms with 1 additional double bond.
imported from: chebi.owl
formula: C44H86NO7P
mass: 772.132
monoisotopicmass: 771.614
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-36:1)
has_related_synonym: PC P-36:1
has_related_synonym: PC(P-36:1)
has_related_synonym: Phosphatidylcholine(P-36:1)
id: CHEBI:136131
in_subset: 3 STAR

phosphatidylcholine P-40:6
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
definition: A 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups contain a total of 40 carbon atoms with 6 additional double bonds.
imported from: chebi.owl
formula: C48H84NO7P
mass: 818.159
monoisotopicmass: 817.599
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(P-40:6)
has_related_synonym: PC P-40:6
has_related_synonym: PC(P-40:6)
has_related_synonym: Phosphatidylcholine(P-40:6)
id: CHEBI:136132
in_subset: 3 STAR

phosphatidylcholine (P-16:0/18:1)
type: Class
subclass of: phosphatidylcholine P-34:1
definition: A phosphatidylcholine P-34:1 in which the 1-alk-1-enyl group contains 16 carbons and no additional double bonds while the 2-acyl group contains 18 carbons and 1 double bond.
imported from: chebi.owl
formula: C42H82NO7P
mass: 744.078
monoisotopicmass: 743.583
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-16:0/18:1)
id: CHEBI:136133
in_subset: 3 STAR

phosphatidylcholine (P-16:0/18:3)
type: Class
subclass of: phosphatidylcholine P-34:3
definition: A phosphatidylcholine P-34:3 in which the 1-alk-1-enyl group contains 16 carbons and no additional double bonds while the 2-acyl group contains 18 carbons and 3 double bonds.
imported from: chebi.owl
formula: C42H78NO7P
mass: 740.047
monoisotopicmass: 739.552
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-16:0/18:3)
id: CHEBI:136134
in_subset: 3 STAR

phosphatidylcholine (P-16:0/20:4)
type: Class
subclass of: phosphatidylcholine P-36:4
definition: A phosphatidylcholine P-36:4 in which the 1-alk-1-enyl group contains 16 carbons and no additional double bonds while the 2-acyl group contains 20 carbons and 4 double bonds.
imported from: chebi.owl
formula: C44H80NO7P
mass: 766.084
monoisotopicmass: 765.567
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-16:0/20:4)
id: CHEBI:136135
in_subset: 3 STAR

phosphatidylcholine (P-16:0/22:6)
type: Class
subclass of: phosphatidylcholine P-38:6
definition: A phosphatidylcholine P-38:6 in which the 1-alk-1-enyl group contains 16 carbons and no additional double bonds while the 2-acyl group contains 22 carbons and 6 double bonds.
imported from: chebi.owl
formula: C46H80NO7P
mass: 790.105
monoisotopicmass: 789.567
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-16:0/22:6)
id: CHEBI:136136
in_subset: 3 STAR

phosphatidylcholine (P-18:0/18:1)
type: Class
subclass of: phosphatidylcholine P-36:1
definition: A phosphatidylcholine P-36:1 in which the 1-alk-1-enyl group contains 18 carbons and no additional double bonds while the 2-acyl group contains 18 carbons and 1 double bond.
imported from: chebi.owl
formula: C44H86NO7P
mass: 772.132
monoisotopicmass: 771.614
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-18:0/18:1)
id: CHEBI:136137
in_subset: 3 STAR

phosphatidylcholine (P-18:0/22:6)
type: Class
subclass of: phosphatidylcholine P-40:6
definition: A phosphatidylcholine P-40:6 in which the 1-alk-1-enyl group contains 18 carbons and no additional double bonds while the 2-acyl group contains 22 carbons and 6 double bonds.
imported from: chebi.owl
formula: C48H84NO7P
mass: 818.159
monoisotopicmass: 817.599
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC(P-18:0/22:6)
id: CHEBI:136138
in_subset: 3 STAR

N-(heptadecanoyl)hexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_64585
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32365
definition: A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C38H77N2O6P
inchi: InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
inchikey: CGMZWBZSOINWHL-YPDYIYJKSA-N
mass: 689.003
monoisotopicmass: 688.552
database_cross_reference: LIPID_MAPS_instance:LMSP03010037
has_exact_synonym: (2S,3R,4E)-2-(heptadecanoylamino)-3-hydroxyhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-(heptadecanoyl)hexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d16:1/17:0)
has_related_synonym: sphingomyelin d16:1/17:0
id: CHEBI:136272
in_subset: 3 STAR

N-(octadecanoyl)hexadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72514
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C39H79N2O6P
inchikey: OQCPQFVKIYWGRP-GWQJGLRPSA-N
mass: 703.030
monoisotopicmass: 702.568
database_cross_reference: LIPID_MAPS_instance:LMSP03010042
database_cross_reference: Reaxys:20856792
has_exact_synonym: (2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-(octadecanoyl)hexadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d16:1/18:0)
has_related_synonym: sphingomyelin d16:1/18:0
id: CHEBI:136273
in_subset: 3 STAR

N-(docosanoyl)heptadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_85761
subclass of: Restriction
  on property: has functional parent
  some values from: behenic acid
definition: A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C44H89N2O6P
inchikey: BEHLQMQPYDCEFC-QVDCKBILSA-N
mass: 773.163
monoisotopicmass: 772.646
database_cross_reference: LIPID_MAPS_instance:LMSP03010066
database_cross_reference: Reaxys:20856796
has_exact_synonym: (2S,3R,4E)-2-(docosanoylamino)-3-hydroxyheptadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-(docosanoyl)heptadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d17:1/22:0)
has_related_synonym: sphingomyelin d17:1/22:0
id: CHEBI:136275
in_subset: 3 STAR

N-(tetracosenoyl)heptadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_85762
definition: A sphingomyelin 41:2 obtained by formal condensation of the carboxy group of any tetracosenoic acid with the amino group of hexadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C46H91N2O6P
mass: 799.200
monoisotopicmass: 798.661
has_obo_namespace: chebi_ontology
has_related_synonym: N-(tetracosenoyl)heptadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d17:1/24:1)
has_related_synonym: sphingomyelin d17:1/24:1
id: CHEBI:136276
in_subset: 3 STAR

N-octadecenoylsphinganine-1-phosphocholine
type: Class
subclass of: CHEBI_67090
subclass of: CHEBI_72518
definition: An N-acylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of any octadecenoic acid with the amino group of sphinganine-1-phosphocholine.
imported from: chebi.owl
formula: C41H83N2O6P
mass: 731.083
monoisotopicmass: 730.599
has_obo_namespace: chebi_ontology
has_related_synonym: C18:1DH Sphingomyelin
has_related_synonym: SM(d18:0/18:1)
has_related_synonym: sphingomyelin d18:0/18:1
id: CHEBI:136277
in_subset: 3 STAR

N-tetradecanoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72510
subclass of: Restriction
  on property: has functional parent
  some values from: tetracosanoic acid
definition: A sphingomyelin 32:2 obtained by formal condensation of the carboxy group of tetradecanoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C37H73N2O6P
mass: 672.961
monoisotopicmass: 672.521
smiles: C(CCCCCCCCCCC)CC(=O)N[C@H]([C@@H](/C=C/*)O)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/14:0)
has_related_synonym: sphingomyelin d18:2/14:0
id: CHEBI:136278
in_subset: 3 STAR

N-pentadecanoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_85814
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32365
definition: A sphingomyelin 33:2 obtained by formal condensation of the carboxy group of pentadecanoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C38H75N2O6P
mass: 686.987
monoisotopicmass: 686.536
smiles: C(CCCCCCCCCCCC)CC(=O)N[C@H]([C@@H](/C=C/*)O)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/15:0)
has_related_synonym: sphingomyelin d18:2/15:0
id: CHEBI:136279
in_subset: 3 STAR

N-hexadecanoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_64587
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A sphingomyelin 34:2 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C39H77N2O6P
mass: 701.014
monoisotopicmass: 700.552
smiles: C(CCCCCCCCCCCCC)CC(=O)N[C@H]([C@@H](/C=C/*)O)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/16:0)
has_related_synonym: sphingomyelin d18:2/16:0
id: CHEBI:136280
in_subset: 3 STAR

N-octadecanoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72519
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A sphingomyelin 36:2 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C41H81N2O6P
mass: 729.067
monoisotopicmass: 728.583
smiles: C(CCCCCCCCCCCCCCC)CC(=O)N[C@H]([C@@H](/C=C/*)O)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/18:0)
has_related_synonym: sphingomyelin d18:2/18:0
id: CHEBI:136281
in_subset: 3 STAR

N-tricosanoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_85762
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42394
definition: A sphingomyelin 41:2 obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C46H91N2O6P
mass: 799.200
monoisotopicmass: 798.661
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/23:0)
has_related_synonym: sphingomyelin d18:2/23:0
id: CHEBI:136283
in_subset: 3 STAR

N-tetracosenoylsphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72535
definition: A sphingomyelin 42:3 obtained by formal condensation of the carboxy group of any tetracosenoic acid with the amino group of any sphingadienine-1-phosphocholine.
imported from: chebi.owl
formula: C11H21N2O6PR2
mass: 308.268
monoisotopicmass: 308.114
smiles: *\C=C\[C@@H](O)[C@@H](NC(*)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/24:1)
has_related_synonym: sphingomyelin d18:2/24:1
id: CHEBI:136284
in_subset: 3 STAR

N-(heptadecenoyl)nonadecasphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_72519
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_36001
definition: A sphingomyelin 36:2 obtained by formal condensation of the carboxy group of any heptadecenoic acid with the amino group of nonadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C41H81N2O6P
mass: 729.067
monoisotopicmass: 728.583
has_obo_namespace: chebi_ontology
has_related_synonym: N-(heptadecenoyl)nonadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d19:1/17:1)
has_related_synonym: sphingomyelin d19:1/17:1
id: CHEBI:136287
in_subset: 3 STAR

sphingomyelin 43:2
type: Class
subclass of: CHEBI_64583
definition: A sphingomyelin in which the total number of carbons in the sphingoid base and fatty acyl groups is 43 with 2 double bonds.
imported from: chebi.owl
formula: C48H95N2O6P
mass: 827.253
monoisotopicmass: 826.693
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_exact_synonym: sphingomyelin 43:2
has_obo_namespace: chebi_ontology
has_related_synonym: SM 43:2
has_related_synonym: SM(43:2)
has_related_synonym: sphingomyelin(43:2)
id: CHEBI:136288
in_subset: 3 STAR

N-(tetracosenoyl)nonadecasphingosine-1-phosphocholine
type: Class
subclass of: sphingomyelin 43:2
definition: A sphingomyelin 43:2 obtained by formal condensation of the carboxy group of any tetracosenoic acid with the amino group of nonadecasphingosine-1-phosphocholine.
imported from: chebi.owl
formula: C48H95N2O6P
mass: 827.253
monoisotopicmass: 826.693
has_obo_namespace: chebi_ontology
has_related_synonym: N-(tetracosenoyl)nonadecasphing-4-enine-1-phosphocholine
has_related_synonym: SM(d19:1/24:1)
has_related_synonym: sphingomyelin d19:1/24:1
id: CHEBI:136289
in_subset: 3 STAR

N-tetracosanoyl-sphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72534
imported from: chebi.owl
formula: C47H93N2O6P
mass: 631.889
monoisotopicmass: 631.481
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/24:0)
has_related_synonym: sphingomyelin d18:2/24:0
id: CHEBI:136362
in_subset: 1 STAR

PC(O-18:1(11Z)/0:0)
type: Class
subclass of: CHEBI_64591
imported from: chebi.owl
formula: C26H54NO6P
inchikey: HEEMBWYZIJABCR-ZXAYODBVSA-N
mass: 507.685
monoisotopicmass: 507.369
smiles: [C@](COCCCCCCCCCC/C=C\CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01060034
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine
id: CHEBI:136371
in_subset: 1 STAR

1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine
type: Class
subclass of: CHEBI_72807
imported from: chebi.owl
formula: C46H80NO6P
inchi: InChI=1S/C46H80NO6P/c1-47(2,3)24-27-52-54(48,49)53-31-34(30-50-25-12-9-7-11-15-33-17-19-40-42(29-33)46-38-23-21-36(38)44(40)46)51-26-13-8-5-4-6-10-14-32-16-18-39-41(28-32)45-37-22-20-35(37)43(39)45/h32-46H,4-31H2,1-3H3/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1
inchikey: QQEHCXNZXKPTRM-NRVURWKZSA-N
mass: 774.106
monoisotopicmass: 773.572
database_cross_reference: LIPID_MAPS_instance:LMGP01040090
has_obo_namespace: chebi_ontology
id: CHEBI:136374
in_subset: 1 STAR

phosphatidylcholine 35:5
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C43H76NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho 35:5
has_related_synonym: GPCho(35:5)
has_related_synonym: PC 35:5
has_related_synonym: PC(35:5)
has_related_synonym: Phosphatidylcholine(35:5)
id: CHEBI:136376
in_subset: 1 STAR

PC(15:1/20:4)
type: Class
subclass of: phosphatidylcholine 35:5
imported from: chebi.owl
formula: C43H76NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecenoyl-2-eicosatetraenoyl-glycero-3-phosphocholine
id: CHEBI:136377
in_subset: 1 STAR

PC(17:1/20:4)
type: Class
subclass of: CHEBI_85767
imported from: chebi.owl
formula: C45H80NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptadecenoyl-2-eicosatetraenoyl-glycero-3-phosphocholine
id: CHEBI:136378
in_subset: 1 STAR

PC(18:2/18:1)
type: Class
subclass of: CHEBI_64523
imported from: chebi.owl
formula: C44H82NO7P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: 1-octadecadienoyl-2-octadecenoyl-glycero-3-phosphocholine
id: CHEBI:136379
in_subset: 1 STAR

PC(O-16:0/22:6)
type: Class
subclass of: CHEBI_64536
imported from: chebi.owl
formula: C46H82NO7P
mass: 508.650
monoisotopicmass: 508.340
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine
id: CHEBI:136380
in_subset: 1 STAR

PC(O-20:0/18:2(9Z,12Z))
type: Class
subclass of: CHEBI_67069
imported from: chebi.owl
formula: C46H90NO7P
inchikey: KSVCHPBKMOYADU-KDVWGDQKSA-N
mass: 800.185
monoisotopicmass: 799.645
database_cross_reference: LIPID_MAPS_instance:LMGP01020228
has_obo_namespace: chebi_ontology
has_related_synonym: 1-eicosyl-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine
id: CHEBI:136381
in_subset: 1 STAR

SM(d18:2/21:0)
type: Class
subclass of: CHEBI_85760
imported from: chebi.owl
formula: C44H89N2O6P
mass: 589.809
monoisotopicmass: 589.435
has_obo_namespace: chebi_ontology
has_related_synonym: N-heneicosanoyl-sphingadienine-1-phosphocholine
id: CHEBI:136387
in_subset: 1 STAR

SM(d18:2/22:0)
type: Class
subclass of: CHEBI_72529
imported from: chebi.owl
formula: C45H91N2O6P
mass: 603.835
monoisotopicmass: 603.450
has_obo_namespace: chebi_ontology
has_related_synonym: N-docosanoyl-sphingadienine-1-phosphocholine
id: CHEBI:136388
in_subset: 1 STAR

N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-)
type: Class
subclass of: N-acetylneuraminates
definition: An N-acetylneuraminate obtained by deprotonation of the carboxy group of any N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside
imported from: chebi.owl
formula: C17H27NO14R
mass: 469.395
monoisotopicmass: 469.143
database_cross_reference: MetaCyc:ALPHA-N-ACETYLNEURAMINYL-26-BETA-D-GALA
has_obo_namespace: chebi_ontology
has_related_synonym: an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl derivative
id: CHEBI:136398
in_subset: 3 STAR

glycol
type: Class
subclass of: diol
definition: A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent.
imported from: chebi.owl
has_exact_synonym: glycols
has_obo_namespace: chebi_ontology
has_related_synonym: Glykol
has_related_synonym: a glycol
id: CHEBI:13643
in_subset: 3 STAR

[3)-beta-D-Glcp-(1->]5
type: Class
subclass of: CHEBI_37671
definition: A (1->3)-beta-D-glucan consisting of five D-glucosyl residues linked in a linear sequence.
imported from: chebi.owl
formula: C30H52O26
inchi: InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1
inchikey: UUQINGLDFWYORW-RJVMBZMCSA-N
mass: 828.720
monoisotopicmass: 828.275
database_cross_reference: PMID:15911303
database_cross_reference: PMID:27562783
database_cross_reference: PMID:8087808
database_cross_reference: Reaxys:7067964
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc
has_related_synonym: beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp
has_related_synonym: beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc
has_related_synonym: betaGlc-(1,3)-betaGlc-(1,3)-betaGlc-(1,3)-betaGlc-(1,3)-betaGlc
has_related_synonym: laminarapentaose
id: CHEBI:136431
in_subset: 3 STAR

2-hydroxy-(indol-3-yl)acetate
type: Class
subclass of: CHEBI_38468
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-hydroxy-(indol-3-yl)acetic acid
definition: An indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole.
imported from: chebi.owl
inchi: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)/p-1
inchikey: CBECDMSAFNHLHY-UHFFFAOYSA-M
smiles: C=1C=CC=C2NC(=C(C12)CC(=O)[O-])O
database_cross_reference: MetaCyc:CPD-15555
database_cross_reference: PMID:23881445
has_exact_synonym: (2-hydroxy-1H-indol-3-yl)acetate
has_obo_namespace: chebi_ontology
has_related_synonym: (2-hydroxy-1H-indol-3-yl)acetate
id: CHEBI:136436
in_subset: 3 STAR

3,4-bis(7-chloroindol-3-yl)-2,5-diiminohexanedioic acid
type: Class
subclass of: imine
subclass of: CHEBI_35692
subclass of: CHEBI_52508
definition: A member of the class of indoles obtained by dimerisation of 2-imino-3-(7-chloroindol-3-yl)propanoic acid.
imported from: chebi.owl
formula: C22H16Cl2N4O4
inchikey: OKDJEEBLFWDDQL-UHFFFAOYSA-N
mass: 471.294
monoisotopicmass: 470.055
database_cross_reference: PMID:17176066
has_exact_synonym: 3,4-bis(7-chloro-1H-indol-3-yl)-2,5-diiminohexanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 7-chloroindole-3-pyruvate imine dimer
id: CHEBI:136437
in_subset: 3 STAR

poly[(1->4)-beta-D-glucosyl]-(1->4)-D-glucono-1,5-lactone
type: Class
subclass of: beta-D-glucan
subclass of: Restriction
  on property: has functional parent
  some values from: (1->4)-beta-D-glucan
definition: A beta-D-glucan consisting of a poly[(1->4)-beta-D-glucosyl] chain attached at position 4 of D-glucono-1,5-lactone via a glycosidic linkage.
imported from: chebi.owl
formula: (C6H10O4)n.C6H10O7
mass: 0.0
monoisotopicmass: 0.0
database_cross_reference: PMID:22004347
database_cross_reference: PMID:22188218
has_exact_synonym: poly[(1->4)-beta-D-glucosyl]-(1->4)-D-glucono-1,5-lactone
has_obo_namespace: chebi_ontology
id: CHEBI:136504
in_subset: 3 STAR

4-dehydro-beta-D-glucosyl-poly[(1->4)-beta-D-glucosyl]
type: Class
subclass of: beta-D-glucan
definition: A beta-D-glucan consisting of (1->4)-beta-D-glucan in which the residue at the non-reducing end has undergone formal dehyderogenation resulting on conversion of the hydroxy group at position 4 to the corresponding ketone.
imported from: chebi.owl
formula: (C6H10O4)n.C6H10O7
mass: 0.0
monoisotopicmass: 0.0
database_cross_reference: PMID:22188218
database_cross_reference: PMID:26178376
has_exact_synonym: 4-dehydro-beta-D-glucosyl-poly[(1->4)-beta-D-glucosyl]
has_obo_namespace: chebi_ontology
id: CHEBI:136506
in_subset: 3 STAR

2-hydroxy-(indol-3-yl)acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: CHEBI_84729
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-hydroxy-(indol-3-yl)acetate
subclass of: Restriction
  on property: is tautomer of
  some values from: 2-oxindole-3-acetic acid
definition: A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. This is a very minor tautomer; the major tautomer is the corresponding oxindole.
imported from: chebi.owl
formula: C10H9NO3
inchi: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)
inchikey: CBECDMSAFNHLHY-UHFFFAOYSA-N
mass: 191.184
monoisotopicmass: 191.058
smiles: C=1C=CC=C2NC(=C(C12)CC(O)=O)O
database_cross_reference: PMID:23881445
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxy-IAA
has_related_synonym: 2-hydroxy-indoleacetic acid
id: CHEBI:136581
in_subset: 3 STAR

pivaloyloxymethyl ester
type: Class
subclass of: CHEBI_50784
subclass of: CHEBI_59769
definition: A acetal obtained from a carboxylic acid by replacement of the hydrogen attached to the carboxy group by a pivaloyloxymethyl group.
imported from: chebi.owl
formula: C7H11O4R
mass: 159.160
monoisotopicmass: 159.066
smiles: C(=O)(*)OCOC(C(C)(C)C)=O
has_exact_synonym: [(2,2-dimethylpropanoyl)oxy]methyl ester
has_exact_synonym: [(2,2-dimethylpropanoyl)oxy]methyl esters
has_exact_synonym: methylacetyloxymethyl esters
has_exact_synonym: trimethylacetyloxymethyl ester
has_obo_namespace: chebi_ontology
has_related_synonym: POM ester
has_related_synonym: POM esters
has_related_synonym: pivaloyloxymethyl esters
has_related_synonym: pivolxil ester
has_related_synonym: pivolxil esters
id: CHEBI:136685
in_subset: 3 STAR

2-sulfenohercynine
type: Class
subclass of: amino-acid betaine
subclass of: CHEBI_51334
subclass of: CHEBI_84076
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4828
definition: A L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group.
imported from: chebi.owl
formula: C9H15N3O3S
inchi: InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
inchikey: ZLPHHLCGSBYNCO-ZETCQYMHSA-N
mass: 245.300
monoisotopicmass: 245.083
smiles: C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO
has_exact_synonym: 2-sulfenohercynine
has_obo_namespace: chebi_ontology
has_related_synonym: ergothioneine sulfenate
id: CHEBI:136834
in_subset: 3 STAR

pyrrolopurine
type: Class
subclass of: organic heterotricyclic compound
subclass of: CHEBI_38101
definition: Any organic heterotricyclic compound with a skeleton consisting of a pyrrole ring fused to a purine ring system.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrrolopurines
id: CHEBI:136861
in_subset: 3 STAR

CHEBI_136898
type: Class
subclass of: methyl glycoside
subclass of: CHEBI_63563
definition: A methyl glycoside in which the glycosyl moiety consists of three alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl tetrasaccharide units all linked sequentially (1->4). Corresponds to the O polysaccharide of Salmonella Typhimurium, a serogroup B nontyphoidal Salmonella serovar.
imported from: chebi.owl
formula: C73H124O52
inchi: InChI=1S/C73H124O52/c1-17-23(80)8-26(83)62(103-17)120-56-38(89)32(14-77)112-71(59(56)123-68-45(96)41(92)35(86)29(11-74)109-68)116-52-21(5)107-66(47(98)43(52)94)118-55-37(88)31(13-76)111-70(50(55)101)125-61-58(122-64-28(85)10-25(82)19(3)105-64)40(91)34(16-79)114-73(61)117-53-22(6)108-67(48(99)44(53)95)119-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-63-27(84)9-24(81)18(2)104-63)39(90)33(15-78)113-72(60)115-51-20(4)106-65(102-7)46(97)42(51)93/h17-101H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68-,69-,70-,71-,72-,73-/m1/s1
inchikey: QMCXHSNODRWREU-LLHWLJELSA-N
mass: 1833.737
monoisotopicmass: 1832.706
database_cross_reference: PMID:28423910
has_exact_synonym: methyl 3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Galalpha1-2(Abealpha1-3)Manalpha1-4Rhaalpha1-3Galalpha1-2(Abealpha1-3)Manalpha1-4Rhaalpha1-3Galalpha1-2(Abealpha1-3)Manalpha1-4RhaalphaOMe
has_related_synonym: alpha-Abe-(1->3)-[alpha-Abe-(1->3)-[alpha-Abe-(1->3)-[alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-RhaOMe
has_related_synonym: alpha-Abep-(1->3)-[alpha-Abep-(1->3)-[alpha-Abep-(1->3)-[alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-RhapOMe
has_related_synonym: alpha-D-Gal-(1->2)-[alpha-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-RhaOMe
has_related_synonym: methyl 3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-[alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-6-deoxy-alpha-L-mannosyl-(1->3)-alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-6-deoxy-alpha-L-mannosyl-(1->3)-alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-6-deoxy-alpha-L-mannoside
has_related_synonym: methyl alpha-D-galactopyranosyl-(1->2)-[alpha-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranoside
has_related_synonym: methyl alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnoside
has_related_synonym: methyl alpha-abequopyranosyl-(1->3)-[alpha-abequopyranosyl-(1->3)-[alpha-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranoside
has_related_synonym: methyl alpha-abequosyl-(1->3)-[alpha-abequosyl-(1->3)-[alpha-abequosyl-(1->3)-[alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnoside
id: CHEBI:136898
in_subset: 3 STAR
label: alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-RhapOMe

3,4-dimethoxyphenylethylamine
type: Class
subclass of: alkaloid
subclass of: CHEBI_35618
subclass of: CHEBI_50048
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: 2-phenylethylamine
definition: An aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family.
imported from: chebi.owl
formula: C10H15NO2
inchi: InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
inchikey: ANOUKFYBOAKOIR-UHFFFAOYSA-N
mass: 181.23160
monoisotopicmass: 181.110
smiles: COc1ccc(CCN)cc1OC
database_cross_reference: Beilstein:474393
database_cross_reference: CAS:120-20-7
database_cross_reference: Gmelin:432812
database_cross_reference: HMDB:HMDB0041806
database_cross_reference: LINCS:LSM-5691
database_cross_reference: PMID:1221818
database_cross_reference: PMID:21504819
database_cross_reference: PMID:3377143
database_cross_reference: PMID:5812246
database_cross_reference: PMID:7059639
database_cross_reference: PMID:8911701
database_cross_reference: Reaxys:474393
database_cross_reference: Wikipedia:3,4-dimethoxyphenethylamine
has_exact_synonym: 2-(3,4-dimethoxyphenyl)ethanamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(3,4-Dimethoxy-phenyl)-ethylamine
has_related_synonym: 3,4-Di-O-methyldopamine
has_related_synonym: 3,4-Dimethoxy-beta-phenylethylamine
has_related_synonym: 3,4-Dimethoxybenzeneethanamine
has_related_synonym: 3,4-Dimethoxydopamine
has_related_synonym: 3,4-Dimethoxyphenethylamine
has_related_synonym: DIMPEA
has_related_synonym: DMPEA
has_related_synonym: Dimethoxydopamine
has_related_synonym: Dimethoxyphenylethylamine
has_related_synonym: Dimethylmescaline
has_related_synonym: Dopamine dimethyl ether
has_related_synonym: Homoveratrylamine
has_related_synonym: O,O-Dimethyldopamine
has_related_synonym: beta-(3,4-Dimethyoxyphenyl)ethylamine
id: CHEBI:136995
in_subset: 3 STAR

L-polyhomomethionine
type: Class
subclass of: sulfur-containing amino acid
subclass of: CHEBI_83822
subclass of: CHEBI_86315
definition: A class of sulfur-containing amino acids consisting of homologues of methionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: (CH2)n.C5H11NO2S
mass: 0.0
monoisotopicmass: 0.0
database_cross_reference: MetaCyc:N-homo-methionine
has_obo_namespace: chebi_ontology
has_related_synonym: L-polyhomomethionines
has_related_synonym: methionine homolog
has_related_synonym: methionine homologs
has_related_synonym: methionine homologue
has_related_synonym: methionine homologues
id: CHEBI:136997
in_subset: 3 STAR

L-dihomomethionine
type: Class
subclass of: L-polyhomomethionine
subclass of: CHEBI_50710
definition: An L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: C7H15NO2S
inchi: InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
inchikey: FBWIRBFZWNIGJC-LURJTMIESA-N
mass: 177.266
monoisotopicmass: 177.082
smiles: O=C(O)[C@@H](N)CCCCSC
database_cross_reference: MetaCyc:CPDQT-340
has_exact_synonym: 6-(methylsulfanyl)-L-norleucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-6-(methylsulfanyl)hexanoic acid
has_related_synonym: 2-amino-6-(methylsulfanyl)hexanoic acid
has_related_synonym: 6-(methylsulfanyl)norleucine
id: CHEBI:136998
in_subset: 3 STAR

L-trihomomethionine
type: Class
subclass of: L-polyhomomethionine
subclass of: CHEBI_50711
definition: An L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: C8H17NO2S
inchi: InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
inchikey: UKDJCWUSWYBRDM-ZETCQYMHSA-N
mass: 191.292
monoisotopicmass: 191.098
smiles: O=C(O)[C@@H](N)CCCCCSC
has_exact_synonym: (2S)-2-amino-7-(methylsulfanyl)heptanoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:136999
in_subset: 3 STAR

L-tetrahomomethionine
type: Class
subclass of: L-polyhomomethionine
subclass of: CHEBI_50712
definition: An L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: C9H19NO2S
inchi: InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1
inchikey: NBXNZQFZGOQQPE-QMMMGPOBSA-N
mass: 205.319
monoisotopicmass: 205.114
smiles: O=C(O)[C@@H](N)CCCCCCSC
database_cross_reference: MetaCyc:CPDQT-349
has_exact_synonym: (2S)-2-amino-8-(methylsulfanyl)octanoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:137002
in_subset: 3 STAR

L-pentahomomethionine
type: Class
subclass of: L-polyhomomethionine
subclass of: CHEBI_50713
definition: An L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: C10H21NO2S
inchi: InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1
inchikey: GYYOKOIBHIWNHE-VIFPVBQESA-N
mass: 219.346
monoisotopicmass: 219.129
smiles: O=C(O)[C@@H](N)CCCCCCCSC
database_cross_reference: MetaCyc:CPDQT-256
has_exact_synonym: (2S)-2-amino-9-(methylsulfanyl)nonanoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:137004
in_subset: 3 STAR

L-hexahomomethionine
type: Class
subclass of: L-polyhomomethionine
subclass of: CHEBI_50714
definition: An L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms.
imported from: chebi.owl
formula: C11H23NO2S
inchi: InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/t10-/m0/s1
inchikey: XVGBKWQWYRNGDG-JTQLQIEISA-N
mass: 233.372
monoisotopicmass: 233.145
smiles: O=C(O)[C@@H](N)CCCCCCCCSC
database_cross_reference: MetaCyc:CPDQT-277
has_exact_synonym: (2S)-2-amino-10-(methylsulfanyl)decanoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:137005
in_subset: 3 STAR

quinine(1+)
type: Class
subclass of: organic cation
subclass of: CHEBI_51323
subclass of: Restriction
  on property: is conjugate acid of
  some values from: quinine
definition: The monoprotonated form of quinine, the predominant species at pH7.3.
imported from: chebi.owl
formula: C20H25N2O2
inchi: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1
inchikey: LOUPRKONTZGTKE-WZBLMQSHSA-O
mass: 325.42470
monoisotopicmass: 325.192
has_exact_synonym: (9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium
has_obo_namespace: chebi_ontology
has_related_synonym: quinine
id: CHEBI:137041
in_subset: 3 STAR

acetoacetate
type: Class
subclass of: 3-oxo fatty acid anion
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
subclass of: Restriction
  on property: is conjugate base of
  some values from: acetoacetic acid
definition: A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C4H5O3
inchi: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
inchikey: WDJHALXBUFZDSR-UHFFFAOYSA-M
mass: 101.08070
monoisotopicmass: 101.024
smiles: CC(=O)CC([O-])=O
database_cross_reference: Beilstein:4128534
database_cross_reference: CAS:141-81-1
database_cross_reference: KEGG:C00164
database_cross_reference: MetaCyc:3-KETOBUTYRATE
database_cross_reference: Reaxys:4128534
database_cross_reference: UM-BBD_compID:c0069
has_exact_synonym: 3-oxobutanoate
has_exact_synonym: Acetoacetate
has_exact_synonym: acetoacetate
has_obo_namespace: chebi_ontology
has_related_synonym: Acetoacetate ion(1-)
has_related_synonym: Butanoic acid, 3-oxo-, ion(1-)
id: CHEBI:13705
in_subset: 3 STAR

5-dehydro-L-gluconate
type: Class
subclass of: CHEBI_35757
subclass of: CHEBI_60978
definition: A ketogluconate that is the conjugate base of 5-dehydro-L-gluconic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3
imported from: chebi.owl
formula: C6H9O7
inchi: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1
inchikey: IZSRJDGCGRAUAR-LMVFSUKVSA-M
mass: 193.132
monoisotopicmass: 193.035
smiles: O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C([O-])=O
database_cross_reference: MetaCyc:CPD-14806
database_cross_reference: PMID:23038265
database_cross_reference: PMID:23441918
has_exact_synonym: 5-dehydro-L-gluconate
has_exact_synonym: L-xylo-hex-5-ulosonate
has_obo_namespace: chebi_ontology
has_related_synonym: 5-keto-L-gluconate
has_related_synonym: L-5-ketogluconate
has_related_synonym: L-5-oxogluconate
id: CHEBI:137108
in_subset: 3 STAR

(2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid
type: Class
subclass of: ketoaldonic acid phosphate
definition: A ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7.
imported from: chebi.owl
formula: C7H13O10P
inchi: InChI=1S/C7H13O10P/c8-3-1-4(6(10)11)17-7(12,5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4?,5+,7+/m1/s1
inchikey: WWQJSDGLIOUTDO-GREVBHIJSA-N
mass: 288.146
monoisotopicmass: 288.025
has_exact_synonym: (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid (ring form)
id: CHEBI:137109
in_subset: 3 STAR

PC(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
type: Class
subclass of: phosphatidylcholine (20:3/22:6)
imported from: chebi.owl
formula: C50H82NO8P
inchikey: NBMCSOJQWVAWGA-TWAKRUQDSA-N
mass: 856.164
monoisotopicmass: 855.578
smiles: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
database_cross_reference: Chemspider:24767047
database_cross_reference: HMDB:HMDB0008387
has_obo_namespace: chebi_ontology
id: CHEBI:137121
in_subset: 1 STAR

phosphatidylcholine 44:9
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C52H86NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(44:9)
has_related_synonym: PC 44:9
has_related_synonym: PC(44:9)
has_related_synonym: phosphatidylcholine(44:9)
id: CHEBI:137127
in_subset: 1 STAR

PC(22:4(7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z))
type: Class
subclass of: PC(22:4/22:5)
imported from: chebi.owl
formula: C52H86NO8P
inchikey: SFSBFLYKKKQXNO-LLQBBXEXSA-N
mass: 884.217
monoisotopicmass: 883.609
smiles: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
database_cross_reference: HMDB:HMDB0008647
has_obo_namespace: chebi_ontology
id: CHEBI:137128
in_subset: 1 STAR

PC(22:4/22:5)
type: Class
subclass of: phosphatidylcholine 44:9
imported from: chebi.owl
formula: C52H86NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
id: CHEBI:137129
in_subset: 1 STAR

PC(O-14:1(1E)/0:0)
type: Class
subclass of: lysophosphatidylcholine O-14:0
imported from: chebi.owl
formula: C22H46NO6P
inchi: InChI=1S/C22H46NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(24)21-29-30(25,26)28-19-17-23(2,3)4/h16,18,22,24H,5-15,17,19-21H2,1-4H3/b18-16+/t22-/m1/s1
inchikey: AAFONNYQRYRPOU-WTYVIMSDSA-N
mass: 451.578
monoisotopicmass: 451.306
smiles: [C@](CO/C=C/CCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01070001
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1E-tetradecenyl)-sn-glycero-3-phosphocholine
has_related_synonym: LPC O-14:1(1E)
has_related_synonym: LysoPC(O-14:1(1E))
has_related_synonym: lysophosphatidylcholine O-14:1(1E)
has_related_synonym: lysophosphatidylcholine(O-14:1(1E))
id: CHEBI:137144
in_subset: 1 STAR

PC(P-17:0/0:0)
type: Class
subclass of: lysophosphatidylcholine P-17:0
imported from: chebi.owl
formula: C25H52NO6P
inchikey: JJALPXFJIIZPRV-HFQDTZRISA-N
mass: 493.658
monoisotopicmass: 493.353
smiles: [C@](CO/C=C\CCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01070007
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1Z-heptadecenyl)-sn-glycero-3-phosphocholine
has_related_synonym: LPC P-17:0
has_related_synonym: PC P-17:0/0:0
id: CHEBI:137146
in_subset: 1 STAR

PC(P-15:0/0:0)
type: Class
subclass of: lysophosphatidylcholine P-15:0
imported from: chebi.owl
formula: C23H48NO6P
inchi: InChI=1S/C23H48NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24(2,3)4/h17,19,23,25H,5-16,18,20-22H2,1-4H3/b19-17-/t23-/m1/s1
inchikey: CORCYSWIDKFRAW-HIVNOOBXSA-N
mass: 465.605
monoisotopicmass: 465.322
smiles: [C@](CO/C=C\CCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01070003
has_obo_namespace: chebi_ontology
has_related_synonym: LPC P-15:0/0:0
has_related_synonym: LysoPC(P-15:0/0:0)
has_related_synonym: PC P-15:0/0:0
id: CHEBI:137147
in_subset: 1 STAR

lysophosphatidylcholine P-15:0
type: Class
subclass of: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C23H48NO6P
mass: 282.251
monoisotopicmass: 282.111
smiles: P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho P-15:0
has_related_synonym: GPCho(P-15:0)
has_related_synonym: LPC P-15:0
has_related_synonym: LPC(P-15:0)
has_related_synonym: lysoPC P-15:0
has_related_synonym: lysoPC(P-15:0)
has_related_synonym: lysophosphatidylcholine(P-15:0)
id: CHEBI:137148
in_subset: 1 STAR

PC(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
type: Class
subclass of: phosphatidylcholine (18:2/22:6)
imported from: chebi.owl
formula: C48H80NO8P
inchikey: FCTKCFNDGVBOBD-YZXVGOFNSA-N
mass: 830.126
monoisotopicmass: 829.562
smiles: [C@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01010947
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z,12Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137153
in_subset: 1 STAR

PC(14:1(9Z)/14:1(9Z))
type: Class
subclass of: CHEBI_65292
imported from: chebi.owl
formula: C36H68NO8P
inchi: InChI=1S/C36H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12-15,34H,6-11,16-33H2,1-5H3/b14-12-,15-13-/t34-/m1/s1
inchikey: AVCZHZMYOZARRJ-JWLMTKEBSA-N
mass: 673.902
monoisotopicmass: 673.468
smiles: [C@](COC(=O)CCCCCCC/C=C\CCCC)(OC(=O)CCCCCCC/C=C\CCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01010523
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-di-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137160
in_subset: 1 STAR

PC(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
type: Class
subclass of: phosphatidylcholine (17:0/22:6)
imported from: chebi.owl
formula: C47H82NO8P
inchikey: KSRURLYJRNYEOH-SHHFQLSYSA-N
mass: 820.131
monoisotopicmass: 819.578
smiles: [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01010720
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptadecanoyl-2-((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137197
in_subset: 1 STAR

PC(17:0/22:5(7Z,10Z,13Z,16Z,19Z))
type: Class
subclass of: phosphatidylcholine 39:5
imported from: chebi.owl
formula: C47H84NO8P
inchikey: ZVSXKJXCODHGBN-BETHSQCDSA-N
mass: 822.147
monoisotopicmass: 821.593
database_cross_reference: LIPID_MAPS_instance:LMGP01010719
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137201
in_subset: 1 STAR

alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoOMe
type: Class
subclass of: methyl glycoside
subclass of: CHEBI_63571
definition: A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group.
imported from: chebi.owl
formula: C26H47N3O13
inchi: InChI=1S/C26H47N3O13/c1-12-15(28-10-30)17(32)23(26(39-12)41-22-16(29-11-31)13(2)38-24(36-4)20(22)35)42-25-19(34)18(33)21(14(3)40-25)37-9-7-5-6-8-27/h10-26,32-35H,5-9,27H2,1-4H3,(H,28,30)(H,29,31)/t12-,13-,14-,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1
inchikey: OLPFLDSKWNHKJE-KOSVCCGOSA-N
mass: 609.665
monoisotopicmass: 609.311
database_cross_reference: PMID:28338626
has_exact_synonym: methyl 4-O-(5-aminopentyl)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranoside
has_exact_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Rha4[CH2]5NH2-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFoOMe
has_related_synonym: methyl 4-O-(5-aminopentyl)-6-deoxy-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannoside
has_related_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnoside
has_related_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnosyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminide
id: CHEBI:137204
in_subset: 3 STAR

alpha-D-Rhap4[CH2]5NH2-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoOMe
type: Class
subclass of: methyl glycoside
subclass of: CHEBI_63567
definition: A methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group.
imported from: chebi.owl
formula: C33H58N4O17
inchi: InChI=1S/C33H58N4O17/c1-14-18(35-11-38)21(41)28(32(46-5)49-14)53-31-25(45)27(20(37-13-40)16(3)48-31)52-33-29(22(42)19(36-12-39)15(2)50-33)54-30-24(44)23(43)26(17(4)51-30)47-10-8-6-7-9-34/h11-33,41-45H,6-10,34H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+,33-/m1/s1
inchikey: VJEPQBIXPNBBTG-WGOHXKDHSA-N
mass: 782.832
monoisotopicmass: 782.380
database_cross_reference: PMID:28317992
has_exact_synonym: methyl 4-O-(5-aminopentyl)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranoside
has_exact_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Rha4[CH2]5NH2-(1->2)-alpha-D-Rha4NFo-(1->3)-Rha4NFo-(1->2)-alpha-D-Rha4NFoOMe
has_related_synonym: methyl 4-O-(5-aminopentyl)-6-deoxy-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannoside
has_related_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnoside
has_related_synonym: methyl 4-O-(5-aminopentyl)-alpha-D-rhamnosyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminide
id: CHEBI:137205
in_subset: 3 STAR

phosphonocholines
type: Class
subclass of: choline ester
subclass of: cholines
subclass of: CHEBI_37592
subclass of: CHEBI_37735
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:137208
in_subset: 1 STAR

glycerophosphonocholine
type: Class
subclass of: phosphonocholines
subclass of: CHEBI_37739
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: sn-glycero-3-phosphonocholine
id: CHEBI:137209
in_subset: 1 STAR

phosphonocholine
type: Class
subclass of: glycerophosphonocholine
subclass of: CHEBI_35284
imported from: chebi.owl
formula: C11H20NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(C[N+](C)(C)C)CP(=O)([O-])OCC(OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-diacyl-glycero-3-phosphonocholine
id: CHEBI:137210
in_subset: 1 STAR

1,2-diacyl-sn-glycero-3-phosphonocholine
type: Class
subclass of: phosphonocholine
subclass of: diacylglycerol 2-trimethylaminoethylphosphonate
subclass of: CHEBI_35284
imported from: chebi.owl
formula: C11H20NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(C[N+](C)(C)C)CP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
id: CHEBI:137212
in_subset: 1 STAR

phosphonocholine 34:1
type: Class
subclass of: 1,2-diacyl-sn-glycero-3-phosphonocholine
imported from: chebi.owl
formula: C42H82NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(CCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PnC 34:1
has_related_synonym: PnC(34:1)
id: CHEBI:137213
in_subset: 1 STAR

PnC(16:0/18:1(9Z))
type: Class
subclass of: phosphonocholine 34:1
imported from: chebi.owl
formula: C42H82NO7P
inchikey: FZBQJTJKBOUFOT-VYOBOKEXSA-N
mass: 744.078
monoisotopicmass: 743.583
smiles: [C@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)CC[N+](C)(C)C)(OC(=O)CCCCCCC/C=C\CCCCCCCC)[H]
database_cross_reference: LIPID_MAPS_instance:LMGP16010001
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonocholine
has_related_synonym: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphonocholine
id: CHEBI:137214
in_subset: 1 STAR

Arg-Asp-Gln-Ser
type: Class
subclass of: L-serine
subclass of: L-glutamine
subclass of: CHEBI_48030
subclass of: Restriction
  on property: has functional parent
  some values from: L-arginine
subclass of: Restriction
  on property: has functional parent
  some values from: L-aspartic acid
imported from: chebi.owl
formula: C18H32N8O9
inchi: InChI=1S/C18H32N8O9/c19-8(2-1-5-23-18(21)22)14(31)25-10(6-13(29)30)16(33)24-9(3-4-12(20)28)15(32)26-11(7-27)17(34)35/h8-11,27H,1-7,19H2,(H2,20,28)(H,24,33)(H,25,31)(H,26,32)(H,29,30)(H,34,35)(H4,21,22,23)/t8-,9-,10-,11-/m0/s1
inchikey: ALOVURZCXKYKJC-NAKRPEOUSA-N
mass: 504.496
monoisotopicmass: 504.229
database_cross_reference: Chemspider:16585398
has_exact_synonym: L-arginyl-L-alpha-aspartyl-L-glutaminyl-L-serine
has_obo_namespace: chebi_ontology
has_related_synonym: L-Arg-L-Asp-L-Gln-L-Ser
has_related_synonym: R-D-Q-S
has_related_synonym: RDQS
id: CHEBI:137242
in_subset: 1 STAR

PC(14:1(9Z)/15:0)
type: Class
subclass of: phosphatidylcholine 29:1
imported from: chebi.owl
formula: C37H72NO8P
inchi: InChI=1S/C37H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38(3,4)5)33-43-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,35H,6-12,14,16-34H2,1-5H3/b15-13-/t35-/m1/s1
inchikey: YKVGKTUIHABLLA-JUOLSMOWSA-N
mass: 689.945
monoisotopicmass: 689.500
database_cross_reference: LIPID_MAPS_instance:LMGP01011382
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-tetradecenoyl)-2-pentadecanoyl-glycero-3-phosphocholine
id: CHEBI:137275
in_subset: 1 STAR

PC(14:1(9Z)/P-16:0)
type: Class
subclass of: 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C38H74NO7P
inchikey: RGNREBXBINFRJY-MWXRYAQWSA-N
mass: 687.972
monoisotopicmass: 687.520
smiles: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-tetradecenoyl)-2-(1Z-hexadecenyl)-glycero-3-phosphocholine
id: CHEBI:137276
in_subset: 1 STAR

PC(14:1(9Z)/P-18:1(11Z))
type: Class
subclass of: 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C40H76NO7P
inchikey: AWIMNAYXZNZGLW-KPQUGMKHSA-N
mass: 714.009
monoisotopicmass: 713.536
smiles: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCCCC/C=C\CCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-tetradecenoyl)-2-(1Z,11Z-octadecadienyl)-glycero-3-phosphocholine
id: CHEBI:137277
in_subset: 1 STAR

PC(14:1(9Z)/P-18:1(9Z))
type: Class
subclass of: 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C40H76NO7P
inchikey: LJBPTQCYACDIMR-UHZGFSSFSA-N
mass: 714.009
monoisotopicmass: 713.536
smiles: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O/C=C\CCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-tetradecenoyl)-2-(1Z,9Z-octadecadienyl)-glycero-3-phosphocholine
id: CHEBI:137278
in_subset: 1 STAR

PC(15:0/20:3(5Z,8Z,11Z))
type: Class
subclass of: phosphatidylcholine 35:3
imported from: chebi.owl
formula: C43H80NO8P
inchikey: HPSXRQYORYXLNT-WPCOGVEASA-N
mass: 770.073
monoisotopicmass: 769.562
smiles: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137279
in_subset: 1 STAR

PC(15:0/22:4(7Z,10Z,13Z,16Z))
type: Class
subclass of: CHEBI_72427
imported from: chebi.owl
formula: C45H82NO8P
inchikey: SZXZIQLLCQQFGE-LITGPGMESA-N
mass: 796.110
monoisotopicmass: 795.578
smiles: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01011429
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphocholine
id: CHEBI:137280
in_subset: 1 STAR

PC(15:0/22:5(4Z,7Z,10Z,13Z,16Z))
type: Class
subclass of: CHEBI_85767
imported from: chebi.owl
formula: C45H80NO8P
inchikey: HRTXZWFRPLOXSH-UJOYSCBBSA-N
mass: 794.094
monoisotopicmass: 793.562
smiles: [C@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
has_obo_namespace: chebi_ontology
has_related_synonym: 1-pentadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
id: CHEBI:137282
in_subset: 1 STAR

PC(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
type: Class
subclass of: phosphatidylcholine 38:8
imported from: chebi.owl
formula: C46H76NO8P
inchikey: UBBIRFHXFUMSPL-YQOXYQOZSA-N
mass: 802.073
monoisotopicmass: 801.531
smiles: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01011664
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(6Z,9Z,12Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphocholine
id: CHEBI:137283
in_subset: 1 STAR

PC(20:1(11Z)/P-18:1(11Z))
type: Class
subclass of: 1-acyl-2-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C46H88NO7P
inchikey: GPIWPHYJALFISW-ROVYERRASA-N
mass: 798.169
monoisotopicmass: 797.630
smiles: C(C(COC(CCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(11Z-eicosenoyl)-2-(1Z,11Z-octadecadienyl)-glycero-3-phosphocholine
id: CHEBI:137284
in_subset: 1 STAR

bacteriochlorophyllide e
type: Class
subclass of: CHEBI_38206
definition: A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of any bacteriochlorophyll e.
imported from: chebi.owl
formula: C32H28MgN4O5R2
mass: 572.895
monoisotopicmass: 572.191
database_cross_reference: MetaCyc:Chlorophyllide-e
database_cross_reference: PMID:27994052
has_obo_namespace: chebi_ontology
id: CHEBI:137300
in_subset: 3 STAR

7,7-dihydroxybacteriochlorophyllide c
type: Class
subclass of: CHEBI_38206
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_81552
definition: A chlorophyllide in which two of the methyl hydrogens at position 7 of any bacteriochlorophyllide c have been replaced by hydroxy groups.
imported from: chebi.owl
formula: C32H30MgN4O6R2
mass: 590.910
monoisotopicmass: 590.202
database_cross_reference: MetaCyc:7-dihydroxy-bacteriochlorophyllide-c
has_obo_namespace: chebi_ontology
id: CHEBI:137302
in_subset: 3 STAR

SM(d17:1/24:1(15Z))
type: Class
subclass of: N-(tetracosenoyl)heptadecasphingosine-1-phosphocholine
imported from: chebi.owl
formula: C46H91N2O6P
inchikey: POQOEIGODOXWFL-HIMVLHDZSA-N
mass: 799.200
monoisotopicmass: 798.661
database_cross_reference: LIPID_MAPS_instance:LMSP03010074
has_obo_namespace: chebi_ontology
has_related_synonym: N-(15Z-tetracosenoyl)-heptadecasphing-4-enine-1-phosphocholine
id: CHEBI:137332
in_subset: 1 STAR

SM(d18:1/12:0)
type: Class
subclass of: CHEBI_72505
imported from: chebi.owl
formula: C35H71N2O6P
inchi: InChI=1S/C35H71N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h26,28,33-34,38H,6-25,27,29-32H2,1-5H3,(H-,36,39,40,41)/b28-26+/t33-,34+/m0/s1
inchikey: HZCLJRFPXMKWHR-FEBLJDHQSA-N
mass: 646.923
monoisotopicmass: 646.505
database_cross_reference: LIPID_MAPS_instance:LMSP03010002
has_obo_namespace: chebi_ontology
has_related_synonym: N-(dodecanoyl)-sphing-4-enine-1-phosphocholine
has_related_synonym: N-lauroyl-D-erythro-Sphingosylphosphoryl choline
id: CHEBI:137334
in_subset: 1 STAR

5-methoxysalicylaldehyde
type: Class
subclass of: benzaldehydes
subclass of: monomethoxybenzene
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: salicylaldehyde
definition: A member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
inchikey: FZHSPPYCNDYIKD-UHFFFAOYSA-N
mass: 152.148
monoisotopicmass: 152.047
smiles: C=1(C=CC(=CC1C=O)OC)O
database_cross_reference: Beilstein:1100532
database_cross_reference: CAS:672-13-9
database_cross_reference: PMID:28166217
database_cross_reference: Reaxys:1100532
has_exact_synonym: 2-hydroxy-5-methoxybenzaldehyde
has_exact_synonym: HMB
has_obo_namespace: chebi_ontology
has_related_synonym: 2-formyl-4-methoxyphenol
has_related_synonym: 4-methoxy-2-formylphenol
has_related_synonym: 6-hydroxy-m-anisaldehyde
id: CHEBI:137359
in_subset: 3 STAR

5-formylsalicylic acid
type: Class
subclass of: benzaldehydes
subclass of: monohydroxybenzoic acid
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively.
imported from: chebi.owl
formula: C8H6O4
inchi: InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
inchikey: UTCFOFWMEPQCSR-UHFFFAOYSA-N
mass: 166.131
monoisotopicmass: 166.027
smiles: C=1(C(=CC(=CC1)C=O)C(=O)O)O
database_cross_reference: CAS:616-76-2
database_cross_reference: PMID:28166217
database_cross_reference: Reaxys:2640881
has_exact_synonym: 5-formyl-2-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxy-5-formylbenzoic acid
has_related_synonym: 3-carboxy-4-hydroxybenzaldehyde
has_related_synonym: 5-F-SA
has_related_synonym: 5-methanoyl-2-oxidanylbenzoic acid
id: CHEBI:137371
in_subset: 3 STAR

long-chain fatty acyl-AMP
type: Class
subclass of: CHEBI_83621
subclass of: Restriction
  on property: has functional parent
  some values from: long-chain fatty acid
definition: A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of any long-chain fatty acid.
imported from: chebi.owl
formula: C11H13N5O8PR
mass: 374.224
monoisotopicmass: 374.050
has_obo_namespace: chebi_ontology
has_related_synonym: long-chain fatty acyl-adenosine-5-monophosphate
has_related_synonym: long-chain fatty acyl-adenylate
id: CHEBI:137376
in_subset: 3 STAR

5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate
type: Class
subclass of: CHEBI_36980
subclass of: CHEBI_37096
subclass of: CHEBI_37787
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP.
imported from: chebi.owl
formula: C22H27N6O17P2
inchikey: XFGNNUKNRVMPRK-HISDBWNOSA-O
mass: 709.428
monoisotopicmass: 709.091
database_cross_reference: PMID:27114550
has_obo_namespace: chebi_ontology
has_related_synonym: P2CMN-adenylate
has_related_synonym: pyridinium-3,5-biscarboxylate mononucleotide adenylate
id: CHEBI:137396
in_subset: 3 STAR

1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate
type: Class
subclass of: CHEBI_36980
subclass of: CHEBI_37096
subclass of: CHEBI_37787
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
definition: An acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3-sulfanylcarbonyl-5-carboxylic acid mononucleotide with the phosphste group of AMP.
imported from: chebi.owl
formula: C22H27N6O16P2S
inchikey: BXFOCKPGPXKYAL-HISDBWNOSA-O
mass: 725.495
monoisotopicmass: 725.068
database_cross_reference: PMID:27114550
has_obo_namespace: chebi_ontology
has_related_synonym: PCTMN-adenylate
id: CHEBI:137397
in_subset: 3 STAR

1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
definition: 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is specified as hexanoyl.
imported from: chebi.owl
formula: C15H29NO8PR
mass: 382.367
monoisotopicmass: 382.163
has_exact_synonym: 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-caproyl-2-acyl-sn-glycero-3-phosphocholine
id: CHEBI:137403
in_subset: 3 STAR

1-hexadecanoyl-2-[(11Z,14Z,17Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_77369
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as (11Z,14Z,17Z)-icosatrienoyl.
imported from: chebi.owl
formula: C44H82NO8P
inchikey: FHYXYDNOQOCPNC-FNLFQJMVSA-N
mass: 784.099
monoisotopicmass: 783.578
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O
has_exact_synonym: (2R)-3-(hexadecanoyloxy)-2-{[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexadecanoyl-2-(11Z,14Z,17Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-hexadecanoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine
has_related_synonym: 1-palmitoyl-2-[(11Z,14Z,17Z)-icosatrienoyl]-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:0/20:3)
id: CHEBI:137411
in_subset: 3 STAR

prohexadione-calcium
type: Class
subclass of: CHEBI_35156
definition: A calcium salt containing equal numbers of prohexadione(2-) and Ca(2+) ions. A plant growth regulator, it is used as an anti-lodging agent in small-grain cereals.
imported from: chebi.owl
formula: C10H10CaO5
inchi: InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,12H,2-4H2,1H3,(H,14,15);/q;+2/p-2
inchikey: QKWLAUAUUGXSSE-UHFFFAOYSA-L
mass: 250.262
monoisotopicmass: 250.015
smiles: C1(CC(=C(C(C1)=O)C(=O)CC)[O-])C(=O)[O-].[Ca+2]
database_cross_reference: AGR:IND44016834
database_cross_reference: AGR:IND44197703
database_cross_reference: AGR:IND500594868
database_cross_reference: CAS:127277-53-6
database_cross_reference: MetaCyc:CPD-15293
database_cross_reference: PMID:21598976
database_cross_reference: PMID:23293882
database_cross_reference: PMID:24128475
database_cross_reference: PMID:24426014
database_cross_reference: PMID:28581737
database_cross_reference: Pesticides:derivatives/prohexadione-calcium
database_cross_reference: Reaxys:9738673
has_exact_synonym: calcium 3-oxido-5-oxo-4-propanoylcyclohex-3-ene-1-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: BX-112
has_related_synonym: KIM-112
has_related_synonym: KUH-833
has_related_synonym: Medax Top
has_related_synonym: Pro-Ca
has_related_synonym: ProCa
has_related_synonym: Regalis
has_related_synonym: Viviful
has_related_synonym: calcium 3-oxido-5-oxo-4-propionylcyclohex-3-enecarboxylate
has_related_synonym: prohexadione calcium
id: CHEBI:137425
in_subset: 3 STAR

(R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_63322
definition: The ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group.
imported from: chebi.owl
formula: C4H7O8P
inchi: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/t3-/m1/s1
inchikey: SMTGVDDLBJESIT-GSVOUGTGSA-N
mass: 214.068
monoisotopicmass: 213.988
smiles: O(P(O)(O)=O)CC([C@H](C(=O)O)O)=O
database_cross_reference: MetaCyc:CPD-19880
has_exact_synonym: (2R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-dehydro-4-O-phospho-L-threonic acid
has_related_synonym: 3-dehydro-4-phospho-D-erythronic acid
has_related_synonym: 3-dehydro-4-phospho-L-threonic acid
has_related_synonym: 3-keto-D-erythronic acid 4-phosphate
has_related_synonym: 3-oxo-D-erythronic acid 4-phosphate
has_related_synonym: 4-O-phosphono-D-erythr-3-ulosonic acid
id: CHEBI:137455
in_subset: 3 STAR

tetrahydroxy-1,4-benzoquinone hydrate
type: Class
subclass of: CHEBI_35505
definition: The hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase.
imported from: chebi.owl
formula: C6H8O8.nH2O
inchi: InChI=1S/C6H4O6.2H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8,11-12H;2*1H2
inchikey: PTIMJXRLFTZAOV-UHFFFAOYSA-N
mass: 208.123
monoisotopicmass: 208.022
smiles: C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O
database_cross_reference: CAS:123334-16-7
database_cross_reference: PMID:28166217
has_exact_synonym: 2,3,5,6-tetrahydroxy-1,4-benzoquinone hydrate (1:x)
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione hydrate
has_related_synonym: 2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione hydrate (1:?)
id: CHEBI:137471
in_subset: 3 STAR

2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (11R)-hydroxy-(5Z,8Z,12E,14Z)-icosatetraenoyl.
imported from: chebi.owl
formula: C28H50NO8P
inchi: InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1
inchikey: LVIIPAXNGUJAAT-YLLKXINESA-N
mass: 559.673
monoisotopicmass: 559.327
smiles: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C[C@H](/C=C/C=C\CCCCC)O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-3-hydroxy-2-{[(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(11R)-HETE-LPC
has_related_synonym: 2-[(11R)-hydroxy-(5Z,8Z,12E,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
id: CHEBI:137582
in_subset: 3 STAR

2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl.
imported from: chebi.owl
formula: C28H50NO8P
inchi: InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27-/m1/s1
inchikey: UGWAFZVUHJCWOQ-FWJSUUQISA-N
mass: 559.673
monoisotopicmass: 559.327
smiles: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCCC)O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-3-hydroxy-2-{[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(15R)-HETE-LPC
has_related_synonym: 2-[(15R)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
id: CHEBI:137583
in_subset: 3 STAR

2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl.
imported from: chebi.owl
formula: C28H50NO8P
inchi: InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27+/m0/s1
inchikey: UGWAFZVUHJCWOQ-SUJBQGSKSA-N
mass: 559.673
monoisotopicmass: 559.327
smiles: O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-3-hydroxy-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(15S)-HETE-LPC
has_related_synonym: 2-[(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-sn-glycero-3-phosphocholine
id: CHEBI:137584
in_subset: 3 STAR

2-[(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl]-sn-glycero-3-phosphocholine
type: Class
subclass of: prostanoid
subclass of: CHEBI_57875
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl
imported from: chebi.owl
formula: C28H50NO10P
inchi: InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26(32)19-27(25)33)13-10-7-8-11-14-28(34)39-23(20-30)21-38-40(35,36)37-18-17-29(2,3)4/h7,10,15-16,22-25,27,30-31,33H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,27+/m0/s1
inchikey: QFBMVHPGUOVSGP-QJRTVADPSA-N
mass: 591.672
monoisotopicmass: 591.317
smiles: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-2-{[(5Z,11alpha,13E,15S)-11,15-dihydroxy-1,9-dioxoprosta-5,13-dien-1-yl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(prostaglandin E2)-LPC
has_related_synonym: 2-(prostaglandin E2)-sn-glycero-3-phosphocholine
has_related_synonym: 2-[9-oxo-(11R,15S)-dihydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphocholine
id: CHEBI:137585
in_subset: 3 STAR

lysophosphatidylcholine 12:0
type: Class
subclass of: CHEBI_60479
imported from: chebi.owl
formula: C20H42NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC 12:0
has_related_synonym: LPC(12:0)
has_related_synonym: LysoPC(12:0)
has_related_synonym: LyspPC 12:0
has_related_synonym: PC 12:0_0:0
has_related_synonym: dodecanoyl-sn-glycero-3-phosphocholine
has_related_synonym: lysophosphatidylcholine(12:0)
id: CHEBI:137590
in_subset: 1 STAR

lysophosphatidylcholine O-17:1
type: Class
subclass of: CHEBI_64590
imported from: chebi.owl
formula: C25H52NO6P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC O-17:1
has_related_synonym: LPC(O-17:1)
has_related_synonym: PC O-17:1_0:0
id: CHEBI:137591
in_subset: 1 STAR

phosphatidylcholine 27:0
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C35H70NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 27:0
has_related_synonym: PC(27:0)
id: CHEBI:137595
in_subset: 1 STAR

phosphatidylcholine 27:1
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C35H68NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 27:1
has_related_synonym: PC(27:1)
id: CHEBI:137596
in_subset: 1 STAR

phosphatidylcholine 29:2
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C37H70NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:2
has_related_synonym: PC(29:2)
id: CHEBI:137597
in_subset: 1 STAR

4-aminosalicylate(1-)
type: Class
subclass of: aminobenzoate
subclass of: hydroxybenzoate
subclass of: Restriction
  on property: has functional parent
  some values from: salicylate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 4-aminosalicylic acid
definition: An aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3.
imported from: chebi.owl
formula: C7H6NO3
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
inchikey: WUBBRNOQWQTFEX-UHFFFAOYSA-M
mass: 152.128
monoisotopicmass: 152.035
smiles: C1=C(N)C=C(O)C(C([O-])=O)=C1
database_cross_reference: MetaCyc:CPD-8817
database_cross_reference: PMID:23118010
database_cross_reference: Reaxys:3906055
has_obo_namespace: chebi_ontology
has_related_synonym: 4-aminosalicylate
id: CHEBI:137598
in_subset: 3 STAR

2-hydroxy-7,8-dihydropteroate
type: Class
subclass of: hydroxybenzoate
subclass of: CHEBI_38796
subclass of: Restriction
  on property: has functional parent
  some values from: 7,8-dihydropteroate
definition: A member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3.
imported from: chebi.owl
formula: C14H13N6O4
inchi: InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)/p-1
inchikey: GIQHIMWSWCCNJG-UHFFFAOYSA-M
mass: 329.291
monoisotopicmass: 329.100
smiles: C12=C(NCC(=N1)CNC3=CC=C(C([O-])=O)C(=C3)O)N=C(N)NC2=O
database_cross_reference: PMID:23118010
has_exact_synonym: 4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-2-hydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxy-dihydropteroate
has_related_synonym: H2PtePAS
id: CHEBI:137600
in_subset: 3 STAR

phosphatidylcholine 31:2
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C39H74NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 31:2
has_related_synonym: PC(31:2)
id: CHEBI:137601
in_subset: 1 STAR

phosphatidylcholine 31:3
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C39H72NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 31:3
has_related_synonym: PC(31:3)
id: CHEBI:137602
in_subset: 1 STAR

phosphatidylcholine 33:4
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C41H74NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 33:4
has_related_synonym: PC(33:4)
id: CHEBI:137603
in_subset: 1 STAR

phosphatidylcholine 33:5
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C41H72NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 33:5
has_related_synonym: PC(33:5)
id: CHEBI:137604
in_subset: 1 STAR

phosphatidylcholine 37:7
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C45H76NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 37:7
has_related_synonym: PC(37:7)
id: CHEBI:137605
in_subset: 1 STAR

phosphatidylcholine 39:0
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C47H94NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:0
has_related_synonym: PC(39:0)
id: CHEBI:137606
in_subset: 1 STAR

phosphatidylcholine 39:1
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C47H92NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:1
has_related_synonym: PC(39:1)
id: CHEBI:137607
in_subset: 1 STAR

phosphatidylcholine 39:2
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C47H90NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:2
has_related_synonym: PC(39:2)
id: CHEBI:137608
in_subset: 1 STAR

phosphatidylcholine 39:3
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C47H88NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:3
has_related_synonym: PC(39:3)
id: CHEBI:137609
in_subset: 1 STAR

phosphatidylcholine 39:7
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C47H80NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 39:7
has_related_synonym: PC(39:7)
id: CHEBI:137610
in_subset: 1 STAR

phosphatidylcholine 41:1
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H96NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:1
has_related_synonym: PC(41:1)
id: CHEBI:137611
in_subset: 1 STAR

phosphatidylcholine 41:2
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H94NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:2
has_related_synonym: PC(41:2)
id: CHEBI:137612
in_subset: 1 STAR

phosphatidylcholine 41:3
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H92NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:3
has_related_synonym: PC(41:3)
id: CHEBI:137613
in_subset: 1 STAR

phosphatidylcholine 41:4
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H90NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:4
has_related_synonym: PC(41:4)
id: CHEBI:137614
in_subset: 1 STAR

phosphatidylcholine 41:5
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H88NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:5
has_related_synonym: PC(41:5)
id: CHEBI:137615
in_subset: 1 STAR

phosphatidylcholine 41:8
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C49H82NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 41:8
has_related_synonym: PC(41:8)
id: CHEBI:137616
in_subset: 1 STAR

phosphatidylcholine 43:2
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C51H98NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 43:2
has_related_synonym: PC(43:2)
id: CHEBI:137617
in_subset: 1 STAR

phosphatidylcholine 44:7
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C52H90NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 44:7
has_related_synonym: PC(44:7)
id: CHEBI:137618
in_subset: 1 STAR

phosphatidylcholine O-26:0
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C34H70NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-26:0
has_related_synonym: PC(O-26:0)
has_related_synonym: PC-O 26:0
has_related_synonym: PC-O(26:0)
id: CHEBI:137619
in_subset: 1 STAR

phosphatidylcholine O-26:1
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C34H68NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-26:1
has_related_synonym: PC(O-26:1)
has_related_synonym: PC-O 26:1
has_related_synonym: PC-O(26:1)
id: CHEBI:137620
in_subset: 1 STAR

phosphatidylcholine O-28:1
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C36H72NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-28:1
has_related_synonym: PC(O-28:1)
has_related_synonym: PC-O 28:1
has_related_synonym: PC-O(28:1)
id: CHEBI:137621
in_subset: 1 STAR

phosphatidylcholine O-29:0
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C37H76NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-29:0
has_related_synonym: PC(O-29:0)
has_related_synonym: PC-O 29:0
has_related_synonym: PC-O(29:0)
id: CHEBI:137622
in_subset: 1 STAR

phosphatidylcholine O-31:1
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C39H78NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-31:1
has_related_synonym: PC(O-31:1)
has_related_synonym: PC-O 31:1
has_related_synonym: PC-O(31:1)
id: CHEBI:137623
in_subset: 1 STAR

phosphatidylcholine O-31:3
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C39H74NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-31:3
has_related_synonym: PC(O-31:3)
has_related_synonym: PC-O 31:3
has_related_synonym: PC-O(31:3)
id: CHEBI:137624
in_subset: 1 STAR

phosphatidylcholine O-32:3
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C40H76NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-32:3
has_related_synonym: PC(O-32:3)
has_related_synonym: PC-O 32:3
has_related_synonym: PC-O(32:3)
id: CHEBI:137625
in_subset: 1 STAR

phosphatidylcholine O-33:0
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C41H84NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-33:0
has_related_synonym: PC(O-33:0)
has_related_synonym: PC-O 33:0
has_related_synonym: PC-O(33:0)
id: CHEBI:137627
in_subset: 1 STAR

phosphatidylcholine O-33:1
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C41H82NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-33:1
has_related_synonym: PC(O-33:1)
has_related_synonym: PC-O 33:1
has_related_synonym: PC-O(33:1)
id: CHEBI:137628
in_subset: 1 STAR

phosphatidylcholine O-33:3
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C41H78NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-33:3
has_related_synonym: PC(O-33:3)
has_related_synonym: PC-O 33:3
has_related_synonym: PC-O(33:3)
id: CHEBI:137629
in_subset: 1 STAR

phosphatidylcholine O-33:4
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C41H76NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-33:4
has_related_synonym: PC(O-33:4)
has_related_synonym: PC-O 33:4
has_related_synonym: PC-O(33:4)
id: CHEBI:137630
in_subset: 1 STAR

phosphatidylcholine O-33:6
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C41H72NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-33:6
has_related_synonym: PC(O-33:6)
has_related_synonym: PC-O 33:6
has_related_synonym: PC-O(33:6)
id: CHEBI:137631
in_subset: 1 STAR

phosphatidylcholine O-35:3
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C43H82NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-35:3
has_related_synonym: PC(O-35:3)
has_related_synonym: PC-O 35:3
has_related_synonym: PC-O(35:3)
id: CHEBI:137632
in_subset: 1 STAR

phosphatidylcholine O-35:4
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C43H80NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-35:4
has_related_synonym: PC(O-35:4)
has_related_synonym: PC-O 35:4
has_related_synonym: PC-O(35:4)
id: CHEBI:137633
in_subset: 1 STAR

phosphatidylcholine O-37:6
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C45H80NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-37:6
has_related_synonym: PC(O-37:6)
has_related_synonym: PC-O 37:6
has_related_synonym: PC-O(37:6)
id: CHEBI:137634
in_subset: 1 STAR

phosphatidylcholine O-37:7
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C45H78NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-37:7
has_related_synonym: PC(O-37:7)
has_related_synonym: PC-O 37:7
has_related_synonym: PC-O(37:7)
id: CHEBI:137635
in_subset: 1 STAR

phosphatidylcholine O-40:8
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C48H82NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-40:8
has_related_synonym: PC(O-40:8)
has_related_synonym: PC-O 40:8
has_related_synonym: PC-O(40:8)
id: CHEBI:137636
in_subset: 1 STAR

sphingomyelin 31:1
type: Class
subclass of: CHEBI_64583
imported from: chebi.owl
formula: C36H73N2O6P
mass: 282.231
monoisotopicmass: 282.098
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM 31:1
has_related_synonym: SM(31:1)
has_related_synonym: sphingomyelin(31:1)
id: CHEBI:137657
in_subset: 1 STAR

PC(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
type: Class
subclass of: phosphatidylcholine P-36:5
imported from: chebi.owl
formula: C44H78NO7P
inchikey: OEZJTMNFEIOILN-ACTKFRKUSA-N
mass: 764.068
monoisotopicmass: 763.552
smiles: [C@](CO/C=C\CCCCCCCCCCCCCC)(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMGP01030040
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycero-3-phosphocholine
id: CHEBI:137737
in_subset: 1 STAR

PC(20:5(5Z,8Z,11Z,14Z,17Z)/15:0)
type: Class
subclass of: phosphatidylcholine 35:5
imported from: chebi.owl
formula: C43H76NO8P
inchikey: LSYAJRTVZQKSRW-YPZIQMNUSA-N
mass: 766.041
monoisotopicmass: 765.531
database_cross_reference: LIPID_MAPS_instance:LMGP01011930
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-pentadecanoyl-glycero-3-phosphocholine
id: CHEBI:137777
in_subset: 1 STAR

phosphatidylcholine 14:0
type: Class
subclass of: CHEBI_57643
imported from: chebi.owl
formula: C22H44NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*
has_obo_namespace: chebi_ontology
has_related_synonym: PC 14:0
has_related_synonym: PC(14:0)
id: CHEBI:137852
in_subset: 1 STAR

PC(9:0/5:0)
type: Class
subclass of: phosphatidylcholine 14:0
imported from: chebi.owl
formula: C22H44NO8P
inchi: InChI=1S/C22H44NO8P/c1-6-8-10-11-12-13-15-21(24)28-18-20(31-22(25)14-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1
inchikey: VESDWRSCFBIZSC-HXUWFJFHSA-N
mass: 481.561
monoisotopicmass: 481.280
database_cross_reference: LIPID_MAPS_instance:LMGP01011269
has_obo_namespace: chebi_ontology
has_related_synonym: 1-nonanoyl-2-valeryl-sn-glycero-3-phosphocholine
id: CHEBI:137853
in_subset: 1 STAR

lysophosphatidylcholine P-19:1
type: Class
subclass of: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C27H54NO6P
mass: 282.251
monoisotopicmass: 282.111
smiles: P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC P-19:1
has_related_synonym: LPC(P-19:1)
has_related_synonym: LysoPC P-19:1
has_related_synonym: LysoPC(P-19:1)
id: CHEBI:137854
in_subset: 1 STAR

lysophosphatidylcholine P-18:0
type: Class
subclass of: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C26H54NO6P
mass: 282.251
monoisotopicmass: 282.111
smiles: P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: LPC P-18:0
has_related_synonym: LPC(P-18:0)
has_related_synonym: LysoPC P-18:0
has_related_synonym: LysoPC(P-18:0)
id: CHEBI:137889
in_subset: 1 STAR

phosphatidylcholine O-39:0
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C47H96NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-39:0
has_related_synonym: PC(O-39:0)
has_related_synonym: phosphatidylcholine(O-39:0)
id: CHEBI:137901
in_subset: 1 STAR

phosphatidylcholine O-41:1
type: Class
subclass of: CHEBI_68489
imported from: chebi.owl
formula: C49H98NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC O-41:1
has_related_synonym: PC(O-41:1)
has_related_synonym: phosphatidylcholine(O-41:1)
id: CHEBI:137902
in_subset: 1 STAR

phosphatidylcholine P-29:0
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C37H74NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-29:0
has_related_synonym: PC(P-29:0)
has_related_synonym: phosphatidylcholine(P-29:0)
id: CHEBI:137903
in_subset: 1 STAR

phosphatidylcholine P-35:4
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C43H78O7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-35:4
has_related_synonym: PC(P-35:4)
has_related_synonym: phosphatidylcholine(P-35:4)
id: CHEBI:137904
in_subset: 1 STAR

phosphatidylcholine P-35:5
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C43H76O7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-35:5
has_related_synonym: PC(P-35:5)
has_related_synonym: phosphatidylcholine(P-35:5)
id: CHEBI:137905
in_subset: 1 STAR

phosphatidylcholine P-36:0
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C44H88NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-36:0
has_related_synonym: PC(P-36:0)
has_related_synonym: phosphatidylcholine(P-36:0)
id: CHEBI:137906
in_subset: 1 STAR

phosphatidylcholine P-37:6
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C45H78O7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-37:6
has_related_synonym: PC(P-37:6)
has_related_synonym: phosphatidylcholine(P-37:6)
id: CHEBI:137908
in_subset: 1 STAR

phosphatidylcholine P-38:0
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C46H92NO7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-38:0
has_related_synonym: PC(P-38:0)
has_related_synonym: phosphatidylcholine(P-38:0)
id: CHEBI:137909
in_subset: 1 STAR

phosphatidylcholine P-44:6
type: Class
subclass of: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
imported from: chebi.owl
formula: C52H90O7P
mass: 309.253
monoisotopicmass: 309.098
smiles: C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*
has_obo_namespace: chebi_ontology
has_related_synonym: PC P-44:6
has_related_synonym: PC(P-44:6)
has_related_synonym: phosphatidylcholine(P-44:6)
id: CHEBI:137910
in_subset: 1 STAR

sphingomyelin 39:6
type: Class
subclass of: CHEBI_64583
imported from: chebi.owl
formula: C44H81N2O6P
mass: 282.231
monoisotopicmass: 282.098
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM 39:6
has_related_synonym: SM(39:6)
has_related_synonym: sphingomyelin(39:6)
id: CHEBI:137913
in_subset: 1 STAR

sphingomyelin 41:3
type: Class
subclass of: CHEBI_64583
imported from: chebi.owl
formula: C46H89N2O6P
mass: 282.231
monoisotopicmass: 282.098
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM 41:3
has_related_synonym: SM(41:3)
has_related_synonym: sphingomyelin(41:3)
id: CHEBI:137914
in_subset: 1 STAR

S-polyprenyl-L-cysteine
type: Class
subclass of: CHEBI_47913
definition: An S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group.
imported from: chebi.owl
formula: (C5H8)n.C8H15NO2S
mass: 0.0
monoisotopicmass: 0.0
has_obo_namespace: chebi_ontology
has_related_synonym: S-polyprenyl-L-cysteines
id: CHEBI:13796
in_subset: 3 STAR

1,3-dichloropropane
type: Class
subclass of: chlorohydrocarbon
subclass of: chloroalkane
definition: A chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine.
imported from: chebi.owl
formula: C3H6Cl2
inchi: InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
inchikey: YHRUOJUYPBUZOS-UHFFFAOYSA-N
mass: 112.986
monoisotopicmass: 111.985
smiles: ClCCCCl
database_cross_reference: AGR:IND23328194
database_cross_reference: CAS:142-28-9
database_cross_reference: PMID:14709629
database_cross_reference: PMID:28416262
database_cross_reference: PMID:9008720
database_cross_reference: Patent:EP1067105
database_cross_reference: Reaxys:505960
has_exact_synonym: 1,3-dichloropropane
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-DCP
has_related_synonym: CH2ClCH2CH2Cl
has_related_synonym: Cl(CH2)3Cl
has_related_synonym: ClCH2CH2CH2Cl
has_related_synonym: trimethylene dichloride
id: CHEBI:137978
in_subset: 3 STAR

1,1'-dihydroxyneurosporene
type: Class
subclass of: carotenol
subclass of: diol
subclass of: tertiary alcohol
subclass of: Restriction
  on property: has functional parent
  some values from: neurosporene
definition: A carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene.
imported from: chebi.owl
formula: C40H62O2
inchikey: YBUVIHJIZVAODP-ZDVIUYNHSA-N
mass: 574.921
monoisotopicmass: 574.475
smiles: C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C
database_cross_reference: LIPID_MAPS_instance:LMPR01070212
database_cross_reference: PMID:21921032
has_exact_synonym: 1,1',2,2',7',8'-hexahydro-psi,psi-carotene-1,1'-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1'-dihydroxy-1,1',2,2'-tetrahydroneurosporene
has_related_synonym: Dihydroxyneurosporene
has_related_synonym: OH-Chloroxanthin
id: CHEBI:138076
in_subset: 3 STAR

chloroxanthin
type: Class
subclass of: carotenol
subclass of: tertiary alcohol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: neurosporene
definition: A carotenol obtained by formal hydration across the double bonds a position 1 of neurosporene.
imported from: chebi.owl
formula: C40H60O
inchikey: RFXBQLOSFSXIMN-URMRDFKVSA-N
mass: 556.905
monoisotopicmass: 556.464
smiles: C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
has_alternative_id: CHEBI:80158
database_cross_reference: CAS:2104-74-7
database_cross_reference: KEGG:C15892
database_cross_reference: KNApSAcK:C00000927
database_cross_reference: LIPID_MAPS_instance:LMPR01070113
database_cross_reference: MetaCyc:CPD-11463
database_cross_reference: PMID:1083252
database_cross_reference: PMID:17107420
database_cross_reference: PMID:17609942
database_cross_reference: PMID:7358679
database_cross_reference: PMID:9393712
database_cross_reference: PMID:9470222
has_exact_synonym: 1,2,7,8-tetrahydro-psi,psi-caroten-1-ol
has_obo_namespace: chebi_ontology
has_related_synonym: (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,30-undecaen-2-ol
has_related_synonym: 1-hydroxy-1,2-dihydroneurosporene
has_related_synonym: 1-hydroxy-all-trans-1,2-dihydro-neurosporene
has_related_synonym: 1-hydroxy-all-trans-1,2-dihydroneurosporene
has_related_synonym: 1-hydroxyneurosporene
has_related_synonym: Hydroxyneurosporene
has_related_synonym: OH-Neurosporene
id: CHEBI:138077
in_subset: 3 STAR

1-(1Z-octadecenyl)-sn-glycero-3-phosphate
type: Class
subclass of: CHEBI_73423
definition: A 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl.
imported from: chebi.owl
formula: C21H43O6P
inchikey: OZJLEDRUBLSXFE-RPBSFSNWSA-N
mass: 422.537
monoisotopicmass: 422.280
smiles: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)O)(=O)(O)O
has_exact_synonym: (2R)-2-hydroxy-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1Z-octadecenyl)-Lyso-PA
id: CHEBI:138097
in_subset: 3 STAR

2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
type: Class
subclass of: prostanoid
subclass of: CHEBI_35924
subclass of: CHEBI_57875
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl.
imported from: chebi.owl
formula: C28H50NO11P
inchi: InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
inchikey: TYNKWIHBJRQZNW-BWEJQOJRSA-N
mass: 607.672
monoisotopicmass: 607.312
smiles: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)=O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-2-{[(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(prostaglandin G2)-LPC
has_related_synonym: 2-(prostaglandin G2)-sn-glycero-3-phosphocholine
id: CHEBI:138100
in_subset: 3 STAR

2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
type: Class
subclass of: secondary allylic alcohol
subclass of: prostanoid
subclass of: CHEBI_57875
definition: A prostanoid-LPC that is the ammonium betaine of a 2-(prostaglandin H2)-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH group; major species at pH 7.3.
imported from: chebi.owl
formula: C28H50NO10P
inchi: InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
inchikey: QNEYMHCJQNZTAZ-BWEJQOJRSA-N
mass: 591.672
monoisotopicmass: 591.317
smiles: P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)OO2)=O
database_cross_reference: PMID:27642067
has_exact_synonym: (2R)-3-hydroxy-2-{[(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(prostaglandin H2)-sn-glycero-3-phosphocholine
has_related_synonym: 2-[(9S,11R)-epidioxy-15(S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphocholine
id: CHEBI:138101
in_subset: 3 STAR

1,2-dihexanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 12:0
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
definition: A phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl.
imported from: chebi.owl
formula: C20H40NO8P
inchi: InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/t18-/m1/s1
inchikey: DVZARZBAWHITHR-GOSISDBHSA-N
mass: 453.508
monoisotopicmass: 453.249
database_cross_reference: PMID:21472613
database_cross_reference: PMID:21709321
database_cross_reference: PMID:22196024
database_cross_reference: PMID:22605381
database_cross_reference: PMID:22965711
database_cross_reference: PMID:23315717
database_cross_reference: PMID:23441840
database_cross_reference: PMID:23687989
database_cross_reference: PMID:23750918
database_cross_reference: PMID:24116385
database_cross_reference: PMID:24168642
database_cross_reference: PMID:25913903
database_cross_reference: PMID:26092346
database_cross_reference: PMID:26181234
database_cross_reference: PMID:26341141
database_cross_reference: PMID:26593649
database_cross_reference: PMID:26616009
database_cross_reference: PMID:27241126
database_cross_reference: PMID:27285636
database_cross_reference: PMID:28138522
database_cross_reference: PMID:28763231
database_cross_reference: PMID:28805070
database_cross_reference: PMID:28865760
database_cross_reference: Reaxys:3723983
has_exact_synonym: (2R)-2,3-bis(hexanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1,2-dihexanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: PC(6:0/6:0)
has_related_synonym: phosphatidylcholine (6:0/6:0)
id: CHEBI:138194
in_subset: 3 STAR

1,2-diheptanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 14:0
subclass of: Restriction
  on property: has role
  some values from: detergent
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: A phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl.
imported from: chebi.owl
formula: C22H44NO8P
inchi: InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1
inchikey: RBFSPQDASPEAID-HXUWFJFHSA-N
mass: 481.561
monoisotopicmass: 481.280
database_cross_reference: CAS:39036-04-9
database_cross_reference: PMID:15576093
database_cross_reference: PMID:20176106
database_cross_reference: PMID:21335019
database_cross_reference: PMID:21336348
database_cross_reference: PMID:21520910
database_cross_reference: PMID:21536301
database_cross_reference: PMID:22155023
database_cross_reference: PMID:22605381
database_cross_reference: PMID:23160927
database_cross_reference: PMID:23732681
database_cross_reference: PMID:26383645
database_cross_reference: Reaxys:1917581
has_exact_synonym: (2R)-2,3-bis(heptanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1,2-diheptanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: Diheptanoyllecithin
has_related_synonym: L-alpha-Diheptanoyllecithin
has_related_synonym: L-alpha-Diheptanoylphosphatidylcholine
has_related_synonym: PC(7:0/7:0)
has_related_synonym: alpha-L-Diheptanoylphosphatidylcholine
has_related_synonym: phosphatidylcholine (7:0/7:0)
id: CHEBI:138195
in_subset: 3 STAR

1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 13:0
subclass of: 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: A 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl.
imported from: chebi.owl
formula: C21H42NO8P
inchi: InChI=1S/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
inchikey: FKCJGWFCANEGLV-LJQANCHMSA-N
mass: 467.535
monoisotopicmass: 467.265
database_cross_reference: PMID:22605381
has_exact_synonym: (2R)-2-(heptanoyloxy)-3-(hexanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-hexanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: phosphatidylcholine (6:0/7:0)
id: CHEBI:138197
in_subset: 3 STAR

1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 13:0
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: A phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively.
imported from: chebi.owl
formula: C21H42NO8P
inchi: InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
inchikey: ILEMXBCROCGAHC-LJQANCHMSA-N
mass: 467.535
monoisotopicmass: 467.265
has_exact_synonym: (2R)-3-(heptanoyloxy)-2-(hexanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: phosphatidylcholine (7:0/6:0)
id: CHEBI:138198
in_subset: 3 STAR

1-hexadecanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_77369
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as heptanoyl.
imported from: chebi.owl
formula: C31H62NO8P
inchi: InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-23-30(33)37-27-29(40-31(34)24-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1
inchikey: FNMPMPYALKNMBE-GDLZYMKVSA-N
mass: 607.801
monoisotopicmass: 607.421
database_cross_reference: PMID:22605381
has_exact_synonym: (2R)-2-(heptanoyloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-hexadecanoyl-2-heptanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-palmitoyl-2-heptanoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(16:0/7:0)
has_related_synonym: phosphatidylcholine (16:0/7:0)
id: CHEBI:138199
in_subset: 3 STAR

1-heptanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_75279
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: 1-acyl-2-palmitoyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as heptanoyl.
imported from: chebi.owl
formula: C31H62NO8P
inchi: InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1
inchikey: DGIVTKVYWNNXNU-GDLZYMKVSA-N
mass: 607.801
monoisotopicmass: 607.421
database_cross_reference: PMID:22605381
has_exact_synonym: (2R)-3-(heptanoyloxy)-2-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-heptanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptanoyl-2-palmitoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(7:0/16:0)
has_related_synonym: phosphatidylcholine (7:0/16:0)
id: CHEBI:138200
in_subset: 3 STAR

(13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid
type: Class
subclass of: docosanoid
subclass of: organic sulfide
subclass of: CHEBI_35681
subclass of: CHEBI_35692
subclass of: CHEBI_47910
definition: A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage.
imported from: chebi.owl
formula: C25H37NO5S
inchi: InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
inchikey: GIIVKOKEBBFSDI-AIYHDIOKSA-N
mass: 463.632
monoisotopicmass: 463.239
smiles: N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O
database_cross_reference: PMID:26881986
database_cross_reference: PMID:27791009
database_cross_reference: Reaxys:28337235
has_exact_synonym: (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: MCTR3
id: CHEBI:138209
in_subset: 3 STAR

1-octadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57643
subclass of: Restriction
  on property: has functional parent
  some values from: valeric acid
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively.
imported from: chebi.owl
formula: C31H62NO8P
inchikey: MPCREWBYZXMEFD-GDLZYMKVSA-N
mass: 607.801
monoisotopicmass: 607.421
database_cross_reference: PMID:21926997
database_cross_reference: Reaxys:29225581
has_exact_synonym: (2R)-3-(octadecanoyloxy)-2-(pentanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-octadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-stearoyl-2-pentanoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-stearoyl-2-valeryl-sn-glycero-3-phosphocholine
has_related_synonym: phosphatidylcholine (18:0/5:0)
id: CHEBI:138211
in_subset: 3 STAR

1-octadecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_85564
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
definition: A phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and hexanoyl respectively.
imported from: chebi.owl
formula: C32H64NO8P
inchikey: WAXXWSHAPYWALO-SSEXGKCCSA-N
mass: 621.827
monoisotopicmass: 621.437
database_cross_reference: PMID:21926997
has_exact_synonym: (2R)-2-(hexanoyloxy)-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-octadecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-stearoyl-2-caproyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-stearoyl-2-hexanoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(18:0/6:0)
has_related_synonym: phosphatidylcholine (18:0/6:0)
id: CHEBI:138212
in_subset: 3 STAR

1-octadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_72423
subclass of: Restriction
  on property: has functional parent
  some values from: octanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
definition: A phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively.
imported from: chebi.owl
formula: C34H68NO8P
inchikey: DLNRUGDIZLLLEA-JGCGQSQUSA-N
mass: 649.881
monoisotopicmass: 649.468
database_cross_reference: PMID:21926997
database_cross_reference: PMID:9449334
has_exact_synonym: (2R)-3-(octadecanoyloxy)-2-(octanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-octadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-stearoyl-2-capryloyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-stearoyl-2-octanoyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(18:0/8:0)
has_related_synonym: phosphatidylcholine 18:0/8:0
id: CHEBI:138213
in_subset: 3 STAR

1-octadecanoyl-2-nonanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: phosphatidylcholine 27:0
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: nonanoic acid
definition: A phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively.
imported from: chebi.owl
formula: C35H70NO8P
inchikey: CLUNFPZKGTYNMF-MGBGTMOVSA-N
mass: 663.907
monoisotopicmass: 663.484
database_cross_reference: PMID:21926997
has_exact_synonym: (2R)-2-(nonanoyloxy)-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-octadecanoyl-2-nonanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-stearoyl-2-nonanoyl-sn-glycero-3-phosphocholine zwitterion
has_related_synonym: PC(18:0/9:0)
has_related_synonym: phosphatidylcholine 18:0/9:0
id: CHEBI:138214
in_subset: 3 STAR

1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_65303
subclass of: Restriction
  on property: has functional parent
  some values from: octadecanoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: dodecanoic acid
definition: A phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively.
imported from: chebi.owl
formula: C38H76NO8P
inchikey: BRNGDJBMPAYDPP-PSXMRANNSA-N
mass: 705.987
monoisotopicmass: 705.531
has_exact_synonym: (2R)-2-(dodecanoyloxy)-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-stearoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-stearoyl-2-lauroyl-sn-glycero-3-phosphocholine
has_related_synonym: phosphatidylcholine 18:0/12:0
id: CHEBI:138215
in_subset: 3 STAR

2-hydroxy-7,8-dihydropteroic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: CHEBI_38795
definition: A member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function.
imported from: chebi.owl
formula: C14H14N6O4
inchi: InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)
inchikey: GIQHIMWSWCCNJG-UHFFFAOYSA-N
mass: 330.299
monoisotopicmass: 330.108
database_cross_reference: PMID:23118010
database_cross_reference: PMID:24366731
has_exact_synonym: 4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-2-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: H2PtePAS
id: CHEBI:138237
in_subset: 3 STAR

D-sorbitol-(13)C6
type: Class
subclass of: D-glucitol
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+/i1+1,2+1,3+1,4+1,5+1,6+1
inchikey: FBPFZTCFMRRESA-ZJKSLYJDSA-N
mass: 182.172
monoisotopicmass: 182.079
has_obo_namespace: chebi_ontology
id: CHEBI:138264
in_subset: 1 STAR

2-heptanoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_57875
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_45571
definition: A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as heptanoyl.
imported from: chebi.owl
formula: C15H32NO7P
inchi: InChI=1S/C15H32NO7P/c1-5-6-7-8-9-15(18)23-14(12-17)13-22-24(19,20)21-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1
inchikey: XHIJUZNRGPLVKF-CQSZACIVSA-N
mass: 369.391
monoisotopicmass: 369.192
smiles: P(OC[C@@H](CO)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]
database_cross_reference: PMID:22605381
has_exact_synonym: (2R)-2-(heptanoyloxy)-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 2-heptanoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-heptanoyl-sn-lysophosphatidylcholine
has_related_synonym: LPC(0:0/7:0)
has_related_synonym: lysophosphatidylcholine 0:0/7:0
id: CHEBI:138266
in_subset: 3 STAR

lysophosphatidylcholine O-18:4
type: Class
subclass of: CHEBI_64590
imported from: chebi.owl
formula: C26H48NO6P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: GPCho(O-18:4)
has_related_synonym: LPC O-18:4
has_related_synonym: LysoPC(18:4e)
has_related_synonym: LysoPC(O-18:4)
has_related_synonym: PC O-18:4_0:0
id: CHEBI:138336
in_subset: 1 STAR

N-heptacosatrienoylsphingosine-1-phosphocholine
type: Class
subclass of: sphingomyelin 45:4
subclass of: sphingomyelin d18:1
imported from: chebi.owl
formula: C50H95N2O6P
mass: 491.622
monoisotopicmass: 491.325
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:1/27:3)
id: CHEBI:138343
in_subset: 1 STAR

sphingomyelin 45:4
type: Class
subclass of: CHEBI_64583
imported from: chebi.owl
formula: C50H95N2O6P
mass: 282.231
monoisotopicmass: 282.098
smiles: *[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: SM 45:4
has_related_synonym: SM(45:4)
has_related_synonym: sphingomyelin(45:4)
id: CHEBI:138344
in_subset: 1 STAR

PC(18:2/16:1)
type: Class
subclass of: CHEBI_64424
imported from: chebi.owl
formula: C42H78NO8P
mass: 311.226
monoisotopicmass: 311.077
smiles: [C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC 18:2/16:1
has_related_synonym: phosphatidylcholine (18:2/16:1)
id: CHEBI:138447
in_subset: 1 STAR

PC(O-16:0/20:4)
type: Class
subclass of: CHEBI_67064
imported from: chebi.owl
formula: C44H82NO7P
mass: 255.206
monoisotopicmass: 255.087
smiles: [C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]
has_obo_namespace: chebi_ontology
has_related_synonym: PC 16:0e/20:4
has_related_synonym: PC O-16:0/20:4
has_related_synonym: PC(16:0e/20:4)
has_related_synonym: phosphatidylcholine O-16:0/20:4
id: CHEBI:138448
in_subset: 1 STAR

N(5),N(5),N(5)-trimethyl-N(2)-[(3R)-3-(acyloxy)acyl]-L-ornithine betaine
type: Class
subclass of: amino-acid betaine
definition: An amino-acid betaine obtained by deprotonation of the carboxy group of any N(5),N(5),N(5)-trimethyl-N(2)-[(3R)-3-(acyloxy)acyl]-L-ornithine; major species at pH 7.3.
imported from: chebi.owl
formula: C13H22N2O5R2
mass: 286.325
monoisotopicmass: 286.153
smiles: *[C@H](CC(N[C@H](C([O-])=O)CCC[N+](C)(C)C)=O)OC(C*)=O
database_cross_reference: MetaCyc:NNN-Trimethyl-Ornithine-Lipid
database_cross_reference: PMID:25925947
has_obo_namespace: chebi_ontology
has_related_synonym: an N,N,N-trimethylornithine lipid
id: CHEBI:138481
in_subset: 3 STAR

Glu-Trp-Asp-Arg
type: Class
subclass of: L-arginine
subclass of: L-aspartic acid
subclass of: CHEBI_48030
subclass of: Restriction
  on property: has functional parent
  some values from: L-glutamic acid
imported from: chebi.owl
formula: C26H36N8O9
inchi: InChI=1S/C26H36N8O9/c27-15(7-8-20(35)36)22(39)33-18(10-13-12-31-16-5-2-1-4-14(13)16)23(40)34-19(11-21(37)38)24(41)32-17(25(42)43)6-3-9-30-26(28)29/h1-2,4-5,12,15,17-19,31H,3,6-11,27H2,(H,32,41)(H,33,39)(H,34,40)(H,35,36)(H,37,38)(H,42,43)(H4,28,29,30)/t15-,17-,18-,19-/m0/s1
inchikey: PEKRLYMGPZFTCB-WNHJNPCNSA-N
mass: 604.613
monoisotopicmass: 604.261
has_exact_synonym: L-alpha-glutamyl-L-tryptophyl-L-alpha-aspartyl-L-arginine
has_obo_namespace: chebi_ontology
has_related_synonym: E-W-D-R
has_related_synonym: EWDR
has_related_synonym: L-Glu-L-Trp-L-Asp-L-Arg
id: CHEBI:138509
in_subset: 1 STAR

N-(9Z-octadecenoyl)-hexadecasphing-4-enine-1-phosphocholine
type: Class
subclass of: CHEBI_64587
imported from: chebi.owl
formula: C39H77N2O6P
inchikey: QQFVICUNTBNUKN-QQRIYSRRSA-N
mass: 701.014
monoisotopicmass: 700.552
smiles: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMSP03010040
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d16:1/18:1)
id: CHEBI:138571
in_subset: 1 STAR

N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine
type: Class
subclass of: CHEBI_72518
imported from: chebi.owl
formula: C41H83N2O6P
inchikey: CYAOJEYKBPRRNW-YJFXYUILSA-N
mass: 731.083
monoisotopicmass: 730.599
database_cross_reference: LIPID_MAPS_instance:LMSP03010052
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d16:1/20:0)
id: CHEBI:138572
in_subset: 1 STAR

N-(11Z-eicosenoyl)-hexadecasphing-4-enine-1-phosphocholine
type: Class
subclass of: CHEBI_72519
imported from: chebi.owl
formula: C41H81N2O6P
inchikey: YTBRKOHFRDWGKO-XZNYDZQTSA-N
mass: 729.067
monoisotopicmass: 728.583
smiles: [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMSP03010048
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d16:1/20:1)
id: CHEBI:138573
in_subset: 1 STAR

N-(docosanoyl)-hexadecasphing-4-enine-1-phosphocholine
type: Class
subclass of: CHEBI_72523
imported from: chebi.owl
formula: C43H87N2O6P
inchikey: XNBRFUCJENKXCT-SVLGDMRNSA-N
mass: 759.136
monoisotopicmass: 758.630
database_cross_reference: LIPID_MAPS_instance:LMSP03010061
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d16:1/22:0)
id: CHEBI:138574
in_subset: 1 STAR

N-(pentacosanoyl)-hexadecasphing-4-enine-1-phosphocholine
type: Class
subclass of: CHEBI_83893
imported from: chebi.owl
formula: C46H93N2O6P
inchikey: LQSSZIQDYCHSLD-NMIJJABPSA-N
mass: 801.216
monoisotopicmass: 800.677
database_cross_reference: LIPID_MAPS_instance:LMSP03010076
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d16:1/25:0)
id: CHEBI:138575
in_subset: 1 STAR

N-(tetradecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72510
imported from: chebi.owl
formula: C37H73N2O6P
inchi: InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h10,12,28,30,35-36,40H,6-9,11,13-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b12-10-,30-28+/t35-,36+/m0/s1
inchikey: PEJGMBUENJSLLH-RHAKMSQVSA-N
mass: 672.961
monoisotopicmass: 672.521
database_cross_reference: LIPID_MAPS_instance:LMSP03010034
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/14:0)
id: CHEBI:138576
in_subset: 1 STAR

N-(tetracosanoyl)-4E,14Z-sphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72534
imported from: chebi.owl
formula: C47H93N2O6P
inchikey: DACOGJMBYLZYDH-GXJPFUDISA-N
mass: 813.227
monoisotopicmass: 812.677
database_cross_reference: LIPID_MAPS_instance:LMSP03010081
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/24:0)
id: CHEBI:138577
in_subset: 1 STAR

N-(15Z-tetracosenoyl)-4E,14Z-sphingadienine-1-phosphocholine
type: Class
subclass of: CHEBI_72535
imported from: chebi.owl
formula: C47H91N2O6P
inchikey: TXFLWJQVQCDUDZ-BRUGZULGSA-N
mass: 811.211
monoisotopicmass: 810.661
smiles: [C@]([C@@](/C=C/CCCCCCCC/C=C\CCC)(O)[H])(NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
database_cross_reference: LIPID_MAPS_instance:LMSP03010080
has_obo_namespace: chebi_ontology
has_related_synonym: SM(d18:2/24:1)
id: CHEBI:138578
in_subset: 1 STAR

6-(N-acetyl-alpha-D-glucosaminyl-1-phospho)-alpha-D-mannoside
type: Class
subclass of: N-acyl-D-glucosamine 1-phosphate
subclass of: glucosamine phosphate
subclass of: carbohydrate phosphate
subclass of: alpha-D-mannoside
subclass of: CHEBI_35313
subclass of: CHEBI_37549
subclass of: Restriction
  on property: has functional parent
  some values from: 6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose
definition: Any alpha-D-mannoside derived from 6-(N-acetyl-alpha-D-glucosaminyl-1-phospho)-alpha-D-mannose.
imported from: chebi.owl
formula: C14H25NO14PR
mass: 462.321
monoisotopicmass: 462.101
database_cross_reference: PMID:22266136
has_obo_namespace: chebi_ontology
id: CHEBI:138580
in_subset: 3 STAR

6-phospho-alpha-D-mannoside
type: Class
subclass of: alpha-D-mannoside
subclass of: CHEBI_37549
definition: Any alpha-D-mannoside derived from 6-phospho-alpha-D-mannose.
imported from: chebi.owl
formula: C6H12O9PR
mass: 259.128
monoisotopicmass: 259.022
database_cross_reference: PMID:22266136
has_obo_namespace: chebi_ontology
has_related_synonym: 6-phospho-alpha-D-mannopyranoside
id: CHEBI:138581
in_subset: 3 STAR

6-(alpha-D-glucose-1-phospho)-alpha-D-mannoside
type: Class
subclass of: alpha-D-hexose 1-phosphate
subclass of: alpha-D-mannoside
subclass of: CHEBI_37549
definition: Any alpha-D-mannoside derived from 6-(alpha-D-glucose-1-phospho)-alpha-D-mannose.
imported from: chebi.owl
formula: C12H22O14PR
mass: 421.269
monoisotopicmass: 421.075
has_obo_namespace: chebi_ontology
id: CHEBI:138657
in_subset: 3 STAR

gas molecular entity
type: Class
subclass of: CHEBI_33579
definition: Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa).
imported from: chebi.owl
database_cross_reference: Wikipedia:https://en.wikipedia.org/wiki/Gas
has_obo_namespace: chebi_ontology
has_related_synonym: gas molecular entities
has_related_synonym: gaseous molecular entities
has_related_synonym: gaseous molecular entity
id: CHEBI:138675
in_subset: 3 STAR

oxolinic acid
type: Class
subclass of: quinolinemonocarboxylic acid
subclass of: organic heterotricyclic compound
subclass of: CHEBI_33859
subclass of: CHEBI_38104
subclass of: CHEBI_86324
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
definition: 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.
imported from: chebi.owl
formula: C13H11NO5
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)
inchikey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
mass: 261.23010
monoisotopicmass: 261.064
smiles: CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12
has_alternative_id: CHEBI:44731
has_alternative_id: CHEBI:7848
database_cross_reference: Beilstein:620635
database_cross_reference: CAS:14698-29-4
database_cross_reference: Drug_Central:2024
database_cross_reference: Gmelin:2609419
database_cross_reference: KEGG:C11342
database_cross_reference: KEGG:D02301
database_cross_reference: LINCS:LSM-5811
database_cross_reference: PDBeChem:OXI
database_cross_reference: PMID:1245092
database_cross_reference: PMID:1650428
database_cross_reference: PMID:19596082
database_cross_reference: PMID:20151406
database_cross_reference: PMID:22670590
database_cross_reference: PMID:23353085
database_cross_reference: PMID:23773949
database_cross_reference: PMID:23816421
database_cross_reference: PMID:26678217
database_cross_reference: PMID:26920300
database_cross_reference: PMID:4616804
database_cross_reference: Patent:US3287458
database_cross_reference: Reaxys:620635
database_cross_reference: Wikipedia:Oxolinic_acid
has_exact_synonym: 5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid
has_related_synonym: 1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid
has_related_synonym: 5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid
has_related_synonym: OA
has_related_synonym: acide oxolinique
has_related_synonym: acido oxolinico
has_related_synonym: acidum oxolinicum
has_related_synonym: oxolinic acid
id: CHEBI:138856
in_subset: 3 STAR

meso-zeaxanthin
type: Class
subclass of: carotenol
subclass of: Restriction
  on property: has parent hydride
  some values from: beta-carotene
imported from: chebi.owl
formula: C40H56O2
inchikey: JKQXZKUSFCKOGQ-YOPUJPICSA-N
mass: 568.873
monoisotopicmass: 568.428
smiles: C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C
database_cross_reference: PMID:28874556
database_cross_reference: Wikipedia:Meso-zeaxanthin
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,3'S)-zeaxanthin
id: CHEBI:138919
in_subset: 2 STAR

1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36702
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_48131
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively.
imported from: chebi.owl
formula: C33H66NO9P
inchi: InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1
inchikey: ZDFOCDTXDPKJKA-WJOKGBTCSA-N
mass: 651.853
monoisotopicmass: 651.448
database_cross_reference: PMID:19104905
database_cross_reference: PMID:25247479
database_cross_reference: Reaxys:15471660
has_exact_synonym: (2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-hexadecyl-2-azelaoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-O-hexadecyl-2-nonadioyl-sn-glycero-3-phosphocholine
has_related_synonym: PC(O-16:0/9:0(COOH))
has_related_synonym: azelaoyl PAF
id: CHEBI:138940
in_subset: 3 STAR

hemisuccinate
type: Class
subclass of: CHEBI_36181
subclass of: CHEBI_36244
definition: A succinate ester in which only one of the carboxy groups of succinic acid has been esterified.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hemisuccinates
id: CHEBI:138979
in_subset: 3 STAR

carotenoid psi-end group
type: Class
subclass of: terpenoid
definition: Any carotenoid derivative with a psi-end group
imported from: chebi.owl
formula: C19H27R
mass: 255.418
monoisotopicmass: 255.211
smiles: C(=C(\CCC=C(C)C)/C)/C=C/C(=C/C=C/C(=C/*)/C)/C
database_cross_reference: MetaCyc:Carotenoid-psi-end-group
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid psi-end group
id: CHEBI:139114
in_subset: 2 STAR

carotenoid epsilon-end group
type: Class
subclass of: carotenoid
definition: Any carotenoid derivative with an epsilon-end group
imported from: chebi.owl
formula: C19H27R
mass: 255.418
monoisotopicmass: 255.211
smiles: [C@@H]1(C(=CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C
database_cross_reference: MetaCyc:Carotenoid-epsilon-end-group
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid epsilon-end group
id: CHEBI:139115
in_subset: 2 STAR

carotenoid beta-end group
type: Class
subclass of: carotenoid
definition: Any carotenoid derivative with an beta-end group
imported from: chebi.owl
formula: C19H27R
mass: 255.418
monoisotopicmass: 255.211
smiles: C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C
database_cross_reference: MetaCyc:Carotenoid-beta-end-group
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid beta-end group
id: CHEBI:139120
in_subset: 2 STAR

carotenoid phi-end group
type: Class
subclass of: carotenoid
imported from: chebi.owl
formula: C19H23R
mass: 251.387
monoisotopicmass: 251.180
smiles: C=1(C(=CC=C(C1C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C
database_cross_reference: MetaCyc:Carotenoid-phi-end-group
database_cross_reference: PMID:10395965
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid phi-end group
id: CHEBI:139129
in_subset: 2 STAR

carotenoid chi-end group
type: Class
subclass of: carotenoid
imported from: chebi.owl
formula: C19H23R
mass: 251.387
monoisotopicmass: 251.180
smiles: C=1(C=CC(=C(C1C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C
database_cross_reference: MetaCyc:Carotenoid-chi-end-group
database_cross_reference: PMID:18849428
database_cross_reference: PMID:22070388
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid chi-end group
id: CHEBI:139130
in_subset: 2 STAR

poly(ethylene glycol) derivative
type: Class
subclass of: CHEBI_46774
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_46793
definition: A polyether that is any poly(ethylene glycol) in which one or both of the terminal hydroxy groups has been substituted or undergone modification.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: PEG derivative
has_related_synonym: PEG derivatives
has_related_synonym: PEO derivative
has_related_synonym: PEO derivatives
has_related_synonym: POE derivative
has_related_synonym: POE derivatives
has_related_synonym: poly(ethylene glycol) derivatives
has_related_synonym: poly(ethyleneoxide) derivative
has_related_synonym: poly(ethyleneoxide) derivatives
has_related_synonym: poly(oxyethylene) derivative
has_related_synonym: poly(oxyethylene) derivatives
id: CHEBI:139322
in_subset: 3 STAR

3,5-dibromo-4-hydroxybenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: CHEBI_37149
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 3,5-dibromo-4-hydroxybenzoate
definition: A monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring.
imported from: chebi.owl
formula: C7H4Br2O3
inchi: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
inchikey: PHWAJJWKNLWZGJ-UHFFFAOYSA-N
mass: 295.91286
monoisotopicmass: 293.853
smiles: OC(=O)c1cc(Br)c(O)c(Br)c1
database_cross_reference: Beilstein:2416147
database_cross_reference: CAS:3337-62-0
database_cross_reference: KEGG:C03925
database_cross_reference: PMID:15589368
database_cross_reference: Reaxys:2416147
has_exact_synonym: 3,5-dibromo-4-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,5-Dibrom-4-hydroxy-benzoesaeure
has_related_synonym: 3,5-dibromo-p-salicylic acid
has_related_synonym: DiBrHBz
has_related_synonym: acide dibromo-3,5 hydroxy-4-benzoique
has_related_synonym: bromoxynylbenzoic acid
id: CHEBI:1395
in_subset: 3 STAR

3,5-dihydroxyanthranilic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: CHEBI_48975
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilic acid
definition: A dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2.
imported from: chebi.owl
formula: C7H7NO4
inchi: InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)
inchikey: FNJVIEZDTMREOQ-UHFFFAOYSA-N
mass: 169.13482
monoisotopicmass: 169.038
smiles: Nc1c(O)cc(O)cc1C(O)=O
database_cross_reference: KEGG:C11465
has_exact_synonym: 2-amino-3,5-dihydroxybenzoic acid
has_exact_synonym: 3,5-Dihydroxyanthranilic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,5-Dihydroxyanthranilate
id: CHEBI:1403
in_subset: 3 STAR

D-glucose 6-phosphate
type: Class
subclass of: D-aldohexose 6-phosphate
subclass of: D-glucose monophosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucose
definition: A D-glucose monophosphate in which the phosphate group is attached to position 6.
imported from: chebi.owl
formula: C6H13O9P
mass: 260.13578
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-phosphono-D-glucose
has_related_synonym: D-glucose 6-(dihydrogen phosphate)
id: CHEBI:14314
in_subset: 3 STAR

glutamate(1-)
type: Class
subclass of: CHEBI_33558
subclass of: Restriction
  on property: is conjugate acid of
  some values from: glutamate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: glutamic acid
definition: An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group
imported from: chebi.owl
formula: C5H8NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1
inchikey: WHUUTDBJXJRKMK-UHFFFAOYSA-M
mass: 146.12136
monoisotopicmass: 146.045
smiles: [NH3+]C(CCC([O-])=O)C([O-])=O
database_cross_reference: Gmelin:327908
has_exact_synonym: glutamate(1-)
has_exact_synonym: hydrogen glutamate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-ammoniopentanedioate
has_related_synonym: glutamate
has_related_synonym: glutamic acid monoanion
id: CHEBI:14321
in_subset: 3 STAR

glycerol 1-phosphate
type: Class
subclass of: glycerol monophosphate
definition: A glycerol monophosphate having the phosphate group located at position 1.
imported from: chebi.owl
formula: C3H9O6P
inchi: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
inchikey: AWUCVROLDVIAJX-UHFFFAOYSA-N
mass: 172.07370
monoisotopicmass: 172.014
smiles: OCC(O)COP(O)(O)=O
database_cross_reference: CAS:57-03-4
database_cross_reference: HMDB:HMDB0000126
database_cross_reference: KEGG:C03189
database_cross_reference: MetaCyc:Glycerol-1-phosphate
database_cross_reference: PMID:1694860
database_cross_reference: PMID:22770225
database_cross_reference: PMID:6083437
database_cross_reference: Reaxys:1723974
database_cross_reference: Wikipedia:Glycerol_1-phosphate
has_exact_synonym: 2,3-dihydroxypropyl dihydrogen phosphate
has_exact_synonym: Glycerol 1-phosphate
has_exact_synonym: glycerol 1-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3-propanetriol, 1-(dihydrogen phosphate)
has_related_synonym: 1-glycerophosphate
has_related_synonym: 1-glycerophosphoric acid
has_related_synonym: 1-phosphoglycerol
has_related_synonym: 2,3-dihydroxypropyl dihydrogen phosphate
has_related_synonym: 2,3-hydroxy-1-propyl dihydrogen phosphate
has_related_synonym: 3-glycerophosphate
has_related_synonym: D,L-alpha-glycerol-phosphate
has_related_synonym: DL-Glycerol 3-phosphate
has_related_synonym: DL-Glyceryl 1-phosphate
has_related_synonym: DL-glycerol 1-phosphate
has_related_synonym: PG
has_related_synonym: alpha-glycerophosphoric acid
has_related_synonym: alpha-phosphoglycerol
has_related_synonym: glycerol alpha-phosphate
has_related_synonym: rac-Glycerol 1-phosphate
id: CHEBI:14336
in_subset: 3 STAR

acetylacetone
type: Class
subclass of: CHEBI_67265
definition: A beta-diketone that is pentane in which the hydrogens at positions 2 and 4 are replaced by oxo groups.
imported from: chebi.owl
formula: C5H8O2
inchi: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
inchikey: YRKCREAYFQTBPV-UHFFFAOYSA-N
mass: 100.11582
monoisotopicmass: 100.052
smiles: CC(=O)CC(C)=O
database_cross_reference: Beilstein:741937
database_cross_reference: CAS:123-54-6
database_cross_reference: Gmelin:2537
database_cross_reference: HMDB:HMDB0031648
database_cross_reference: KEGG:C15499
database_cross_reference: MetaCyc:CPD-8879
database_cross_reference: PMID:24445259
database_cross_reference: Reaxys:741937
database_cross_reference: Wikipedia:Acetylacetone
has_exact_synonym: Acetylacetone
has_exact_synonym: acetylacetone
has_exact_synonym: pentane-2,4-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4-Dioxopentane
has_related_synonym: 2,4-dioxopentane
has_related_synonym: 2,4-pentadione
has_related_synonym: 2,4-pentanedione
has_related_synonym: ACAC
has_related_synonym: CH3-CO-CH2-CO-CH3
has_related_synonym: Hacac
has_related_synonym: acetoacetone
has_related_synonym: acetyl 2-propanone
has_related_synonym: pentan-2,4-dione
id: CHEBI:14750
in_subset: 3 STAR

prephytoene diphosphate
type: Class
subclass of: carotenoid
subclass of: terpenyl phosphate
imported from: chebi.owl
formula: C40H68O7P2
inchi: InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+
inchikey: RVCNKTPCHZNAAO-QKUGLALCSA-N
mass: 722.91124
monoisotopicmass: 722.444
has_exact_synonym: prephytoene diphosphate
has_obo_namespace: chebi_ontology
id: CHEBI:14885
in_subset: 3 STAR

tigecycline
type: Class
subclass of: tetracyclines
definition: 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.
imported from: chebi.owl
formula: C29H39N5O8
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
inchikey: FPZLLRFZJZRHSY-HJYUBDRYSA-N
mass: 585.64870
monoisotopicmass: 585.280
has_alternative_id: CHEBI:29696
has_alternative_id: CHEBI:473970
database_cross_reference: CAS:220620-09-7
database_cross_reference: DrugBank:DB00560
database_cross_reference: Drug_Central:2661
database_cross_reference: KEGG:C12012
database_cross_reference: KEGG:D01079
database_cross_reference: PMID:17194827
database_cross_reference: PMID:17210772
database_cross_reference: PMID:17220399
database_cross_reference: PMID:17307973
database_cross_reference: PMID:17353238
database_cross_reference: PMID:17353249
database_cross_reference: Reaxys:8379453
has_exact_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
has_obo_namespace: chebi_ontology
has_related_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
id: CHEBI:149836
in_subset: 3 STAR

dihydroriboflavins
type: Class
subclass of: flavin
subclass of: Restriction
  on property: has functional parent
  some values from: riboflavin
definition: A flavin obtained by formal addition of dihydrogen to the benzopteridine ring system of riboflavin.
imported from: chebi.owl
formula: C17H22N4O6
has_obo_namespace: chebi_ontology
id: CHEBI:15031
in_subset: 3 STAR

riboflavin cyclic 4',5'-phosphate
type: Class
subclass of: flavin mononucleotide
subclass of: pentitol phosphate
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: riboflavin
definition: A flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted to a cyclic hydrogen phosphate ester.
imported from: chebi.owl
formula: C17H19N4O8P
inchi: InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1
inchikey: CVZKYDYRJQYYDJ-SCRDCRAPSA-N
mass: 438.32850
monoisotopicmass: 438.094
database_cross_reference: HMDB:HMDB0059614
database_cross_reference: KEGG:C16071
database_cross_reference: MetaCyc:CPD-12658
database_cross_reference: Reaxys:65486
has_exact_synonym: 10-{(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]propyl}-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione
has_obo_namespace: chebi_ontology
has_related_synonym: cFMN
has_related_synonym: cyclic FMN
has_related_synonym: cyclic flavin mononucleotide
id: CHEBI:15045
in_subset: 3 STAR

selenate
type: Class
subclass of: CHEBI_33488
subclass of: CHEBI_79388
definition: A divalent inorganic anion obtained by removal of both protons from selenic acid.
imported from: chebi.owl
formula: O4Se
inchi: InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
inchikey: QYHFIVBSNOWOCQ-UHFFFAOYSA-L
mass: 142.95760
monoisotopicmass: 143.896
smiles: [O-][Se]([O-])(=O)=O
database_cross_reference: CAS:14124-68-6
database_cross_reference: PDBeChem:SE4
has_exact_synonym: Selenate
has_exact_synonym: selenate
has_exact_synonym: tetraoxidoselenate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: SELENATE ION
has_related_synonym: [SeO4](2-)
id: CHEBI:15075
in_subset: 3 STAR

tartrate(2-)
type: Class
subclass of: 2,3-dihydroxybutanedioate
subclass of: CHEBI_61336
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35397
imported from: chebi.owl
formula: C4H4O6
mass: 148.07096
database_cross_reference: Beilstein:5740673
has_exact_synonym: rel-(2R,3R)-2,3-dihydroxybutanedioate
has_obo_namespace: chebi_ontology
id: CHEBI:15193
in_subset: 3 STAR

tetrathionate(2-)
type: Class
subclass of: tetrathionate ion
subclass of: CHEBI_48154
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33113
imported from: chebi.owl
formula: O6S4
inchi: InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
inchikey: HPQYKCJIWQFJMS-UHFFFAOYSA-L
mass: 224.26040
monoisotopicmass: 223.858
smiles: [O-]S(=O)(=O)SSS([O-])(=O)=O
database_cross_reference: CAS:15536-54-6
database_cross_reference: Gmelin:3301
database_cross_reference: KEGG:C02084
has_exact_synonym: 2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)
has_exact_synonym: bis[(trioxidosulfato)sulfate](S--S)(2-)
has_exact_synonym: disulfanedisulfonate
has_obo_namespace: chebi_ontology
has_related_synonym: Tetrathionat
has_related_synonym: Tetrathionate
has_related_synonym: [O3SSSSO3](2-)
has_related_synonym: [S4O6](2-)
has_related_synonym: tetrathionate
has_related_synonym: tetrathionate ion(2-)
id: CHEBI:15226
in_subset: 3 STAR

thymidine 5'-monophosphate
type: Class
subclass of: thymidine phosphate
subclass of: CHEBI_36995
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: thymidine 5'-phosphate
id: CHEBI:15245
in_subset: 3 STAR

trichlorophenols
type: Class
subclass of: chlorobenzenes
subclass of: chlorophenol
definition: Any chlorophenol derivative that contains three covalently bonded chlorine atoms.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:15258
in_subset: 3 STAR

triphosphate ion
type: Class
subclass of: CHEBI_33461
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Triphosphat
has_related_synonym: triphosphate ions
id: CHEBI:15266
in_subset: 3 STAR

xanthine
type: Class
subclass of: oxopurine
subclass of: purine nucleobase
definition: A purine nucleobase found in humans and other organisms.
imported from: chebi.owl
formula: C5H4N4O2
database_cross_reference: ECMDB:ECMDB00292
database_cross_reference: KNApSAcK:C00019660
database_cross_reference: PMID:24629268
database_cross_reference: YMDB:YMDB00263
has_obo_namespace: chebi_ontology
id: CHEBI:15318
in_subset: 3 STAR

alanyl poly(glycerol phosphate)s
type: Class
subclass of: poly(glycerol phosphate) macromolecule
subclass of: CHEBI_36951
definition: A poly(glycerol phosphate) having an alanyl group attached to the hydroxy function of the repeating unit.
imported from: chebi.owl
formula: H2O(C6H12NO6P)n
has_alternative_id: CHEBI:13750
has_alternative_id: CHEBI:22282
has_alternative_id: CHEBI:2541
database_cross_reference: KEGG:C03999
has_obo_namespace: chebi_ontology
has_related_synonym: (D-Ala1->2Gro-1-P)n
has_related_synonym: Alanyl-poly(glycerolphosphate)
has_related_synonym: alanyl-poly(glycerolphosphate)
id: CHEBI:15338
in_subset: 3 STAR

beta-D-glucosiduronic acid
type: Class
subclass of: glucosiduronic acid
definition: A glucosiduronic acid resulting from the formal condensation of any substance with beta-D-glucuronic acid to form a glycosidic bond.
imported from: chebi.owl
formula: C6H9O7R
has_alternative_id: CHEBI:10404
has_alternative_id: CHEBI:13701
has_alternative_id: CHEBI:22803
database_cross_reference: KEGG:C03033
has_obo_namespace: chebi_ontology
has_related_synonym: Acceptor beta-D-glucuronoside
has_related_synonym: Glucuronide
has_related_synonym: beta-D-Glucuronide
has_related_synonym: beta-D-Glucuronoside
has_related_synonym: beta-D-glucosiduronic acids
has_related_synonym: beta-D-glucuronides
has_related_synonym: beta-D-glucuronosides
id: CHEBI:15341
in_subset: 3 STAR

acetaldehyde
type: Class
subclass of: aldehyde
definition: The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.
imported from: chebi.owl
formula: C2H4O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchikey: IKHGUXGNUITLKF-UHFFFAOYSA-N
mass: 44.05256
monoisotopicmass: 44.026
smiles: [H]C(C)=O
has_alternative_id: CHEBI:13703
has_alternative_id: CHEBI:22158
has_alternative_id: CHEBI:2383
has_alternative_id: CHEBI:40533
database_cross_reference: Beilstein:505984
database_cross_reference: CAS:75-07-0
database_cross_reference: Gmelin:779
database_cross_reference: HMDB:HMDB0000990
database_cross_reference: KEGG:C00084
database_cross_reference: KNApSAcK:C00007392
database_cross_reference: LINCS:LSM-37193
database_cross_reference: PDBeChem:ACU
database_cross_reference: PMID:11058591
database_cross_reference: PMID:110589
database_cross_reference: PMID:11087437
database_cross_reference: PMID:11290854
database_cross_reference: PMID:15239123
database_cross_reference: PMID:15833031
database_cross_reference: PMID:16404561
database_cross_reference: PMID:16485909
database_cross_reference: PMID:18001279
database_cross_reference: PMID:19396661
database_cross_reference: PMID:2233695
database_cross_reference: PMID:24282063
database_cross_reference: PMID:24326678
database_cross_reference: PMID:24503565
database_cross_reference: PMID:4239189
database_cross_reference: PMID:5526694
database_cross_reference: PMID:6036728
database_cross_reference: PMID:7163973
database_cross_reference: PMID:9171333
database_cross_reference: Reaxys:505984
database_cross_reference: UM-BBD_compID:c0160
database_cross_reference: Wikipedia:Acetaldehyde
has_exact_synonym: ACETALDEHYDE
has_exact_synonym: Acetaldehyde
has_exact_synonym: acetaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: Acetaldehyd
has_related_synonym: Azetaldehyd
has_related_synonym: Ethanal
has_related_synonym: acetaldehydes
has_related_synonym: acetic aldehyde
has_related_synonym: ethyl aldehyde
id: CHEBI:15343
in_subset: 3 STAR

acetoacetic acid
type: Class
subclass of: 3-oxo fatty acid
subclass of: CHEBI_73693
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: acetoacetate
definition: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.
imported from: chebi.owl
formula: C4H6O3
inchi: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
inchikey: WDJHALXBUFZDSR-UHFFFAOYSA-N
mass: 102.08864
monoisotopicmass: 102.032
smiles: CC(=O)CC(O)=O
has_alternative_id: CHEBI:22172
has_alternative_id: CHEBI:2391
has_alternative_id: CHEBI:40507
database_cross_reference: Beilstein:1747690
database_cross_reference: CAS:541-50-4
database_cross_reference: DrugBank:DB01762
database_cross_reference: HMDB:HMDB0000060
database_cross_reference: KEGG:C00164
database_cross_reference: KNApSAcK:C00007458
database_cross_reference: LIPID_MAPS_instance:LMFA01060003
database_cross_reference: MetaCyc:3-KETOBUTYRATE
database_cross_reference: PMID:17190852
database_cross_reference: PMID:20444635
database_cross_reference: PMID:21806064
database_cross_reference: PMID:22382897
database_cross_reference: PMID:3884391
database_cross_reference: Reaxys:1747690
database_cross_reference: UM-BBD_compID:c0069
database_cross_reference: Wikipedia:Acetoacetic_acid
has_exact_synonym: 3-oxobutanoic acid
has_exact_synonym: Acetoacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Ketobutyric acid
has_related_synonym: 3-Oxobutanoic acid
has_related_synonym: 3-Oxobutyric acid
has_related_synonym: 3-ketobutanoic acid
has_related_synonym: beta-Ketobutyric acid
id: CHEBI:15344
in_subset: 3 STAR

coenzyme A
type: Class
subclass of: adenosine bisphosphate
subclass of: Restriction
  on property: has functional parent
  some values from: ADP
definition: A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit.
imported from: chebi.owl
formula: C21H36N7O16P3S
inchikey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
mass: 767.53540
monoisotopicmass: 767.115
has_alternative_id: CHEBI:13294
has_alternative_id: CHEBI:13295
has_alternative_id: CHEBI:13298
has_alternative_id: CHEBI:23355
has_alternative_id: CHEBI:3771
has_alternative_id: CHEBI:41597
has_alternative_id: CHEBI:41631
has_alternative_id: CHEBI:741566
database_cross_reference: Beilstein:77809
database_cross_reference: CAS:85-61-0
database_cross_reference: DrugBank:DB01992
database_cross_reference: KEGG:C00010
database_cross_reference: KNApSAcK:C00007258
database_cross_reference: PDBeChem:COA
database_cross_reference: PDBeChem:COZ
database_cross_reference: PMID:11923312
database_cross_reference: PMID:13025483
database_cross_reference: PMID:15014152
database_cross_reference: PMID:15893380
database_cross_reference: PMID:18407920
database_cross_reference: PMID:19666462
database_cross_reference: PMID:20351285
database_cross_reference: PMID:2981478
database_cross_reference: PMID:7310833
database_cross_reference: Wikipedia:Coenzyme_A
has_exact_synonym: 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
has_exact_synonym: COENZYME A
has_exact_synonym: Coenzyme A
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-phosphoadenosine-(5')diphospho(4')pantatheine
has_related_synonym: CoA
has_related_synonym: CoA-SH
has_related_synonym: CoASH
has_related_synonym: Coenzym A
has_related_synonym: HSCoA
has_related_synonym: Koenzym A
has_related_synonym: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
id: CHEBI:15346
in_subset: 3 STAR

acetone
type: Class
subclass of: volatile organic compound
subclass of: propanone
subclass of: CHEBI_51867
subclass of: CHEBI_73693
definition: A methyl ketone that consists of propane bearing an oxo group at C2.
imported from: chebi.owl
formula: C3H6O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchikey: CSCPPACGZOOCGX-UHFFFAOYSA-N
mass: 58.07914
monoisotopicmass: 58.042
smiles: CC(C)=O
has_alternative_id: CHEBI:13708
has_alternative_id: CHEBI:22182
has_alternative_id: CHEBI:2398
has_alternative_id: CHEBI:40571
database_cross_reference: Beilstein:635680
database_cross_reference: CAS:67-64-1
database_cross_reference: Gmelin:1466
database_cross_reference: HMDB:HMDB0001659
database_cross_reference: KEGG:C00207
database_cross_reference: KEGG:D02311
database_cross_reference: LIPID_MAPS_instance:LMFA12000057
database_cross_reference: MetaCyc:ACETONE
database_cross_reference: PDBeChem:ACN
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17347819
database_cross_reference: Reaxys:635680
database_cross_reference: UM-BBD_compID:c0556
database_cross_reference: Wikipedia:Acetone
has_exact_synonym: ACETONE
has_exact_synonym: Acetone
has_exact_synonym: acetone
has_exact_synonym: propan-2-one
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Propanone
has_related_synonym: Aceton
has_related_synonym: Azeton
has_related_synonym: Dimethyl ketone
has_related_synonym: Dimethylketon
has_related_synonym: Propanon
has_related_synonym: Pyroacetic ether
has_related_synonym: beta-Ketopropane
has_related_synonym: dimethylcetone
has_related_synonym: dimethylketone
has_related_synonym: methyl ketone
has_related_synonym: propanone
id: CHEBI:15347
in_subset: 3 STAR

choline
type: Class
subclass of: cholines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function.
imported from: chebi.owl
formula: C5H14NO
inchi: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
inchikey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
mass: 104.17080
monoisotopicmass: 104.108
smiles: C[N+](C)(C)CCO
has_alternative_id: CHEBI:13985
has_alternative_id: CHEBI:23212
has_alternative_id: CHEBI:3665
has_alternative_id: CHEBI:41524
database_cross_reference: Beilstein:1736748
database_cross_reference: CAS:62-49-7
database_cross_reference: DrugBank:DB00122
database_cross_reference: Drug_Central:3097
database_cross_reference: ECMDB:ECMDB00097
database_cross_reference: Gmelin:324597
database_cross_reference: HMDB:HMDB0000097
database_cross_reference: KEGG:C00114
database_cross_reference: KEGG:D07690
database_cross_reference: KNApSAcK:C00007298
database_cross_reference: MetaCyc:CHOLINE
database_cross_reference: PDBeChem:CHT
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12826235
database_cross_reference: PMID:12946691
database_cross_reference: PMID:14972364
database_cross_reference: PMID:16210714
database_cross_reference: PMID:17087106
database_cross_reference: PMID:17283071
database_cross_reference: PMID:17344490
database_cross_reference: PMID:18204095
database_cross_reference: PMID:18230680
database_cross_reference: PMID:18786517
database_cross_reference: PMID:18786520
database_cross_reference: PMID:19246089
database_cross_reference: PMID:20038853
database_cross_reference: PMID:20446114
database_cross_reference: PMID:22770225
database_cross_reference: PMID:22961562
database_cross_reference: PMID:23095202
database_cross_reference: PMID:23616508
database_cross_reference: PMID:23637565
database_cross_reference: PMID:23733158
database_cross_reference: PMID:6420466
database_cross_reference: PMID:7590654
database_cross_reference: PMID:9517478
database_cross_reference: Reaxys:1736748
database_cross_reference: Wikipedia:Choline
database_cross_reference: YMDB:YMDB00227
has_exact_synonym: 2-hydroxy-N,N,N-trimethylethanaminium
has_exact_synonym: Choline
has_exact_synonym: choline
has_obo_namespace: chebi_ontology
has_related_synonym: Bilineurine
has_related_synonym: CHOLINE ION
has_related_synonym: N,N,N-trimethylethanol-ammonium
has_related_synonym: N-trimethylethanolamine
has_related_synonym: trimethylethanolamine
id: CHEBI:15354
in_subset: 3 STAR

cysteine
type: Class
subclass of: sulfur-containing amino acid
subclass of: CHEBI_33704
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32458
definition: A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3.
imported from: chebi.owl
formula: C3H7NO2S
inchi: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)
inchikey: XUJNEKJLAYXESH-UHFFFAOYSA-N
mass: 121.15922
monoisotopicmass: 121.020
smiles: NC(CS)C(O)=O
has_alternative_id: CHEBI:14061
has_alternative_id: CHEBI:23508
has_alternative_id: CHEBI:4050
database_cross_reference: Beilstein:1721406
database_cross_reference: CAS:3374-22-9
database_cross_reference: Gmelin:2933
database_cross_reference: KEGG:C00736
database_cross_reference: KNApSAcK:C00001351
database_cross_reference: KNApSAcK:C00007323
database_cross_reference: PMID:17439666
database_cross_reference: PMID:25181601
database_cross_reference: Reaxys:1721406
database_cross_reference: Wikipedia:Cysteine
has_exact_synonym: Cysteine
has_exact_synonym: cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-3-mercaptopropionic acid
has_related_synonym: 2-amino-3-mercaptopropanoic acid
has_related_synonym: 2-amino-3-sulfanylpropanoic acid
has_related_synonym: C
has_related_synonym: Cys
has_related_synonym: Cystein
has_related_synonym: Hcys
has_related_synonym: Zystein
has_related_synonym: cisteina
id: CHEBI:15356
in_subset: 3 STAR

acetylenedicarboxylate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: CHEBI_61336
definition: A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid.
imported from: chebi.owl
formula: C4O4
inchi: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2
inchikey: YTIVTFGABIZHHX-UHFFFAOYSA-L
mass: 112.04040
monoisotopicmass: 111.980
smiles: [O-]C(=O)C#CC([O-])=O
has_alternative_id: CHEBI:13716
has_alternative_id: CHEBI:19487
database_cross_reference: Beilstein:3662972
database_cross_reference: Gmelin:325291
database_cross_reference: KEGG:C03248
database_cross_reference: Reaxys:3662972
has_exact_synonym: but-2-ynedioate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-butynedioate
has_related_synonym: acetylenedicarboxylate
id: CHEBI:15357
in_subset: 3 STAR

pyruvate
type: Class
subclass of: CHEBI_35179
subclass of: Restriction
  on property: has functional parent
  some values from: propionate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32816
definition: A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C3H3O3
inchi: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1
inchikey: LCTONWCANYUPML-UHFFFAOYSA-M
mass: 87.05412
monoisotopicmass: 87.008
smiles: CC(=O)C([O-])=O
has_alternative_id: CHEBI:14987
has_alternative_id: CHEBI:26462
database_cross_reference: Beilstein:3587721
database_cross_reference: CAS:57-60-3
database_cross_reference: Gmelin:2502
database_cross_reference: KEGG:C00022
database_cross_reference: PMID:17190852
database_cross_reference: PMID:21603897
database_cross_reference: PMID:21823181
database_cross_reference: PMID:21854850
database_cross_reference: PMID:22006570
database_cross_reference: PMID:22016370
database_cross_reference: PMID:22215378
database_cross_reference: PMID:22311625
database_cross_reference: PMID:22451307
database_cross_reference: PMID:22458763
database_cross_reference: Reaxys:3587721
database_cross_reference: UM-BBD_compID:c0159
has_exact_synonym: 2-oxopropanoate
has_exact_synonym: pyruvate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-oxopropanoate
has_related_synonym: 2-oxopropanoic acid, ion(1-)
id: CHEBI:15361
in_subset: 3 STAR

propynoate
type: Class
subclass of: CHEBI_35757
subclass of: CHEBI_58951
subclass of: CHEBI_61380
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33199
definition: An acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group.
imported from: chebi.owl
formula: C3HO2
inchi: InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1
inchikey: UORVCLMRJXCDCP-UHFFFAOYSA-M
mass: 69.03880
monoisotopicmass: 68.998
smiles: [O-]C(=O)C#C
has_alternative_id: CHEBI:14908
has_alternative_id: CHEBI:26312
database_cross_reference: Beilstein:3903650
database_cross_reference: Gmelin:323514
database_cross_reference: KEGG:C00804
database_cross_reference: Reaxys:3903650
has_exact_synonym: prop-2-ynoate
has_exact_synonym: propynoate
has_obo_namespace: chebi_ontology
has_related_synonym: Acetylenemonocarboxylate
has_related_synonym: Propiolat
has_related_synonym: acetylenecarboxylate
has_related_synonym: propiolate
id: CHEBI:15364
in_subset: 3 STAR

acetic acid
type: Class
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: acetate
definition: A simple monocarboxylic acid containing two carbons.
imported from: chebi.owl
formula: C2H4O2
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchikey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
mass: 60.05200
monoisotopicmass: 60.021
smiles: CC(O)=O
has_alternative_id: CHEBI:22169
has_alternative_id: CHEBI:2387
has_alternative_id: CHEBI:40486
database_cross_reference: Beilstein:506007
database_cross_reference: CAS:64-19-7
database_cross_reference: Drug_Central:4211
database_cross_reference: Gmelin:1380
database_cross_reference: HMDB:HMDB0000042
database_cross_reference: KEGG:C00033
database_cross_reference: KEGG:D00010
database_cross_reference: KNApSAcK:C00001176
database_cross_reference: LIPID_MAPS_instance:LMFA01010002
database_cross_reference: MetaCyc:ACET
database_cross_reference: PDBeChem:ACT
database_cross_reference: PDBeChem:ACY
database_cross_reference: PMID:12005138
database_cross_reference: PMID:15107950
database_cross_reference: PMID:16630552
database_cross_reference: PMID:16774200
database_cross_reference: PMID:17190852
database_cross_reference: PMID:19416101
database_cross_reference: PMID:19469536
database_cross_reference: PMID:22153255
database_cross_reference: PMID:22173419
database_cross_reference: Reaxys:506007
database_cross_reference: Wikipedia:Acetic_acid
has_exact_synonym: ACETIC ACID
has_exact_synonym: Acetic acid
has_exact_synonym: acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: AcOH
has_related_synonym: CH3-COOH
has_related_synonym: CH3CO2H
has_related_synonym: E 260
has_related_synonym: E-260
has_related_synonym: E260
has_related_synonym: Essigsaeure
has_related_synonym: Ethanoic acid
has_related_synonym: Ethylic acid
has_related_synonym: HOAc
has_related_synonym: INS No. 260
has_related_synonym: MeCO2H
has_related_synonym: MeCOOH
has_related_synonym: Methanecarboxylic acid
has_related_synonym: acide acetique
has_related_synonym: ethoic acid
id: CHEBI:15366
in_subset: 3 STAR

actinomycin
type: Class
subclass of: chromopeptide
definition: 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.
imported from: chebi.owl
has_alternative_id: CHEBI:13723
has_alternative_id: CHEBI:22220
has_alternative_id: CHEBI:2445
database_cross_reference: CAS:1402-38-6
database_cross_reference: KEGG:C01775
has_exact_synonym: Actinomycin
has_exact_synonym: actinomycin
has_obo_namespace: chebi_ontology
has_related_synonym: actinomycins
id: CHEBI:15369
in_subset: 3 STAR

actinomycinic monolactone
type: Class
subclass of: actinomycin
imported from: chebi.owl
has_alternative_id: CHEBI:13724
has_alternative_id: CHEBI:22219
has_alternative_id: CHEBI:2447
database_cross_reference: KEGG:C03597
has_exact_synonym: actinomycinic monolactone
has_obo_namespace: chebi_ontology
id: CHEBI:15370
in_subset: 1 STAR

water
type: Class
subclass of: CHEBI_33693
subclass of: CHEBI_37176
subclass of: CHEBI_52625
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hydroxide
definition: An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms.
imported from: chebi.owl
formula: H2O
inchi: InChI=1S/H2O/h1H2
inchikey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
mass: 18.01530
monoisotopicmass: 18.011
smiles: [H]O[H]
has_alternative_id: CHEBI:10743
has_alternative_id: CHEBI:13352
has_alternative_id: CHEBI:27313
has_alternative_id: CHEBI:42043
has_alternative_id: CHEBI:42857
has_alternative_id: CHEBI:43228
has_alternative_id: CHEBI:44292
has_alternative_id: CHEBI:44701
has_alternative_id: CHEBI:44819
has_alternative_id: CHEBI:5585
database_cross_reference: Beilstein:3587155
database_cross_reference: CAS:7732-18-5
database_cross_reference: Gmelin:117
database_cross_reference: HMDB:HMDB0002111
database_cross_reference: KEGG:C00001
database_cross_reference: KEGG:D00001
database_cross_reference: MetaCyc:WATER
database_cross_reference: MolBase:1
database_cross_reference: PDBeChem:HOH
database_cross_reference: PDBeChem:MTO
database_cross_reference: Reaxys:3587155
database_cross_reference: Wikipedia:Water
has_exact_synonym: WATER
has_exact_synonym: Water
has_exact_synonym: oxidane
has_exact_synonym: water
has_obo_namespace: chebi_ontology
has_related_synonym: BOUND WATER
has_related_synonym: H2O
has_related_synonym: HOH
has_related_synonym: Wasser
has_related_synonym: [OH2]
has_related_synonym: acqua
has_related_synonym: agua
has_related_synonym: aqua
has_related_synonym: dihydridooxygen
has_related_synonym: dihydrogen oxide
has_related_synonym: eau
has_related_synonym: hydrogen hydroxide
id: CHEBI:15377
in_subset: 3 STAR

hydron
type: Class
subclass of: monoatomic cation
subclass of: CHEBI_33251
subclass of: CHEBI_33252
subclass of: CHEBI_36915
definition: The general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes).
imported from: chebi.owl
formula: H
inchi: InChI=1S/p+1
inchikey: GPRLSGONYQIRFK-UHFFFAOYSA-N
mass: 1.00794
monoisotopicmass: 1.008
smiles: [H+]
has_alternative_id: CHEBI:10744
has_alternative_id: CHEBI:13357
has_alternative_id: CHEBI:5584
database_cross_reference: KEGG:C00080
has_exact_synonym: Hydron
has_exact_synonym: hydrogen(1+)
has_exact_synonym: hydron
has_obo_namespace: chebi_ontology
has_related_synonym: H(+)
has_related_synonym: H+
id: CHEBI:15378
in_subset: 3 STAR

dioxygen
type: Class
subclass of: gas molecular entity
subclass of: elemental molecule
subclass of: CHEBI_33263
imported from: chebi.owl
formula: O2
inchi: InChI=1S/O2/c1-2
inchikey: MYMOFIZGZYHOMD-UHFFFAOYSA-N
mass: 31.99880
monoisotopicmass: 31.990
smiles: O=O
has_alternative_id: CHEBI:10745
has_alternative_id: CHEBI:13416
has_alternative_id: CHEBI:23833
has_alternative_id: CHEBI:25366
has_alternative_id: CHEBI:30491
has_alternative_id: CHEBI:44742
has_alternative_id: CHEBI:7860
database_cross_reference: CAS:7782-44-7
database_cross_reference: Gmelin:485
database_cross_reference: HMDB:HMDB0001377
database_cross_reference: KEGG:C00007
database_cross_reference: KEGG:D00003
database_cross_reference: MetaCyc:OXYGEN-MOLECULE
database_cross_reference: MolBase:750
database_cross_reference: PDBeChem:OXY
database_cross_reference: PMID:10906528
database_cross_reference: PMID:16977326
database_cross_reference: PMID:18210929
database_cross_reference: PMID:18638417
database_cross_reference: PMID:19840863
database_cross_reference: PMID:7710549
database_cross_reference: PMID:9463773
database_cross_reference: Wikipedia:Oxygen
has_exact_synonym: dioxygen
has_obo_namespace: chebi_ontology
has_related_synonym: Disauerstoff
has_related_synonym: E 948
has_related_synonym: E-948
has_related_synonym: E948
has_related_synonym: O2
has_related_synonym: OXYGEN MOLECULE
has_related_synonym: Oxygen
has_related_synonym: [OO]
has_related_synonym: dioxygene
has_related_synonym: molecular oxygen
id: CHEBI:15379
in_subset: 3 STAR

ATP
type: Class
subclass of: CHEBI_37045
subclass of: CHEBI_37096
definition: An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways.
imported from: chebi.owl
formula: C10H16N5O13P3
inchikey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
mass: 507.18100
monoisotopicmass: 506.996
has_alternative_id: CHEBI:10789
has_alternative_id: CHEBI:10841
has_alternative_id: CHEBI:13236
has_alternative_id: CHEBI:22249
has_alternative_id: CHEBI:2359
has_alternative_id: CHEBI:40938
database_cross_reference: Beilstein:73010
database_cross_reference: CAS:56-65-5
database_cross_reference: DrugBank:DB00171
database_cross_reference: Drug_Central:91
database_cross_reference: Gmelin:34857
database_cross_reference: HMDB:HMDB0000538
database_cross_reference: KEGG:C00002
database_cross_reference: KEGG:D08646
database_cross_reference: KNApSAcK:C00001491
database_cross_reference: PDBeChem:ATP
database_cross_reference: Patent:US3079379
database_cross_reference: Reaxys:73010
database_cross_reference: Wikipedia:Adenosine_triphosphate
has_exact_synonym: ATP
has_exact_synonym: adenosine 5'-(tetrahydrogen triphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: ADENOSINE-5'-TRIPHOSPHATE
has_related_synonym: Adenosine 5'-triphosphate
has_related_synonym: Adenosine triphosphate
has_related_synonym: H4atp
id: CHEBI:15422
in_subset: 3 STAR

glycine
type: Class
subclass of: serine family amino acid
subclass of: CHEBI_33704
subclass of: CHEBI_83813
definition: The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain.
imported from: chebi.owl
formula: C2H5NO2
inchi: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
inchikey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
mass: 75.06664
monoisotopicmass: 75.032
smiles: NCC(O)=O
has_alternative_id: CHEBI:10792
has_alternative_id: CHEBI:14344
has_alternative_id: CHEBI:24368
has_alternative_id: CHEBI:42964
has_alternative_id: CHEBI:5460
database_cross_reference: Beilstein:635782
database_cross_reference: CAS:56-40-6
database_cross_reference: DrugBank:DB00145
database_cross_reference: Drug_Central:1319
database_cross_reference: ECMDB:ECMDB00123
database_cross_reference: Gmelin:1808
database_cross_reference: HMDB:HMDB0000123
database_cross_reference: KEGG:C00037
database_cross_reference: KEGG:D00011
database_cross_reference: KNApSAcK:C00001361
database_cross_reference: MetaCyc:GLY
database_cross_reference: PDBeChem:GLY
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11019925
database_cross_reference: PMID:11174716
database_cross_reference: PMID:11542461
database_cross_reference: PMID:11806864
database_cross_reference: PMID:12631515
database_cross_reference: PMID:12754315
database_cross_reference: PMID:12770151
database_cross_reference: PMID:12921899
database_cross_reference: PMID:15331688
database_cross_reference: PMID:15388434
database_cross_reference: PMID:15710237
database_cross_reference: PMID:16105183
database_cross_reference: PMID:16151895
database_cross_reference: PMID:16214212
database_cross_reference: PMID:16417482
database_cross_reference: PMID:16444815
database_cross_reference: PMID:16664855
database_cross_reference: PMID:16901953
database_cross_reference: PMID:16918424
database_cross_reference: PMID:16986325
database_cross_reference: PMID:16998855
database_cross_reference: PMID:17154252
database_cross_reference: PMID:17383967
database_cross_reference: PMID:17582620
database_cross_reference: PMID:17970719
database_cross_reference: PMID:18079355
database_cross_reference: PMID:18396796
database_cross_reference: PMID:18440992
database_cross_reference: PMID:18593588
database_cross_reference: PMID:18816054
database_cross_reference: PMID:18840508
database_cross_reference: PMID:19028609
database_cross_reference: PMID:19120667
database_cross_reference: PMID:19449910
database_cross_reference: PMID:19526731
database_cross_reference: PMID:19544666
database_cross_reference: PMID:19738917
database_cross_reference: PMID:19916621
database_cross_reference: PMID:19924257
database_cross_reference: PMID:21751272
database_cross_reference: PMID:22044190
database_cross_reference: PMID:22079563
database_cross_reference: PMID:22234938
database_cross_reference: PMID:22264337
database_cross_reference: PMID:22293292
database_cross_reference: PMID:22401276
database_cross_reference: PMID:22434786
database_cross_reference: Reaxys:635782
database_cross_reference: Wikipedia:Glycine
database_cross_reference: YMDB:YMDB00016

inulin
type: Class
subclass of: CHEBI_37164
imported from: chebi.owl
formula: (C12H20O11)n
has_alternative_id: CHEBI:10799
has_alternative_id: CHEBI:10845
has_alternative_id: CHEBI:169
has_alternative_id: CHEBI:18519
has_alternative_id: CHEBI:24854
database_cross_reference: CAS:9005-80-5
database_cross_reference: DrugBank:DB00638
database_cross_reference: KEGG:C03323
database_cross_reference: KEGG:D00171
database_cross_reference: KEGG:G10497
has_exact_synonym: (2->1)-beta-D-fructofuranan
has_exact_synonym: Inulin
has_obo_namespace: chebi_ontology
has_related_synonym: (1,2-beta-D-Fructosyl)n
has_related_synonym: (1,2-beta-D-fructosyl)n
has_related_synonym: (2,1-beta-D-Fructosyl)n
has_related_synonym: (2,1-beta-D-fructosyl)n
id: CHEBI:15443
in_subset: 3 STAR

(1->4)-beta-D-xylan
type: Class
subclass of: CHEBI_37166
subclass of: CHEBI_61266
definition: A xylan compound with beta-(1->4)-linkages between each xylose.
imported from: chebi.owl
formula: (C5H8O4)nH2O
has_alternative_id: CHEBI:10814
has_alternative_id: CHEBI:18941
has_alternative_id: CHEBI:547
database_cross_reference: CAS:9014-63-5
database_cross_reference: KEGG:C02352
database_cross_reference: KEGG:C06016
has_exact_synonym: (1->4)-beta-D-xylopyranan
has_obo_namespace: chebi_ontology
has_related_synonym: (1,4-beta-D-Xylan)n
has_related_synonym: (1,4-beta-D-xylan)n
has_related_synonym: 1,4-beta-D-Xylan
has_related_synonym: 1,4beta-D-xylan
has_related_synonym: pentosan
id: CHEBI:15447
in_subset: 3 STAR

3'-dephospho-CoA
type: Class
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: coenzyme A
definition: An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis
imported from: chebi.owl
formula: C21H35N7O13P2S
inchikey: KDTSHFARGAKYJN-IBOSZNHHSA-N
mass: 687.55550
monoisotopicmass: 687.149
has_alternative_id: CHEBI:11793
has_alternative_id: CHEBI:14124
has_alternative_id: CHEBI:23642
has_alternative_id: CHEBI:41614
has_alternative_id: CHEBI:4436
database_cross_reference: CAS:3633-59-8
database_cross_reference: DrugBank:DB03170
database_cross_reference: ECMDB:ECMDB01373
database_cross_reference: HMDB:HMDB0001373
database_cross_reference: KEGG:C00882
database_cross_reference: KNApSAcK:C00007257
database_cross_reference: PMID:4880
database_cross_reference: YMDB:YMDB00664
has_exact_synonym: adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
has_obo_namespace: chebi_ontology
has_related_synonym: Dephospho-CoA
has_related_synonym: Dephosphocoenzyme A
id: CHEBI:15468
in_subset: 3 STAR

3-Hydroxystachydrine
type: Class
subclass of: amino-acid betaine
imported from: chebi.owl
formula: C7H13NO3
inchi: InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1
inchikey: DJMIFDZBCUUQJN-GDVGLLTNSA-N
mass: 159.183
monoisotopicmass: 159.090
smiles: C[N+]1(C)CCC(O)[C@H]1C([O-])=O
database_cross_reference: CAS:51795-35-8
database_cross_reference: KEGG:C10151
database_cross_reference: KNApSAcK:C00002045
has_exact_synonym: 3-Hydroxystachydrine
has_obo_namespace: chebi_ontology
id: CHEBI:1556
in_subset: 2 STAR

D-alanine
type: Class
subclass of: alanine
subclass of: D-alpha-amino acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-alanine
definition: The D-enantiomer of alanine.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
inchikey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
mass: 89.09322
monoisotopicmass: 89.048
smiles: C[C@@H](N)C(O)=O
has_alternative_id: CHEBI:10840
has_alternative_id: CHEBI:12899
has_alternative_id: CHEBI:20893
has_alternative_id: CHEBI:4087
has_alternative_id: CHEBI:41756
has_alternative_id: CHEBI:41798
has_alternative_id: CHEBI:41848
has_alternative_id: CHEBI:41877
database_cross_reference: Beilstein:1720249
database_cross_reference: CAS:338-69-2
database_cross_reference: DrugBank:DB01786
database_cross_reference: ECMDB:ECMDB01310
database_cross_reference: Gmelin:82157
database_cross_reference: HMDB:HMDB0001310
database_cross_reference: KEGG:C00133
database_cross_reference: KNApSAcK:C00019654
database_cross_reference: MetaCyc:D-ALANINE
database_cross_reference: PDBeChem:DAL
database_cross_reference: PMID:10977898
database_cross_reference: PMID:1450921
database_cross_reference: PMID:22005737
database_cross_reference: PMID:22075031
database_cross_reference: PMID:22123251
database_cross_reference: PMID:22313760
database_cross_reference: PMID:3275662
database_cross_reference: Reaxys:1720249
database_cross_reference: YMDB:YMDB00993
has_exact_synonym: D-Alanine
has_exact_synonym: D-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-aminopropanoic acid
has_related_synonym: (R)-2-aminopropanoic acid
has_related_synonym: (R)-alanine
has_related_synonym: D-2-Aminopropionic acid
has_related_synonym: D-Ala
has_related_synonym: D-Alanin
has_related_synonym: D-alpha-alanine
has_related_synonym: D-alpha-aminopropionic acid
has_related_synonym: DAL
id: CHEBI:15570
in_subset: 3 STAR

2,3-dihydroxybenzoyl 5'-adenylate
type: Class
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine 5'-monophosphate
imported from: chebi.owl
formula: C17H18N5O10P
inchi: InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1
inchikey: ULPVJDOMCRTJSN-RVXWVPLUSA-N
mass: 483.32628
monoisotopicmass: 483.079
has_alternative_id: CHEBI:10846
has_alternative_id: CHEBI:170
has_alternative_id: CHEBI:18521
database_cross_reference: KEGG:C04030
has_exact_synonym: 2,3-dihydroxybenzoyl 5'-adenylate
has_obo_namespace: chebi_ontology
has_related_synonym: (2,3-Dihydroxybenzoyl)adenylate
has_related_synonym: adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate)
id: CHEBI:15572
in_subset: 3 STAR

(R)-malate(2-)
type: Class
subclass of: malate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: (R)-malic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-malate(2-)
definition: An optically active form of malate having (R)-configuration.
imported from: chebi.owl
formula: C4H4O5
inchi: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1
inchikey: BJEPYKJPYRNKOW-UWTATZPHSA-L
mass: 132.07156
monoisotopicmass: 132.006
smiles: O[C@H](CC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:11002
has_alternative_id: CHEBI:18685
database_cross_reference: KEGG:C00497
database_cross_reference: MetaCyc:CPD-660
has_exact_synonym: (2R)-2-hydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-malate
has_related_synonym: D-malate
id: CHEBI:15588
in_subset: 3 STAR

(S)-malate(2-)
type: Class
subclass of: malate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: (S)-malic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-malate(2-)
definition: An optically active form of malate having (S)-configuration.
imported from: chebi.owl
formula: C4H4O5
inchi: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1
inchikey: BJEPYKJPYRNKOW-REOHCLBHSA-L
mass: 132.07156
monoisotopicmass: 132.006
smiles: O[C@@H](CC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:11066
has_alternative_id: CHEBI:13140
has_alternative_id: CHEBI:18784
database_cross_reference: Beilstein:4133558
database_cross_reference: KEGG:C00149
database_cross_reference: MetaCyc:MAL
database_cross_reference: Reaxys:4133558
has_exact_synonym: (2S)-2-hydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-malate
has_related_synonym: L-malate
id: CHEBI:15589
in_subset: 3 STAR

malate(2-)
type: Class
subclass of: malate
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: succinate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 6650
definition: A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid.
imported from: chebi.owl
formula: C4H4O5
inchi: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2
inchikey: BJEPYKJPYRNKOW-UHFFFAOYSA-L
mass: 132.07156
monoisotopicmass: 132.006
smiles: OC(CC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:14556
has_alternative_id: CHEBI:25114
database_cross_reference: Beilstein:3664410
database_cross_reference: CAS:149-61-1
database_cross_reference: Gmelin:327305
database_cross_reference: KEGG:C00711
database_cross_reference: PMID:17190852
database_cross_reference: Reaxys:3664410
has_exact_synonym: 2-hydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxybutanedioic acid, ion(2-)
has_related_synonym: mal
has_related_synonym: malate
has_related_synonym: malate anion
has_related_synonym: malate dianion
id: CHEBI:15595
in_subset: 3 STAR

L-leucine
type: Class
subclass of: L-alpha-amino acid
subclass of: leucine
subclass of: pyruvate family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-leucine
definition: The L-enantiomer of leucine.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
inchikey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC(C)C[C@H](N)C(O)=O
has_alternative_id: CHEBI:10866
has_alternative_id: CHEBI:13131
has_alternative_id: CHEBI:21348
has_alternative_id: CHEBI:43646
has_alternative_id: CHEBI:43695
has_alternative_id: CHEBI:43733
has_alternative_id: CHEBI:43814
has_alternative_id: CHEBI:6260
database_cross_reference: Beilstein:1721722
database_cross_reference: CAS:61-90-5
database_cross_reference: DrugBank:DB00149
database_cross_reference: Drug_Central:1557
database_cross_reference: ECMDB:ECMDB00687
database_cross_reference: Gmelin:50204
database_cross_reference: HMDB:HMDB0000687
database_cross_reference: KEGG:C00123
database_cross_reference: KEGG:D00030
database_cross_reference: KNApSAcK:C00001377
database_cross_reference: MetaCyc:LEU
database_cross_reference: PDBeChem:LEU_LFOH
database_cross_reference: PMID:17609475
database_cross_reference: PMID:22735334
database_cross_reference: PMID:24206068
database_cross_reference: PMID:24333966
database_cross_reference: PMID:8798704
database_cross_reference: Reaxys:1721722
database_cross_reference: Wikipedia:Leucine
database_cross_reference: YMDB:YMDB00387
has_exact_synonym: L-Leucine
has_exact_synonym: L-leucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-4-methylpentanoic acid
has_related_synonym: (2S)-alpha-2-Amino-4-methylvaleric acid
has_related_synonym: (2S)-alpha-Leucine
has_related_synonym: (S)-(+)-leucine
has_related_synonym: (S)-leucine
has_related_synonym: 2-Amino-4-methylvaleric acid
has_related_synonym: L
has_related_synonym: L-Leucin
has_related_synonym: L-Leuzin
has_related_synonym: LEUCINE
has_related_synonym: Leu
id: CHEBI:15603
in_subset: 3 STAR

sarcosine
type: Class
subclass of: N-methyl-amino acid
subclass of: CHEBI_66933
definition: A N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
inchikey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
mass: 89.09322
monoisotopicmass: 89.048
smiles: CNCC(O)=O
has_alternative_id: CHEBI:10876
has_alternative_id: CHEBI:12609
has_alternative_id: CHEBI:15065
has_alternative_id: CHEBI:21765
has_alternative_id: CHEBI:45381
has_alternative_id: CHEBI:45442
has_alternative_id: CHEBI:45531
has_alternative_id: CHEBI:45614
has_alternative_id: CHEBI:9029
database_cross_reference: Beilstein:1699442
database_cross_reference: CAS:107-97-1
database_cross_reference: Gmelin:2018
database_cross_reference: HMDB:HMDB0000271
database_cross_reference: KEGG:C00213
database_cross_reference: MetaCyc:SARCOSINE
database_cross_reference: PDBeChem:SAR
database_cross_reference: PMID:11272730
database_cross_reference: PMID:11850512
database_cross_reference: PMID:15023571
database_cross_reference: PMID:15331688
database_cross_reference: PMID:16154544
database_cross_reference: PMID:17095900
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17901997
database_cross_reference: PMID:19433577
database_cross_reference: PMID:19577367
database_cross_reference: PMID:19619564
database_cross_reference: PMID:19944746
database_cross_reference: Reaxys:1699442
database_cross_reference: UM-BBD_compID:c0135
database_cross_reference: Wikipedia:Sarcosine
has_exact_synonym: SARCOSINE
has_exact_synonym: Sarcosine
has_exact_synonym: sarcosine
has_obo_namespace: chebi_ontology
has_related_synonym: (methylamino)acetic acid
has_related_synonym: (methylamino)ethanoic acid
has_related_synonym: L-sarcosine
has_related_synonym: MeGly
has_related_synonym: N-Methylglycine
has_related_synonym: N-methylaminoacetic acid
has_related_synonym: Sar
has_related_synonym: methylaminoacetic acid
has_related_synonym: sarcosinic acid
id: CHEBI:15611
in_subset: 3 STAR

(2R,3Z)-phycocyanobilin
type: Class
subclass of: CHEBI_47955
definition: The (3Z)-isomer of (2R)-phycocyanobilin.
imported from: chebi.owl
formula: C33H38N4O6
inchi: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1
inchikey: XAVVMXGLKJSJDU-NSNBCYBJSA-N
mass: 586.67818
monoisotopicmass: 586.279
smiles: CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C
has_alternative_id: CHEBI:10895
has_alternative_id: CHEBI:223
database_cross_reference: KEGG:C05786
database_cross_reference: MetaCyc:3Z-PHYCOCYANOBILIN
has_exact_synonym: (2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione
has_obo_namespace: chebi_ontology
has_related_synonym: (3Z)-Phycocyanobilin
id: CHEBI:15617
in_subset: 3 STAR

(3Z)-phytochromobilin
type: Class
subclass of: phytochromobilin
definition: The (3Z)-isomer of phytochromobilin.
imported from: chebi.owl
formula: C33H36N4O6
inchi: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-
inchikey: SNHIGJASYQUMKZ-IUYWKFSDSA-N
mass: 584.66210
monoisotopicmass: 584.263
smiles: C\C=C1C(C)C(=O)NC\1=C/C1=N/C(=C\c2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C
has_alternative_id: CHEBI:10897
has_alternative_id: CHEBI:225
database_cross_reference: KEGG:C05913
has_exact_synonym: (3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione
has_exact_synonym: (3Z)-Phytochromobilin
has_obo_namespace: chebi_ontology
id: CHEBI:15619
in_subset: 3 STAR

(S)-NADHX(1+)
type: Class
subclass of: tetrahydronicotinamide adenine dinucleotide
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_44236
imported from: chebi.owl
formula: C21H32N7O15P2
inchikey: IDBZKGQRLBFUFQ-VPHRTNKSSA-O
mass: 684.46420
monoisotopicmass: 684.143
has_alternative_id: CHEBI:10928
has_alternative_id: CHEBI:18609
has_alternative_id: CHEBI:256
database_cross_reference: KEGG:C04856
has_exact_synonym: adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: (6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
has_related_synonym: (6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
id: CHEBI:15644
in_subset: 3 STAR

leukotriene E4
type: Class
subclass of: leukotriene
subclass of: L-cysteine thioether
subclass of: CHEBI_35681
subclass of: CHEBI_36164
subclass of: CHEBI_83822
definition: A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R).
imported from: chebi.owl
formula: C23H37NO5S
inchi: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
inchikey: OTZRAYGBFWZKMX-FRFVZSDQSA-N
mass: 439.60900
monoisotopicmass: 439.239
has_alternative_id: CHEBI:10936
has_alternative_id: CHEBI:18612
has_alternative_id: CHEBI:25027
has_alternative_id: CHEBI:261
has_alternative_id: CHEBI:6424
database_cross_reference: CAS:75715-89-8
database_cross_reference: KEGG:C05952
database_cross_reference: LIPID_MAPS_instance:LMFA03020002
database_cross_reference: PMID:19291727
has_exact_synonym: (5S,6R,7E,9E,11Z,14Z)-6-(L-cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
has_exact_synonym: Leukotriene E4
has_exact_synonym: S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid
has_related_synonym: (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate
has_related_synonym: (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate
has_related_synonym: 5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid
has_related_synonym: LTE4
id: CHEBI:15650
in_subset: 3 STAR

(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
type: Class
subclass of: CHEBI_51751
subclass of: CHEBI_87230
definition: A member of the class of acrylamides that is acrylamide which is substituted at positions 2 and 3 by 2-furyl and 5-nitro-2-furyl groups, respectively (the trans isomer). Formerly used as a food preservative, it was withdrawn from the market following suspicions of carcenogenicity.
imported from: chebi.owl
formula: C11H8N2O5
inchi: InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-
inchikey: LYAHJFZLDZDIOH-VURMDHGXSA-N
mass: 248.19160
monoisotopicmass: 248.043
smiles: NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1
has_alternative_id: CHEBI:11079
has_alternative_id: CHEBI:18811
has_alternative_id: CHEBI:450
database_cross_reference: CAS:3688-53-7
database_cross_reference: KEGG:C04622
database_cross_reference: KEGG:C19558
database_cross_reference: KEGG:D02528
database_cross_reference: Wikipedia:Furylfuramide
has_exact_synonym: (2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide
has_exact_synonym: (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
has_exact_synonym: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
has_related_synonym: AF 2
has_related_synonym: AF-2
has_related_synonym: Furylfuramide
id: CHEBI:15660
in_subset: 3 STAR

trans-cinnamate
type: Class
subclass of: cinnamate
imported from: chebi.owl
formula: C9H7O2
inchi: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+
inchikey: WBYWAXJHAXSJNI-VOTSOKGWSA-M
mass: 147.15068
monoisotopicmass: 147.045
smiles: [O-]C(=O)\C=C\c1ccccc1
has_alternative_id: CHEBI:10955
has_alternative_id: CHEBI:12871
has_alternative_id: CHEBI:12879
has_alternative_id: CHEBI:27072
database_cross_reference: Beilstein:3904521
database_cross_reference: Gmelin:328658
database_cross_reference: KEGG:C00423
has_exact_synonym: (2E)-3-phenylprop-2-enoate
has_exact_synonym: trans-cinnamate
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-cinnamate
id: CHEBI:15669
in_subset: 3 STAR

L-tartaric acid
type: Class
subclass of: tartaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35398
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-tartaric acid
imported from: chebi.owl
formula: C4H6O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
inchikey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
mass: 150.08684
monoisotopicmass: 150.016
smiles: O[C@H]([C@@H](O)C(O)=O)C(O)=O
has_alternative_id: CHEBI:18710
has_alternative_id: CHEBI:358
has_alternative_id: CHEBI:45866
database_cross_reference: Beilstein:1725147
database_cross_reference: Beilstein:4231301
database_cross_reference: CAS:526-83-0
database_cross_reference: CAS:87-69-4
database_cross_reference: Drug_Central:2566
database_cross_reference: Gmelin:82690
database_cross_reference: KEGG:C00898
database_cross_reference: PDBeChem:TLA
has_exact_synonym: (2R,3R)-2,3-dihydroxybutanedioic acid
has_exact_synonym: L-Tartaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-(R,R)-tartaric acid
has_related_synonym: (+)-L-tartaric acid
has_related_synonym: (+)-Tartaric acid
has_related_synonym: (+)-Weinsaeure
has_related_synonym: (+)-tartaric acid
has_related_synonym: (2R,3R)-2,3-Dihydroxybernsteinsaeure
has_related_synonym: (2R,3R)-2,3-dihydroxysuccinic acid
has_related_synonym: (2R,3R)-Tartaric acid
has_related_synonym: (2R,3R)-tartaric acid
has_related_synonym: (R,R)-(+)-tartaric acid
has_related_synonym: (R,R)-Tartaric acid
has_related_synonym: L(+)-TARTARIC ACID
has_related_synonym: L-threaric acid
has_related_synonym: Rechtsweinsaeure
has_related_synonym: Weinsteinsaeure
id: CHEBI:15671
in_subset: 3 STAR

D-tartaric acid
type: Class
subclass of: tartaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35399
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-tartaric acid
definition: The D-enantiomer of tartaric acid.
imported from: chebi.owl
formula: C4H6O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
inchikey: FEWJPZIEWOKRBE-LWMBPPNESA-N
mass: 150.08684
monoisotopicmass: 150.016
smiles: O[C@@H]([C@H](O)C(O)=O)C(O)=O
has_alternative_id: CHEBI:18806
has_alternative_id: CHEBI:446
has_alternative_id: CHEBI:45873
database_cross_reference: Beilstein:1725145
database_cross_reference: Beilstein:4666810
database_cross_reference: CAS:147-71-7
database_cross_reference: DrugBank:DB01694
database_cross_reference: Gmelin:50225
database_cross_reference: HMDB:HMDB0029878
database_cross_reference: KEGG:C02107
database_cross_reference: MetaCyc:D-TARTRATE
database_cross_reference: PDBeChem:TAR
database_cross_reference: Reaxys:1725145
has_exact_synonym: (2S,3S)-2,3-dihydroxybutanedioic acid
has_exact_synonym: D-Tartaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-(S,S)-tartaric acid
has_related_synonym: (-)-D-tartaric acid
has_related_synonym: (-)-Tartaric acid
has_related_synonym: (-)-Weinsaeure
has_related_synonym: (-)-tartaric acid
has_related_synonym: (2S,3S)-(-)-tartaric acid
has_related_synonym: (2S,3S)-Tartaric acid
has_related_synonym: (2S,3S)-tartaric acid
has_related_synonym: (S,S)-(-)-tartaric acid
has_related_synonym: (S,S)-Tartaric acid
has_related_synonym: D(-)-TARTARIC ACID
has_related_synonym: D-(-)-tartaric acid
has_related_synonym: D-threaric acid
has_related_synonym: Linksweinsaeure
id: CHEBI:15672
in_subset: 3 STAR

meso-tartaric acid
type: Class
subclass of: 2,3-dihydroxybutanedioic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35400
definition: A 2,3-dihydroxybutanedioic acid that has meso configuration.
imported from: chebi.owl
formula: C4H6O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+
inchikey: FEWJPZIEWOKRBE-XIXRPRMCSA-N
mass: 150.08684
monoisotopicmass: 150.016
smiles: O[C@@H]([C@@H](O)C(O)=O)C(O)=O
has_alternative_id: CHEBI:10599
has_alternative_id: CHEBI:25206
has_alternative_id: CHEBI:45680
database_cross_reference: Beilstein:1725146
database_cross_reference: Beilstein:4666811
database_cross_reference: CAS:147-73-9
database_cross_reference: Gmelin:3214
database_cross_reference: KEGG:C00552
database_cross_reference: PDBeChem:SRT
has_exact_synonym: (2R,3S)-2,3-dihydroxybutanedioic acid
has_exact_synonym: meso-Tartaric acid
has_exact_synonym: meso-tartaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S)-2,3-dihydroxysuccinic acid
has_related_synonym: (2R,3S)-rel-2,3-dihydroxybutanedioic acid
has_related_synonym: (2R,3S)-tartaric acid
has_related_synonym: (R*,S*)-2,3-dihydroxybutanedioic acid
has_related_synonym: Mesoweinsaeure
has_related_synonym: S,R MESO-TARTARIC ACID
has_related_synonym: erythraric acid
has_related_synonym: internally compensated tartaric acid
has_related_synonym: m-tartaric acid
has_related_synonym: mesotartaric acid
has_related_synonym: unresolvable tartaric acid
id: CHEBI:15673
in_subset: 3 STAR

2,3-dihydroxybutanedioic acid
type: Class
subclass of: tetraric acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_48929
definition: A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3.
imported from: chebi.owl
formula: C4H6O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
inchikey: FEWJPZIEWOKRBE-UHFFFAOYSA-N
mass: 150.08684
monoisotopicmass: 150.016
smiles: OC(C(O)C(O)=O)C(O)=O
has_alternative_id: CHEBI:9404
database_cross_reference: CAS:87-69-4
database_cross_reference: Gmelin:27021
database_cross_reference: KEGG:C00898
database_cross_reference: KEGG:D00103
database_cross_reference: KNApSAcK:C00001206
database_cross_reference: Reaxys:510169
database_cross_reference: Wikipedia:Tartaric_Acid
has_exact_synonym: 2,3-dihydroxybutanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-Tartaric acid
has_related_synonym: (2R,3R)-Tartaric acid
has_related_synonym: (R,R)-Tartrate
has_related_synonym: 2,3-dihydroxysuccinic acid
has_related_synonym: L-Tartaric acid
has_related_synonym: Tartaric acid
id: CHEBI:15674
in_subset: 3 STAR

allantoin
type: Class
subclass of: imidazolidine-2,4-dione
subclass of: CHEBI_47857
subclass of: Restriction
  on property: has functional parent
  some values from: hydantoin
definition: An imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen.
imported from: chebi.owl
formula: C4H6N4O3
inchi: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
inchikey: POJWUDADGALRAB-UHFFFAOYSA-N
mass: 158.11560
monoisotopicmass: 158.044
smiles: NC(=O)NC1NC(=O)NC1=O
has_alternative_id: CHEBI:13761
has_alternative_id: CHEBI:22354
has_alternative_id: CHEBI:2594
database_cross_reference: CAS:97-59-6
database_cross_reference: Drug_Central:4268
database_cross_reference: HMDB:HMDB0000462
database_cross_reference: KEGG:C01551
database_cross_reference: KEGG:D00121
database_cross_reference: KNApSAcK:C00007468
database_cross_reference: LINCS:LSM-5190
database_cross_reference: MetaCyc:ALLANTOIN
database_cross_reference: PMID:11157020
database_cross_reference: PMID:14619112
database_cross_reference: PMID:17190852
database_cross_reference: Patent:US2158098
database_cross_reference: Reaxys:83514
database_cross_reference: Wikipedia:Allantoin
has_exact_synonym: Allantoin
has_exact_synonym: N-(2,5-dioxoimidazolidin-4-yl)urea
has_exact_synonym: allantoin
has_obo_namespace: chebi_ontology
has_related_synonym: (2,5-Dioxo-4-imidazolidinyl)urea
has_related_synonym: 2,5-Dioxo-4-imidazolidinyl-urea
has_related_synonym: 4-ureido-2,5-imidazolidinedione
has_related_synonym: 5-Ureido-2,4-imidazolidindione
has_related_synonym: 5-Ureidohydantoin
has_related_synonym: Glyoxyldiureide
has_related_synonym: N-(2,5-Dioxo-4-imidazolidinyl)urea
id: CHEBI:15676
in_subset: 3 STAR

(R)-(-)-allantoin
type: Class
subclass of: allantoin
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-(+)-allantoin
definition: An optically active form of allantoin having (R)-(-)-configuration.
imported from: chebi.owl
formula: C4H6N4O3
inchi: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1
inchikey: POJWUDADGALRAB-PVQJCKRUSA-N
mass: 158.11560
monoisotopicmass: 158.044
smiles: NC(=O)N[C@@H]1NC(=O)NC1=O
has_alternative_id: CHEBI:10962
has_alternative_id: CHEBI:18640
has_alternative_id: CHEBI:298
database_cross_reference: KEGG:C02348
database_cross_reference: MetaCyc:R--ALLANTOIN
database_cross_reference: Reaxys:83512
has_exact_synonym: (R)-(-)-allantoin
has_exact_synonym: N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea
has_obo_namespace: chebi_ontology
has_related_synonym: (R)(-)-Allantoin
has_related_synonym: (R)-Allantoin
id: CHEBI:15677
in_subset: 3 STAR

(S)-(+)-allantoin
type: Class
subclass of: allantoin
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-(-)-allantoin
definition: An optically active form of allantoin having (S)-(+)-configuration.
imported from: chebi.owl
formula: C4H6N4O3
inchi: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
inchikey: POJWUDADGALRAB-SFOWXEAESA-N
mass: 158.11560
monoisotopicmass: 158.044
smiles: NC(=O)N[C@H]1NC(=O)NC1=O
has_alternative_id: CHEBI:11024
has_alternative_id: CHEBI:18724
has_alternative_id: CHEBI:366
database_cross_reference: KEGG:C02350
database_cross_reference: MetaCyc:S-ALLANTOIN
database_cross_reference: PDBeChem:3AL
database_cross_reference: Reaxys:83513
has_exact_synonym: N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
has_obo_namespace: chebi_ontology
has_related_synonym: (S)(+)-Allantoin
has_related_synonym: (S)-Allantoin
has_related_synonym: (S)-allantoin
id: CHEBI:15678
in_subset: 3 STAR

acetoin
type: Class
subclass of: CHEBI_35681
subclass of: CHEBI_51867
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3.
imported from: chebi.owl
formula: C4H8O2
inchi: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
inchikey: ROWKJAVDOGWPAT-UHFFFAOYSA-N
mass: 88.10512
monoisotopicmass: 88.052
smiles: CC(O)C(C)=O
has_alternative_id: CHEBI:11831
has_alternative_id: CHEBI:13707
has_alternative_id: CHEBI:22181
has_alternative_id: CHEBI:2397
database_cross_reference: CAS:513-86-0
database_cross_reference: DrugBank:DB02788
database_cross_reference: KEGG:C00466
database_cross_reference: KEGG:C01769
has_exact_synonym: 3-hydroxybutan-2-one
has_exact_synonym: Acetoin
has_exact_synonym: acetoin
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-Acetoin
has_related_synonym: 1-Hydroxyethyl methyl ketone
has_related_synonym: 2,3-Butanolone
has_related_synonym: 2-Acetoin
has_related_synonym: 2-Hydroxy-3-butanone
has_related_synonym: 3-Hydroxy-2-butanone
has_related_synonym: 3-Hydroxybutan-2-one
has_related_synonym: Acetyl methyl carbinol
has_related_synonym: Dimethylketol
has_related_synonym: gamma-Hydroxy-beta-oxobutane
id: CHEBI:15688
in_subset: 3 STAR

aldose
type: Class
subclass of: CHEBI_35381
definition: Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals.
imported from: chebi.owl
formula: C2H4O2(CH2O)n
mass: 90.07790
has_alternative_id: CHEBI:13755
has_alternative_id: CHEBI:22305
has_alternative_id: CHEBI:2561
database_cross_reference: KEGG:C01370
database_cross_reference: Wikipedia:Aldose
has_exact_synonym: Aldose
has_obo_namespace: chebi_ontology
has_related_synonym: aldoses
has_related_synonym: an aldose
id: CHEBI:15693
in_subset: 3 STAR

2'-deoxycytidine
type: Class
subclass of: pyrimidine 2'-deoxyribonucleoside
subclass of: Restriction
  on property: has functional parent
  some values from: cytosine
definition: A pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase.
imported from: chebi.owl
formula: C9H13N3O4
inchi: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
inchikey: CKTSBUTUHBMZGZ-SHYZEUOFSA-N
mass: 227.21720
monoisotopicmass: 227.091
has_alternative_id: CHEBI:19240
has_alternative_id: CHEBI:41417
has_alternative_id: CHEBI:41430
has_alternative_id: CHEBI:41806
has_alternative_id: CHEBI:4407
database_cross_reference: Beilstein:87567
database_cross_reference: CAS:951-77-9
database_cross_reference: DrugBank:DB02594
database_cross_reference: Gmelin:1321747
database_cross_reference: HMDB:HMDB0000014
database_cross_reference: KEGG:C00881
database_cross_reference: MetaCyc:DEOXYCYTIDINE
database_cross_reference: PDBeChem:DCZ
database_cross_reference: PMID:15778433
database_cross_reference: Reaxys:87567
database_cross_reference: Wikipedia:Deoxycytidine
has_exact_synonym: 2'-DEOXYCYTIDINE
has_exact_synonym: 2'-Deoxycytidine
has_exact_synonym: 2'-deoxycytidine
has_obo_namespace: chebi_ontology
has_related_synonym: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one
has_related_synonym: Deoxycytidine
has_related_synonym: dC
has_related_synonym: dCYD
id: CHEBI:15698
in_subset: 3 STAR

L-alpha-amino acid
type: Class
subclass of: CHEBI_33704
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_59814
definition: Any alpha-amino acid having L-configuration at the alpha-carbon.
imported from: chebi.owl
formula: C2H4NO2R
mass: 74.05870
monoisotopicmass: 74.024
smiles: N[C@@H]([*])C(O)=O
has_alternative_id: CHEBI:13072
has_alternative_id: CHEBI:13243
has_alternative_id: CHEBI:13797
has_alternative_id: CHEBI:21224
has_alternative_id: CHEBI:6175
database_cross_reference: KEGG:C00151
has_exact_synonym: L-alpha-amino acid
has_exact_synonym: L-alpha-amino acids
has_obo_namespace: chebi_ontology
has_related_synonym: L-2-Amino acid
has_related_synonym: L-Amino acid
has_related_synonym: L-alpha-amino acids
id: CHEBI:15705
in_subset: 3 STAR

trans-aconitate(3-)
type: Class
subclass of: aconitate(3-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32806
definition: An aconitate(3-) that is the conjugate base of trans-aconitic acid.
imported from: chebi.owl
formula: C6H3O6
inchi: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+
inchikey: GTZCVFVGUGFEME-HNQUOIGGSA-K
mass: 171.08442
monoisotopicmass: 170.993
smiles: [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12869
has_alternative_id: CHEBI:12878
has_alternative_id: CHEBI:27069
has_alternative_id: CHEBI:46108
database_cross_reference: Beilstein:3907462
database_cross_reference: DrugBank:DB04351
database_cross_reference: Gmelin:329167
database_cross_reference: KEGG:C02341
database_cross_reference: PDBeChem:TRA
has_exact_synonym: (1E)-prop-1-ene-1,2,3-tricarboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: ACONITATE ION
has_related_synonym: trans-aconitate
id: CHEBI:15708
in_subset: 3 STAR

UTP
type: Class
subclass of: uridine 5'-phosphate
subclass of: CHEBI_37044
definition: A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase.
imported from: chebi.owl
formula: C9H15N2O15P3
inchi: InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: PGAVKCOVUIYSFO-XVFCMESISA-N
mass: 484.14116
monoisotopicmass: 483.969
has_alternative_id: CHEBI:13510
has_alternative_id: CHEBI:27233
has_alternative_id: CHEBI:9850
database_cross_reference: Beilstein:71520
database_cross_reference: CAS:63-39-8
database_cross_reference: DrugBank:DB04005
database_cross_reference: Drug_Central:3639
database_cross_reference: Gmelin:307896
database_cross_reference: KEGG:C00075
database_cross_reference: PDBeChem:UTP
has_exact_synonym: UTP
has_exact_synonym: uridine 5'-(tetrahydrogen triphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-UTP
has_related_synonym: H4utp
has_related_synonym: Uridine 5'-triphosphate
has_related_synonym: Uridine triphosphate
has_related_synonym: uridine 5'-triphosphoric acid
id: CHEBI:15713
in_subset: 3 STAR

trans-sinapic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_77131
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: trans-sinapate
definition: A sinapic acid in which the double bond has trans-configuration.
imported from: chebi.owl
formula: C11H12O5
inchi: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
inchikey: PCMORTLOPMLEFB-ONEGZZNKSA-N
mass: 224.21000
monoisotopicmass: 224.068
smiles: COc1cc(cc(OC)c1O)\C=C\C(O)=O
has_alternative_id: CHEBI:26681
has_alternative_id: CHEBI:45676
has_alternative_id: CHEBI:9152
database_cross_reference: Beilstein:2699118
database_cross_reference: CAS:7362-37-0
database_cross_reference: DrugBank:DB08587
database_cross_reference: KEGG:C00482
database_cross_reference: KNApSAcK:C00002776
database_cross_reference: PDBeChem:SXX
database_cross_reference: Reaxys:2699118
database_cross_reference: Wikipedia:Sinapinic_acid
has_exact_synonym: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid
has_related_synonym: SINAPINATE
has_related_synonym: sinapic acid
has_related_synonym: sinapinic acid
id: CHEBI:15714
in_subset: 3 STAR

streptomycin 3''-phosphate
type: Class
subclass of: streptomycin phosphate
definition: A streptomycin phosphate having the phosphate group placed at the 3''-position.
imported from: chebi.owl
formula: C21H40N7O15P
inchi: InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1
inchikey: BFUAJTIVTIKBSB-GOUKQLAUSA-N
mass: 661.55424
monoisotopicmass: 661.232
has_alternative_id: CHEBI:15120
has_alternative_id: CHEBI:26785
has_alternative_id: CHEBI:9285
database_cross_reference: KEGG:C03731
has_exact_synonym: Streptomycin 3''-phosphate
has_exact_synonym: [2-deoxy-2-(methylamino)-3-O-phosphono-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}
has_obo_namespace: chebi_ontology
has_related_synonym: streptomycin 3''-(dihydrogen phosphate)
id: CHEBI:15715
in_subset: 3 STAR

enoxacin
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_33709
subclass of: CHEBI_46848
subclass of: CHEBI_73537
subclass of: CHEBI_86324
subclass of: CHEBI_87211
definition: A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea.
imported from: chebi.owl
formula: C15H17FN4O3
inchi: InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
inchikey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
mass: 320.31890
monoisotopicmass: 320.128
has_alternative_id: CHEBI:4796
database_cross_reference: Beilstein:3628995
database_cross_reference: CAS:74011-58-8
database_cross_reference: DrugBank:DB00467
database_cross_reference: Drug_Central:1013
database_cross_reference: KEGG:C06979
database_cross_reference: KEGG:D00310
database_cross_reference: LINCS:LSM-5848
database_cross_reference: PMID:16644219
database_cross_reference: PMID:8741236
database_cross_reference: Patent:EP9425
database_cross_reference: Patent:US4352803
database_cross_reference: Patent:US4359578
database_cross_reference: Reaxys:3628995
database_cross_reference: Wikipedia:Enoxacin
has_exact_synonym: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
has_exact_synonym: ENOXACIN
has_exact_synonym: Enoxacin
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid
has_related_synonym: 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid
has_related_synonym: enoxacin
has_related_synonym: enoxacine
has_related_synonym: enoxacino
has_related_synonym: enoxacinum
id: CHEBI:157175
in_subset: 3 STAR

trimethylamine N-oxide
type: Class
subclass of: tertiary amine oxide
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: trimethylamine
definition: A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine.
imported from: chebi.owl
formula: C3H9NO
inchi: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
inchikey: UYPYRKYUKCHHIB-UHFFFAOYSA-N
mass: 75.110
monoisotopicmass: 75.068
smiles: C[N+](C)([O-])C
has_alternative_id: CHEBI:15262
has_alternative_id: CHEBI:15263
has_alternative_id: CHEBI:27126
has_alternative_id: CHEBI:9733
database_cross_reference: Beilstein:1734787
database_cross_reference: CAS:1184-78-7
database_cross_reference: Gmelin:1839
database_cross_reference: HMDB:HMDB0000925
database_cross_reference: KEGG:C01104
database_cross_reference: MetaCyc:TRIMENTHLAMINE-N-O
database_cross_reference: PDBeChem:TMO
database_cross_reference: PMID:12683801
database_cross_reference: PMID:1453985
database_cross_reference: PMID:17697669
database_cross_reference: PMID:19425246
database_cross_reference: PMID:22770225
database_cross_reference: PMID:3170512
database_cross_reference: PMID:3674879
database_cross_reference: Reaxys:1734787
database_cross_reference: Wikipedia:Trimethylamine_oxide
has_exact_synonym: N,N-dimethylmethanamine oxide
has_exact_synonym: Trimethylamine N-oxide
has_exact_synonym: trimethylamine N-oxide
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)3NO
has_related_synonym: Me3N(+)O(-)
has_related_synonym: Me3N(O)
has_related_synonym: N(CH3)3O
has_related_synonym: TMAO
has_related_synonym: Trimethylaminoxid
has_related_synonym: trimethylamine oxide
has_related_synonym: trimethyloxamine
id: CHEBI:15724
in_subset: 3 STAR

trimethylenediamine
type: Class
subclass of: CHEBI_35411
definition: An alkane-alpha,omega-diamine comprising a propane skeleton with amino substituents at positions 1 and 3.
imported from: chebi.owl
formula: C3H10N2
inchi: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
inchikey: XFNJVJPLKCPIBV-UHFFFAOYSA-N
mass: 74.12498
monoisotopicmass: 74.084
smiles: NCCCN
has_alternative_id: CHEBI:11166
has_alternative_id: CHEBI:14901
has_alternative_id: CHEBI:26285
has_alternative_id: CHEBI:39528
has_alternative_id: CHEBI:519
database_cross_reference: Beilstein:605277
database_cross_reference: CAS:109-76-2
database_cross_reference: Gmelin:1298
database_cross_reference: HMDB:HMDB0000002
database_cross_reference: KEGG:C00986
database_cross_reference: KNApSAcK:C00007404
database_cross_reference: MetaCyc:CPD-313
database_cross_reference: PDBeChem:13D
database_cross_reference: PMID:1035932
database_cross_reference: PMID:10930630
database_cross_reference: PMID:1238529
database_cross_reference: PMID:17668437
database_cross_reference: PMID:4798530
database_cross_reference: PMID:6042782
database_cross_reference: PMID:739391
database_cross_reference: PMID:987217
database_cross_reference: Reaxys:605277
database_cross_reference: Wikipedia:1,3-Diaminopropane
has_exact_synonym: Trimethylenediamine
has_exact_synonym: propane-1,3-diamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-DIAMINOPROPANE
has_related_synonym: 1,3-Diaminopropane
has_related_synonym: 1,3-Propanediamine
has_related_synonym: 1,3-propylenediamine
has_related_synonym: Propane-1,3-diamine
has_related_synonym: tn
id: CHEBI:15725
in_subset: 3 STAR

L-ornithine
type: Class
subclass of: ornithine
subclass of: CHEBI_83822
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-ornithine
definition: An optically active form of ornithine having L-configuration.
imported from: chebi.owl
formula: C5H12N2O2
inchi: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
inchikey: AHLPHDHHMVZTML-BYPYZUCNSA-N
mass: 132.16106
monoisotopicmass: 132.090
smiles: NCCC[C@H](N)C(O)=O
has_alternative_id: CHEBI:13148
has_alternative_id: CHEBI:21367
has_alternative_id: CHEBI:6280
database_cross_reference: Beilstein:1722298
database_cross_reference: CAS:70-26-8
database_cross_reference: DrugBank:DB00129
database_cross_reference: Drug_Central:3401
database_cross_reference: Gmelin:327282
database_cross_reference: HMDB:HMDB0000214
database_cross_reference: KEGG:C00077
database_cross_reference: KEGG:D08302
database_cross_reference: KNApSAcK:C00001384
database_cross_reference: MetaCyc:ORNITHINE
database_cross_reference: PDBeChem:ORN
database_cross_reference: PMID:15576628
database_cross_reference: PMID:17190852
database_cross_reference: PMID:18676473
database_cross_reference: PMID:19083482
database_cross_reference: PMID:19173225
database_cross_reference: PMID:22033378
database_cross_reference: PMID:22133808
database_cross_reference: PMID:22387109
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:1722298
database_cross_reference: Wikipedia:Ornithine
has_exact_synonym: (2S)-2,5-diaminopentanoic acid
has_exact_synonym: L-Ornithine
has_exact_synonym: L-ornithine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2,5-Diaminopentanoate
has_related_synonym: (S)-2,5-Diaminopentanoic acid
has_related_synonym: (S)-2,5-diaminovaleric acid
has_related_synonym: (S)-alpha,delta-diaminovaleric acid
has_related_synonym: (S)-ornithine
id: CHEBI:15729
in_subset: 3 STAR

primary alcohol
type: Class
subclass of: alcohol
definition: 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.
imported from: chebi.owl
formula: CH3OR
mass: 31.034
monoisotopicmass: 31.018
smiles: *C(O)([H])[H]
has_alternative_id: CHEBI:13676
has_alternative_id: CHEBI:14887
has_alternative_id: CHEBI:26262
has_alternative_id: CHEBI:57489
has_alternative_id: CHEBI:8406
database_cross_reference: KEGG:C00226
has_exact_synonym: Primary alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Alcohol
has_related_synonym: a primary alcohol
has_related_synonym: primary alcohols
id: CHEBI:15734
in_subset: 3 STAR

N-carbamoylsarcosine
type: Class
subclass of: glycine derivative
definition: The N-carbamoyl derivative of sarcosine.
imported from: chebi.owl
formula: C4H8N2O3
inchi: InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
inchikey: SREKYKXYSQMOIB-UHFFFAOYSA-N
mass: 132.11800
monoisotopicmass: 132.053
smiles: CN(CC(O)=O)C(N)=O
has_alternative_id: CHEBI:12498
has_alternative_id: CHEBI:21692
has_alternative_id: CHEBI:7259
database_cross_reference: KEGG:C01043
database_cross_reference: PDBeChem:CMS
has_exact_synonym: N-Carbamoylsarcosine
has_exact_synonym: [carbamoyl(methyl)amino]acetic acid
has_obo_namespace: chebi_ontology
id: CHEBI:15737
in_subset: 3 STAR

formate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: formic acid
definition: A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects.
imported from: chebi.owl
formula: CHO2
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
inchikey: BDAGIHXWWSANSR-UHFFFAOYSA-M
mass: 45.01744
monoisotopicmass: 44.998
smiles: [H]C([O-])=O
has_alternative_id: CHEBI:14276
has_alternative_id: CHEBI:24081
database_cross_reference: Beilstein:1901205
database_cross_reference: CAS:71-47-6
database_cross_reference: Gmelin:1006
database_cross_reference: HMDB:HMDB0000142
database_cross_reference: KEGG:C00058
database_cross_reference: MetaCyc:FORMATE
database_cross_reference: PMID:17190852
database_cross_reference: PMID:3946945
database_cross_reference: Reaxys:1901205
database_cross_reference: UM-BBD_compID:c0106
database_cross_reference: Wikipedia:Formate
has_exact_synonym: formate
has_obo_namespace: chebi_ontology
has_related_synonym: HCO2 anion
has_related_synonym: aminate
has_related_synonym: formiate
has_related_synonym: formic acid, ion(1-)
has_related_synonym: formylate
has_related_synonym: hydrogen carboxylate
has_related_synonym: methanoate
id: CHEBI:15740
in_subset: 3 STAR

succinic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: CHEBI_66873
subclass of: Restriction
  on property: is conjugate acid of
  some values from: succinate(1-)
definition: An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle.
imported from: chebi.owl
formula: C4H6O4
inchi: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
inchikey: KDYFGRWQOYBRFD-UHFFFAOYSA-N
mass: 118.08800
monoisotopicmass: 118.027
smiles: OC(=O)CCC(O)=O
has_alternative_id: CHEBI:22943
has_alternative_id: CHEBI:26807
has_alternative_id: CHEBI:45639
has_alternative_id: CHEBI:9304
database_cross_reference: Beilstein:1754069
database_cross_reference: CAS:110-15-6
database_cross_reference: DrugBank:DB00139
database_cross_reference: Drug_Central:2487
database_cross_reference: ECMDB:ECMDB00254
database_cross_reference: Gmelin:2785
database_cross_reference: HMDB:HMDB0000254
database_cross_reference: KEGG:C00042
database_cross_reference: KNApSAcK:C00001205
database_cross_reference: LIPID_MAPS_instance:LMFA01170043
database_cross_reference: MetaCyc:SUC
database_cross_reference: PDBeChem:SIN
database_cross_reference: PMID:17439666
database_cross_reference: Reaxys:1754069
database_cross_reference: Wikipedia:Succinic_acid
database_cross_reference: YMDB:YMDB00338
has_exact_synonym: SUCCINIC ACID
has_exact_synonym: Succinic acid
has_exact_synonym: butanedioic acid
has_exact_synonym: succinic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-ethanedicarboxylic acid
has_related_synonym: Bernsteinsaeure
has_related_synonym: Butandisaeure
has_related_synonym: Butanedionic acid
has_related_synonym: Dihydrofumaric acid
has_related_synonym: E363
has_related_synonym: Ethylenesuccinic acid
has_related_synonym: HOOC-CH2-CH2-COOH
has_related_synonym: acide butanedioique
has_related_synonym: acide succinique
has_related_synonym: acidum succinicum
has_related_synonym: amber acid
has_related_synonym: asuccin
has_related_synonym: spirit of amber
id: CHEBI:15741
in_subset: 3 STAR

spermine
type: Class
subclass of: CHEBI_39166
subclass of: CHEBI_39474
definition: A polyazaalkane that is tetradecane in which the carbons at positions 1, 5, 10 and 14 are replaced by nitrogens. Spermine has broad actions on cellular metabolism.
imported from: chebi.owl
formula: C10H26N4
inchi: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
inchikey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
mass: 202.34040
monoisotopicmass: 202.216
smiles: NCCCNCCCCNCCCN
has_alternative_id: CHEBI:15098
has_alternative_id: CHEBI:26734
has_alternative_id: CHEBI:45583
has_alternative_id: CHEBI:9219
database_cross_reference: Beilstein:1750791
database_cross_reference: CAS:71-44-3
database_cross_reference: DrugBank:DB00127
database_cross_reference: Gmelin:454653
database_cross_reference: HMDB:HMDB0001256
database_cross_reference: KEGG:C00750
database_cross_reference: KNApSAcK:C00001432
database_cross_reference: MetaCyc:SPERMINE
database_cross_reference: PDBeChem:SPM
database_cross_reference: PMID:10873205
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11341774
database_cross_reference: PMID:11543598
database_cross_reference: PMID:11805860
database_cross_reference: PMID:15145762
database_cross_reference: PMID:15308338
database_cross_reference: PMID:15500473
database_cross_reference: PMID:15972654
database_cross_reference: PMID:16146631
database_cross_reference: PMID:16253230
database_cross_reference: PMID:16664713
database_cross_reference: PMID:19275753
database_cross_reference: PMID:19593412
database_cross_reference: PMID:19962967
database_cross_reference: PMID:22735334
database_cross_reference: PMID:23289636
database_cross_reference: PMID:23418509
database_cross_reference: PMID:23506248
database_cross_reference: PMID:23820617
database_cross_reference: PMID:23887925
database_cross_reference: PMID:7521253
database_cross_reference: PMID:7721849
database_cross_reference: PMID:8524182
database_cross_reference: PMID:8832899
database_cross_reference: PMID:9151701
database_cross_reference: Reaxys:1750791
database_cross_reference: Wikipedia:Spermine
has_exact_synonym: N,N'-bis(3-aminopropyl)butane-1,4-diamine
has_exact_synonym: SPERMINE
has_exact_synonym: Spermine
has_obo_namespace: chebi_ontology
has_related_synonym: 4,9-diaza-1,12-dodecanediamine
has_related_synonym: 4,9-diazadodecane-1,12-diamine
has_related_synonym: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
id: CHEBI:15746
in_subset: 3 STAR

D-glucuronate
type: Class
subclass of: glucuronate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 4178
imported from: chebi.owl
formula: C6H9O7
mass: 193.13146
has_alternative_id: CHEBI:12975
has_alternative_id: CHEBI:21013
database_cross_reference: KEGG:C00191
has_exact_synonym: D-Glucuronate
has_exact_synonym: D-glucuronate
has_obo_namespace: chebi_ontology
has_related_synonym: Glucuronate
id: CHEBI:15748
in_subset: 3 STAR

hexadecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI 7896
definition: A straight-chain, sixteen-carbon, saturated long-chain fatty acid.
imported from: chebi.owl
formula: C16H32O2
inchi: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
inchikey: IPCSVZSSVZVIGE-UHFFFAOYSA-N
mass: 256.42410
monoisotopicmass: 256.240
smiles: CCCCCCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:14730
has_alternative_id: CHEBI:233028
has_alternative_id: CHEBI:24540
has_alternative_id: CHEBI:24541
has_alternative_id: CHEBI:24542
has_alternative_id: CHEBI:24550
has_alternative_id: CHEBI:29889
has_alternative_id: CHEBI:35978
has_alternative_id: CHEBI:44952
database_cross_reference: Beilstein:607489
database_cross_reference: CAS:57-10-3
database_cross_reference: DrugBank:DB03796
database_cross_reference: Gmelin:190200
database_cross_reference: HMDB:HMDB0000220
database_cross_reference: KEGG:C00249
database_cross_reference: KEGG:D05341
database_cross_reference: KNApSAcK:C00001233
database_cross_reference: KNApSAcK:C00030479
database_cross_reference: LIPID_MAPS_instance:LMFA01010001
database_cross_reference: MetaCyc:PALMITATE
database_cross_reference: PDBeChem:PLM
database_cross_reference: PMID:12492626
database_cross_reference: PMID:15357969
database_cross_reference: PMID:1589452
database_cross_reference: PMID:16509590
database_cross_reference: PMID:16884313
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17502136
database_cross_reference: PMID:20001317
database_cross_reference: PMID:22735334
database_cross_reference: PMID:28600633
database_cross_reference: Reaxys:607489
database_cross_reference: Wikipedia:Palmitic_acid
has_exact_synonym: hexadecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Pentadecanecarboxylic acid
has_related_synonym: 1-hexyldecanoic acid
has_related_synonym: 16:00
has_related_synonym: C16
has_related_synonym: C16 fatty acid
has_related_synonym: C16:0
has_related_synonym: CH3-[CH2]14-COOH
has_related_synonym: Hexadecanoate
has_related_synonym: Hexadecylic acid
has_related_synonym: Hexaectylic acid
has_related_synonym: PALMITIC ACID
has_related_synonym: Palmitate
has_related_synonym: Palmitic acid
has_related_synonym: Palmitinic acid
has_related_synonym: Palmitinsaeure
has_related_synonym: Pentadecanecarboxylic acid
has_related_synonym: cetylic acid
has_related_synonym: hexadecoic acid
has_related_synonym: n-hexadecanoic acid
has_related_synonym: n-hexadecoic acid
has_related_synonym: palmitic acid
id: CHEBI:15756
in_subset: 3 STAR

dichloromethane
type: Class
subclass of: volatile organic compound
subclass of: chloromethanes
definition: A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea.
imported from: chebi.owl
formula: CH2Cl2
inchi: InChI=1S/CH2Cl2/c2-1-3/h1H2
inchikey: YMWUJEATGCHHMB-UHFFFAOYSA-N
mass: 84.93198
monoisotopicmass: 83.953
smiles: [H]C([H])(Cl)Cl
has_alternative_id: CHEBI:14139
has_alternative_id: CHEBI:23701
has_alternative_id: CHEBI:4504
database_cross_reference: Beilstein:1730800
database_cross_reference: CAS:75-09-2
database_cross_reference: Gmelin:1302
database_cross_reference: HMDB:HMDB0031548
database_cross_reference: KEGG:C02271
database_cross_reference: KEGG:D02330
database_cross_reference: MetaCyc:CPD-681
database_cross_reference: PMID:11884241
database_cross_reference: PMID:19091298
database_cross_reference: PMID:8465711
database_cross_reference: Patent:US2792435
database_cross_reference: Patent:US2979541
database_cross_reference: Patent:US3126419
database_cross_reference: Reaxys:1730800
database_cross_reference: UM-BBD_compID:c0233
database_cross_reference: Wikipedia:Dichloromethane
has_exact_synonym: Dichloromethane
has_exact_synonym: dichloromethane
has_obo_namespace: chebi_ontology
has_related_synonym: DCM
has_related_synonym: Dichlormethan
has_related_synonym: Methylenchlorid
has_related_synonym: Methylene chloride
has_related_synonym: Methylene dichloride
has_related_synonym: chlorure de methylene
has_related_synonym: methane dichloride
has_related_synonym: methylene bichloride
id: CHEBI:15767
in_subset: 3 STAR

cephalosporin C
type: Class
subclass of: cephalosporin
subclass of: Restriction
  on property: has functional parent
  some values from: cephalosporanic acid
definition: A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7.
imported from: chebi.owl
formula: C16H21N3O8S
inchi: InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
inchikey: HOKIDJSKDBPKTQ-GLXFQSAKSA-N
mass: 415.41800
monoisotopicmass: 415.105
has_alternative_id: CHEBI:13953
has_alternative_id: CHEBI:23065
has_alternative_id: CHEBI:3539
database_cross_reference: Beilstein:65348
database_cross_reference: CAS:61-24-5
database_cross_reference: DrugBank:DB03313
database_cross_reference: HMDB:HMDB0060450
database_cross_reference: KEGG:C00916
database_cross_reference: MetaCyc:CSC
database_cross_reference: PDBeChem:CSC
database_cross_reference: PMID:13315229
database_cross_reference: PMID:14370161
database_cross_reference: PMID:18279889
database_cross_reference: PMID:19787461
database_cross_reference: PMID:20171092
database_cross_reference: PMID:20391764
database_cross_reference: PMID:2083978
database_cross_reference: PMID:21219942
database_cross_reference: PMID:21866341
database_cross_reference: PMID:22068491
database_cross_reference: PMID:23053347
database_cross_reference: PMID:23334835
database_cross_reference: PMID:23828600
database_cross_reference: PMID:9131470
database_cross_reference: Reaxys:65348
database_cross_reference: Wikipedia:Cephalosporin_C
has_exact_synonym: (6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_exact_synonym: Cephalosporin C
has_obo_namespace: chebi_ontology
has_related_synonym: 7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid
id: CHEBI:15776
in_subset: 3 STAR

N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine
type: Class
subclass of: N-methyl-L-alpha-amino acid
subclass of: amino-acid betaine
imported from: chebi.owl
formula: C9H15N3O2
inchi: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1
inchikey: GPPYTCRVKHULJH-QMMMGPOBSA-N
mass: 197.23442
monoisotopicmass: 197.116
smiles: C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O
has_alternative_id: CHEBI:12673
has_alternative_id: CHEBI:21909
has_alternative_id: CHEBI:7460
database_cross_reference: CAS:534-30-5
database_cross_reference: KEGG:C05575
has_exact_synonym: (2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt
has_related_synonym: Hercynine
has_related_synonym: Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
has_related_synonym: hercynine
id: CHEBI:15781
in_subset: 3 STAR

viomycin
type: Class
subclass of: heterodetic cyclic peptide
subclass of: peptide antibiotic
definition: A cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis.
imported from: chebi.owl
formula: C25H43N13O10
inchi: InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1
inchikey: GXFAIFRPOKBQRV-GHXCTMGLSA-N
mass: 685.69000
monoisotopicmass: 685.326
has_alternative_id: CHEBI:15312
has_alternative_id: CHEBI:27296
has_alternative_id: CHEBI:579539
has_alternative_id: CHEBI:9995
database_cross_reference: Beilstein:11141953
database_cross_reference: CAS:32988-50-4
database_cross_reference: Drug_Central:2830
database_cross_reference: KEGG:C01540
has_exact_synonym: (3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylene]-3-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide
has_exact_synonym: Viomycin
has_exact_synonym: viomycin
has_obo_namespace: chebi_ontology
has_related_synonym: viomicina
has_related_synonym: viomycine
has_related_synonym: viomycinum
id: CHEBI:15782
in_subset: 3 STAR

N,N-dimethyl-1,4-phenylenediamine
type: Class
subclass of: diamine
subclass of: CHEBI_48975
imported from: chebi.owl
formula: C8H12N2
inchi: InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
inchikey: BZORFPDSXLZWJF-UHFFFAOYSA-N
mass: 136.19436
monoisotopicmass: 136.100
smiles: CN(C)c1ccc(N)cc1
has_alternative_id: CHEBI:12422
has_alternative_id: CHEBI:12533
has_alternative_id: CHEBI:21450
has_alternative_id: CHEBI:7073
database_cross_reference: CAS:99-98-9
database_cross_reference: KEGG:C04203
has_exact_synonym: N,N-Dimethyl-1,4-phenylenediamine
has_exact_synonym: N,N-dimethyl-1,4-phenylenediamine
has_exact_synonym: N,N-dimethylbenzene-1,4-diamine
has_obo_namespace: chebi_ontology
has_related_synonym: N,N-Dimethyl-p-phenylenediamine
has_related_synonym: N,N-dimethyl-p-phenylenediamine
has_related_synonym: p-Amino-N,N-dimethylaniline
has_related_synonym: p-amino-N,N-dimethylaniline
id: CHEBI:15783
in_subset: 3 STAR

N-acetyl-D-glucosamine 6-phosphate
type: Class
subclass of: N-acyl-D-glucosamine 6-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucosamine
definition: An N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism.
imported from: chebi.owl
formula: C8H16NO9P
inchi: InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1
inchikey: BRGMHAYQAZFZDJ-RTRLPJTCSA-N
mass: 301.18774
monoisotopicmass: 301.056
has_alternative_id: CHEBI:12456
has_alternative_id: CHEBI:12564
has_alternative_id: CHEBI:21521
has_alternative_id: CHEBI:7127
database_cross_reference: DrugBank:DB03951
database_cross_reference: HMDB:HMDB0001062
database_cross_reference: KEGG:C00357
database_cross_reference: KNApSAcK:C00019661
database_cross_reference: PMID:17077487
database_cross_reference: PMID:8125098
database_cross_reference: PMID:8747459
database_cross_reference: Reaxys:2337906
has_exact_synonym: 2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)
has_exact_synonym: N-Acetyl-D-glucosamine 6-phosphate
has_exact_synonym: N-acetyl-D-glucosamine 6-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose
id: CHEBI:15784
in_subset: 3 STAR

malonate(2-)
type: Class
subclass of: saturated dicarboxylic acid dianion(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: malonate(1-)
definition: A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid.
imported from: chebi.owl
formula: C3H2O4
inchi: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
inchikey: OFOBLEOULBTSOW-UHFFFAOYSA-L
mass: 102.04558
monoisotopicmass: 101.995
smiles: [O-]C(=O)CC([O-])=O
has_alternative_id: CHEBI:14563
has_alternative_id: CHEBI:25130
has_alternative_id: CHEBI:44151
database_cross_reference: Beilstein:3904386
database_cross_reference: CAS:156-80-9
database_cross_reference: DrugBank:DB02201
database_cross_reference: Gmelin:141932
database_cross_reference: KEGG:C00383
database_cross_reference: PDBeChem:MLI
database_cross_reference: Reaxys:3904386
has_exact_synonym: propanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (-)OOC-CH2-COO(-)
has_related_synonym: MALONATE ION
has_related_synonym: malo
has_related_synonym: malonate
has_related_synonym: malonic acid, ion(2-)
has_related_synonym: propanedioic acid, ion(2-)
id: CHEBI:15792
in_subset: 3 STAR

3-hydroxyanthranilic acid
type: Class
subclass of: aminobenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36559
definition: An aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan.
imported from: chebi.owl
formula: C7H7NO3
inchi: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
inchikey: WJXSWCUQABXPFS-UHFFFAOYSA-N
mass: 153.13542
monoisotopicmass: 153.043
smiles: Nc1c(O)cccc1C(O)=O
has_alternative_id: CHEBI:1536
has_alternative_id: CHEBI:39887
database_cross_reference: CAS:548-93-6
database_cross_reference: DrugBank:DB03644
database_cross_reference: HMDB:HMDB0001476
database_cross_reference: KEGG:C00632
database_cross_reference: KNApSAcK:C00007568
database_cross_reference: LINCS:LSM-20979
database_cross_reference: MetaCyc:3-HYDROXY-ANTHRANILATE
database_cross_reference: PDBeChem:3HA
database_cross_reference: PMID:11392499
database_cross_reference: PMID:13321971
database_cross_reference: PMID:22711758
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24200862
database_cross_reference: PMID:9126284
database_cross_reference: Reaxys:973356
database_cross_reference: Wikipedia:3-hydroxyanthranilic_acid
has_exact_synonym: 2-amino-3-hydroxybenzoic acid
has_exact_synonym: 3-Hydroxyanthranilic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-3-hydroxy-benzoic acid
has_related_synonym: 2-Amino-3-hydroxybenzoic acid
has_related_synonym: 3-Ohaa
has_related_synonym: 3-Oxyanthranilic acid
id: CHEBI:15793
in_subset: 3 STAR

D-alanyl-L-alanyl poly(glycerol phosphate)
type: Class
subclass of: alanyl poly(glycerol phosphate)s
definition: A poly(glycerol phosphate) compound having a D-alanyl-L-alanyl moiety attached to the hydroxy group of the repeating unit.
imported from: chebi.owl
formula: H2O(C9H17N2O7P)n
has_alternative_id: CHEBI:12901
has_alternative_id: CHEBI:20895
has_alternative_id: CHEBI:4089
database_cross_reference: KEGG:C04457
has_obo_namespace: chebi_ontology
has_related_synonym: D-Alanyl-alanyl-poly(glycerolphosphate)
id: CHEBI:15798
in_subset: 3 STAR

1-palmitoyl-sn-glycerol 3-phosphate
type: Class
subclass of: 1-acyl-sn-glycerol 3-phosphate
subclass of: CHEBI_64023
definition: A 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group.
imported from: chebi.owl
formula: C19H39O7P
inchi: InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1
inchikey: YNDYKPRNFWPPFU-GOSISDBHSA-N
mass: 410.48250
monoisotopicmass: 410.243
has_alternative_id: CHEBI:11279
has_alternative_id: CHEBI:19078
has_alternative_id: CHEBI:664
database_cross_reference: HMDB:HMDB0007853
database_cross_reference: KEGG:C04036
database_cross_reference: LIPID_MAPS_instance:LMGP10050006
has_exact_synonym: (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate
has_related_synonym: 1-Hexadecanoyl-sn-glycero-3-phosphate
has_related_synonym: 1-Palmitoylglycerol 3-phosphate
has_related_synonym: LPA(16:0/0:0)
has_related_synonym: LysoPA(16:0/0:0)
has_related_synonym: Lysophosphatidic acid(16:0)
has_related_synonym: Lysophosphatidic acid(16:0/0:0)
id: CHEBI:15799
in_subset: 3 STAR

12-dehydrotetracycline
type: Class
subclass of: tetracyclines
definition: The 12-dehydro derivative of tetracycline.
imported from: chebi.owl
formula: C22H22N2O8
inchi: InChI=1S/C22H22N2O8/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/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
inchikey: DUAVZCXHIINBQU-ILGMQVKHSA-N
mass: 442.41876
monoisotopicmass: 442.138
has_alternative_id: CHEBI:11316
has_alternative_id: CHEBI:19136
has_alternative_id: CHEBI:739
database_cross_reference: KEGG:C03206
has_exact_synonym: (4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide
has_exact_synonym: 12-Dehydrotetracycline
has_obo_namespace: chebi_ontology
id: CHEBI:15808
in_subset: 3 STAR

D-arginine
type: Class
subclass of: D-alpha-amino acid
subclass of: arginine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-arginine
definition: A D-alpha-amino acid that is the D-isomer of arginine.
imported from: chebi.owl
formula: C6H14N4O2
inchi: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
inchikey: ODKSFYDXXFIFQN-SCSAIBSYSA-N
mass: 174.20100
monoisotopicmass: 174.112
smiles: N[C@H](CCCNC(N)=N)C(O)=O
has_alternative_id: CHEBI:12917
has_alternative_id: CHEBI:20917
has_alternative_id: CHEBI:4106
has_alternative_id: CHEBI:41855
database_cross_reference: Beilstein:1725412
database_cross_reference: CAS:157-06-2
database_cross_reference: DrugBank:DB04027
database_cross_reference: Gmelin:364938
database_cross_reference: HMDB:HMDB0003416
database_cross_reference: KEGG:C00792
database_cross_reference: MetaCyc:CPD-220
database_cross_reference: PDBeChem:DAR
database_cross_reference: PMID:15540275
database_cross_reference: PMID:15723827
database_cross_reference: PMID:16912865
database_cross_reference: PMID:19651461
database_cross_reference: PMID:22518022
database_cross_reference: Reaxys:1725412
has_exact_synonym: D-Arginine
has_exact_synonym: D-arginine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-5-(carbamimidamido)pentanoic acid
has_related_synonym: (2R)-2-amino-5-guanidinopentanoic acid
has_related_synonym: (R)-2-amino-5-guanidinopentanoic acid
has_related_synonym: D-2-Amino-5-guanidinovaleric acid
has_related_synonym: D-Arginin
has_related_synonym: DAR
id: CHEBI:15816
in_subset: 3 STAR

D-fructose
type: Class
subclass of: fructose
definition: Fructose is a levorotatory monosaccharide and an isomer of glucose. Although fructose is a hexose (6 carbon sugar), it generally exists as a 5-member hemiketal ring (a furanose).
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:12923
has_alternative_id: CHEBI:20929
has_alternative_id: CHEBI:4118
database_cross_reference: CAS:57-48-7
database_cross_reference: HMDB:HMDB0000660
database_cross_reference: KEGG:C00095
database_cross_reference: MetaCyc:FRU
database_cross_reference: PDBeChem:FRU
database_cross_reference: PMID:22735334
has_exact_synonym: D-arabino-hex-2-ulose
has_exact_synonym: D-fructose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Fru
has_related_synonym: D-arabino-Hexulose
has_related_synonym: D-laevulose
has_related_synonym: Fruit sugar
has_related_synonym: Laevulose
has_related_synonym: Levulose
id: CHEBI:15824
in_subset: 3 STAR

isoamylol
type: Class
subclass of: primary alcohol
subclass of: CHEBI_50584
subclass of: Restriction
  on property: has parent hydride
  some values from: isopentane
definition: An alkyl alcohol that is butan-1-ol substituted by a methyl group at position 3.
imported from: chebi.owl
formula: C5H12O
inchi: InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
inchikey: PHTQWCKDNZKARW-UHFFFAOYSA-N
mass: 88.14818
monoisotopicmass: 88.089
smiles: CC(C)CCO
has_alternative_id: CHEBI:11855
has_alternative_id: CHEBI:1597
has_alternative_id: CHEBI:20125
has_alternative_id: CHEBI:43359
database_cross_reference: Beilstein:1718835
database_cross_reference: CAS:123-51-3
database_cross_reference: DrugBank:DB02296
database_cross_reference: Gmelin:49460
database_cross_reference: HMDB:HMDB0006007
database_cross_reference: KEGG:C07328
database_cross_reference: PDBeChem:IP3
database_cross_reference: PMID:23698045
database_cross_reference: PMID:24487533
database_cross_reference: PMID:24767042
database_cross_reference: PMID:24804072
database_cross_reference: PMID:24862930
database_cross_reference: Reaxys:1718835
database_cross_reference: YMDB:YMDB00570
has_exact_synonym: 3-methylbutan-1-ol
has_exact_synonym: isoamylol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-HYDROXY-3-METHYLBUTANE
has_related_synonym: 2-methyl-4-butanol
has_related_synonym: 3-Methylbutanol
has_related_synonym: 3-methyl-1-butanol
has_related_synonym: 3-methylbutanol
has_related_synonym: Iso-amylalkohol
has_related_synonym: Isoamyl alcohol
has_related_synonym: Isopentyl alcohol
has_related_synonym: Isopentylalkohol
has_related_synonym: alcool isoamylique
has_related_synonym: i-amyl alcohol
has_related_synonym: isobutylcarbinol
has_related_synonym: isopentan-1-ol
has_related_synonym: isopentanol
has_related_synonym: primary isoamyl alcohol
id: CHEBI:15837
in_subset: 3 STAR

(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid
type: Class
subclass of: cephalosporin
definition: A cephalosporin having an acetoxy group at the 3-position and a 5-carboxy-5-oxopentanamido group at the 7-position.
imported from: chebi.owl
formula: C16H18N2O9S
inchi: InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1
inchikey: UKRMDFPJXIVYCZ-BXUZGUMPSA-N
mass: 414.38700
monoisotopicmass: 414.073
has_alternative_id: CHEBI:12248
has_alternative_id: CHEBI:20773
has_alternative_id: CHEBI:2254
database_cross_reference: Beilstein:5395497
database_cross_reference: KEGG:C04712
has_exact_synonym: (6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
has_related_synonym: (7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid
has_related_synonym: 7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate
id: CHEBI:15838
in_subset: 3 STAR

polypeptide
type: Class
subclass of: peptide
subclass of: CHEBI_33839
definition: A peptide containing ten or more amino acid residues.
imported from: chebi.owl
formula: C4H6N2O3R2(C2H2NOR)n
has_alternative_id: CHEBI:14860
has_alternative_id: CHEBI:8314
database_cross_reference: KEGG:C00403
has_exact_synonym: Polypeptide
has_exact_synonym: polypeptides
has_obo_namespace: chebi_ontology
has_related_synonym: Polypeptid
has_related_synonym: polipeptido
id: CHEBI:15841
in_subset: 3 STAR

arachidonic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_36009
subclass of: CHEBI_36033
definition: A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14.
imported from: chebi.owl
formula: C20H32O2
inchi: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
inchikey: YZXBAPSDXZZRGB-DOFZRALJSA-N
mass: 304.46690
monoisotopicmass: 304.240
smiles: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
has_alternative_id: CHEBI:22608
has_alternative_id: CHEBI:2799
has_alternative_id: CHEBI:40501
database_cross_reference: Beilstein:1913991
database_cross_reference: CAS:506-32-1
database_cross_reference: DrugBank:DB04557
database_cross_reference: Gmelin:58972
database_cross_reference: HMDB:HMDB0001043
database_cross_reference: KEGG:C00219
database_cross_reference: KNApSAcK:C00000388
database_cross_reference: LIPID_MAPS_instance:LMFA01030001
database_cross_reference: MetaCyc:ARACHIDONIC_ACID
database_cross_reference: PDBeChem:ACD
database_cross_reference: PMID:15129302
database_cross_reference: PMID:18931599
database_cross_reference: PMID:18973997
database_cross_reference: PMID:2820055
database_cross_reference: Reaxys:1913991
database_cross_reference: Wikipedia:Arachidonic_acid
has_exact_synonym: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
has_exact_synonym: ARACHIDONIC ACID
has_exact_synonym: Arachidonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid
has_related_synonym: (5Z,8Z,11Z,14Z)-Icosatetraenoic acid
has_related_synonym: AA
has_related_synonym: ARA
has_related_synonym: Arachidonate
has_related_synonym: Arachidonsaeure
has_related_synonym: all-cis-5,8,11,14-eicosatetraenoic acid
has_related_synonym: cis-5,8,11,14-Eicosatetraenoic acid
has_related_synonym: cis-Delta(5,8,11,14)-eicosatetraenoic acid
id: CHEBI:15843
in_subset: 3 STAR

NAD(+)
type: Class
subclass of: NAD
subclass of: NAD(P)(+)
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_44215
definition: The oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another.
imported from: chebi.owl
formula: C21H28N7O14P2
inchikey: BAWFJGJZGIEFAR-NNYOXOHSSA-O
mass: 664.43332
monoisotopicmass: 664.117
has_alternative_id: CHEBI:13394
has_alternative_id: CHEBI:21901
has_alternative_id: CHEBI:7422
database_cross_reference: Beilstein:4120619
database_cross_reference: CAS:53-84-9
database_cross_reference: COMe:MOL000026
database_cross_reference: DrugBank:DB01907
database_cross_reference: ECMDB:ECMDB00902
database_cross_reference: Gmelin:544242
database_cross_reference: HMDB:HMDB0000902
database_cross_reference: KEGG:C00003
database_cross_reference: KEGG:D00002
database_cross_reference: KNApSAcK:C00007256
database_cross_reference: LINCS:LSM-4965
database_cross_reference: PDBeChem:NAJ
database_cross_reference: Reaxys:3584133
database_cross_reference: YMDB:YMDB00110
has_exact_synonym: adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
has_obo_namespace: chebi_ontology
has_related_synonym: DPN
has_related_synonym: Diphosphopyridine nucleotide
has_related_synonym: NAD
has_related_synonym: NAD+
has_related_synonym: Nadide
has_related_synonym: Nicotinamide adenine dinucleotide
has_related_synonym: beta-NAD
id: CHEBI:15846
in_subset: 3 STAR

2-(alpha-D-mannosyl)-D-glyceric acid
type: Class
subclass of: CHEBI_60940
subclass of: Restriction
  on property: has functional parent
  some values from: alpha-D-mannose
definition: A D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position.
imported from: chebi.owl
formula: C9H16O9
inchi: InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1
inchikey: DDXCFDOPXBPUJC-SAYMMRJXSA-N
mass: 268.21794
monoisotopicmass: 268.079
has_alternative_id: CHEBI:11403
has_alternative_id: CHEBI:851
database_cross_reference: KEGG:C11544
has_exact_synonym: (2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid
has_exact_synonym: 2-(alpha-D-mannosyl)-D-glyceric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2(alpha-D-Mannosyl)-D-glycerate
has_related_synonym: 2-O-alpha-Mannosyl-D-glycerate
has_related_synonym: alpha-Mannosylglycerate
id: CHEBI:15847
in_subset: 3 STAR

aquacob(III)alamin
type: Class
subclass of: cob(III)alamins
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hydroxocobalamin
imported from: chebi.owl
formula: C62H90CoN13O15P
inchikey: YOZNUFWCRFCGIH-WZHZPDAFSA-L
mass: 1347.36310
monoisotopicmass: 1346.575
has_alternative_id: CHEBI:13851
has_alternative_id: CHEBI:22589
has_alternative_id: CHEBI:2794
database_cross_reference: CAS:13422-52-1
database_cross_reference: KEGG:C00992
has_exact_synonym: Aquacob(III)alamin
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide
has_exact_synonym: aquacob(III)alamin
has_obo_namespace: chebi_ontology
has_related_synonym: Aquacobalamin
has_related_synonym: aquacobalamin
has_related_synonym: vitamin B-12a
id: CHEBI:15852
in_subset: 3 STAR

quinine
type: Class
subclass of: CHEBI_51323
subclass of: Restriction
  on property: is conjugate base of
  some values from: quinine(1+)
definition: A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy.
imported from: chebi.owl
formula: C20H24N2O2
inchi: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
inchikey: LOUPRKONTZGTKE-WZBLMQSHSA-N
mass: 324.41680
monoisotopicmass: 324.184
has_alternative_id: CHEBI:127176
has_alternative_id: CHEBI:15001
has_alternative_id: CHEBI:26499
has_alternative_id: CHEBI:355947
has_alternative_id: CHEBI:569215
has_alternative_id: CHEBI:602929
has_alternative_id: CHEBI:8723
database_cross_reference: Beilstein:91867
database_cross_reference: CAS:130-95-0
database_cross_reference: DrugBank:DB00468
database_cross_reference: Drug_Central:4523
database_cross_reference: KEGG:C06526
database_cross_reference: KEGG:D08460
database_cross_reference: KNApSAcK:C00002193
database_cross_reference: PMID:10821711
database_cross_reference: PMID:10891117
database_cross_reference: PMID:10937718
database_cross_reference: PMID:11212126
database_cross_reference: PMID:11549443
database_cross_reference: PMID:11728183
database_cross_reference: PMID:11844668
database_cross_reference: PMID:11855978
database_cross_reference: PMID:12127529
database_cross_reference: PMID:12213073
database_cross_reference: PMID:12217353
database_cross_reference: PMID:12477351
database_cross_reference: PMID:12502361
database_cross_reference: PMID:12798326
database_cross_reference: PMID:12873511
database_cross_reference: PMID:14761192
database_cross_reference: PMID:15026051
database_cross_reference: PMID:15027870
database_cross_reference: PMID:15225721
database_cross_reference: PMID:15857133
database_cross_reference: PMID:16524728
database_cross_reference: PMID:16933872
database_cross_reference: PMID:17482816
database_cross_reference: PMID:17506538
database_cross_reference: PMID:17570664
database_cross_reference: PMID:17850126
database_cross_reference: PMID:18348514
database_cross_reference: PMID:18788725
database_cross_reference: PMID:2579237
database_cross_reference: PMID:2657065
database_cross_reference: PMID:7009867
database_cross_reference: PMID:8182707
database_cross_reference: Wikipedia:Quinine
has_exact_synonym: (9R)-6'-methoxy-8alpha-cinchonan-9-ol
has_exact_synonym: Quinine
has_exact_synonym: quinine
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-Quinine
has_related_synonym: (-)-quinine
has_related_synonym: (8S,9R)-quinine
has_related_synonym: (R)-(-)-quinine
has_related_synonym: (R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol
has_related_synonym: 6'-methoxycinchonidine
has_related_synonym: Chinin
has_related_synonym: chinine
has_related_synonym: chininum
has_related_synonym: quinina
id: CHEBI:15854
in_subset: 3 STAR

bromide
type: Class
subclass of: halide anion
subclass of: CHEBI_33434
imported from: chebi.owl
formula: Br
inchi: InChI=1S/BrH/h1H/p-1
inchikey: CPELXLSAUQHCOX-UHFFFAOYSA-M
mass: 79.90400
monoisotopicmass: 78.918
smiles: [Br-]
has_alternative_id: CHEBI:13918
has_alternative_id: CHEBI:3178
has_alternative_id: CHEBI:49515
database_cross_reference: Beilstein:3587179
database_cross_reference: CAS:24959-67-9
database_cross_reference: Gmelin:14908
database_cross_reference: KEGG:C00720
database_cross_reference: KEGG:C01324
database_cross_reference: PDBeChem:BR
has_exact_synonym: Bromide
has_exact_synonym: bromide
has_exact_synonym: bromide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: BROMIDE ION
has_related_synonym: Br(-)
has_related_synonym: Br-
has_related_synonym: bromine anion
id: CHEBI:15858
in_subset: 3 STAR

6-phospho-2-dehydro-D-gluconate(1-)
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 6-phospho-2-dehydro-D-gluconate(3-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: 6-phospho-2-dehydro-D-gluconic acid
imported from: chebi.owl
formula: C6H10O10P
inchi: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1
inchikey: ZKUSPPOKDDRMIU-JJYYJPOSSA-M
mass: 273.11136
monoisotopicmass: 273.001
has_alternative_id: CHEBI:12228
has_exact_synonym: 6-O-phosphono-D-arabino-hex-2-ulosonate
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-phosphono-D-fructosonate
id: CHEBI:15865
in_subset: 3 STAR

2-deoxy-D-glucose
type: Class
subclass of: deoxyglucose
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucose
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4167
definition: A deoxyglucose that is D-glucose in which the hydroxy group at position 2 has been replaced by a hydrogen. It is an antimetabolite of glucose with antiviral activity, which acts by inhibiting the glycosylation of glycoproteins and glycolipids. Used as an antiherpes agent.
imported from: chebi.owl
formula: C6H12O5
mass: 164.15650
has_alternative_id: CHEBI:1078
has_alternative_id: CHEBI:11565
has_alternative_id: CHEBI:11569
has_alternative_id: CHEBI:19553
has_alternative_id: CHEBI:57546
database_cross_reference: CAS:154-17-6
database_cross_reference: KEGG:C00586
database_cross_reference: MetaCyc:2-DEOXY-D-GLUCOSE
database_cross_reference: Wikipedia:2-Deoxy-D-glucose
has_exact_synonym: 2-Deoxy-D-glucose
has_exact_synonym: 2-deoxy-D-arabino-hexose
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Deoxy-D-arabino-hexose
has_related_synonym: 2-Deoxy-D-mannose
has_related_synonym: D-2dGlc
has_related_synonym: D-arabino-2-Deoxyhexose
has_related_synonym: Deoxyglucose
id: CHEBI:15866
in_subset: 3 STAR

betaine aldehyde hydrate
type: Class
subclass of: CHEBI_35267
subclass of: CHEBI_63733
definition: A quaternary ammonium ion that is the hydrate of betaine aldehyde.
imported from: chebi.owl
formula: C5H14NO2
inchi: InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1
inchikey: HEHORKLRCFPRON-UHFFFAOYSA-N
mass: 120.17020
monoisotopicmass: 120.102
smiles: C[N+](C)(C)CC(O)O
has_alternative_id: CHEBI:13897
has_alternative_id: CHEBI:3075
database_cross_reference: KEGG:C07345
database_cross_reference: MetaCyc:BETAINE-ALDEHYDE-HYDRATE
database_cross_reference: Reaxys:1741515
has_exact_synonym: 2,2-dihydroxy-N,N,N-trimethylethanaminium
has_exact_synonym: betaine aldehyde hydrate
has_obo_namespace: chebi_ontology
has_related_synonym: glycine betaine aldehyde hydrate
id: CHEBI:15870
in_subset: 3 STAR

alpha-D-glucosamine 6-phosphate
type: Class
subclass of: CHEBI_47987
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_44678
definition: A 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position.
imported from: chebi.owl
formula: C6H14NO8P
inchi: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
inchikey: XHMJOUIAFHJHBW-UKFBFLRUSA-N
mass: 259.15106
monoisotopicmass: 259.046
has_alternative_id: CHEBI:12317
has_alternative_id: CHEBI:4164
has_alternative_id: CHEBI:42901
database_cross_reference: DrugBank:DB02657
database_cross_reference: HMDB:HMDB0001254
database_cross_reference: KEGG:C00352
database_cross_reference: MetaCyc:CPD-13469
database_cross_reference: PDBeChem:GLP
database_cross_reference: PMID:18842060
database_cross_reference: Reaxys:8137152
has_exact_synonym: 2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose
has_related_synonym: GLUCOSAMINE 6-PHOSPHATE
has_related_synonym: alpha-D-glucosamine 6-(dihydrogen phosphate)
id: CHEBI:15873
in_subset: 3 STAR

phenol
type: Class
subclass of: CHEBI_33853
definition: An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols.
imported from: chebi.owl
formula: C6H6O
inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchikey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
mass: 94.11120
monoisotopicmass: 94.042
smiles: Oc1ccccc1
has_alternative_id: CHEBI:14777
has_alternative_id: CHEBI:25966
has_alternative_id: CHEBI:43543
has_alternative_id: CHEBI:8071
database_cross_reference: Beilstein:969616
database_cross_reference: CAS:108-95-2
database_cross_reference: DrugBank:DB03255
database_cross_reference: Drug_Central:4266
database_cross_reference: Gmelin:2794
database_cross_reference: HMDB:HMDB0000228
database_cross_reference: KEGG:C00146
database_cross_reference: KEGG:C15584
database_cross_reference: KEGG:D00033
database_cross_reference: KEGG:D06536
database_cross_reference: KNApSAcK:C00002664
database_cross_reference: PDBeChem:IPH
database_cross_reference: PMID:12058733
database_cross_reference: PMID:16953321
database_cross_reference: PMID:17852157
database_cross_reference: PMID:19029204
database_cross_reference: PMID:20886261
database_cross_reference: PMID:21492257
database_cross_reference: PMID:21689881
database_cross_reference: PMID:21809019
database_cross_reference: PMID:21822930
database_cross_reference: Reaxys:969616
database_cross_reference: UM-BBD_compID:c0128
database_cross_reference: Wikipedia:Phenol
has_exact_synonym: PHENOL
has_exact_synonym: Phenol
has_exact_synonym: phenol
has_obo_namespace: chebi_ontology
has_related_synonym: Benzenol
has_related_synonym: Carbolsaeure
has_related_synonym: Hydroxybenzene
has_related_synonym: Karbolsaeure
has_related_synonym: Oxybenzene
has_related_synonym: PhOH
has_related_synonym: Phenic acid
has_related_synonym: Phenylic acid
has_related_synonym: Phenylic alcohol
has_related_synonym: acide carbolique
has_related_synonym: acide phenique
has_related_synonym: carbolic acid
id: CHEBI:15882
in_subset: 3 STAR

5-aminopentanoic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_59650
subclass of: CHEBI_83820
subclass of: Restriction
  on property: has functional parent
  some values from: valeric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_86394
definition: A delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
inchikey: JJMDCOVWQOJGCB-UHFFFAOYSA-N
mass: 117.14638
monoisotopicmass: 117.079
smiles: NCCCCC(O)=O
has_alternative_id: CHEBI:12111
has_alternative_id: CHEBI:2037
has_alternative_id: CHEBI:20549
has_alternative_id: CHEBI:41853
database_cross_reference: Beilstein:906833
database_cross_reference: CAS:660-88-8
database_cross_reference: Gmelin:405633
database_cross_reference: HMDB:HMDB0003355
database_cross_reference: KEGG:C00431
database_cross_reference: LIPID_MAPS_instance:LMFA01100040
database_cross_reference: MetaCyc:5-AMINOPENTANOATE
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11991139
database_cross_reference: PMID:1268741
database_cross_reference: PMID:1316620
database_cross_reference: PMID:15150230
database_cross_reference: PMID:2823166
database_cross_reference: PMID:3004997
database_cross_reference: PMID:4031870
database_cross_reference: PMID:4301045
database_cross_reference: PMID:494814
database_cross_reference: PMID:6031429
database_cross_reference: PMID:6408913
database_cross_reference: PMID:6436440
database_cross_reference: Reaxys:906833
has_exact_synonym: 5-Aminopentanoic acid
has_exact_synonym: 5-aminopentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Aminopentanoate
has_related_synonym: 5-Aminovaleric acid
has_related_synonym: 5-amino-n-valeric acid
has_related_synonym: DANVA
has_related_synonym: delta-Amino-n-valeric acid
has_related_synonym: delta-aminovaleric acid
id: CHEBI:15887
in_subset: 3 STAR

sterol
type: Class
subclass of: CHEBI_36834
definition: Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain).
imported from: chebi.owl
formula: C19H31OR
mass: 275.450
monoisotopicmass: 275.237
has_alternative_id: CHEBI:13688
has_alternative_id: CHEBI:15114
has_alternative_id: CHEBI:26771
has_alternative_id: CHEBI:9266
database_cross_reference: KEGG:C00370
database_cross_reference: LIPID_MAPS_class:LMST01
database_cross_reference: MetaCyc:Sterols
database_cross_reference: Wikipedia:Sterol
has_exact_synonym: Sterol
has_exact_synonym: sterols
has_obo_namespace: chebi_ontology
has_related_synonym: 3-hydroxysteroids
has_related_synonym: a sterol
id: CHEBI:15889
in_subset: 3 STAR

taurine
type: Class
subclass of: CHEBI_37793
definition: An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension.
imported from: chebi.owl
formula: C2H7NO3S
inchi: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
inchikey: XOAAWQZATWQOTB-UHFFFAOYSA-N
mass: 125.148
monoisotopicmass: 125.015
smiles: C(CS(O)(=O)=O)N
has_alternative_id: CHEBI:15195
has_alternative_id: CHEBI:26852
has_alternative_id: CHEBI:45877
has_alternative_id: CHEBI:9406
database_cross_reference: Beilstein:1751215
database_cross_reference: CAS:107-35-7
database_cross_reference: DrugBank:DB01956
database_cross_reference: Drug_Central:4486
database_cross_reference: Gmelin:82121
database_cross_reference: HMDB:HMDB0000251
database_cross_reference: KEGG:C00245
database_cross_reference: KEGG:D00047
database_cross_reference: KNApSAcK:C00048188
database_cross_reference: MetaCyc:TAURINE
database_cross_reference: PDBeChem:TAU
database_cross_reference: PMID:10098958
database_cross_reference: PMID:10325611
database_cross_reference: PMID:10349454
database_cross_reference: PMID:10827156
database_cross_reference: PMID:11162030
database_cross_reference: PMID:11842876
database_cross_reference: PMID:11918831
database_cross_reference: PMID:11931837
database_cross_reference: PMID:12297216
database_cross_reference: PMID:12499349
database_cross_reference: PMID:12834252
database_cross_reference: PMID:14992292
database_cross_reference: PMID:15503229
database_cross_reference: PMID:15780050
database_cross_reference: PMID:15911239
database_cross_reference: PMID:16169526
database_cross_reference: PMID:16444816
database_cross_reference: PMID:16923232
database_cross_reference: PMID:17053427
database_cross_reference: PMID:17081118
database_cross_reference: PMID:17875433
database_cross_reference: PMID:17997039
database_cross_reference: PMID:18060526
database_cross_reference: PMID:18171928
database_cross_reference: PMID:19074966
database_cross_reference: PMID:19212411
database_cross_reference: PMID:19309105
database_cross_reference: PMID:19940987
database_cross_reference: PMID:2122710
database_cross_reference: PMID:21761941
database_cross_reference: PMID:22770225
database_cross_reference: PMID:2370482
database_cross_reference: PMID:24027187
database_cross_reference: PMID:2494044
database_cross_reference: PMID:27291853
database_cross_reference: PMID:27334436
database_cross_reference: PMID:27345710
database_cross_reference: PMID:27380030
database_cross_reference: PMID:27412799
database_cross_reference: PMID:27471162
database_cross_reference: PMID:27535560
database_cross_reference: PMID:3106924
database_cross_reference: PMID:3393260
database_cross_reference: PMID:6198473
database_cross_reference: PMID:7588651
database_cross_reference: PMID:8692051
database_cross_reference: PMID:8818047
database_cross_reference: PMID:9635063
database_cross_reference: Reaxys:1751215
database_cross_reference: Wikipedia:Taurine
has_exact_synonym: 2-aminoethanesulfonic acid
has_exact_synonym: Taurine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Aminoethanesulfonic acid
has_related_synonym: 2-aminoethyl sulfonate

D-galactono-1,4-lactone
type: Class
subclass of: galactonolactone
definition: A galactonolactone derived from D-galactonic acid.
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1
inchikey: SXZYCXMUPBBULW-AIHAYLRMSA-N
mass: 178.14000
monoisotopicmass: 178.048
smiles: OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:12932
has_alternative_id: CHEBI:20949
has_alternative_id: CHEBI:4133
database_cross_reference: CAS:2782-07-2
database_cross_reference: ECMDB:ECMDB21440
database_cross_reference: HMDB:HMDB0002541
database_cross_reference: KEGG:C03383
database_cross_reference: PMID:1797843
database_cross_reference: PMID:20094898
database_cross_reference: Reaxys:83008
has_exact_synonym: D-Galactono-1,4-lactone
has_exact_synonym: D-galactono-1,4-lactone
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-D-Galactonolactone
has_related_synonym: D-Galactonic acid, gamma-lactone
has_related_synonym: D-galactonic acid gamma-lactone
has_related_synonym: D-galactonic acid, gamma-lactone
has_related_synonym: gamma-D-Galactonolactone
id: CHEBI:15895
in_subset: 3 STAR

beta-D-glucose
type: Class
subclass of: CHEBI 4167
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37631
definition: D-Glucopyranose with beta configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-VFUOTHLCSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10397
has_alternative_id: CHEBI:12373
has_alternative_id: CHEBI:22795
has_alternative_id: CHEBI:41140
database_cross_reference: Beilstein:1281607
database_cross_reference: CAS:492-61-5
database_cross_reference: DrugBank:DB02379
database_cross_reference: Drug_Central:845
database_cross_reference: Gmelin:648637
database_cross_reference: KEGG:C00221
database_cross_reference: PDBeChem:BGC
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1281607
has_exact_synonym: BETA-D-GLUCOSE
has_exact_synonym: beta-D-Glucose
has_exact_synonym: beta-D-glucopyranose
has_exact_synonym: beta-D-glucose
has_obo_namespace: chebi_ontology
id: CHEBI:15903
in_subset: 3 STAR

long-chain fatty acid
type: Class
subclass of: CHEBI_35366
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_57560
definition: A fatty acid with a chain length ranging from C13 to C22.
imported from: chebi.owl
formula: CHO2R
monoisotopicmass: 44.998
smiles: OC([*])=O
has_alternative_id: CHEBI:13655
has_alternative_id: CHEBI:14529
has_alternative_id: CHEBI:25075
has_alternative_id: CHEBI:6528
database_cross_reference: KEGG:C00638
has_exact_synonym: Long-chain fatty acid
has_obo_namespace: chebi_ontology
has_related_synonym: Higher fatty acid
has_related_synonym: LCFA
has_related_synonym: LCFAs
has_related_synonym: long-chain fatty acids
id: CHEBI:15904
in_subset: 3 STAR

demethylmacrocin
type: Class
subclass of: aldehyde
subclass of: leucomycin
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63353
subclass of: CHEBI_63367
definition: A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups..
imported from: chebi.owl
formula: C44H73NO17
inchi: InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1
inchikey: ALZAOGATQMXJKX-UQRCBBHQSA-N
mass: 888.04690
monoisotopicmass: 887.488
has_alternative_id: CHEBI:14109
has_alternative_id: CHEBI:23609
has_alternative_id: CHEBI:4398
database_cross_reference: KEGG:C02400
database_cross_reference: KNApSAcK:C00018437
database_cross_reference: MetaCyc:DEMETHYLMACROCIN
has_exact_synonym: Demethylmacrocin
has_obo_namespace: chebi_ontology
has_related_synonym: 2'''-O-Demethyllactenocin
has_related_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-beta-D-allopyranoside
id: CHEBI:15906
in_subset: 3 STAR

L-threonic acid
type: Class
subclass of: threonic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_49059
definition: The L-enantiomer of threonic acid.
imported from: chebi.owl
formula: C4H8O5
inchi: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
inchikey: JPIJQSOTBSSVTP-STHAYSLISA-N
mass: 136.10332
monoisotopicmass: 136.037
smiles: OC[C@H](O)[C@@H](O)C(O)=O
has_alternative_id: CHEBI:13174
has_alternative_id: CHEBI:21402
has_alternative_id: CHEBI:9573
database_cross_reference: Beilstein:1722841
database_cross_reference: CAS:7306-96-9
database_cross_reference: KEGG:C01620
database_cross_reference: KNApSAcK:C00034314
database_cross_reference: PMID:12961869
database_cross_reference: PMID:16662405
database_cross_reference: PMID:17098753
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1722841
database_cross_reference: Wikipedia:Threonic_acid
has_exact_synonym: (2R,3S)-2,3,4-trihydroxybutanoic acid
has_exact_synonym: L-threonic acid
has_obo_namespace: chebi_ontology
id: CHEBI:15908
in_subset: 3 STAR

2-dehydro-3-deoxy-6-phospho-D-gluconic acid
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: 2-dehydro-D-gluconic acid
definition: The 5-phospho derivative of 2-dehydro-D-gluconic acid.
imported from: chebi.owl
formula: C6H11O9P
inchi: InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
inchikey: OVPRPPOVAXRCED-WVZVXSGGSA-N
mass: 258.11990
monoisotopicmass: 258.014
has_alternative_id: CHEBI:1051
has_alternative_id: CHEBI:11543
has_alternative_id: CHEBI:11551
has_alternative_id: CHEBI:12227
has_alternative_id: CHEBI:19522
database_cross_reference: CAS:27244-54-8
database_cross_reference: KEGG:C04442
database_cross_reference: KNApSAcK:C00019434
has_exact_synonym: 3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dehydro-3-deoxy-6-phospho-D-gluconate
has_related_synonym: 2-Dehydro-3-deoxy-D-gluconate 6-phosphate
has_related_synonym: 2-Keto-3-deoxy-6-phosphogluconate
has_related_synonym: 2-dehydro-3-deoxy-6-phospho-D-gluconate
has_related_synonym: 2-dehydro-3-deoxy-D-gluconate 6-phosphate
has_related_synonym: 2-keto-3-deoxy-6-phosphogluconate
has_related_synonym: 3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate
has_related_synonym: 6-Phospho-2-dehydro-3-deoxy-D-gluconate
has_related_synonym: 6-phospho-2-dehydro-3-deoxy-D-gluconate
has_related_synonym: Kdpg intermediate
id: CHEBI:15925
in_subset: 3 STAR

aldehydo-D-xylose
type: Class
subclass of: CHEBI_65327
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
inchikey: PYMYPHUHKUWMLA-VPENINKCSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: OC[C@@H](O)[C@H](O)[C@@H](O)C=O
has_alternative_id: CHEBI:13033
has_alternative_id: CHEBI:21118
has_alternative_id: CHEBI:4265
has_alternative_id: CHEBI:57574
database_cross_reference: Beilstein:1562108
database_cross_reference: CAS:58-86-6
database_cross_reference: Gmelin:486611
database_cross_reference: KEGG:C00181
has_exact_synonym: D-xylo-pentose
has_exact_synonym: D-xylose
has_exact_synonym: aldehydo-D-xylose
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-Xylose
has_related_synonym: (D)-Xylose
has_related_synonym: D-Xyl
has_related_synonym: D-Xylose
has_related_synonym: Wood sugar
id: CHEBI:15936
in_subset: 3 STAR

nicotinic acid
type: Class
subclass of: pyridine alkaloid
subclass of: pyridinemonocarboxylic acid
definition: A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group.
imported from: chebi.owl
formula: C6H5NO2
inchi: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
inchikey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
mass: 123.10944
monoisotopicmass: 123.032
smiles: OC(=O)c1cccnc1
has_alternative_id: CHEBI:25538
has_alternative_id: CHEBI:44319
has_alternative_id: CHEBI:7559
database_cross_reference: Beilstein:109591
database_cross_reference: CAS:59-67-6
database_cross_reference: DrugBank:DB00627
database_cross_reference: Drug_Central:2835
database_cross_reference: Gmelin:3340
database_cross_reference: HMDB:HMDB0001488
database_cross_reference: KEGG:C00253
database_cross_reference: KEGG:D00049
database_cross_reference: KNApSAcK:C00000208
database_cross_reference: LINCS:LSM-4676
database_cross_reference: MetaCyc:NIACINE
database_cross_reference: PDBeChem:NIO
database_cross_reference: PMID:12563315
database_cross_reference: PMID:12789870
database_cross_reference: PMID:15037193
database_cross_reference: PMID:15183629
database_cross_reference: PMID:15205990
database_cross_reference: PMID:15311728
database_cross_reference: PMID:15627518
database_cross_reference: PMID:16018787
database_cross_reference: PMID:16172771
database_cross_reference: PMID:16400392
database_cross_reference: PMID:16449845
database_cross_reference: PMID:16767301
database_cross_reference: PMID:16877271
database_cross_reference: PMID:16945375
database_cross_reference: PMID:18037924
database_cross_reference: PMID:18993152
database_cross_reference: PMID:18996527
database_cross_reference: PMID:19369827
database_cross_reference: PMID:19592242
database_cross_reference: PMID:19678716
database_cross_reference: PMID:19779335
database_cross_reference: PMID:20979384
database_cross_reference: PMID:21632263
database_cross_reference: PMID:22116693
database_cross_reference: PMID:22155410
database_cross_reference: PMID:22229411
database_cross_reference: PMID:22366213
database_cross_reference: PMID:22458880
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24568240
database_cross_reference: PMID:24675661
database_cross_reference: PMID:24848081
database_cross_reference: PMID:24975217
database_cross_reference: PMID:25040591
database_cross_reference: PMID:25241762
database_cross_reference: PMID:25429652
database_cross_reference: PMID:4259917
database_cross_reference: Reaxys:109591
database_cross_reference: Wikipedia:Niacin
has_exact_synonym: NICOTINIC ACID
has_exact_synonym: Nicotinic acid
has_exact_synonym: nicotinic acid
has_exact_synonym: pyridine-3-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Pyridinecarboxylic acid
has_related_synonym: 3-Pyridylcarboxylic acid
has_related_synonym: 3-carboxypyridine
has_related_synonym: Niacin
has_related_synonym: Nikotinsaeure
has_related_synonym: P.P. factor
has_related_synonym: PP factor
has_related_synonym: acide nicotinique
has_related_synonym: acido nicotinico
has_related_synonym: acidum nicotinicum

poly(glycerol phosphate) macromolecule
type: Class
subclass of: glycerol phosphate
subclass of: CHEBI_33839
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A homopolymer macromolecule consisting of repeating glycerol-1-phosphate units.
imported from: chebi.owl
formula: (C6H14O11P2)n
has_alternative_id: CHEBI:11109
has_alternative_id: CHEBI:14848
has_alternative_id: CHEBI:26170
has_alternative_id: CHEBI:284
database_cross_reference: CAS:52007-79-1
database_cross_reference: KEGG:C02768
database_cross_reference: PMID:21388439
database_cross_reference: PMID:24533796
has_exact_synonym: alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly[oxy(2-hydroxypropane-1,3-diyl)oxy(hydroxyphosphoryl)]
has_obo_namespace: chebi_ontology
has_related_synonym: (Glycerophosphate)n
has_related_synonym: (Glycerophosphate)n+1
has_related_synonym: Poly(glycerol phosphate)
has_related_synonym: Poly(grop)
has_related_synonym: Polyglycerolphosphate
has_related_synonym: poly(glycerol phosphate)
has_related_synonym: poly(glycerol phosphate)s
id: CHEBI:15943
in_subset: 3 STAR

D-galactono-1,5-lactone
type: Class
subclass of: galactonolactone
subclass of: CHEBI_74105
definition: A galactonolactone that is the D-enantiomer of galactono-1,5-lactone.
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1
inchikey: PHOQVHQSTUBQQK-MGCNEYSASA-N
mass: 178.14000
monoisotopicmass: 178.048
smiles: OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O
has_alternative_id: CHEBI:12933
has_alternative_id: CHEBI:20950
has_alternative_id: CHEBI:39544
has_alternative_id: CHEBI:4134
database_cross_reference: CAS:15892-28-1
database_cross_reference: DrugBank:DB01885
database_cross_reference: KEGG:C02669
database_cross_reference: KEGG:C15483
database_cross_reference: PDBeChem:149
database_cross_reference: PMID:5152120
has_exact_synonym: D-Galactono-1,5-lactone
has_exact_synonym: D-galactono-1,5-lactone
has_obo_namespace: chebi_ontology
has_related_synonym: D-Galactono-8-lactone
has_related_synonym: D-Galactonolactone
has_related_synonym: D-galactonic acid delta-lactone
id: CHEBI:15945
in_subset: 3 STAR

keto-D-fructose 6-phosphate
type: Class
subclass of: CHEBI_78697
subclass of: Restriction
  on property: has functional parent
  some values from: D-fructose
definition: The open chain form of D-fructose 6-phosphate.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
inchikey: GSXOAOHZAIYLCY-HSUXUTPPSA-N
mass: 260.13580
monoisotopicmass: 260.030
has_alternative_id: CHEBI:12926
has_alternative_id: CHEBI:20935
has_alternative_id: CHEBI:4124
has_alternative_id: CHEBI:42406
database_cross_reference: CAS:643-13-0
database_cross_reference: DrugBank:DB04493
database_cross_reference: HMDB:HMDB0000124
database_cross_reference: KEGG:C00085
database_cross_reference: MetaCyc:CPD-15709
database_cross_reference: PDBeChem:F6R
database_cross_reference: PMID:22833313
database_cross_reference: PMID:24380627
database_cross_reference: Reaxys:1728993
has_exact_synonym: D-fructose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: D-Fructose 6-phosphate
has_related_synonym: D-Fructose 6-phosphoric acid
has_related_synonym: Fructose-6-phosphate
has_related_synonym: Neuberg ester
id: CHEBI:15946
in_subset: 3 STAR

lycopene
type: Class
subclass of: carotenoid psi-end group
subclass of: CHEBI_35162
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An acyclic carotene commonly obtained from tomatoes and other red fruits.
imported from: chebi.owl
formula: C40H56
inchikey: OAIJSZIZWZSQBC-GYZMGTAESA-N
mass: 536.87264
monoisotopicmass: 536.438
has_alternative_id: CHEBI:14541
has_alternative_id: CHEBI:26367
has_alternative_id: CHEBI:43789
has_alternative_id: CHEBI:6596
database_cross_reference: Beilstein:1730097
database_cross_reference: CAS:502-65-8
database_cross_reference: COMe:MOL000048
database_cross_reference: Drug_Central:4617
database_cross_reference: HMDB:HMDB0003000
database_cross_reference: KEGG:C05432
database_cross_reference: KNApSAcK:C00000911
database_cross_reference: LIPID_MAPS_instance:LMPR01070257
database_cross_reference: MetaCyc:CPD1F-114
database_cross_reference: PDBeChem:LYC
database_cross_reference: PMID:11117277
database_cross_reference: PMID:15341191
database_cross_reference: PMID:24397737
database_cross_reference: Reaxys:1730097
database_cross_reference: Wikipedia:Lycopene
has_exact_synonym: LYCOPENE
has_exact_synonym: Lycopene
has_exact_synonym: lycopene
has_exact_synonym: psi,psi-carotene
has_obo_namespace: chebi_ontology
has_related_synonym: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
has_related_synonym: all-trans-lycopene
id: CHEBI:15948
in_subset: 3 STAR

biotin
type: Class
subclass of: CHEBI_51570
definition: An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins.
imported from: chebi.owl
formula: C10H16N2O3S
inchi: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
inchikey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
mass: 244.31172
monoisotopicmass: 244.088
has_alternative_id: CHEBI:13905
has_alternative_id: CHEBI:22882
has_alternative_id: CHEBI:22884
has_alternative_id: CHEBI:3108
has_alternative_id: CHEBI:41236
database_cross_reference: Beilstein:86838
database_cross_reference: CAS:58-85-5
database_cross_reference: COMe:MOL000144
database_cross_reference: DrugBank:DB00121
database_cross_reference: Drug_Central:373
database_cross_reference: Gmelin:1918703
database_cross_reference: HMDB:HMDB0000030
database_cross_reference: KEGG:C00120
database_cross_reference: KEGG:D00029
database_cross_reference: KNApSAcK:C00000756
database_cross_reference: LINCS:LSM-3994
database_cross_reference: MetaCyc:BIOTIN
database_cross_reference: PDBeChem:BTN
database_cross_reference: PMID:11435506
database_cross_reference: PMID:11800048
database_cross_reference: PMID:12055344
database_cross_reference: PMID:12803839
database_cross_reference: PMID:15012185
database_cross_reference: PMID:15202718
database_cross_reference: PMID:15272000
database_cross_reference: PMID:15899401
database_cross_reference: PMID:16419467
database_cross_reference: PMID:16676358
database_cross_reference: PMID:16677798
database_cross_reference: PMID:16769720
database_cross_reference: PMID:17297119
database_cross_reference: PMID:18452485
database_cross_reference: PMID:18509457
database_cross_reference: PMID:19319844
database_cross_reference: PMID:19727438
database_cross_reference: PMID:19928962
database_cross_reference: PMID:20967359
database_cross_reference: PMID:20974274
database_cross_reference: PMID:21248194
database_cross_reference: PMID:21356565
database_cross_reference: PMID:21373679
database_cross_reference: PMID:21596550
database_cross_reference: PMID:21871906
database_cross_reference: PMID:25515858
database_cross_reference: Reaxys:86838
database_cross_reference: Wikipedia:Biotin
has_exact_synonym: 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
has_exact_synonym: BIOTIN
has_exact_synonym: Biotin
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid
has_related_synonym: (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid
has_related_synonym: 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid
has_related_synonym: Coenzyme R
has_related_synonym: D-(+)-biotin
has_related_synonym: D-Biotin
has_related_synonym: Vitamin H
has_related_synonym: biotina
has_related_synonym: biotine
has_related_synonym: biotinum
has_related_synonym: cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid
has_related_synonym: cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid
has_related_synonym: cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid
has_related_synonym: vitamin B7
id: CHEBI:15956
in_subset: 3 STAR

D-ribitol
type: Class
subclass of: CHEBI_48505
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A ribitol compound having meso-configuration. It occurs naturally in the plant Adonis vernalis.
imported from: chebi.owl
formula: C5H12O5
inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
inchikey: HEBKCHPVOIAQTA-ZXFHETKHSA-N
mass: 152.14578
monoisotopicmass: 152.068
smiles: OC[C@H](O)[C@H](O)[C@H](O)CO
has_alternative_id: CHEBI:15043
has_alternative_id: CHEBI:21074
has_alternative_id: CHEBI:26552
has_alternative_id: CHEBI:27854
has_alternative_id: CHEBI:4230
has_alternative_id: CHEBI:57591
has_alternative_id: CHEBI:8841
database_cross_reference: Beilstein:1720524
database_cross_reference: CAS:488-81-3
database_cross_reference: Gmelin:82894
database_cross_reference: HMDB:HMDB0000508
database_cross_reference: KEGG:C00474
database_cross_reference: KNApSAcK:C00001171
database_cross_reference: MetaCyc:RIBITOL
database_cross_reference: PMID:15234337
database_cross_reference: PMID:16664320
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17979222
database_cross_reference: PMID:23564164
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: Reaxys:1720524
database_cross_reference: Wikipedia:Ribitol
has_exact_synonym: D-Ribitol
has_exact_synonym: D-ribitol
has_exact_synonym: meso-ribitol
has_obo_namespace: chebi_ontology
has_related_synonym: Adonitol
has_related_synonym: D-Adonitol
has_related_synonym: L-ribitol
has_related_synonym: Ribitol
id: CHEBI:15963
in_subset: 3 STAR

D-glutamic acid
type: Class
subclass of: D-alpha-amino acid
subclass of: glutamic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: D-glutamate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-glutamic acid
definition: An optically active form of glutamic acid having D-configuration.
imported from: chebi.owl
formula: C5H9NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
inchikey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
mass: 147.12930
monoisotopicmass: 147.053
smiles: N[C@H](CCC(O)=O)C(O)=O
has_alternative_id: CHEBI:21023
has_alternative_id: CHEBI:4183
database_cross_reference: Beilstein:1723800
database_cross_reference: CAS:6893-26-1
database_cross_reference: DrugBank:DB02517
database_cross_reference: Gmelin:201189
database_cross_reference: HMDB:HMDB0003339
database_cross_reference: KEGG:C00217
database_cross_reference: KNApSAcK:C00019577
database_cross_reference: MetaCyc:D-GLT
database_cross_reference: PDBeChem:DGL
database_cross_reference: Reaxys:1723800
has_exact_synonym: (2R)-2-aminopentanedioic acid
has_exact_synonym: D-Glutamic acid
has_exact_synonym: D-glutamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-aminopentanedioic acid
has_related_synonym: D-2-Aminoglutaric acid
has_related_synonym: D-Glutaminic acid
has_related_synonym: D-Glutaminsaeure
has_related_synonym: DGL
has_related_synonym: glutamic acid D-form
id: CHEBI:15966
in_subset: 3 STAR

L-histidine
type: Class
subclass of: L-alpha-amino acid
subclass of: histidine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-histidine
definition: The L-enantiomer of the amino acid histidine.
imported from: chebi.owl
formula: C6H9N3O2
inchi: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
inchikey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
mass: 155.15468
monoisotopicmass: 155.069
smiles: N[C@@H](Cc1c[nH]cn1)C(O)=O
has_alternative_id: CHEBI:13117
has_alternative_id: CHEBI:21324
has_alternative_id: CHEBI:43048
has_alternative_id: CHEBI:43114
has_alternative_id: CHEBI:43190
has_alternative_id: CHEBI:43239
has_alternative_id: CHEBI:6240
database_cross_reference: Beilstein:84088
database_cross_reference: CAS:71-00-1
database_cross_reference: DrugBank:DB00117
database_cross_reference: ECMDB:ECMDB00177
database_cross_reference: Gmelin:83042
database_cross_reference: HMDB:HMDB0000177
database_cross_reference: KEGG:C00135
database_cross_reference: KEGG:D00032
database_cross_reference: KNApSAcK:C00001363
database_cross_reference: MetaCyc:HIS
database_cross_reference: PDBeChem:HIS
database_cross_reference: PMID:15206581
database_cross_reference: PMID:21608102
database_cross_reference: PMID:21719207
database_cross_reference: PMID:22324399
database_cross_reference: PMID:22415677
database_cross_reference: PMID:22517640
database_cross_reference: Reaxys:84088
database_cross_reference: Wikipedia:L-histidine
database_cross_reference: YMDB:YMDB00369
has_exact_synonym: (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
has_exact_synonym: L-Histidine
has_exact_synonym: L-histidine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-4-(2-Amino-2-carboxyethyl)imidazole
has_related_synonym: (S)-alpha-Amino-1H-imidazole-4-propionic acid
has_related_synonym: (S)-alpha-amino-1H-Imidazole-4-propanoic acid
has_related_synonym: H
has_related_synonym: HISTIDINE
has_related_synonym: His
has_related_synonym: L-(-)-histidine
has_related_synonym: L-Histidin
id: CHEBI:15971
in_subset: 3 STAR

sn-glycerol 3-phosphate
type: Class
subclass of: glycerol 1-phosphate
subclass of: sn-glycerol 3-phosphates
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
subclass of: Restriction
  on property: is enantiomer of
  some values from: sn-glycerol 1-phosphate
definition: An sn-glycerol 3-phosphate having unsubstituted hydroxy groups.
imported from: chebi.owl
formula: C3H9O6P
inchi: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
inchikey: AWUCVROLDVIAJX-GSVOUGTGSA-N
mass: 172.07372
monoisotopicmass: 172.014
smiles: OC[C@@H](O)COP(O)(O)=O
has_alternative_id: CHEBI:10648
has_alternative_id: CHEBI:12843
has_alternative_id: CHEBI:12848
has_alternative_id: CHEBI:26705
has_alternative_id: CHEBI:42793
database_cross_reference: Beilstein:1723975
database_cross_reference: CAS:17989-41-2
database_cross_reference: KEGG:C00093
database_cross_reference: KNApSAcK:C00007288
database_cross_reference: MetaCyc:GLYCEROL-3P
database_cross_reference: PDBeChem:G3P
database_cross_reference: PDBeChem:GP9
database_cross_reference: PMID:16745347
database_cross_reference: PMID:1694860
database_cross_reference: PMID:19049970
database_cross_reference: Reaxys:1723975
has_exact_synonym: (2R)-2,3-dihydroxypropyl dihydrogen phosphate
has_exact_synonym: sn-Glycerol 3-phosphate
has_exact_synonym: sn-glycerol 3-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-glycerol 1-phosphate
has_related_synonym: D-(glycerol 1-phosphate)
has_related_synonym: D-Glycerol 1-phosphate
has_related_synonym: Glycerol-3-phosphate
has_related_synonym: Glycerophosphoric acid
has_related_synonym: L-(glycerol 3-phosphate)
has_related_synonym: Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)
has_related_synonym: SN-GLYCEROL-3-PHOSPHATE
has_related_synonym: phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester
has_related_synonym: sn-Gro-1-P
id: CHEBI:15978
in_subset: 3 STAR

cob(I)alamin
type: Class
subclass of: cobalamin
definition: A cobalamin in which the central cobalt atom has an oxidation state of +1.
imported from: chebi.owl
formula: C62H89CoN13O14P
inchikey: OMAOKVYASDIYQG-DSRCUDDDSA-M
mass: 1330.35570
monoisotopicmass: 1329.572
has_alternative_id: CHEBI:14004
has_alternative_id: CHEBI:23328
has_alternative_id: CHEBI:3784
database_cross_reference: CAS:18534-66-2
database_cross_reference: COMe:MOL000034
database_cross_reference: Gmelin:887721
database_cross_reference: KEGG:C00853
has_exact_synonym: Cob(I)alamin
has_exact_synonym: cob(I)alamin
has_obo_namespace: chebi_ontology
has_related_synonym: Vitamin B12s
has_related_synonym: vitamin B-12s
id: CHEBI:15982
in_subset: 3 STAR

polynucleotide
type: Class
subclass of: CHEBI_33695
subclass of: CHEBI_61120
definition: A nucleobase-containing molecular entity with a polymeric structure comprised of a linear sequence of 13 or more nucleotide residues.
imported from: chebi.owl
formula: (C5H8O6PR)n.C10H17O10PR2
formula: C10H17O10PR2(C5H8O6PR)n
mass: 0.0
monoisotopicmass: 0.0
has_alternative_id: CHEBI:13672
has_alternative_id: CHEBI:14859
has_alternative_id: CHEBI:8312
database_cross_reference: KEGG:C00419
has_exact_synonym: Polynucleotide
has_obo_namespace: chebi_ontology
has_related_synonym: polynucleotides
id: CHEBI:15986
in_subset: 3 STAR

trithionate(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O6S3
inchi: InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
inchikey: KRURGYOKPVLRHQ-UHFFFAOYSA-L
mass: 192.19440
monoisotopicmass: 191.886
smiles: [O-]S(=O)(=O)SS([O-])(=O)=O
has_alternative_id: CHEBI:11095
has_alternative_id: CHEBI:15267
has_alternative_id: CHEBI:27152
has_alternative_id: CHEBI:9749
database_cross_reference: CAS:15579-17-6
database_cross_reference: Gmelin:142337
database_cross_reference: KEGG:C01861
has_exact_synonym: 2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)
has_exact_synonym: trithionate
has_obo_namespace: chebi_ontology
has_related_synonym: (O3S.S.SO3)2-
has_related_synonym: Trithionat
has_related_synonym: Trithionate
has_related_synonym: [O3SSSO3](2-)
has_related_synonym: [S3O6](2-)
has_related_synonym: trithionate
id: CHEBI:15987
in_subset: 3 STAR

N-acyl-D-glucosamine 6-phosphate
type: Class
subclass of: N-acyl-D-glucosamine phosphate
definition: An N-acyl-D-glucosamine phosphate having the phosphate group placed at the 6-position.
imported from: chebi.owl
formula: C7H13NO9PR
mass: 286.15320
monoisotopicmass: 286.033
has_alternative_id: CHEBI:12477
has_alternative_id: CHEBI:21636
has_alternative_id: CHEBI:7227
database_cross_reference: KEGG:C04136
has_exact_synonym: N-Acyl-D-glucosamine 6-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-D-glucosamine 6-phosphates
id: CHEBI:15993
in_subset: 3 STAR

ethanolamine
type: Class
subclass of: primary alcohol
subclass of: ethanolamines
subclass of: CHEBI_32877
definition: A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol.
imported from: chebi.owl
formula: C2H7NO
inchi: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
inchikey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
mass: 61.08312
monoisotopicmass: 61.053
smiles: NCCO
has_alternative_id: CHEBI:14223
has_alternative_id: CHEBI:23979
has_alternative_id: CHEBI:272066
has_alternative_id: CHEBI:42323
has_alternative_id: CHEBI:4880
database_cross_reference: Beilstein:505944
database_cross_reference: CAS:141-43-5
database_cross_reference: DrugBank:DB03994
database_cross_reference: Gmelin:1650
database_cross_reference: HMDB:HMDB0000149
database_cross_reference: KEGG:C00189
database_cross_reference: KEGG:D05074
database_cross_reference: KNApSAcK:C00007279
database_cross_reference: PDBeChem:ETA
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12834252
database_cross_reference: PMID:15149650
database_cross_reference: PMID:24023812
database_cross_reference: PMID:3654008
database_cross_reference: PMID:6196640
database_cross_reference: PMID:6708049
database_cross_reference: Reaxys:505944
database_cross_reference: UM-BBD_compID:c0594
database_cross_reference: Wikipedia:Ethanolamine
has_exact_synonym: 2-aminoethanol
has_exact_synonym: Ethanolamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-amino-2-hydroxyethane
has_related_synonym: 2-Amino-ethanol
has_related_synonym: 2-Hydroxyethylamine
has_related_synonym: 2-amino-1-ethanol
has_related_synonym: 2-aminoethan-1-ol
has_related_synonym: 2-aminoethyl alcohol
has_related_synonym: Aethanolamin
has_related_synonym: Aminoethanol
has_related_synonym: ETA
has_related_synonym: Hea
has_related_synonym: MEA
has_related_synonym: MONOETHANOLAMINE
has_related_synonym: beta-aminoethanol
has_related_synonym: beta-aminoethyl alcohol
has_related_synonym: beta-ethanolamine
has_related_synonym: beta-hydroxyethylamine
has_related_synonym: colamine
has_related_synonym: glycinol
has_related_synonym: monoethanolamine
id: CHEBI:16000
in_subset: 3 STAR

D-glucaric acid
type: Class
subclass of: glucaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_33801
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_47537
definition: The D-enantiomer of glucaric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
inchikey: DSLZVSRJTYRBFB-LLEIAEIESA-N
mass: 210.13880
monoisotopicmass: 210.038
has_alternative_id: CHEBI:20982
has_alternative_id: CHEBI:4155
database_cross_reference: Beilstein:1728113
database_cross_reference: CAS:87-73-0
database_cross_reference: Gmelin:604332
database_cross_reference: HMDB:HMDB0029881
database_cross_reference: KEGG:C00818
database_cross_reference: MetaCyc:D-GLUCARATE
database_cross_reference: PMID:18384797
database_cross_reference: PMID:21269605
database_cross_reference: PMID:24333274
database_cross_reference: Reaxys:1728113
database_cross_reference: Wikipedia:Saccharic_acid
has_exact_synonym: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
has_exact_synonym: D-Glucaric acid
has_exact_synonym: D-glucaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: D-(+)-saccharic acid
has_related_synonym: D-Glucosaccharic acid
has_related_synonym: D-Saccharic acid
has_related_synonym: Glucaric acid
has_related_synonym: L-Gularic acid
has_related_synonym: saccharic acid
id: CHEBI:16002
in_subset: 3 STAR

(R)-lactate
type: Class
subclass of: lactate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_42111
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-lactate
definition: An optically active form of lactate having (R)-configuration.
imported from: chebi.owl
formula: C3H5O3
inchi: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1
inchikey: JVTAAEKCZFNVCJ-UWTATZPHSA-M
mass: 89.07000
monoisotopicmass: 89.024
smiles: C[C@@H](O)C([O-])=O
has_alternative_id: CHEBI:11001
has_alternative_id: CHEBI:18684
database_cross_reference: Beilstein:4655978
database_cross_reference: Gmelin:362716
database_cross_reference: KEGG:C00256
database_cross_reference: MetaCyc:D-LACTATE
database_cross_reference: Reaxys:4655978
has_exact_synonym: (2R)-2-hydroxypropanoate
has_exact_synonym: (R)-lactate
has_obo_namespace: chebi_ontology
has_related_synonym: D-2-hydroxypropanoate
has_related_synonym: D-2-hydroxypropionate
has_related_synonym: D-lactate
id: CHEBI:16004
in_subset: 3 STAR

methanethiol
type: Class
subclass of: CHEBI_47908
imported from: chebi.owl
formula: CH4S
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchikey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
mass: 48.10846
monoisotopicmass: 48.003
smiles: CS
has_alternative_id: CHEBI:14586
has_alternative_id: CHEBI:25225
has_alternative_id: CHEBI:6814
database_cross_reference: CAS:74-93-1
database_cross_reference: KEGG:C00409
database_cross_reference: KNApSAcK:C00001258
database_cross_reference: PDBeChem:MEE
database_cross_reference: UM-BBD_compID:c0238
has_exact_synonym: Methanethiol
has_exact_synonym: methanethiol
has_obo_namespace: chebi_ontology
has_related_synonym: Methylmercaptan
id: CHEBI:16007
in_subset: 3 STAR

salicylaldehyde
type: Class
subclass of: hydroxybenzaldehyde
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A hydroxybenzaldehyde carrying a hydroxy substituent at position 2.
imported from: chebi.owl
formula: C7H6O2
inchi: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
inchikey: SMQUZDBALVYZAC-UHFFFAOYSA-N
mass: 122.12134
monoisotopicmass: 122.037
smiles: [H]C(=O)c1ccccc1O
has_alternative_id: CHEBI:15060
has_alternative_id: CHEBI:26593
has_alternative_id: CHEBI:49777
has_alternative_id: CHEBI:9005
database_cross_reference: Beilstein:471388
database_cross_reference: CAS:90-02-8
database_cross_reference: Gmelin:3273
database_cross_reference: HMDB:HMDB0034170
database_cross_reference: KEGG:C06202
database_cross_reference: MetaCyc:SALICYLALDEHYDE
database_cross_reference: PDBeChem:NK
database_cross_reference: PMID:18247142
database_cross_reference: PMID:23379671
database_cross_reference: PMID:23715243
database_cross_reference: Reaxys:471388
database_cross_reference: UM-BBD_compID:c0337
database_cross_reference: Wikipedia:Salicylaldehyde
has_exact_synonym: 2-hydroxybenzaldehyde
has_exact_synonym: Salicylaldehyde
has_exact_synonym: salicylaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxybenzaldehyde
has_related_synonym: Salicylaldehyd
has_related_synonym: Salizylaldehyd
has_related_synonym: o-Hydroxybenzaldehyde
has_related_synonym: o-formylphenol
has_related_synonym: salicylal
id: CHEBI:16008
in_subset: 3 STAR

5-oxoproline
type: Class
subclass of: oxoproline
subclass of: CHEBI_46701
subclass of: CHEBI_74223
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_57606
definition: An oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle.
imported from: chebi.owl
formula: C5H7NO3
inchi: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
inchikey: ODHCTXKNWHHXJC-UHFFFAOYSA-N
mass: 129.11400
monoisotopicmass: 129.043
smiles: OC(=O)C1CCC(=O)N1
has_alternative_id: CHEBI:12157
has_alternative_id: CHEBI:20624
has_alternative_id: CHEBI:2116
has_alternative_id: CHEBI:44943
database_cross_reference: Beilstein:82131
database_cross_reference: CAS:149-87-1
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22770225
database_cross_reference: PMID:23217740
database_cross_reference: Reaxys:82131
database_cross_reference: Wikipedia:Pyroglutamic_acid
has_exact_synonym: 5-OXOPROLINE
has_exact_synonym: 5-Oxoproline
has_exact_synonym: 5-oxoproline
has_exact_synonym: 5-oxopyrrolidine-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-pyrrolidone-5-carboxylic acid
has_related_synonym: 5-Pyrrolidone-2-carboxylic acid
has_related_synonym: 5-oxo-DL-proline
has_related_synonym: Glp
has_related_synonym: Pyroglutamate
has_related_synonym: Pyroglutamic acid
id: CHEBI:16010
in_subset: 3 STAR

L-glutamic acid
type: Class
subclass of: L-alpha-amino acid
subclass of: glutamic acid
subclass of: glutamine family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is conjugate acid of
  some values from: L-glutamate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-glutamic acid
definition: An optically active form of glutamic acid having L-configuration.
imported from: chebi.owl
formula: C5H9NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
inchikey: WHUUTDBJXJRKMK-VKHMYHEASA-N
mass: 147.12930
monoisotopicmass: 147.053
smiles: N[C@@H](CCC(O)=O)C(O)=O
has_alternative_id: CHEBI:21304
has_alternative_id: CHEBI:42825
has_alternative_id: CHEBI:6224
database_cross_reference: Beilstein:1723801
database_cross_reference: CAS:56-86-0
database_cross_reference: DrugBank:DB00142
database_cross_reference: Drug_Central:1310
database_cross_reference: Gmelin:3502
database_cross_reference: HMDB:HMDB0000148
database_cross_reference: KEGG:C00025
database_cross_reference: KEGG:D00007
database_cross_reference: KNApSAcK:C00001358
database_cross_reference: LINCS:LSM-36375
database_cross_reference: MetaCyc:GLT
database_cross_reference: PDBeChem:GLU_LFOH
database_cross_reference: PMID:15739367
database_cross_reference: PMID:15930465
database_cross_reference: PMID:16719819
database_cross_reference: PMID:16892196
database_cross_reference: PMID:19581495
database_cross_reference: PMID:22219301
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:1723801
database_cross_reference: Wikipedia:L-Glutamic_Acid
has_exact_synonym: (2S)-2-aminopentanedioic acid
has_exact_synonym: L-Glutamic acid
has_exact_synonym: L-glutamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-aminopentanedioic acid
has_related_synonym: (S)-glutamic acid
has_related_synonym: E
has_related_synonym: GLUTAMIC ACID
has_related_synonym: Glu
has_related_synonym: Glutamate
has_related_synonym: L-Glu
has_related_synonym: L-Glutaminic acid
has_related_synonym: L-Glutaminsaeure
has_related_synonym: acide glutamique
has_related_synonym: acido glutamico
has_related_synonym: acidum glutamicum
has_related_synonym: glutamic acid
id: CHEBI:16015
in_subset: 3 STAR

dihydroxyacetone
type: Class
subclass of: CHEBI_35381
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
definition: A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones.
imported from: chebi.owl
formula: C3H6O3
inchi: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
inchikey: RXKJFZQQPQGTFL-UHFFFAOYSA-N
mass: 90.078
monoisotopicmass: 90.032
smiles: C(CO)(CO)=O
has_alternative_id: CHEBI:14340
has_alternative_id: CHEBI:24354
has_alternative_id: CHEBI:39809
has_alternative_id: CHEBI:5453
database_cross_reference: Beilstein:1740268
database_cross_reference: CAS:96-26-4
database_cross_reference: DrugBank:DB01775
database_cross_reference: HMDB:HMDB0001882
database_cross_reference: KEGG:C00184
database_cross_reference: KEGG:D07841
database_cross_reference: MetaCyc:DIHYDROXYACETONE
database_cross_reference: PDBeChem:2HA
database_cross_reference: PMID:20936361
database_cross_reference: PMID:21549029
database_cross_reference: PMID:21598406
database_cross_reference: PMID:23543734
database_cross_reference: PMID:23554234
database_cross_reference: PMID:23748086
database_cross_reference: PMID:24209782
database_cross_reference: Reaxys:1740268
database_cross_reference: Wikipedia:Dihydroxyacetone
has_exact_synonym: 1,3-dihydroxypropan-2-one
has_exact_synonym: DIHYDROXYACETONE
has_exact_synonym: Dihydroxyacetone
has_exact_synonym: dihydroxyacetone
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-Dihydroxy-2-propanone
has_related_synonym: 1,3-Dihydroxyacetone
has_related_synonym: 1,3-Dihydroxydimethyl ketone
has_related_synonym: 1,3-Dihydroxypropan-2-one
has_related_synonym: 1,3-Dihydroxypropanone
has_related_synonym: 1,3-propanediol-2-one
has_related_synonym: Bis(hydroxymethyl) ketone
has_related_synonym: DHA
has_related_synonym: Glycerone
has_related_synonym: alpha,alpha'-dihydroxyacetone
id: CHEBI:16016
in_subset: 3 STAR

D-mannose
type: Class
subclass of: D-aldohexose
subclass of: CHEBI_37684
definition: A mannose with D-configuration.
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:12999
has_alternative_id: CHEBI:21057
has_exact_synonym: D-manno-hexose
has_exact_synonym: D-mannose
has_obo_namespace: chebi_ontology
id: CHEBI:16024
in_subset: 3 STAR

LL-2,6-diaminopimelic acid
type: Class
subclass of: 2,6-diaminopimelic acid
definition: A 2,6-diaminopimelic acid in which both chiral centres have S configuration. It is a component of bacterial cell wall.
imported from: chebi.owl
formula: C7H14N2O4
inchi: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
inchikey: GMKMEZVLHJARHF-WHFBIAKZSA-N
mass: 190.19714
monoisotopicmass: 190.095
smiles: N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O
has_alternative_id: CHEBI:21429
has_alternative_id: CHEBI:6341
database_cross_reference: Beilstein:1726901
database_cross_reference: CAS:14289-34-0
database_cross_reference: HMDB:HMDB0001370
database_cross_reference: KEGG:C00666
database_cross_reference: KNApSAcK:C00007596
database_cross_reference: LIPID_MAPS_instance:LMFA01170102
database_cross_reference: Reaxys:1726901
has_exact_synonym: (2S,6S)-2,6-diaminoheptanedioic acid
has_exact_synonym: LL-2,6-Diaminopimelic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (S,S)-2,6-diaminopimelic acid
has_related_synonym: (S-(R*,R*))-2,6-diaminoheptanedioic acid
has_related_synonym: L,L-2,6-diaminopimelic acid
has_related_synonym: LL-2,6-Diaminoheptanedioate
has_related_synonym: LL-2,6-Diaminopimelate
id: CHEBI:16026
in_subset: 3 STAR

adenosine 5'-monophosphate
type: Class
subclass of: CHEBI_37021
subclass of: CHEBI_37096
definition: A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase.
imported from: chebi.owl
formula: C10H14N5O7P
inchi: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
inchikey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
mass: 347.22120
monoisotopicmass: 347.063
has_alternative_id: CHEBI:12056
has_alternative_id: CHEBI:13234
has_alternative_id: CHEBI:13235
has_alternative_id: CHEBI:13736
has_alternative_id: CHEBI:13740
has_alternative_id: CHEBI:22242
has_alternative_id: CHEBI:22245
has_alternative_id: CHEBI:2356
has_alternative_id: CHEBI:40510
has_alternative_id: CHEBI:40726
has_alternative_id: CHEBI:40786
has_alternative_id: CHEBI:40826
has_alternative_id: CHEBI:47222
database_cross_reference: Beilstein:54612
database_cross_reference: CAS:61-19-8
database_cross_reference: COMe:MOL000174
database_cross_reference: DrugBank:DB00131
database_cross_reference: Drug_Central:92
database_cross_reference: Gmelin:38561
database_cross_reference: HMDB:HMDB0000045
database_cross_reference: KEGG:C00020
database_cross_reference: KEGG:D02769
database_cross_reference: KNApSAcK:C00019347
database_cross_reference: LINCS:LSM-5914
database_cross_reference: MetaCyc:AMP
database_cross_reference: PDBeChem:AMP
database_cross_reference: PMID:11307758
database_cross_reference: PMID:12020809
database_cross_reference: PMID:12181610
database_cross_reference: PMID:15148540
database_cross_reference: PMID:15946677
database_cross_reference: PMID:16091942
database_cross_reference: PMID:16250233
database_cross_reference: PMID:16295522
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22215671
database_cross_reference: PMID:22624049
database_cross_reference: PMID:2559771
database_cross_reference: Reaxys:54612
database_cross_reference: Wikipedia:Adenylic_acid
has_exact_synonym: 5'-adenylic acid
has_exact_synonym: Adenosine 5'-monophosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-AMP
has_related_synonym: 5'-Adenosine monophosphate
has_related_synonym: 5'-Adenylic acid
has_related_synonym: 5'-O-phosphonoadenosine
has_related_synonym: ADENOSINE MONOPHOSPHATE
has_related_synonym: AMP
has_related_synonym: Adenosine 5'-phosphate
has_related_synonym: Adenosine-5'-monophosphoric acid
has_related_synonym: Adenylate
has_related_synonym: Adenylic acid
has_related_synonym: Ado5'P
has_related_synonym: PAdo
has_related_synonym: adenosine 5'-(dihydrogen phosphate)
has_related_synonym: adenosine phosphate
has_related_synonym: adenosine-5'P
has_related_synonym: adenosini phosphas
has_related_synonym: fosfato de adenosina
has_related_synonym: pA
has_related_synonym: phosphate d'adenosine
id: CHEBI:16027
in_subset: 3 STAR

phosphatidylethanolamine
type: Class
subclass of: CHEBI_36314
definition: A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine.
imported from: chebi.owl
formula: C7H12NO8P
mass: 269.146
monoisotopicmass: 269.030
smiles: O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O
has_alternative_id: CHEBI:12701
has_alternative_id: CHEBI:14803
has_alternative_id: CHEBI:26030
has_alternative_id: CHEBI:26031
has_alternative_id: CHEBI:45210
has_alternative_id: CHEBI:7661
has_alternative_id: CHEBI:8129
database_cross_reference: DrugBank:DB04327
database_cross_reference: HMDB:HMDB0060501
database_cross_reference: KEGG:C00350
database_cross_reference: LIPID_MAPS_instance:LMGP02010000
database_cross_reference: PDBeChem:PTY
database_cross_reference: PMID:10540156
database_cross_reference: PMID:11042504
database_cross_reference: PMID:11159918
database_cross_reference: PMID:11829744
database_cross_reference: PMID:12139474
database_cross_reference: PMID:15653902
database_cross_reference: PMID:16037249
database_cross_reference: PMID:16303767
database_cross_reference: PMID:16620109
database_cross_reference: PMID:18034796
database_cross_reference: PMID:18259190
database_cross_reference: PMID:18398168
database_cross_reference: PMID:18462396
database_cross_reference: PMID:18570887
database_cross_reference: PMID:18957134
database_cross_reference: PMID:19393163
database_cross_reference: PMID:23354482
database_cross_reference: PMID:23369752
database_cross_reference: PMID:23543734
database_cross_reference: PMID:3196084
database_cross_reference: PMID:7980848
database_cross_reference: Wikipedia:Phosphatidylethanolamine
has_exact_synonym: Phosphatidylethanolamine
has_exact_synonym: phosphatidyl(amino)ethanols
has_exact_synonym: phosphatidylethanolamines
has_obo_namespace: chebi_ontology
has_related_synonym: (3-Phosphatidyl)-ethanolamine
has_related_synonym: (3-Phosphatidyl)ethanolamine
has_related_synonym: 1,2-diacyl-sn-glycero-3-phosphoethanolamine
has_related_synonym: 1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine
has_related_synonym: Cephalin
has_related_synonym: O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine
has_related_synonym: PE
has_related_synonym: PtdEtn
has_related_synonym: phosphatidylethanolamines
id: CHEBI:16038
in_subset: 3 STAR

cytosine
type: Class
subclass of: pyrimidine nucleobase
subclass of: CHEBI_38337
subclass of: CHEBI_38338
definition: An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4.
imported from: chebi.owl
formula: C4H5N3O
inchi: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
inchikey: OPTASPLRGRRNAP-UHFFFAOYSA-N
mass: 111.10212
monoisotopicmass: 111.043
smiles: Nc1cc[nH]c(=O)n1
has_alternative_id: CHEBI:14066
has_alternative_id: CHEBI:23531
has_alternative_id: CHEBI:4072
has_alternative_id: CHEBI:41732
database_cross_reference: Beilstein:2637
database_cross_reference: CAS:71-30-7
database_cross_reference: Gmelin:82472
database_cross_reference: HMDB:HMDB0000630
database_cross_reference: KEGG:C00380
database_cross_reference: KNApSAcK:C00001498
database_cross_reference: MetaCyc:CYTOSINE
database_cross_reference: PDBeChem:CYT
database_cross_reference: PMID:14253484
database_cross_reference: PMID:22770225
database_cross_reference: PMID:7877593
database_cross_reference: Reaxys:2637
database_cross_reference: Wikipedia:Cytosine
has_exact_synonym: 4-aminopyrimidin-2(1H)-one
has_exact_synonym: Cytosine
has_exact_synonym: cytosine
has_obo_namespace: chebi_ontology
has_related_synonym: 4-amino-2(1H)-pyrimidinone
has_related_synonym: 4-amino-2-hydroxypyrimidine
has_related_synonym: C
has_related_synonym: Cyt
has_related_synonym: Cytosin
has_related_synonym: Zytosin
id: CHEBI:16040
in_subset: 3 STAR

halide anion
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_79389
definition: A monoatomic monoanion resulting from the addition of an electron to any halogen atom.
imported from: chebi.owl
formula: X
mass: 0.0
monoisotopicmass: 0.0
smiles: [*-]
has_alternative_id: CHEBI:14384
has_alternative_id: CHEBI:5605
database_cross_reference: KEGG:C00462
has_exact_synonym: halide ions
has_obo_namespace: chebi_ontology
has_related_synonym: HX
has_related_synonym: Halide
has_related_synonym: a halide anion
has_related_synonym: halide anions
has_related_synonym: halide(1-)
has_related_synonym: halides
has_related_synonym: halogen anion
id: CHEBI:16042
in_subset: 3 STAR

FMNH2
type: Class
subclass of: flavin mononucleotide
definition: The reduced 1,5-dihydro form of flavin mononucleotide.
imported from: chebi.owl
formula: C17H23N4O9P
inchi: InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
inchikey: YTNIXZGTHTVJBW-SCRDCRAPSA-N
mass: 458.35984
monoisotopicmass: 458.120
has_alternative_id: CHEBI:13318
has_alternative_id: CHEBI:15017
has_alternative_id: CHEBI:21128
has_alternative_id: CHEBI:42517
has_alternative_id: CHEBI:8782
database_cross_reference: Beilstein:1234695
database_cross_reference: CAS:5666-16-0
database_cross_reference: COMe:MOL000044
database_cross_reference: HMDB:HMDB0001142
database_cross_reference: KEGG:C01847
database_cross_reference: MetaCyc:FMNH2
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1234695
has_exact_synonym: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol
has_exact_synonym: FMNH2
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5-dihydroriboflavin 5'-(dihydrogen phosphate)
has_related_synonym: FMNH
has_related_synonym: Reduced FMN
has_related_synonym: flavin mononucleotide (reduced)
id: CHEBI:16048
in_subset: 3 STAR

propene
type: Class
subclass of: gas molecular entity
subclass of: CHEBI_32878
definition: An alkene that is propane with a double bond at position 1.
imported from: chebi.owl
formula: C3H6
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchikey: QQONPFPTGQHPMA-UHFFFAOYSA-N
mass: 42.07974
monoisotopicmass: 42.047
smiles: CC=C
has_alternative_id: CHEBI:14906
has_alternative_id: CHEBI:26309
has_alternative_id: CHEBI:8486
database_cross_reference: Beilstein:1696878
database_cross_reference: CAS:115-07-1
database_cross_reference: Gmelin:852
database_cross_reference: KEGG:C11505
database_cross_reference: MetaCyc:PROPENE
database_cross_reference: PMID:24242248
database_cross_reference: PMID:24504669
database_cross_reference: Reaxys:1696878
database_cross_reference: UM-BBD_compID:c0067
database_cross_reference: Wikipedia:Propene
has_exact_synonym: Propene
has_exact_synonym: prop-1-ene
has_exact_synonym: propene
has_obo_namespace: chebi_ontology
has_related_synonym: 1-propene
has_related_synonym: 1-propylene
has_related_synonym: CH2=CH-CH3
has_related_synonym: R-1270
has_related_synonym: methylethene
has_related_synonym: methylethylene
has_related_synonym: propylene
id: CHEBI:16052
in_subset: 3 STAR

aldehydo-L-rhamnose
type: Class
subclass of: aldehyde
subclass of: CHEBI_62345
definition: The acyclic form of L-rhamnose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
inchikey: PNNNRSAQSRJVSB-BXKVDMCESA-N
mass: 164.15650
monoisotopicmass: 164.068
smiles: C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
has_alternative_id: CHEBI:13160
has_alternative_id: CHEBI:21378
has_alternative_id: CHEBI:45427
has_alternative_id: CHEBI:57622
has_alternative_id: CHEBI:6292
database_cross_reference: CAS:3615-41-6
database_cross_reference: DrugBank:DB02961
database_cross_reference: PDBeChem:RNS
database_cross_reference: PMID:19913595
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1723326
database_cross_reference: Wikipedia:Rhamnose
has_exact_synonym: 6-deoxy-L-mannose
has_exact_synonym: L-rhamnose
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
has_related_synonym: L-Rha
has_related_synonym: L-rhamnose
id: CHEBI:16055
in_subset: 3 STAR

N-acyl-D-mannosamine
type: Class
subclass of: N-acyl-hexosamine
subclass of: mannosamine
imported from: chebi.owl
formula: C7H12NO6R
mass: 206.17330
monoisotopicmass: 206.066
has_alternative_id: CHEBI:12479
has_alternative_id: CHEBI:12583
has_alternative_id: CHEBI:21641
has_alternative_id: CHEBI:57625
has_alternative_id: CHEBI:7229
database_cross_reference: KEGG:C00625
has_exact_synonym: N-Acyl-D-mannosamine
has_obo_namespace: chebi_ontology
has_related_synonym: an N-acyl-D-mannosamine
id: CHEBI:16062
in_subset: 3 STAR

2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: CHEBI_36054
definition: The 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods.
imported from: chebi.owl
formula: C14H10O8
inchi: InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)
inchikey: GRXIELRCPYIEQI-UHFFFAOYSA-N
mass: 306.225
monoisotopicmass: 306.038
has_alternative_id: CHEBI:11654
has_alternative_id: CHEBI:1273
has_alternative_id: CHEBI:136231
has_alternative_id: CHEBI:19773
database_cross_reference: Beilstein:3005017
database_cross_reference: CAS:30048-34-1
database_cross_reference: HMDB:HMDB0059651
database_cross_reference: KEGG:C04524
database_cross_reference: PMID:12105970
database_cross_reference: Reaxys:3005017
has_exact_synonym: 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4DiOH-6(2,4DiOHBenAcid)BenzAcid
has_related_synonym: 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
has_related_synonym: 2-Protocatechuoyl phloroglucinolcarboxylate
has_related_synonym: 2PCPGCA
id: CHEBI:16068
in_subset: 3 STAR

D-glucopyranose 1-phosphate
type: Class
subclass of: D-glucose monophosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucose
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4167
definition: A D-glucose monophosphate in which the phosphate group is located at position 1.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
inchikey: HXXFSFRBOHSIMQ-GASJEMHNSA-N
mass: 260.13578
monoisotopicmass: 260.030
has_alternative_id: CHEBI:12967
has_alternative_id: CHEBI:21001
has_alternative_id: CHEBI:4169
database_cross_reference: Beilstein:1348659
database_cross_reference: HMDB:HMDB0001586
database_cross_reference: MetaCyc:D-glucose-1-phosphates
database_cross_reference: PMID:17439666
database_cross_reference: PMID:21115809
database_cross_reference: PMID:23863124
database_cross_reference: Reaxys:1348659
database_cross_reference: Wikipedia:Glucose-1-phosphate
has_exact_synonym: D-glucopyranose 1-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-phosphono-D-glucopyranose
has_related_synonym: Cori ester
has_related_synonym: D-Glucose 1-phosphate
has_related_synonym: Glc-1-P
id: CHEBI:16077
in_subset: 3 STAR

(S)-3-(indol-3-yl)-2-oxobutyric acid
type: Class
subclass of: 3-(indol-3-yl)-2-oxobutyric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-3-(indol-3-yl)-2-oxobutyric acid
definition: The (S)-enantiomer of 3-(indol-3-yl)-2-oxobutyric acid.
imported from: chebi.owl
formula: C12H11NO3
inchi: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1
inchikey: VSANSNPZLCXLRK-ZETCQYMHSA-N
mass: 217.22068
monoisotopicmass: 217.074
smiles: C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12
has_alternative_id: CHEBI:12415
has_alternative_id: CHEBI:18771
has_alternative_id: CHEBI:18772
has_alternative_id: CHEBI:443
database_cross_reference: Beilstein:477499
database_cross_reference: KEGG:C03914
has_exact_synonym: (3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-beta-Methylindolepyruvate
has_related_synonym: (S)-beta-methylindolepyruvic acid
id: CHEBI:16083
in_subset: 3 STAR

beta-D-fructofuranose 6-phosphate
type: Class
subclass of: CHEBI_61553
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-fructofuranose
definition: A D-fructofuranose 6-phosphate with a beta-configuration at the anomeric position.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
inchikey: BGWGXPAPYGQALX-ARQDHWQXSA-N
mass: 260.13578
monoisotopicmass: 260.030
has_alternative_id: CHEBI:10375
has_alternative_id: CHEBI:12352
has_alternative_id: CHEBI:22768
has_alternative_id: CHEBI:42378
database_cross_reference: Beilstein:2334545
database_cross_reference: KEGG:C05345
database_cross_reference: KNApSAcK:C00019548
database_cross_reference: PDBeChem:F6P
database_cross_reference: Wikipedia:Fructose_6-phosphate
has_exact_synonym: beta-D-fructofuranose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-phosphono-beta-D-fructofuranose
has_related_synonym: FRUCTOSE-6-PHOSPHATE
has_related_synonym: beta-D-Fructose 6-phosphate
id: CHEBI:16084
in_subset: 3 STAR

isocitrate(3-)
type: Class
subclass of: chemical entity
subclass of: tricarboxylic acid trianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36453
definition: Propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxylate group.
imported from: chebi.owl
formula: C6H5O7
inchi: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3
inchikey: ODBLHEXUDAPZAU-UHFFFAOYSA-K
mass: 189.09970
monoisotopicmass: 189.004
smiles: OC(C(CC([O-])=O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:14465
has_alternative_id: CHEBI:24884
database_cross_reference: Beilstein:3971277
database_cross_reference: Gmelin:329802
database_cross_reference: HMDB:HMDB0000193
database_cross_reference: KEGG:C00311
database_cross_reference: MetaCyc:Isocitrate
database_cross_reference: Reaxys:3971277
has_exact_synonym: 1-hydroxypropane-1,2,3-tricarboxylate
has_exact_synonym: 3-carboxylato-2,3-dideoxypentarate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxytricarballylate
has_related_synonym: isocitrate
id: CHEBI:16087
in_subset: 3 STAR

thiosulfate(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
subclass of: CHEBI_79388
definition: A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid.
imported from: chebi.owl
formula: O3S2
inchi: InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
inchikey: DHCDFWKWKRSZHF-UHFFFAOYSA-L
mass: 112.13020
monoisotopicmass: 111.929
smiles: [O-]S([S-])(=O)=O
has_alternative_id: CHEBI:15242
has_alternative_id: CHEBI:45922
has_alternative_id: CHEBI:9569
database_cross_reference: CAS:14383-50-7
database_cross_reference: Gmelin:2031
database_cross_reference: PDBeChem:THJ
has_exact_synonym: sulfurothioate
has_exact_synonym: thiosulfate
has_exact_synonym: trioxidosulfidosulfate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: Hyposulfite
has_related_synonym: S2O3
has_related_synonym: S2O3(2-)
has_related_synonym: TETRATHIONATE
has_related_synonym: Thiosulfate
has_related_synonym: [SO3S](2-)
has_related_synonym: thiosulfate ion(2-)
has_related_synonym: thiosulphate
has_related_synonym: trioxido-1kappa(3)O-disulfate(S--S)(2-)
id: CHEBI:16094
in_subset: 3 STAR

propane-1,3-diol
type: Class
subclass of: propane-1,3-diols
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze.
imported from: chebi.owl
formula: C3H8O2
inchi: InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
inchikey: YPFDHNVEDLHUCE-UHFFFAOYSA-N
mass: 76.09442
monoisotopicmass: 76.052
smiles: OCCCO
has_alternative_id: CHEBI:14902
has_alternative_id: CHEBI:26286
has_alternative_id: CHEBI:44868
has_alternative_id: CHEBI:8471
database_cross_reference: CAS:504-63-2
database_cross_reference: DrugBank:DB02774
database_cross_reference: KEGG:C02457
database_cross_reference: MetaCyc:CPD-347
database_cross_reference: PDBeChem:PDO
database_cross_reference: PMID:10531640
database_cross_reference: PMID:16020043
database_cross_reference: PMID:17439666
database_cross_reference: Reaxys:969155
database_cross_reference: Wikipedia:1,3-Propanediol
has_exact_synonym: Propane-1,3-diol
has_exact_synonym: propane-1,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (HOCH2)2CH2
has_related_synonym: 1,3-PROPANDIOL
has_related_synonym: 1,3-Propanediol
has_related_synonym: 1,3-dihydroxypropane
has_related_synonym: 1,3-propylene glycol
has_related_synonym: 1,3-propylenediol
has_related_synonym: 2-(hydroxymethyl)ethanol
has_related_synonym: 2-deoxyglycerol
has_related_synonym: CH2(CH2OH)2
has_related_synonym: HO(CH2)3OH
has_related_synonym: HOCH2CH2CH2OH
has_related_synonym: Trimethylene glycol
has_related_synonym: beta-propylene glycol
has_related_synonym: omega-propanediol
id: CHEBI:16109
in_subset: 3 STAR

cholesterol
type: Class
subclass of: C27-steroid
subclass of: CHEBI_35348
subclass of: CHEBI_36836
subclass of: CHEBI_50401
definition: A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group.
imported from: chebi.owl
formula: C27H46O
inchi: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
inchikey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
mass: 386.65350
monoisotopicmass: 386.355
has_alternative_id: CHEBI:13982
has_alternative_id: CHEBI:23204
has_alternative_id: CHEBI:3659
has_alternative_id: CHEBI:41564
database_cross_reference: Beilstein:2060565
database_cross_reference: CAS:57-88-5
database_cross_reference: DrugBank:DB04540
database_cross_reference: Gmelin:550297
database_cross_reference: HMDB:HMDB0000067
database_cross_reference: KEGG:C00187
database_cross_reference: KEGG:D00040
database_cross_reference: KNApSAcK:C00003648
database_cross_reference: LIPID_MAPS_instance:LMST01010001
database_cross_reference: MetaCyc:CHOLESTEROL
database_cross_reference: PDBeChem:CLR
database_cross_reference: PMID:10901445
database_cross_reference: PMID:11412894
database_cross_reference: PMID:16341241
database_cross_reference: PMID:24287311
database_cross_reference: PMID:25308664
database_cross_reference: PMID:25451949
database_cross_reference: PMID:25522988
database_cross_reference: PMID:25658343
database_cross_reference: PMID:25977713
database_cross_reference: PMID:4696527
database_cross_reference: PMID:8838010
database_cross_reference: Reaxys:2060565
database_cross_reference: Wikipedia:Cholesterol
has_exact_synonym: CHOLESTEROL
has_exact_synonym: Cholesterol
has_exact_synonym: cholest-5-en-3beta-ol
has_exact_synonym: cholesterol
has_obo_namespace: chebi_ontology
has_related_synonym: (3beta,14beta,17alpha)-cholest-5-en-3-ol
has_related_synonym: Cholest-5-en-3beta-ol
has_related_synonym: Cholesterin
id: CHEBI:16113
in_subset: 3 STAR

3-hydroxy-4-methylanthranilic acid
type: Class
subclass of: aminobenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36558
definition: An aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4.
imported from: chebi.owl
formula: C8H9NO3
inchi: InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)
inchikey: OYZONAXDAWHDMN-UHFFFAOYSA-N
mass: 167.16200
monoisotopicmass: 167.058
smiles: Cc1ccc(C(O)=O)c(N)c1O
has_alternative_id: CHEBI:1527
database_cross_reference: Beilstein:2363060
database_cross_reference: CAS:552-14-7
database_cross_reference: KEGG:C03986
database_cross_reference: PMID:23423168
database_cross_reference: PMID:458423
database_cross_reference: PMID:6202316
database_cross_reference: Reaxys:2363060
has_exact_synonym: 2-amino-3-hydroxy-4-methylbenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-Cresotic acid, 2-amino-
has_related_synonym: 4-Methyl-3-hydroxyanthranilic acid
id: CHEBI:16116
in_subset: 3 STAR

5-oxopentanoate
type: Class
subclass of: oxopentanoates
subclass of: CHEBI_35975
subclass of: CHEBI_71944
subclass of: CHEBI_76309
subclass of: Restriction
  on property: has functional parent
  some values from: valerate
definition: A 5-oxo monocarboxylic acid anion that is the conjugate base of 5-oxopentanoic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C5H7O3
inchi: InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1
inchikey: VBKPPDYGFUZOAJ-UHFFFAOYSA-M
mass: 115.10728
monoisotopicmass: 115.040
smiles: [H]C(=O)CCCC([O-])=O
has_alternative_id: CHEBI:12156
has_alternative_id: CHEBI:14323
has_alternative_id: CHEBI:20623
has_alternative_id: CHEBI:24328
database_cross_reference: KEGG:C03273
has_exact_synonym: 5-oxopentanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 5-oxovalerate
id: CHEBI:16120
in_subset: 3 STAR

cyclopentanol
type: Class
subclass of: cyclopentanols
definition: The simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.
imported from: chebi.owl
formula: C5H10O
inchi: InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
inchikey: XCIXKGXIYUWCLL-UHFFFAOYSA-N
mass: 86.13230
monoisotopicmass: 86.073
smiles: OC1CCCC1
has_alternative_id: CHEBI:14057
has_alternative_id: CHEBI:23494
has_alternative_id: CHEBI:4022
database_cross_reference: CAS:96-41-3
database_cross_reference: KEGG:C02020
database_cross_reference: MetaCyc:CYCLOPENTANOL
database_cross_reference: PMID:22145629
database_cross_reference: PMID:24273356
database_cross_reference: Reaxys:1900556
database_cross_reference: Wikipedia:Cyclopentanol
has_exact_synonym: Cyclopentanol
has_exact_synonym: cyclopentanol
has_obo_namespace: chebi_ontology
has_related_synonym: Cyclopentyl alcohol
has_related_synonym: Hydroxycyclopentane
id: CHEBI:16133
in_subset: 3 STAR

ammonia
type: Class
subclass of: gas molecular entity
subclass of: CHEBI_35106
subclass of: CHEBI_37176
definition: An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms.
imported from: chebi.owl
formula: H3N
inchi: InChI=1S/H3N/h1H3
inchikey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
mass: 17.03056
monoisotopicmass: 17.027
smiles: [H]N([H])[H]
has_alternative_id: CHEBI:13405
has_alternative_id: CHEBI:13406
has_alternative_id: CHEBI:13407
has_alternative_id: CHEBI:13771
has_alternative_id: CHEBI:22533
has_alternative_id: CHEBI:44269
has_alternative_id: CHEBI:44284
has_alternative_id: CHEBI:44404
has_alternative_id: CHEBI:7434
database_cross_reference: Beilstein:3587154
database_cross_reference: CAS:7664-41-7
database_cross_reference: Drug_Central:4625
database_cross_reference: Gmelin:79
database_cross_reference: HMDB:HMDB0000051
database_cross_reference: KEGG:C00014
database_cross_reference: KEGG:D02916
database_cross_reference: KNApSAcK:C00007267
database_cross_reference: MetaCyc:AMMONIA
database_cross_reference: MolBase:930
database_cross_reference: PDBeChem:NH3
database_cross_reference: PMID:110589
database_cross_reference: PMID:11139349
database_cross_reference: PMID:11540049
database_cross_reference: PMID:11746427
database_cross_reference: PMID:11783653
database_cross_reference: PMID:13753780
database_cross_reference: PMID:14663195
database_cross_reference: PMID:15092448
database_cross_reference: PMID:15094021
database_cross_reference: PMID:15554424
database_cross_reference: PMID:15969015
database_cross_reference: PMID:16008360
database_cross_reference: PMID:16050680
database_cross_reference: PMID:16348008
database_cross_reference: PMID:16349403
database_cross_reference: PMID:16614889
database_cross_reference: PMID:16664306
database_cross_reference: PMID:16842901
database_cross_reference: PMID:17025297
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17569513
database_cross_reference: PMID:17737668
database_cross_reference: PMID:18670398
database_cross_reference: PMID:22002069
database_cross_reference: PMID:22081570
database_cross_reference: PMID:22088435
database_cross_reference: PMID:22100291
database_cross_reference: PMID:22130175
database_cross_reference: PMID:22150211
database_cross_reference: PMID:22240068
database_cross_reference: PMID:22290316
database_cross_reference: PMID:22342082
database_cross_reference: PMID:22385337
database_cross_reference: PMID:22443779
database_cross_reference: PMID:22560242
database_cross_reference: Reaxys:3587154
database_cross_reference: Wikipedia:Ammonia
has_exact_synonym: AMMONIA
has_exact_synonym: Ammonia
has_exact_synonym: ammonia
has_exact_synonym: azane
has_obo_namespace: chebi_ontology
has_related_synonym: Ammoniak
has_related_synonym: NH3
has_related_synonym: R-717
has_related_synonym: [NH3]
has_related_synonym: ammoniac
has_related_synonym: amoniaco

isobutyric acid
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_39417
subclass of: CHEBI_62499
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_48944
definition: A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.
imported from: chebi.owl
formula: C4H8O2
inchi: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
inchikey: KQNPFQTWMSNSAP-UHFFFAOYSA-N
mass: 88.10512
monoisotopicmass: 88.052
smiles: CC(C)C(O)=O
has_alternative_id: CHEBI:1212
has_alternative_id: CHEBI:19710
has_alternative_id: CHEBI:25337
has_alternative_id: CHEBI:40653
has_alternative_id: CHEBI:43397
database_cross_reference: Beilstein:635770
database_cross_reference: CAS:79-31-2
database_cross_reference: DrugBank:DB02531
database_cross_reference: Gmelin:49630
database_cross_reference: HMDB:HMDB0001873
database_cross_reference: KEGG:C02632
database_cross_reference: KNApSAcK:C00029462
database_cross_reference: LIPID_MAPS_instance:LMFA01020071
database_cross_reference: MetaCyc:ISOBUTYRATE
database_cross_reference: PDBeChem:ALQ
database_cross_reference: PDBeChem:ISB
database_cross_reference: PMID:10757489
database_cross_reference: PMID:17580301
database_cross_reference: PMID:17877388
database_cross_reference: Reaxys:635770
database_cross_reference: UM-BBD_compID:c0383
database_cross_reference: Wikipedia:Isobutyric_acid
has_exact_synonym: 2-methylpropanoic acid
has_exact_synonym: ISOBUTYRIC ACID
has_exact_synonym: Isobutyric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,2-dimethylacetic acid
has_related_synonym: 2-METHYL-PROPIONIC ACID
has_related_synonym: 2-Methylpropanoate
has_related_synonym: 2-Methylpropanoic acid
has_related_synonym: 2-Methylpropionsaeure
has_related_synonym: Dimethylacetic acid
has_related_synonym: Isobutanoate
has_related_synonym: Isobuttersaeure
has_related_synonym: Isobutyrate
has_related_synonym: alpha-isobutyric acid
has_related_synonym: alpha-methylpropanoic acid
has_related_synonym: alpha-methylpropionic acid
has_related_synonym: iso-C3H7COOH
has_related_synonym: iso-butyric acid
has_related_synonym: isobutanoic acid
has_related_synonym: isopropylformic acid
id: CHEBI:16135
in_subset: 3 STAR

hydrogen sulfide
type: Class
subclass of: gas molecular entity
subclass of: CHEBI_33405
subclass of: CHEBI_33535
subclass of: CHEBI_37176
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: 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.
imported from: chebi.owl
formula: H2S
inchi: InChI=1S/H2S/h1H2
inchikey: RWSOTUBLDIXVET-UHFFFAOYSA-N
mass: 34.08188
monoisotopicmass: 33.988
smiles: [H]S[H]
has_alternative_id: CHEBI:13356
has_alternative_id: CHEBI:14414
has_alternative_id: CHEBI:24639
has_alternative_id: CHEBI:43058
has_alternative_id: CHEBI:45489
has_alternative_id: CHEBI:5787
database_cross_reference: Beilstein:3535004
database_cross_reference: CAS:7783-06-4
database_cross_reference: Drug_Central:4260
database_cross_reference: Gmelin:303
database_cross_reference: KEGG:C00283
database_cross_reference: KNApSAcK:C00007266
database_cross_reference: MolBase:1709
database_cross_reference: PDBeChem:H2S
database_cross_reference: PMID:11788560
database_cross_reference: PMID:14654297
database_cross_reference: PMID:15003943
database_cross_reference: PMID:15607739
database_cross_reference: PMID:16446402
database_cross_reference: PMID:18098324
database_cross_reference: PMID:18524810
database_cross_reference: PMID:18948540
database_cross_reference: PMID:19695225
database_cross_reference: PMID:22004989
database_cross_reference: PMID:22378060
database_cross_reference: PMID:22448627
database_cross_reference: PMID:22473176
database_cross_reference: PMID:22486842
database_cross_reference: PMID:22520971
database_cross_reference: PMID:22787557
database_cross_reference: UM-BBD_compID:c0239
database_cross_reference: Wikipedia:Hydrogen_sulfide
has_exact_synonym: Hydrogen sulfide
has_exact_synonym: dihydridosulfur
has_exact_synonym: dihydrogen(sulfide)
has_exact_synonym: hydrogen sulfide
has_exact_synonym: sulfane
has_obo_namespace: chebi_ontology
has_related_synonym: H2S
has_related_synonym: HYDROSULFURIC ACID
has_related_synonym: Hydrogen-sulfide
has_related_synonym: Schwefelwasserstoff
has_related_synonym: Sulfide
has_related_synonym: [SH2]
has_related_synonym: acide sulfhydrique
has_related_synonym: dihydrogen monosulfide
has_related_synonym: dihydrogen sulfide
has_related_synonym: hydrogen monosulfide
has_related_synonym: hydrogen sulphide
has_related_synonym: hydrogene sulfure
has_related_synonym: sulfure d'hydrogene
id: CHEBI:16136
in_subset: 3 STAR

chondroitin D-glucuronate
type: Class
subclass of: CHEBI_37395
definition: A mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units.
imported from: chebi.owl
formula: (C14H21NO11)nH2O
mass: 0.0
has_alternative_id: CHEBI:13989
has_alternative_id: CHEBI:13992
has_alternative_id: CHEBI:23221
has_alternative_id: CHEBI:3673
database_cross_reference: KEGG:C00401
database_cross_reference: KEGG:G11334
has_obo_namespace: chebi_ontology
has_related_synonym: Chondroitin
has_related_synonym: Chondroitin-D-glucuronate
has_related_synonym: chondroitin D-glucuronic acid
id: CHEBI:16137
in_subset: 3 STAR

selenophosphate
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79387
definition: A trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid.
imported from: chebi.owl
formula: O3PSe
inchi: InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3
inchikey: JRPHGDYSKGJTKZ-UHFFFAOYSA-K
mass: 157.93196
monoisotopicmass: 158.875
smiles: [O-]P([O-])([O-])=[Se]
has_alternative_id: CHEBI:15078
has_alternative_id: CHEBI:9101
has_exact_synonym: Selenophosphate
has_exact_synonym: selenophosphate
has_obo_namespace: chebi_ontology
has_related_synonym: [PO3Se](3-)
has_related_synonym: trioxidoselenidophosphate(3-)
id: CHEBI:16144
in_subset: 3 STAR

heptadecane
type: Class
subclass of: CHEBI_83563
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa.
imported from: chebi.owl
formula: C17H36
inchi: InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
inchikey: NDJKXXJCMXVBJW-UHFFFAOYSA-N
mass: 240.46774
monoisotopicmass: 240.282
smiles: CCCCCCCCCCCCCCCCC
has_alternative_id: CHEBI:14393
has_alternative_id: CHEBI:24511
has_alternative_id: CHEBI:5671
database_cross_reference: Beilstein:1738898
database_cross_reference: CAS:629-78-7
database_cross_reference: HMDB:HMDB0059830
database_cross_reference: KEGG:C01816
database_cross_reference: KNApSAcK:C00030472
database_cross_reference: LIPID_MAPS_instance:LMFA11000003
database_cross_reference: MetaCyc:HEPTADECANE-CPD
database_cross_reference: PMID:19296389
database_cross_reference: PMID:24354326
database_cross_reference: Reaxys:1738898
database_cross_reference: Wikipedia:Heptadecane
has_exact_synonym: Heptadecane
has_exact_synonym: heptadecane
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]15-CH3
has_related_synonym: Heptadekan
has_related_synonym: n-heptadecane
id: CHEBI:16148
in_subset: 3 STAR

benzoate
type: Class
subclass of: benzoates
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: benzoic acid
definition: 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.
imported from: chebi.owl
formula: C7H5O2
inchi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
inchikey: WPYMKLBDIGXBTP-UHFFFAOYSA-M
mass: 121.11340
monoisotopicmass: 121.029
smiles: [O-]C(=O)c1ccccc1
has_alternative_id: CHEBI:13879
has_alternative_id: CHEBI:22717
database_cross_reference: Beilstein:1862486
database_cross_reference: CAS:766-76-7
database_cross_reference: Gmelin:2945
database_cross_reference: HMDB:HMDB0001870
database_cross_reference: KEGG:C00180
database_cross_reference: MetaCyc:BENZOATE
database_cross_reference: Reaxys:1862486
database_cross_reference: UM-BBD_compID:c0121
has_exact_synonym: benzoate
has_obo_namespace: chebi_ontology
has_related_synonym: Benzenecarboxylate
has_related_synonym: Benzeneformate
has_related_synonym: Benzenemethanoate
has_related_synonym: Phenylcarboxylate
has_related_synonym: Phenylformate
has_related_synonym: benzoate anion
has_related_synonym: benzoic acid, ion(1-)
id: CHEBI:16150
in_subset: 3 STAR

o-orsellinate
type: Class
subclass of: CHEBI_36084
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32807
definition: A dihydroxybenzoate that is the conjugate base of o-orsellinic acid.
imported from: chebi.owl
formula: C8H7O4
inchi: InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1
inchikey: AMKYESDOVDKZKV-UHFFFAOYSA-M
mass: 167.13878
monoisotopicmass: 167.034
smiles: Cc1cc(O)cc(O)c1C([O-])=O
has_alternative_id: CHEBI:11441
has_alternative_id: CHEBI:14700
has_alternative_id: CHEBI:25724
database_cross_reference: MetaCyc:CPD-47
database_cross_reference: Reaxys:14405027
has_exact_synonym: 2,4-dihydroxy-6-methylbenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: orsellinate
id: CHEBI:16162
in_subset: 3 STAR

S-carboxymethyl-L-cysteine
type: Class
subclass of: L-cysteine thioether
subclass of: CHEBI_83822
definition: An L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group.
imported from: chebi.owl
formula: C5H9NO4S
inchi: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
inchikey: GBFLZEXEOZUWRN-VKHMYHEASA-N
mass: 179.19530
monoisotopicmass: 179.025
smiles: N[C@@H](CSCC(O)=O)C(O)=O
has_alternative_id: CHEBI:12745
has_alternative_id: CHEBI:22040
has_alternative_id: CHEBI:41438
has_alternative_id: CHEBI:8954
database_cross_reference: Beilstein:1725012
database_cross_reference: CAS:638-23-3
database_cross_reference: Drug_Central:4160
database_cross_reference: Gmelin:1043764
database_cross_reference: HMDB:HMDB0029415
database_cross_reference: KEGG:C03727
database_cross_reference: KEGG:D00175
database_cross_reference: MetaCyc:CPD-44
database_cross_reference: PDBeChem:CCS
database_cross_reference: PMID:19126298
database_cross_reference: PMID:22497630
database_cross_reference: PMID:23728642
database_cross_reference: Reaxys:1725012
database_cross_reference: Wikipedia:Carbocisteine
has_exact_synonym: (2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid
has_exact_synonym: S-(carboxymethyl)-L-cysteine
has_exact_synonym: S-Carboxymethyl-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (L)-2-Amino-3-(carboxymethylthio)propionic acid
has_related_synonym: (R)-S-(carboxymethyl)cysteine
has_related_synonym: L-3-((carboxymethyl)thio)alanine
has_related_synonym: L-Carbocisteine
has_related_synonym: Mucodyne
has_related_synonym: S-(carboxymethyl)-(R)-cysteine
has_related_synonym: S-carboxymethylcysteine
has_related_synonym: carbocisteina
has_related_synonym: carbocisteine
has_related_synonym: carbocisteinum
has_related_synonym: carbocysteine
id: CHEBI:16163
in_subset: 3 STAR

pyrogallol
type: Class
subclass of: benzenetriol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A benzenetriol carrying hydroxy groups at positions 1, 2 and 3.
imported from: chebi.owl
formula: C6H6O3
inchi: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
inchikey: WQGWDDDVZFFDIG-UHFFFAOYSA-N
mass: 126.11004
monoisotopicmass: 126.032
smiles: Oc1cccc(O)c1O
has_alternative_id: CHEBI:11135
has_alternative_id: CHEBI:14985
has_alternative_id: CHEBI:22708
has_alternative_id: CHEBI:45264
has_alternative_id: CHEBI:482
database_cross_reference: CAS:87-66-1
database_cross_reference: HMDB:HMDB0013674
database_cross_reference: KEGG:C01108
database_cross_reference: KNApSAcK:C00002670
database_cross_reference: MetaCyc:PYROGALLOL
database_cross_reference: PMID:10427737
database_cross_reference: PMID:18506365
database_cross_reference: PMID:18760383
database_cross_reference: PMID:19948158
database_cross_reference: PMID:24415452
database_cross_reference: PMID:24458986
database_cross_reference: Reaxys:907431
database_cross_reference: UM-BBD_compID:c0025
database_cross_reference: Wikipedia:Pyrogallol
has_exact_synonym: Pyrogallol
has_exact_synonym: benzene-1,2,3-triol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3-Benzenetriol
has_related_synonym: 1,2,3-Trihydroxybenzene
has_related_synonym: 1,2,3-trihydroxybenzene
has_related_synonym: Pyrogallic acid
has_related_synonym: benzene-1,2,3-triol
id: CHEBI:16164
in_subset: 3 STAR

D-glucono-1,4-lactone
type: Class
subclass of: gluconolactone
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
definition: A gluconolactone derived form D-gluconic acid.
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1
inchikey: SXZYCXMUPBBULW-TXICZTDVSA-N
mass: 178.14000
monoisotopicmass: 178.048
has_alternative_id: CHEBI:12956
has_alternative_id: CHEBI:20987
has_alternative_id: CHEBI:4158
database_cross_reference: CAS:1198-69-2
database_cross_reference: KEGG:C03107
database_cross_reference: MetaCyc:GLUCONOGAMMALACTONE
database_cross_reference: PMID:1598757
database_cross_reference: Reaxys:83001
has_exact_synonym: D-Glucono-1,4-lactone
has_exact_synonym: D-glucono-1,4-lactone
has_obo_namespace: chebi_ontology
has_related_synonym: D-Gluconic acid, gamma-lactone
has_related_synonym: D-gluconic acid gamma-lactone
has_related_synonym: Glucono-gamma-lactone
id: CHEBI:16165
in_subset: 3 STAR

aztreonam
type: Class
subclass of: CHEBI_50695
definition: A synthetic monocyclic beta-lactam antibiotic (monobactam).
imported from: chebi.owl
formula: C13H17N5O8S2
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
inchikey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
mass: 435.43300
monoisotopicmass: 435.052
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
has_alternative_id: CHEBI:2960
has_alternative_id: CHEBI:41008
database_cross_reference: Beilstein:3577211
database_cross_reference: CAS:78110-38-0
database_cross_reference: DrugBank:DB00355
database_cross_reference: KEGG:C06840
database_cross_reference: KEGG:D00240
database_cross_reference: PDBeChem:AZR
database_cross_reference: PMID:1384868
database_cross_reference: PMID:15123864
database_cross_reference: PMID:24119095
database_cross_reference: PMID:24176390
database_cross_reference: PMID:24369293
database_cross_reference: PMID:25049240
database_cross_reference: PMID:25091537
database_cross_reference: PMID:25295210
database_cross_reference: PMID:28543395
database_cross_reference: Patent:NL8100571
database_cross_reference: Reaxys:3577211
database_cross_reference: Wikipedia:Aztreonam
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: (Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid
has_related_synonym: AZT
has_related_synonym: Azactam
has_related_synonym: Primbactam
has_related_synonym: aztreonam
has_related_synonym: aztreonamum
id: CHEBI:161680
in_subset: 3 STAR

aldehydo-N-acyl-D-mannosamine 6-phosphate
type: Class
subclass of: CHEBI_62170
imported from: chebi.owl
formula: C7H13NO9PR
mass: 286.15320
monoisotopicmass: 286.033
has_alternative_id: CHEBI:12480
has_alternative_id: CHEBI:12584
has_alternative_id: CHEBI:21642
has_alternative_id: CHEBI:7230
database_cross_reference: KEGG:C00686
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acyl-D-mannosamine 6-phosphate
has_related_synonym: N-acyl-D-mannosamine 6-phosphates
id: CHEBI:16173
in_subset: 3 STAR

D-ornithine
type: Class
subclass of: D-alpha-amino acid
subclass of: ornithine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-ornithine
definition: The D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle.
imported from: chebi.owl
formula: C5H12N2O2
inchi: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
inchikey: AHLPHDHHMVZTML-SCSAIBSYSA-N
mass: 132.16106
monoisotopicmass: 132.090
smiles: NCCC[C@@H](N)C(O)=O
has_alternative_id: CHEBI:13006
has_alternative_id: CHEBI:21066
has_alternative_id: CHEBI:4220
database_cross_reference: Beilstein:1722297
database_cross_reference: CAS:348-66-3
database_cross_reference: Gmelin:431663
database_cross_reference: HMDB:HMDB0003374
database_cross_reference: KEGG:C00515
database_cross_reference: MetaCyc:CPD-217
database_cross_reference: PDBeChem:ORD
database_cross_reference: PMID:21525873
database_cross_reference: PMID:24326351
database_cross_reference: PMID:24562332
database_cross_reference: Reaxys:1722297
has_exact_synonym: (2R)-2,5-diaminopentanoic acid
has_exact_synonym: D-Ornithine
has_exact_synonym: D-ornithine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-ornithine
id: CHEBI:16176
in_subset: 3 STAR

vicianose
type: Class
subclass of: glycosylglucose
imported from: chebi.owl
formula: C11H20O10
inchi: InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1
inchikey: QYNRIDLOTGRNML-ULAALWPKSA-N
mass: 312.27050
monoisotopicmass: 312.106
has_alternative_id: CHEBI:15308
has_alternative_id: CHEBI:27286
has_alternative_id: CHEBI:9975
database_cross_reference: CAS:14116-69-9
database_cross_reference: KEGG:C01625
database_cross_reference: KEGG:G00688
database_cross_reference: KNApSAcK:C00001155
has_exact_synonym: Vicianose
has_exact_synonym: alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose
has_exact_synonym: vicianose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-alpha-L-arabinopyranosyl-D-glucopyranose
has_related_synonym: O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose
has_related_synonym: O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose
id: CHEBI:16177
in_subset: 3 STAR

N-acylglycine
type: Class
subclass of: glycine derivative
subclass of: CHEBI_51569
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_57670
definition: An N-acyl-amino acid in which amino acid specified is glycine.
imported from: chebi.owl
formula: C3H4NO3R
mass: 102.06880
monoisotopicmass: 102.019
smiles: OC(=O)CNC([*])=O
has_alternative_id: CHEBI:12484
has_alternative_id: CHEBI:21660
has_alternative_id: CHEBI:7238
database_cross_reference: KEGG:C02055
database_cross_reference: MetaCyc:CPD-426
has_exact_synonym: N-Acylglycine
has_obo_namespace: chebi_ontology
id: CHEBI:16180
in_subset: 3 STAR

methane
type: Class
subclass of: gas molecular entity
subclass of: alkane
subclass of: CHEBI_37176
subclass of: CHEBI_64708
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC).
imported from: chebi.owl
formula: CH4
inchi: InChI=1S/CH4/h1H4
inchikey: VNWKTOKETHGBQD-UHFFFAOYSA-N
mass: 16.04246
monoisotopicmass: 16.031
smiles: [H]C([H])([H])[H]
has_alternative_id: CHEBI:14585
has_alternative_id: CHEBI:25220
has_alternative_id: CHEBI:6811
database_cross_reference: Beilstein:1718732
database_cross_reference: CAS:74-82-8
database_cross_reference: Gmelin:59
database_cross_reference: HMDB:HMDB0002714
database_cross_reference: KEGG:C01438
database_cross_reference: MetaCyc:CH4
database_cross_reference: PDBeChem:CH3
database_cross_reference: PMID:17791569
database_cross_reference: PMID:23104415
database_cross_reference: PMID:23353606
database_cross_reference: PMID:23376302
database_cross_reference: PMID:23397538
database_cross_reference: PMID:23718889
database_cross_reference: PMID:23739479
database_cross_reference: PMID:23742231
database_cross_reference: PMID:23756351
database_cross_reference: PMID:24132456
database_cross_reference: PMID:24161402
database_cross_reference: PMID:24259373
database_cross_reference: Patent:FR994032
database_cross_reference: Patent:US2583090
database_cross_reference: Reaxys:1718732
database_cross_reference: UM-BBD_compID:c0095
database_cross_reference: Wikipedia:Methane
has_exact_synonym: Methane
has_exact_synonym: methane
has_exact_synonym: tetrahydridocarbon
has_obo_namespace: chebi_ontology
has_related_synonym: CH4
has_related_synonym: Methan
has_related_synonym: marsh gas
has_related_synonym: metano
has_related_synonym: methyl hydride
id: CHEBI:16183
in_subset: 3 STAR

sulfate
type: Class
subclass of: inorganic anion
subclass of: CHEBI_33482
subclass of: CHEBI_48154
subclass of: CHEBI_79388
definition: A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid.
imported from: chebi.owl
formula: O4S
inchi: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
inchikey: QAOWNCQODCNURD-UHFFFAOYSA-L
mass: 96.06360
monoisotopicmass: 95.952
smiles: [O-]S([O-])(=O)=O
has_alternative_id: CHEBI:15135
has_alternative_id: CHEBI:45687
has_alternative_id: CHEBI:9335
database_cross_reference: Beilstein:3648446
database_cross_reference: CAS:14808-79-8
database_cross_reference: Gmelin:2120
database_cross_reference: HMDB:HMDB0001448
database_cross_reference: KEGG:C00059
database_cross_reference: KEGG:D05963
database_cross_reference: MetaCyc:SULFATE
database_cross_reference: PDBeChem:SO4
database_cross_reference: PMID:11200094
database_cross_reference: PMID:11452993
database_cross_reference: PMID:11581495
database_cross_reference: PMID:11798107
database_cross_reference: PMID:12166931
database_cross_reference: PMID:12668033
database_cross_reference: PMID:14597181
database_cross_reference: PMID:15093386
database_cross_reference: PMID:15984785
database_cross_reference: PMID:16186560
database_cross_reference: PMID:16345535
database_cross_reference: PMID:16347366
database_cross_reference: PMID:16348007
database_cross_reference: PMID:16483812
database_cross_reference: PMID:16534979
database_cross_reference: PMID:16656509
database_cross_reference: PMID:16742508
database_cross_reference: PMID:16742518
database_cross_reference: PMID:17120760
database_cross_reference: PMID:17420092
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17709180
database_cross_reference: PMID:18398178
database_cross_reference: PMID:18815700
database_cross_reference: PMID:18846414
database_cross_reference: PMID:19047345
database_cross_reference: PMID:19244483
database_cross_reference: PMID:19544990
database_cross_reference: PMID:19628332
database_cross_reference: PMID:19812358
database_cross_reference: Reaxys:3648446
database_cross_reference: Wikipedia:Sulfate
has_exact_synonym: Sulfate
has_exact_synonym: sulfate
has_exact_synonym: tetraoxidosulfate(2-)
has_exact_synonym: tetraoxosulfate(2-)
has_exact_synonym: tetraoxosulfate(VI)
has_obo_namespace: chebi_ontology
has_related_synonym: SO4(2-)
has_related_synonym: SULFATE ION
has_related_synonym: Sulfate anion(2-)
has_related_synonym: Sulfate dianion
has_related_synonym: Sulfate(2-)
has_related_synonym: Sulfuric acid ion(2-)
has_related_synonym: [SO4](2-)
has_related_synonym: sulphate
has_related_synonym: sulphate ion
id: CHEBI:16189
in_subset: 3 STAR

3-hydroxybenzoate
type: Class
subclass of: monohydroxybenzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: benzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3-hydroxybenzoic acid
definition: A monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid.
imported from: chebi.owl
formula: C7H5O3
inchi: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
inchikey: IJFXRHURBJZNAO-UHFFFAOYSA-M
mass: 137.11280
monoisotopicmass: 137.024
smiles: Oc1cccc(c1)C([O-])=O
has_alternative_id: CHEBI:11828
has_alternative_id: CHEBI:20063
database_cross_reference: Beilstein:3904772
database_cross_reference: Gmelin:327380
database_cross_reference: KEGG:C00587
database_cross_reference: MetaCyc:3-HYDROXYBENZOATE
database_cross_reference: Reaxys:3904772
database_cross_reference: UM-BBD_compID:c0187
has_exact_synonym: 3-hydroxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:16193
in_subset: 3 STAR

oleic acid
type: Class
subclass of: CHEBI_36021
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry.
imported from: chebi.owl
formula: C18H34O2
inchi: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
inchikey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
mass: 282.46140
monoisotopicmass: 282.256
smiles: CCCCCCCC\C=C/CCCCCCCC(O)=O
has_alternative_id: CHEBI:104361
has_alternative_id: CHEBI:25664
has_alternative_id: CHEBI:44741
has_alternative_id: CHEBI:7741
database_cross_reference: Beilstein:1726542
database_cross_reference: CAS:112-80-1
database_cross_reference: DrugBank:DB04224
database_cross_reference: Drug_Central:3400
database_cross_reference: ECMDB:ECMDB21348
database_cross_reference: Gmelin:109551
database_cross_reference: Gmelin:57556
database_cross_reference: HMDB:HMDB0000207
database_cross_reference: KEGG:C00712
database_cross_reference: KEGG:D02315
database_cross_reference: KNApSAcK:C00001232
database_cross_reference: LIPID_MAPS_instance:LMFA01030002
database_cross_reference: PDBeChem:OLA
database_cross_reference: PMID:11304127
database_cross_reference: PMID:15325315
database_cross_reference: PMID:15723125
database_cross_reference: PMID:18772370
database_cross_reference: PMID:19761868
database_cross_reference: PMID:23844805
database_cross_reference: PMID:24819471
database_cross_reference: PMID:25794012
database_cross_reference: PMID:5332408
database_cross_reference: PMID:6205897
database_cross_reference: Reaxys:1726542
database_cross_reference: Wikipedia:Oleic_acid
has_exact_synonym: (9Z)-octadec-9-enoic acid
has_exact_synonym: OLEIC ACID
has_exact_synonym: Oleic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (9Z)-Octadecenoic acid
has_related_synonym: (Z)-Octadec-9-enoic acid
has_related_synonym: 18:1 n-9
has_related_synonym: 18:1Delta9cis
has_related_synonym: C18:1 n-9
has_related_synonym: Octadec-9-enoic acid
has_related_synonym: Oelsaeure
has_related_synonym: Oleate
has_related_synonym: cis-9-octadecenoic acid
has_related_synonym: cis-Delta(9)-octadecenoic acid
has_related_synonym: cis-oleic acid
id: CHEBI:16196
in_subset: 3 STAR

urea
type: Class
subclass of: monocarboxylic acid amide
subclass of: CHEBI_64708
definition: A carbonyl group with two C-bound amine groups.
imported from: chebi.owl
formula: CH4N2O
inchi: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchikey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
mass: 60.05534
monoisotopicmass: 60.032
smiles: NC(N)=O
has_alternative_id: CHEBI:15292
has_alternative_id: CHEBI:27218
has_alternative_id: CHEBI:46379
has_alternative_id: CHEBI:9888
database_cross_reference: Beilstein:635724
database_cross_reference: CAS:57-13-6
database_cross_reference: DrugBank:DB03904
database_cross_reference: Drug_Central:4264
database_cross_reference: ECMDB:ECMDB04172
database_cross_reference: Gmelin:1378
database_cross_reference: HMDB:HMDB0000294
database_cross_reference: KEGG:C00086
database_cross_reference: KEGG:D00023
database_cross_reference: KNApSAcK:C00007314
database_cross_reference: MetaCyc:UREA
database_cross_reference: PDBeChem:URE
database_cross_reference: PMID:18037357
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:635724
database_cross_reference: UM-BBD_compID:c0165
database_cross_reference: Wikipedia:Urea
database_cross_reference: YMDB:YMDB00003
has_exact_synonym: UREA
has_exact_synonym: Urea
has_exact_synonym: urea
has_obo_namespace: chebi_ontology
has_related_synonym: Carbamide
has_related_synonym: E927b
has_related_synonym: H2NC(O)NH2
has_related_synonym: Harnstoff
has_related_synonym: Karbamid
has_related_synonym: carbamide
has_related_synonym: carbonyldiamide
has_related_synonym: ur
has_related_synonym: uree
id: CHEBI:16199
in_subset: 3 STAR

phloroglucinol
type: Class
subclass of: benzenetriol
definition: A benzenetriol with hydroxy groups at position 1, 3 and 5.
imported from: chebi.owl
formula: C6H6O3
inchi: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
inchikey: QCDYQQDYXPDABM-UHFFFAOYSA-N
mass: 126.11004
monoisotopicmass: 126.032
smiles: Oc1cc(O)cc(O)c1
has_alternative_id: CHEBI:11159
has_alternative_id: CHEBI:14788
has_alternative_id: CHEBI:22710
has_alternative_id: CHEBI:8114
database_cross_reference: CAS:108-73-6
database_cross_reference: Drug_Central:2153
database_cross_reference: HMDB:HMDB0013675
database_cross_reference: KEGG:C02183
database_cross_reference: KEGG:D00152
database_cross_reference: KNApSAcK:C00002665
database_cross_reference: MetaCyc:CPD-16
database_cross_reference: PMID:25456733
database_cross_reference: PMID:25640118
database_cross_reference: Reaxys:1341907
database_cross_reference: UM-BBD_compID:c0026
database_cross_reference: Wikipedia:Phloroglucinol
has_exact_synonym: Phloroglucinol
has_exact_synonym: benzene-1,3,5-triol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3,5-Benzenetriol
has_related_synonym: 1,3,5-Trihydroxybenzene
has_related_synonym: 1,3,5-trihydroxybenzene
has_related_synonym: benzene-1,3,5-triol
has_related_synonym: s-Trihydroxybenzene
id: CHEBI:16204
in_subset: 3 STAR

sn-3-O-(geranylgeranyl)glycerol 1-phosphate
type: Class
subclass of: CHEBI_48869
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_48868
imported from: chebi.owl
formula: C23H41O6P
inchi: InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1
inchikey: BJLPWUCPFAJINB-UAQSTNRTSA-N
mass: 444.54180
monoisotopicmass: 444.264
has_alternative_id: CHEBI:10644
has_alternative_id: CHEBI:12845
has_alternative_id: CHEBI:12846
has_alternative_id: CHEBI:26694
database_cross_reference: Beilstein:6156507
database_cross_reference: KEGG:C04590
has_exact_synonym: (2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate
has_exact_synonym: sn-3-O-(Geranylgeranyl)glycerol 1-phosphate
has_obo_namespace: chebi_ontology
id: CHEBI:16206
in_subset: 3 STAR

3-hydroxybenzaldehyde
type: Class
subclass of: hydroxybenzaldehyde
definition: A hydroxybenzaldehyde carrying a hydroxy substituent at position 3.
imported from: chebi.owl
formula: C7H6O2
inchi: InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
inchikey: IAVREABSGIHHMO-UHFFFAOYSA-N
mass: 122.12134
monoisotopicmass: 122.037
smiles: [H]C(=O)c1cccc(O)c1
has_alternative_id: CHEBI:11827
has_alternative_id: CHEBI:1537
has_alternative_id: CHEBI:20062
database_cross_reference: Beilstein:507099
database_cross_reference: CAS:100-83-4
database_cross_reference: Gmelin:602042
database_cross_reference: KEGG:C03067
database_cross_reference: PMID:24122667
database_cross_reference: Reaxys:507099
database_cross_reference: UM-BBD_compID:c0055
database_cross_reference: Wikipedia:3-Hydroxybenzaldehyde
has_exact_synonym: 3-Hydroxybenzaldehyde
has_exact_synonym: 3-hydroxybenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 3-formylphenol
has_related_synonym: m-formylphenol
has_related_synonym: m-hydroxybenzaldehyde
has_related_synonym: meta-hydroxybenzaldehyde
id: CHEBI:16207
in_subset: 3 STAR

phosphonate(2-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33462
definition: A divalent inorganic anion obtained by removal of both protons from phosphonic acid
imported from: chebi.owl
formula: HO3P
inchi: InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2
inchikey: ABLZXFCXXLZCGV-UHFFFAOYSA-L
mass: 79.97990
monoisotopicmass: 79.966
smiles: [H]P([O-])([O-])=O
has_alternative_id: CHEBI:14820
has_alternative_id: CHEBI:39856
has_alternative_id: CHEBI:8154
database_cross_reference: Gmelin:1618
database_cross_reference: KEGG:C06701
database_cross_reference: MetaCyc:PHOSPHONATE
database_cross_reference: PDBeChem:2PO
has_exact_synonym: hydridotrioxidophosphate(2-)
has_exact_synonym: hydridotrioxophosphate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: PHO3(2-)
has_related_synonym: PHOSPHONATE
has_related_synonym: Phosphonate
has_related_synonym: [PHO3](2-)
has_related_synonym: phosphonate
id: CHEBI:16215
in_subset: 3 STAR

D-glucono-1,5-lactone
type: Class
subclass of: gluconolactone
subclass of: CHEBI_74105
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
definition: An aldono-1,5-lactone obtained from D-gluconic acid.
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
inchikey: PHOQVHQSTUBQQK-SQOUGZDYSA-N
mass: 178.14000
monoisotopicmass: 178.048
smiles: OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
has_alternative_id: CHEBI:12957
has_alternative_id: CHEBI:20988
has_alternative_id: CHEBI:4159
has_alternative_id: CHEBI:43753
database_cross_reference: Beilstein:83286
database_cross_reference: CAS:90-80-2
database_cross_reference: DrugBank:DB04564
database_cross_reference: Drug_Central:5144
database_cross_reference: Gmelin:50890
database_cross_reference: HMDB:HMDB0000150
database_cross_reference: KEGG:C00198
database_cross_reference: KEGG:D04332
database_cross_reference: PDBeChem:LGC
database_cross_reference: PMID:23349779
database_cross_reference: PMID:24392858
database_cross_reference: Reaxys:83286
database_cross_reference: Wikipedia:Gluconolactone
has_exact_synonym: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
has_exact_synonym: D-Glucono-1,5-lactone
has_exact_synonym: D-glucono-1,5-lactone
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one
has_related_synonym: 1,5-D-gluconolactone
has_related_synonym: 1,5-Gluconolactone
has_related_synonym: D-Aldonolactone
has_related_synonym: D-Gluconolactone
has_related_synonym: D-gluconic acid delta-lactone
has_related_synonym: D-gluconic acid lactone
has_related_synonym: D-threo-Aldono-1,5-lactone
has_related_synonym: Glucarolactone
has_related_synonym: Gluconic acid lactone
has_related_synonym: Gluconic lactone
has_related_synonym: Gluconolactone
has_related_synonym: delta-D-gluconolactone
has_related_synonym: delta-Gluconolactone
has_related_synonym: gluconic delta-lactone
id: CHEBI:16217
in_subset: 3 STAR

beta-D-glucose 1-phosphate
type: Class
subclass of: D-glucopyranose 1-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-glucose
definition: The beta-anomer of D-glucose 1-phosphate.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
inchikey: HXXFSFRBOHSIMQ-DVKNGEFBSA-N
mass: 260.13578
monoisotopicmass: 260.030
has_alternative_id: CHEBI:10398
has_alternative_id: CHEBI:12374
has_alternative_id: CHEBI:22796
has_alternative_id: CHEBI:26049
has_alternative_id: CHEBI:28149
has_alternative_id: CHEBI:8142
database_cross_reference: Beilstein:87850
database_cross_reference: KEGG:C00663
database_cross_reference: MetaCyc:CPD-448
database_cross_reference: Reaxys:87850
database_cross_reference: Wikipedia:Glucose-1-phosphate
has_exact_synonym: beta-D-Glucose 1-phosphate
has_exact_synonym: beta-D-glucopyranose 1-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-phosphono-beta-D-glucopyranose
has_related_synonym: 1-phospho-beta-D-glucopyranose
id: CHEBI:16218
in_subset: 3 STAR

sn-glycerol 1-phosphate
type: Class
subclass of: glycerol 1-phosphate
subclass of: CHEBI_37528
subclass of: Restriction
  on property: is enantiomer of
  some values from: sn-glycerol 3-phosphate
definition: An optically active glycerol 1-phosphate having (S)-configuration.
imported from: chebi.owl
formula: C3H9O6P
inchi: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1
inchikey: AWUCVROLDVIAJX-VKHMYHEASA-N
mass: 172.07372
monoisotopicmass: 172.014
smiles: OC[C@H](O)COP(O)(O)=O
has_alternative_id: CHEBI:12844
has_alternative_id: CHEBI:26702
has_alternative_id: CHEBI:26703
has_alternative_id: CHEBI:39668
has_alternative_id: CHEBI:5450
database_cross_reference: Beilstein:1723976
database_cross_reference: CAS:5746-57-6
database_cross_reference: KEGG:C00623
database_cross_reference: MetaCyc:SN-GLYCEROL-1-PHOSPHATE
database_cross_reference: PDBeChem:1GP
database_cross_reference: PMID:15066037
database_cross_reference: PMID:16428851
database_cross_reference: PMID:8586635
database_cross_reference: Reaxys:1723976
has_exact_synonym: (2S)-2,3-dihydroxypropyl dihydrogen phosphate
has_exact_synonym: sn-Glycerol 1-phosphate
has_exact_synonym: sn-glycerol 1-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: D-(glycerol 3-phosphate)
has_related_synonym: L-(glycerol 1-phosphate)
has_related_synonym: L-Glycerol 1-phosphate
has_related_synonym: SN-GLYCEROL-1-PHOSPHATE
has_related_synonym: sn-Gro-1-P
id: CHEBI:16221
in_subset: 3 STAR

N(6)-acyl-L-lysine
type: Class
subclass of: L-lysine derivative
subclass of: CHEBI_48927
definition: Any N-acyl-L-alpha-amino acid that is L-lysine in which the N(6) amino group has been acylated.
imported from: chebi.owl
formula: C7H13N2O3R
mass: 173.18970
monoisotopicmass: 173.093
smiles: N[C@@H](CCCCNC([*])=O)C(O)=O
has_alternative_id: CHEBI:12666
has_alternative_id: CHEBI:21878
has_alternative_id: CHEBI:7412
database_cross_reference: KEGG:C02444
has_obo_namespace: chebi_ontology
has_related_synonym: N(6)-acyl-L-lysines
has_related_synonym: N6-Acyl-L-lysine
id: CHEBI:16232
in_subset: 3 STAR

hydroxide
type: Class
subclass of: CHEBI_33693
subclass of: Restriction
  on property: is conjugate base of
  some values from: water
imported from: chebi.owl
formula: HO
inchi: InChI=1S/H2O/h1H2/p-1
inchikey: XLYOFNOQVPJJNP-UHFFFAOYSA-M
mass: 17.00734
monoisotopicmass: 17.003
smiles: [O-][H]
has_alternative_id: CHEBI:13365
has_alternative_id: CHEBI:13419
has_alternative_id: CHEBI:44641
has_alternative_id: CHEBI:5594
database_cross_reference: CAS:14280-30-9
database_cross_reference: Gmelin:24714
database_cross_reference: KEGG:C01328
database_cross_reference: PDBeChem:OH
has_exact_synonym: hydridooxygenate(1-)
has_exact_synonym: hydroxide
has_exact_synonym: oxidanide
has_obo_namespace: chebi_ontology
has_related_synonym: HO-
has_related_synonym: HYDROXIDE ION
has_related_synonym: Hydroxide ion
has_related_synonym: OH(-)
has_related_synonym: OH-
id: CHEBI:16234
in_subset: 3 STAR

guanine
type: Class
subclass of: 2-aminopurines
subclass of: oxopurine
subclass of: purine nucleobase
definition: A 2-aminopurine carrying a 6-oxo substituent.
imported from: chebi.owl
formula: C5H5N5O
inchi: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
inchikey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
mass: 151.126
monoisotopicmass: 151.049
smiles: C12=C(N=C(NC1=O)N)NC=N2
has_alternative_id: CHEBI:14371
has_alternative_id: CHEBI:14372
has_alternative_id: CHEBI:24443
has_alternative_id: CHEBI:42948
has_alternative_id: CHEBI:5563
database_cross_reference: Beilstein:147911
database_cross_reference: CAS:73-40-5
database_cross_reference: DrugBank:DB02377
database_cross_reference: Gmelin:431879
database_cross_reference: HMDB:HMDB0000132
database_cross_reference: KEGG:C00242
database_cross_reference: KNApSAcK:C00001501
database_cross_reference: MetaCyc:GUANINE
database_cross_reference: PDBeChem:GUN
database_cross_reference: PMID:22770225
database_cross_reference: PMID:8070089
database_cross_reference: Reaxys:147911
database_cross_reference: Wikipedia:Guanine
has_exact_synonym: 2-amino-1,9-dihydro-6H-purin-6-one
has_exact_synonym: GUANINE
has_exact_synonym: Guanine
has_exact_synonym: guanine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-6-hydroxypurine
has_related_synonym: 2-amino-6-oxopurine
has_related_synonym: G
has_related_synonym: Gua
id: CHEBI:16235
in_subset: 3 STAR

ethanol
type: Class
subclass of: primary alcohol
subclass of: CHEBI_50584
definition: A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group.
imported from: chebi.owl
formula: C2H6O
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchikey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
mass: 46.06844
monoisotopicmass: 46.042
smiles: CCO
has_alternative_id: CHEBI:14222
has_alternative_id: CHEBI:23978
has_alternative_id: CHEBI:30878
has_alternative_id: CHEBI:30880
has_alternative_id: CHEBI:42377
has_alternative_id: CHEBI:44594
has_alternative_id: CHEBI:4879
database_cross_reference: Beilstein:1718733
database_cross_reference: CAS:64-17-5
database_cross_reference: DrugBank:DB00898
database_cross_reference: Drug_Central:1076
database_cross_reference: Gmelin:787
database_cross_reference: HMDB:HMDB0000108
database_cross_reference: KEGG:C00469
database_cross_reference: KEGG:D00068
database_cross_reference: KEGG:D06542
database_cross_reference: KNApSAcK:C00019560
database_cross_reference: MetaCyc:ETOH
database_cross_reference: MolBase:858
database_cross_reference: MolBase:859
database_cross_reference: PDBeChem:EOH
database_cross_reference: PDBeChem:OHE
database_cross_reference: PMID:11046114
database_cross_reference: PMID:11090978
database_cross_reference: PMID:11198720
database_cross_reference: PMID:11200745
database_cross_reference: PMID:11262320
database_cross_reference: PMID:11303910
database_cross_reference: PMID:11333032
database_cross_reference: PMID:11505026
database_cross_reference: PMID:11590970
database_cross_reference: PMID:11728426
database_cross_reference: PMID:11750186
database_cross_reference: PMID:11754521
database_cross_reference: PMID:11810019
database_cross_reference: PMID:11826039
database_cross_reference: PMID:11981228
database_cross_reference: PMID:12824058
database_cross_reference: PMID:12829422
database_cross_reference: PMID:12888778
database_cross_reference: PMID:12946583
database_cross_reference: PMID:14674846
database_cross_reference: PMID:15019421
database_cross_reference: PMID:15239123
database_cross_reference: PMID:15285839
database_cross_reference: PMID:15464411
database_cross_reference: PMID:15465973
database_cross_reference: PMID:15749123
database_cross_reference: PMID:15900217
database_cross_reference: PMID:15902919
database_cross_reference: PMID:16084479
database_cross_reference: PMID:16133132
database_cross_reference: PMID:16352430
database_cross_reference: PMID:16390872
database_cross_reference: PMID:16737463
database_cross_reference: PMID:16891664
database_cross_reference: PMID:16934862
database_cross_reference: PMID:17043811
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17663926
database_cross_reference: PMID:17687877
database_cross_reference: PMID:18095657
database_cross_reference: PMID:18249266
database_cross_reference: PMID:18320157
database_cross_reference: PMID:18347649
database_cross_reference: PMID:18408978
database_cross_reference: PMID:18411066
database_cross_reference: PMID:18456322
database_cross_reference: PMID:18513832

FAD
type: Class
subclass of: flavin adenine dinucleotide
definition: A flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group.
imported from: chebi.owl
formula: C27H33N9O15P2
inchikey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
mass: 785.55010
monoisotopicmass: 785.157
has_alternative_id: CHEBI:13315
has_alternative_id: CHEBI:21125
has_alternative_id: CHEBI:42388
has_alternative_id: CHEBI:4956
database_cross_reference: Beilstein:1208946
database_cross_reference: CAS:146-14-5
database_cross_reference: COMe:MOL000039
database_cross_reference: DrugBank:DB03147
database_cross_reference: Gmelin:108834
database_cross_reference: KEGG:C00016
database_cross_reference: KEGG:D00005
database_cross_reference: KNApSAcK:C00001500
database_cross_reference: PDBeChem:FAD
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
has_exact_synonym: FAD
has_exact_synonym: adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine
has_related_synonym: FLAVIN-ADENINE DINUCLEOTIDE
has_related_synonym: Flavin adenine dinucleotide
has_related_synonym: Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine
has_related_synonym: Riboflavin 5'-adenosine diphosphate
has_related_synonym: adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]
id: CHEBI:16238
in_subset: 3 STAR

hydrogen peroxide
type: Class
subclass of: inorganic peroxide
subclass of: reactive oxygen species
definition: An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond.
imported from: chebi.owl
formula: H2O2
inchi: InChI=1S/H2O2/c1-2/h1-2H
inchikey: MHAJPDPJQMAIIY-UHFFFAOYSA-N
mass: 34.01468
monoisotopicmass: 34.005
smiles: [H]OO[H]
has_alternative_id: CHEBI:13354
has_alternative_id: CHEBI:13355
has_alternative_id: CHEBI:24637
has_alternative_id: CHEBI:44812
has_alternative_id: CHEBI:5586
database_cross_reference: Beilstein:3587191
database_cross_reference: CAS:7722-84-1
database_cross_reference: Drug_Central:3281
database_cross_reference: Gmelin:509
database_cross_reference: HMDB:HMDB0003125
database_cross_reference: KEGG:C00027
database_cross_reference: KEGG:D00008
database_cross_reference: MetaCyc:HYDROGEN-PEROXIDE
database_cross_reference: MolBase:932
database_cross_reference: PDBeChem:PEO
database_cross_reference: PMID:10455187
database_cross_reference: PMID:10557015
database_cross_reference: PMID:10849784
database_cross_reference: PMID:11033421
database_cross_reference: PMID:11105916
database_cross_reference: PMID:11318558
database_cross_reference: PMID:11387393
database_cross_reference: PMID:11809417
database_cross_reference: PMID:11864786
database_cross_reference: PMID:11893576
database_cross_reference: PMID:12867293
database_cross_reference: PMID:12934880
database_cross_reference: PMID:14679422
database_cross_reference: PMID:15028418
database_cross_reference: PMID:15133946
database_cross_reference: PMID:15298493
database_cross_reference: PMID:16337875
database_cross_reference: PMID:16463018
database_cross_reference: PMID:16864869
database_cross_reference: PMID:17020896
database_cross_reference: PMID:17179007
database_cross_reference: PMID:17610934
database_cross_reference: PMID:17948137
database_cross_reference: PMID:18179203
database_cross_reference: PMID:18182702
database_cross_reference: PMID:18306736
database_cross_reference: PMID:18443210
database_cross_reference: PMID:18592736
database_cross_reference: PMID:19107210
database_cross_reference: PMID:19229032
database_cross_reference: PMID:19297450
database_cross_reference: PMID:19509065
database_cross_reference: PMID:26352695
database_cross_reference: PMID:26365231
database_cross_reference: PMID:7548021
database_cross_reference: PMID:7581816
database_cross_reference: PMID:8048546
database_cross_reference: PMID:8375042
database_cross_reference: PMID:8451754
database_cross_reference: PMID:9051670
database_cross_reference: PMID:9100841
database_cross_reference: PMID:9168257
database_cross_reference: PMID:9202721
database_cross_reference: PMID:9558114
database_cross_reference: Reaxys:3587191
database_cross_reference: Wikipedia:Hydrogen_peroxide
has_exact_synonym: HYDROGEN PEROXIDE
has_exact_synonym: Hydrogen peroxide
has_exact_synonym: bis(hydridooxygen)(O--O)
has_exact_synonym: dihydrogen peroxide
has_exact_synonym: dihydrogen(peroxide)
has_exact_synonym: dioxidane
has_exact_synonym: hydrogen peroxide
has_obo_namespace: chebi_ontology

4-(trimethylammonio)butanoate
type: Class
subclass of: amino-acid betaine
subclass of: Restriction
  on property: has functional parent
  some values from: gamma-aminobutyrate
definition: An amino-acid betaine gamma-aminobutyric acid zwitterion in which all of the hydrogens attached to the nitrogen are replaced by methyl groups.
imported from: chebi.owl
formula: C7H15NO2
inchi: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3
inchikey: JHPNVNIEXXLNTR-UHFFFAOYSA-N
mass: 145.19954
monoisotopicmass: 145.110
smiles: C[N+](C)(C)CCCC([O-])=O
has_alternative_id: CHEBI:12047
has_alternative_id: CHEBI:20484
database_cross_reference: Beilstein:3538300
database_cross_reference: CAS:407-64-7
database_cross_reference: ECMDB:ECMDB21336
database_cross_reference: HMDB:HMDB0006831
database_cross_reference: MetaCyc:GAMMA-BUTYROBETAINE
database_cross_reference: PMID:3148329
database_cross_reference: PMID:398096
database_cross_reference: Reaxys:3538300
has_exact_synonym: 4-(trimethylammonio)butanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Dehydroxycarnitine
has_related_synonym: 4-(N-trimethylamino)butyrate
has_related_synonym: 4-(trimethylamino)butanoate
has_related_synonym: 4-butyrobetaine
has_related_synonym: Actinine
has_related_synonym: butyrobetaine
has_related_synonym: deoxycarnitine
has_related_synonym: gamma-Butyrobetain
has_related_synonym: gamma-butyrobetaine
id: CHEBI:16244
in_subset: 3 STAR

phospholipid
type: Class
subclass of: lipid
subclass of: organic phosphate
subclass of: CHEBI_37734
definition: A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides.
imported from: chebi.owl
formula: C5H6O8PR3
has_alternative_id: CHEBI:14816
has_alternative_id: CHEBI:26063
has_alternative_id: CHEBI:8150
database_cross_reference: KEGG:C00865
has_exact_synonym: Phospholipid
has_obo_namespace: chebi_ontology
has_related_synonym: phospholipid derivative
has_related_synonym: phospholipids
id: CHEBI:16247
in_subset: 3 STAR

2-nitrophenol
type: Class
subclass of: CHEBI_86421
definition: A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group.
imported from: chebi.owl
formula: C6H5NO3
inchi: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
inchikey: IQUPABOKLQSFBK-UHFFFAOYSA-N
mass: 139.10880
monoisotopicmass: 139.027
smiles: Oc1ccccc1[N+]([O-])=O
has_alternative_id: CHEBI:11631
has_alternative_id: CHEBI:1225
has_alternative_id: CHEBI:19726
database_cross_reference: Beilstein:775403
database_cross_reference: CAS:88-75-5
database_cross_reference: Gmelin:101867
database_cross_reference: KEGG:C01988
database_cross_reference: MetaCyc:CPD-258
database_cross_reference: PMID:23796307
database_cross_reference: PMID:24347320
database_cross_reference: Reaxys:775403
has_exact_synonym: 2-Nitrophenol
has_exact_synonym: 2-nitrophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxynitrobenzene
has_related_synonym: o-hydroxynitrobenzene
has_related_synonym: o-nitrophenol
id: CHEBI:16260
in_subset: 3 STAR

chitosan
type: Class
subclass of: aminoglycan
subclass of: CHEBI_72813
definition: An aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues.
imported from: chebi.owl
formula: H2O(C6H11NO4)n
has_alternative_id: CHEBI:13964
has_alternative_id: CHEBI:3599
database_cross_reference: CAS:9012-76-4
database_cross_reference: KEGG:C00734
database_cross_reference: KEGG:G10536
has_exact_synonym: (1->4)-2-amino-2-deoxy-beta-D-glucan
has_exact_synonym: Chitosan
has_obo_namespace: chebi_ontology
has_related_synonym: Deacetylchitin
has_related_synonym: [4)-beta-D-GlcpN(1->]n
has_related_synonym: beta-1,4-Poly-D-glucosamine
has_related_synonym: poliglusam
id: CHEBI:16261
in_subset: 3 STAR

2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate
type: Class
subclass of: geranylgeranylglycerol 1-phosphate
imported from: chebi.owl
formula: C43H73O6P
inchi: InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+
inchikey: WHMXLRRVANEOOG-RQZHECMVSA-N
mass: 717.00988
monoisotopicmass: 716.514
has_alternative_id: CHEBI:11416
has_alternative_id: CHEBI:19305
has_alternative_id: CHEBI:871
database_cross_reference: KEGG:C04638
has_exact_synonym: 2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate
has_exact_synonym: 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate
has_exact_synonym: 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate)
id: CHEBI:16266
in_subset: 3 STAR

L-cystine
type: Class
subclass of: cystine
subclass of: CHEBI_83822
subclass of: CHEBI_83824
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_35494
definition: The L-enantiomer of the sulfur-containing amino acid cystine.
imported from: chebi.owl
formula: C6H12N2O4S2
inchi: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
inchikey: LEVWYRKDKASIDU-IMJSIDKUSA-N
mass: 240.30256
monoisotopicmass: 240.024
smiles: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
has_alternative_id: CHEBI:13097
has_alternative_id: CHEBI:21278
has_alternative_id: CHEBI:6209
database_cross_reference: Beilstein:1728094
database_cross_reference: CAS:56-89-3
database_cross_reference: DrugBank:DB00138
database_cross_reference: Drug_Central:4130
database_cross_reference: Gmelin:397179
database_cross_reference: HMDB:HMDB0000192
database_cross_reference: KEGG:C00491
database_cross_reference: KEGG:D03636
database_cross_reference: KNApSAcK:C00001352
database_cross_reference: PMID:24264736
database_cross_reference: PMID:24327171
database_cross_reference: Reaxys:1728094
has_exact_synonym: (2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)
has_exact_synonym: L-Cystine
has_exact_synonym: L-cystine
has_obo_namespace: chebi_ontology
has_related_synonym: (R,R)-3,3'-dithiobis(2-aminopropanoic acid)
has_related_synonym: (R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)
has_related_synonym: 3,3'-Dithiobis-L-alanine
has_related_synonym: E921
has_related_synonym: L-Dicysteine
has_related_synonym: L-alpha-Diamino-beta-dithiolactic acid
has_related_synonym: beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide
has_related_synonym: beta,beta'-dithiodialanine
has_related_synonym: bis(beta-amino-beta-carboxyethyl) disulfide
has_related_synonym: oxidized L-cysteine
id: CHEBI:16283
in_subset: 3 STAR

phytanic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39417
subclass of: CHEBI_62499
subclass of: Restriction
  on property: has functional parent
  some values from: hexadecanoic acid
definition: A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15.
imported from: chebi.owl
formula: C20H40O2
inchi: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
inchikey: RLCKHJSFHOZMDR-UHFFFAOYSA-N
mass: 312.53040
monoisotopicmass: 312.303
smiles: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
has_alternative_id: CHEBI:26111
has_alternative_id: CHEBI:8189
database_cross_reference: Beilstein:1789963
database_cross_reference: CAS:14721-66-5
database_cross_reference: KEGG:C01607
database_cross_reference: LIPID_MAPS_instance:LMFA01020251
database_cross_reference: PMID:12187408
database_cross_reference: PMID:17956237
database_cross_reference: PMID:9819701
database_cross_reference: Reaxys:1789963
has_exact_synonym: 3,7,11,15-tetramethylhexadecanoic acid
has_exact_synonym: Phytanic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,7,11,15-Tetramethyl-hexadecansaeure
has_related_synonym: 3,7,11,15-tetramethyl hexadecanoic acid
has_related_synonym: 3,7,11,15-tetramethyl-hexadecanoic acid
id: CHEBI:16285
in_subset: 3 STAR

D-tryptophan
type: Class
subclass of: D-alpha-amino acid
subclass of: tryptophan
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-tryptophan
definition: The D-enantiomer of tryptophan.
imported from: chebi.owl
formula: C11H12N2O2
inchi: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
inchikey: QIVBCDIJIAJPQS-SECBINFHSA-N
mass: 204.22526
monoisotopicmass: 204.090
smiles: N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
has_alternative_id: CHEBI:13028
has_alternative_id: CHEBI:21110
has_alternative_id: CHEBI:42157
has_alternative_id: CHEBI:42206
has_alternative_id: CHEBI:42235
has_alternative_id: CHEBI:42297
has_alternative_id: CHEBI:4257
database_cross_reference: Beilstein:86198
database_cross_reference: CAS:153-94-6
database_cross_reference: DrugBank:DB03225
database_cross_reference: Gmelin:83743
database_cross_reference: HMDB:HMDB0013609
database_cross_reference: KEGG:C00525
database_cross_reference: MetaCyc:D-TRYPTOPHAN
database_cross_reference: PDBeChem:DTR
database_cross_reference: PMID:21560237
database_cross_reference: PMID:22156410
database_cross_reference: PMID:22336999
database_cross_reference: PMID:24097941
database_cross_reference: Reaxys:86198
database_cross_reference: YMDB:YMDB00998
has_exact_synonym: D-TRYPTOPHAN
has_exact_synonym: D-Tryptophan
has_exact_synonym: D-tryptophan
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
has_related_synonym: (R)-tryptophan
has_related_synonym: DTR
id: CHEBI:16296
in_subset: 3 STAR

nitrite
type: Class
subclass of: CHEBI_33458
subclass of: CHEBI_62764
subclass of: CHEBI_79389
definition: The nitrogen oxoanion formed by loss of a proton from nitrous acid.
imported from: chebi.owl
formula: NO2
inchi: InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
inchikey: IOVCWXUNBOPUCH-UHFFFAOYSA-M
mass: 46.00554
monoisotopicmass: 45.993
smiles: [O-]N=O
has_alternative_id: CHEBI:14658
has_alternative_id: CHEBI:44396
has_alternative_id: CHEBI:7585
database_cross_reference: CAS:14797-65-0
database_cross_reference: Gmelin:977
database_cross_reference: KEGG:C00088
database_cross_reference: PDBeChem:NO2
database_cross_reference: Wikipedia:Nitrite
has_exact_synonym: Nitrite
has_exact_synonym: dioxidonitrate(1-)
has_exact_synonym: dioxonitrate(1-)
has_exact_synonym: dioxonitrate(III)
has_exact_synonym: nitrite
has_obo_namespace: chebi_ontology
has_related_synonym: NITRITE ION
has_related_synonym: NO2
has_related_synonym: NO2(-)
has_related_synonym: Nitrit
has_related_synonym: [NO2](-)
has_related_synonym: nitrite anion
has_related_synonym: nitrite(1-)
has_related_synonym: nitrous acid, ion(1-)
id: CHEBI:16301
in_subset: 3 STAR

cob(II)alamin
type: Class
subclass of: cobalamin
definition: A cobalamin in which the central cobalt atom has an oxidation state of +2.
imported from: chebi.owl
formula: C62H88CoN13O14P
inchikey: ASARMUCNOOHMLO-DSRCUDDDSA-L
mass: 1329.34780
monoisotopicmass: 1328.564
has_alternative_id: CHEBI:14005
has_alternative_id: CHEBI:23330
has_alternative_id: CHEBI:3786
database_cross_reference: CAS:14463-33-3
database_cross_reference: COMe:MOL000033
database_cross_reference: Gmelin:1243558
database_cross_reference: KEGG:C00541
has_exact_synonym: Cob(II)alamin
has_exact_synonym: cob(II)alamin
has_obo_namespace: chebi_ontology
has_related_synonym: Vitamin B12r
has_related_synonym: vitamin B-12r
id: CHEBI:16304
in_subset: 3 STAR

D-proline
type: Class
subclass of: D-alpha-amino acid
subclass of: proline
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-proline
definition: The D-enantiomer of proline.
imported from: chebi.owl
formula: C5H9NO2
inchi: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
inchikey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
mass: 115.13050
monoisotopicmass: 115.063
smiles: OC(=O)[C@H]1CCCN1
has_alternative_id: CHEBI:13008
has_alternative_id: CHEBI:21070
has_alternative_id: CHEBI:42012
has_alternative_id: CHEBI:42129
has_alternative_id: CHEBI:42213
has_alternative_id: CHEBI:4226
has_alternative_id: CHEBI:45156
database_cross_reference: Beilstein:80811
database_cross_reference: CAS:344-25-2
database_cross_reference: DrugBank:DB02853
database_cross_reference: Gmelin:833984
database_cross_reference: HMDB:HMDB0003411
database_cross_reference: KEGG:C00763
database_cross_reference: MetaCyc:D-PROLINE
database_cross_reference: PDBeChem:DPR
database_cross_reference: PMID:19023642
database_cross_reference: PMID:20023020
database_cross_reference: PMID:20959625
database_cross_reference: PMID:21374575
database_cross_reference: PMID:21563681
database_cross_reference: PMID:22475019
database_cross_reference: PMID:22479580
database_cross_reference: Reaxys:80811
database_cross_reference: Wikipedia:D-proline
has_exact_synonym: D-PROLINE
has_exact_synonym: D-Proline
has_exact_synonym: D-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-pyrrolidine-2-carboxylic acid
has_related_synonym: (R)-2-Carboxypyrrolidine
has_related_synonym: (R)-pyrrolidine-2-carboxylic acid
has_related_synonym: D-Prolin
has_related_synonym: DPR
id: CHEBI:16313
in_subset: 3 STAR

4-nitrocatechol
type: Class
subclass of: CHEBI_33566
subclass of: CHEBI_35716
definition: A member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol.
imported from: chebi.owl
formula: C6H5NO4
inchi: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
inchikey: XJNPNXSISMKQEX-UHFFFAOYSA-N
mass: 155.108
monoisotopicmass: 155.022
smiles: C1(=CC=C(C=C1O)[N+]([O-])=O)O
has_alternative_id: CHEBI:12033
has_alternative_id: CHEBI:1912
has_alternative_id: CHEBI:20456
has_alternative_id: CHEBI:40103
database_cross_reference: CAS:3316-09-4
database_cross_reference: DrugBank:DB03407
database_cross_reference: HMDB:HMDB0002916
database_cross_reference: KEGG:C02235
database_cross_reference: MetaCyc:CPD-158
database_cross_reference: PDBeChem:4NC
database_cross_reference: PMID:14993710
database_cross_reference: PMID:20854995
database_cross_reference: PMID:8214571
database_cross_reference: PMID:8267647
database_cross_reference: Reaxys:1867508
database_cross_reference: UM-BBD_compID:c0263
has_exact_synonym: 4-Nitrocatechol
has_exact_synonym: 4-nitrobenzene-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Dihydroxy-4-nitrobenzene
has_related_synonym: 4-Nitropyrocatechol
id: CHEBI:16318
in_subset: 3 STAR

2-acetamido-5-oxopentanoic acid
type: Class
subclass of: acetamides
subclass of: aldehydic acid
definition: A glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group.
imported from: chebi.owl
formula: C7H11NO4
inchi: InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
inchikey: BCPSFKBPHHBDAI-LURJTMIESA-N
mass: 173.16658
monoisotopicmass: 173.069
smiles: CC(=O)N[C@@H](CCC=O)C(O)=O
has_alternative_id: CHEBI:11493
has_alternative_id: CHEBI:12461
has_alternative_id: CHEBI:12577
has_alternative_id: CHEBI:21551
has_alternative_id: CHEBI:7152
database_cross_reference: KEGG:C01250
has_exact_synonym: (2S)-2-acetamido-5-oxopentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-acetamido-5-oxovaleric acid
has_related_synonym: N-Acetyl-L-glutamate 5-semialdehyde
has_related_synonym: N-acetyl-5-oxo-L-norvaline
id: CHEBI:16319
in_subset: 3 STAR

rifamycin O
type: Class
subclass of: rifamycins
imported from: chebi.owl
formula: C39H47NO14
inchi: InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
inchikey: RAFHKEAPVIWLJC-KQOHHTLASA-N
mass: 753.78882
monoisotopicmass: 753.300
has_alternative_id: CHEBI:15054
has_alternative_id: CHEBI:26579
has_alternative_id: CHEBI:8860
database_cross_reference: CAS:14487-05-9
database_cross_reference: KEGG:C01849
database_cross_reference: KNApSAcK:C00018712
database_cross_reference: LIPID_MAPS_instance:LMPK05000004
has_exact_synonym: (2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate
has_exact_synonym: Rifamycin O
has_exact_synonym: rifamycin O
has_obo_namespace: chebi_ontology
has_related_synonym: Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone
id: CHEBI:16324
in_subset: 3 STAR

alpha-D-hexose 1-phosphate
type: Class
subclass of: aldohexose phosphate
imported from: chebi.owl
has_alternative_id: CHEBI:10255
has_alternative_id: CHEBI:12326
has_alternative_id: CHEBI:22398
database_cross_reference: KEGG:C01171
has_exact_synonym: alpha-D-Hexose 1-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-hexose 1-phosphates
id: CHEBI:16326
in_subset: 3 STAR

adenosine
type: Class
subclass of: adenosines
subclass of: Restriction
  on property: has functional parent
  some values from: adenine
definition: A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond.
imported from: chebi.owl
formula: C10H13N5O4
inchi: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
inchikey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
mass: 267.24152
monoisotopicmass: 267.097
has_alternative_id: CHEBI:13734
has_alternative_id: CHEBI:22237
has_alternative_id: CHEBI:2472
has_alternative_id: CHEBI:40558
has_alternative_id: CHEBI:40825
has_alternative_id: CHEBI:40906
database_cross_reference: Beilstein:93029
database_cross_reference: CAS:58-61-7
database_cross_reference: DrugBank:DB00640
database_cross_reference: Drug_Central:90
database_cross_reference: ECMDB:ECMDB00050
database_cross_reference: Gmelin:53385
database_cross_reference: HMDB:HMDB0000050
database_cross_reference: KEGG:C00212
database_cross_reference: KEGG:D00045
database_cross_reference: KNApSAcK:C00007444
database_cross_reference: LINCS:LSM-28568
database_cross_reference: MetaCyc:ADENOSINE
database_cross_reference: PDBeChem:ADN
database_cross_reference: PMID:11213237
database_cross_reference: PMID:11820865
database_cross_reference: PMID:11978011
database_cross_reference: PMID:16183671
database_cross_reference: PMID:16917093
database_cross_reference: PMID:17190852
database_cross_reference: PMID:18000974
database_cross_reference: PMID:323854
database_cross_reference: Reaxys:93029
database_cross_reference: Wikipedia:Adenosine
database_cross_reference: YMDB:YMDB00058
has_exact_synonym: ADENOSINE
has_exact_synonym: Adenosine
has_exact_synonym: adenosine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
has_related_synonym: 6-Amino-9-beta-D-ribofuranosyl-9H-purine
has_related_synonym: 9-beta-D-Ribofuranosidoadenine
has_related_synonym: 9-beta-D-Ribofuranosyl-9H-purin-6-amine
has_related_synonym: 9-beta-D-ribofuranosyl-9H-purin-6-amine
has_related_synonym: Ade-Rib
has_related_synonym: Adenine Deoxyribonucleoside
has_related_synonym: Adenocard
has_related_synonym: Adenocor
has_related_synonym: Adenoscan
has_related_synonym: Adenosin
has_related_synonym: Adenyldeoxyriboside
has_related_synonym: Ado
has_related_synonym: Deoxyadenosine
has_related_synonym: Desoxyadenosine
has_related_synonym: beta-D-Adenosine
id: CHEBI:16335
in_subset: 3 STAR

hyaluronic acid
type: Class
subclass of: CHEBI_37395
subclass of: CHEBI_72813
definition: A mucopolysaccharide composed of N-acetylglucosamine and glucuronic acid subunits. It is found in the connective tissues of vertebrates.
imported from: chebi.owl
formula: (C14H21NO12)n
mass: 395.31608
has_alternative_id: CHEBI:14412
has_alternative_id: CHEBI:24622
has_alternative_id: CHEBI:24623
has_alternative_id: CHEBI:5772
database_cross_reference: Beilstein:8538277
database_cross_reference: CAS:9004-61-9
database_cross_reference: HMDB:HMDB0010366
database_cross_reference: KEGG:C00518
database_cross_reference: KEGG:D08043
database_cross_reference: KEGG:G10505
database_cross_reference: PMID:11122186
database_cross_reference: PMID:18056362
database_cross_reference: PMID:18290544
database_cross_reference: Reaxys:8187837
database_cross_reference: Wikipedia:Hyaluronan
has_exact_synonym: Hyaluronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Hyaluronsaeure
has_related_synonym: [beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n
has_related_synonym: [beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n
has_related_synonym: acide hyaluronique
has_related_synonym: acido hialuronico
has_related_synonym: hyaluronan
id: CHEBI:16336
in_subset: 3 STAR

phosphatidic acid
type: Class
subclass of: CHEBI_37739
definition: A derivative of glycerol in which one hydroxy group, commonly but not necessarily primary, is esterified with phosphoric acid and the other two are esterified with fatty acids.
imported from: chebi.owl
formula: C5H7O8PR2
mass: 226.07800
monoisotopicmass: 225.988
smiles: OP(O)(=O)OCC(COC([*])=O)OC([*])=O
has_alternative_id: CHEBI:14795
has_alternative_id: CHEBI:26023
has_alternative_id: CHEBI:8122
database_cross_reference: KEGG:C00416
has_exact_synonym: Phosphatidic acid
has_exact_synonym: phosphatidic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Diacyl-sn-glycerol 3-phosphate
has_related_synonym: 3-sn-Phosphatidate
has_related_synonym: Phosphatidate
has_related_synonym: phosphatidic acids
id: CHEBI:16337
in_subset: 3 STAR

3-sulfino-L-alanine
type: Class
subclass of: CHEBI_37783
subclass of: CHEBI_47910
definition: The organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine.
imported from: chebi.owl
formula: C3H7NO4S
inchi: InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
inchikey: ADVPTQAUNPRNPO-REOHCLBHSA-N
mass: 153.15802
monoisotopicmass: 153.010
smiles: N[C@@H](CS(O)=O)C(O)=O
has_alternative_id: CHEBI:11888
has_alternative_id: CHEBI:11889
has_alternative_id: CHEBI:1664
has_alternative_id: CHEBI:21271
has_alternative_id: CHEBI:41618
has_alternative_id: CHEBI:8973
database_cross_reference: CAS:1115-65-7
database_cross_reference: DrugBank:DB02153
database_cross_reference: HMDB:HMDB0000996
database_cross_reference: KEGG:C00606
database_cross_reference: PDBeChem:CSD
database_cross_reference: PMID:18559081
database_cross_reference: PMID:19885389
database_cross_reference: PMID:7978266
database_cross_reference: Reaxys:1724100
database_cross_reference: Wikipedia:Cysteine_sulfinic_acid
has_exact_synonym: 3-Sulfino-L-alanine
has_exact_synonym: 3-sulfino-L-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-sulfinopropanoic acid
has_related_synonym: 3-SULFINOALANINE
has_related_synonym: 3-Sulfinoalanine
has_related_synonym: 3-Sulphino-L-alanine
has_related_synonym: L-Cysteinesulfinic acid
id: CHEBI:16345
in_subset: 3 STAR

(R)-carnitine
type: Class
subclass of: carnitine
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-carnitine
definition: The (R)-enantiomer of carnitine.
imported from: chebi.owl
formula: C7H15NO3
inchi: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
inchikey: PHIQHXFUZVPYII-ZCFIWIBFSA-N
mass: 161.19894
monoisotopicmass: 161.105
smiles: C[N+](C)(C)C[C@H](O)CC([O-])=O
has_alternative_id: CHEBI:13091
has_alternative_id: CHEBI:21256
has_alternative_id: CHEBI:6202
database_cross_reference: Beilstein:4292315
database_cross_reference: Beilstein:5732837
database_cross_reference: CAS:541-15-1
database_cross_reference: DrugBank:DB00583
database_cross_reference: Drug_Central:513
database_cross_reference: Gmelin:1782973
database_cross_reference: HMDB:HMDB0000062
database_cross_reference: KEGG:C00318
database_cross_reference: KEGG:D02176
database_cross_reference: MetaCyc:CARNITINE
database_cross_reference: PDBeChem:152
has_exact_synonym: (3R)-3-hydroxy-4-(trimethylammonio)butanoate
has_exact_synonym: (R)-Carnitine
has_exact_synonym: (R)-carnitine
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-Carnitine
has_related_synonym: (-)-L-Carnitine
has_related_synonym: 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt
has_related_synonym: Carnicor
has_related_synonym: Carnitene
has_related_synonym: Carnitine
has_related_synonym: Carnitor
has_related_synonym: L-Carnitine
has_related_synonym: Levocarnitine
has_related_synonym: Vitamin BT
id: CHEBI:16347
in_subset: 3 STAR

L-citrulline
type: Class
subclass of: citrulline
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_49007
definition: The L-enantiomer of citrulline.
imported from: chebi.owl
formula: C6H13N3O3
inchi: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
inchikey: RHGKLRLOHDJJDR-BYPYZUCNSA-N
mass: 175.18584
monoisotopicmass: 175.096
smiles: N[C@@H](CCCNC(N)=O)C(O)=O
has_alternative_id: CHEBI:13092
has_alternative_id: CHEBI:21257
has_alternative_id: CHEBI:41489
has_alternative_id: CHEBI:6203
database_cross_reference: Beilstein:1725416
database_cross_reference: Beilstein:6055157
database_cross_reference: CAS:372-75-8
database_cross_reference: DrugBank:DB00155
database_cross_reference: Drug_Central:3103
database_cross_reference: ECMDB:ECMDB00904
database_cross_reference: Gmelin:774677
database_cross_reference: HMDB:HMDB0000904
database_cross_reference: KEGG:C00327
database_cross_reference: KEGG:D07706
database_cross_reference: KNApSAcK:C00001348
database_cross_reference: MetaCyc:L-CITRULLINE
database_cross_reference: PDBeChem:CIR
database_cross_reference: PMID:11862757
database_cross_reference: PMID:17190852
database_cross_reference: PMID:18022291
database_cross_reference: PMID:19173225
database_cross_reference: PMID:21067832
database_cross_reference: PMID:21915076
database_cross_reference: PMID:21955999
database_cross_reference: PMID:22119809
database_cross_reference: PMID:22345866
database_cross_reference: PMID:22348173
database_cross_reference: PMID:22387109
database_cross_reference: PMID:22388927
database_cross_reference: PMID:22402328
database_cross_reference: PMID:22402472
database_cross_reference: PMID:22512552
database_cross_reference: Reaxys:1725416
database_cross_reference: Wikipedia:Citrulline
database_cross_reference: YMDB:YMDB00060
has_exact_synonym: (2S)-2-amino-5-(carbamoylamino)pentanoic acid
has_exact_synonym: L-Citrulline
has_exact_synonym: L-citrulline
has_exact_synonym: N(5)-carbamoyl-L-ornithine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-Amino-5-ureidopentanoic acid
has_related_synonym: 2-Amino-5-ureidovaleric acid
has_related_synonym: CITRULLINE
has_related_synonym: Cit
has_related_synonym: Citrulline
has_related_synonym: L-2-Amino-5-ureidovaleric acid
has_related_synonym: N(5)-(aminocarbonyl)-L-ornithine
has_related_synonym: N(delta)-carbamylornithine
has_related_synonym: N5-(Aminocarbonyl)ornithine
has_related_synonym: N5-carbamoylornithine
has_related_synonym: alpha-amino-delta-ureidovaleric acid
has_related_synonym: delta-ureidonorvaline
id: CHEBI:16349
in_subset: 3 STAR

N-methylhydantoin
type: Class
subclass of: CHEBI_55370
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: hydantoin
definition: A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin.
imported from: chebi.owl
formula: C4H6N2O2
inchi: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
inchikey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
mass: 114.10272
monoisotopicmass: 114.043
smiles: CN1CC(=O)NC1=O
has_alternative_id: CHEBI:12520
has_alternative_id: CHEBI:12521
has_alternative_id: CHEBI:21769
has_alternative_id: CHEBI:7318
database_cross_reference: CAS:616-04-6
database_cross_reference: HMDB:HMDB0003646
database_cross_reference: KEGG:C02565
database_cross_reference: MetaCyc:N-METHYLHYDANTOIN
database_cross_reference: PMID:15533691
database_cross_reference: PMID:3196760
database_cross_reference: PMID:8287520
database_cross_reference: Reaxys:112062
has_exact_synonym: 1-methylimidazolidine-2,4-dione
has_exact_synonym: N-Methylhydantoin
has_exact_synonym: N-methylhydantoin
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Methylhydantoin
has_related_synonym: Dioxy-creatinine
has_related_synonym: N-Methylimidazolidine-2,4-dione
id: CHEBI:16354
in_subset: 3 STAR

menaquinone
type: Class
subclass of: menaquinones
definition: Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position.
imported from: chebi.owl
formula: (C5H8)nC11H8O2
has_alternative_id: CHEBI:14582
has_alternative_id: CHEBI:25184
has_alternative_id: CHEBI:6749
database_cross_reference: CAS:11032-49-8
database_cross_reference: KEGG:C00828
database_cross_reference: Wikipedia:Vitamin_K2
has_exact_synonym: Menaquinone
has_obo_namespace: chebi_ontology
has_related_synonym: Menatetrenone
has_related_synonym: a menaquinone
has_related_synonym: vitamin K2
id: CHEBI:16374
in_subset: 3 STAR

D-cysteine
type: Class
subclass of: cysteine
subclass of: D-alpha-amino acid
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32451
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-cysteine
definition: An optically active form of cysteine having D-configuration.
imported from: chebi.owl
formula: C3H7NO2S
inchi: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
inchikey: XUJNEKJLAYXESH-UWTATZPHSA-N
mass: 121.15922
monoisotopicmass: 121.020
smiles: N[C@H](CS)C(O)=O
has_alternative_id: CHEBI:12919
has_alternative_id: CHEBI:20921
has_alternative_id: CHEBI:4111
has_alternative_id: CHEBI:41887
database_cross_reference: Beilstein:1721407
database_cross_reference: CAS:921-01-7
database_cross_reference: DrugBank:DB03201
database_cross_reference: ECMDB:ECMDB03417
database_cross_reference: Gmelin:363236
database_cross_reference: HMDB:HMDB0003417
database_cross_reference: KEGG:C00793
database_cross_reference: KNApSAcK:C00007323
database_cross_reference: PDBeChem:DCY
database_cross_reference: PMID:13761469
database_cross_reference: PMID:23340406
database_cross_reference: PMID:24800864
database_cross_reference: Reaxys:1721407
database_cross_reference: YMDB:YMDB00913
has_exact_synonym: D-CYSTEINE
has_exact_synonym: D-Cysteine
has_exact_synonym: D-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-3-mercaptopropanoic acid
has_related_synonym: (2S)-2-amino-3-sulfanylpropanoic acid
has_related_synonym: (S)-2-amino-3-mercaptopropanoic acid
has_related_synonym: D-Amino-3-mercaptopropionic acid
has_related_synonym: D-Cystein
has_related_synonym: D-Zystein
has_related_synonym: DCY
id: CHEBI:16375
in_subset: 3 STAR

threo-3-methyl-L-aspartate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_58724
imported from: chebi.owl
formula: C5H7NO4
inchi: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1
inchikey: LXRUAYBIUSUULX-HRFVKAFMSA-L
mass: 145.11342
monoisotopicmass: 145.038
smiles: C[C@@H]([C@H](N)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:13066
has_alternative_id: CHEBI:21399
has_exact_synonym: (2S,3S)-2-amino-3-methylbutanedioate
has_exact_synonym: (3S)-3-methyl-L-aspartate
has_obo_namespace: chebi_ontology
has_related_synonym: L-threo-3-methylaspartate
id: CHEBI:16378
in_subset: 3 STAR

iodide
type: Class
subclass of: halide anion
subclass of: CHEBI_36897
imported from: chebi.owl
formula: I
inchi: InChI=1S/HI/h1H/p-1
inchikey: XMBWDFGMSWQBCA-UHFFFAOYSA-M
mass: 126.90447
monoisotopicmass: 126.904
smiles: [I-]
has_alternative_id: CHEBI:14460
has_alternative_id: CHEBI:49698
has_alternative_id: CHEBI:5946
database_cross_reference: Beilstein:3587184
database_cross_reference: CAS:20461-54-5
database_cross_reference: Gmelin:14912
database_cross_reference: KEGG:C00708
database_cross_reference: PDBeChem:IOD
has_exact_synonym: Iodide
has_exact_synonym: iodide
has_exact_synonym: iodide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: I(-)
has_related_synonym: I-
has_related_synonym: IODIDE ION
has_related_synonym: iodine anion
id: CHEBI:16382
in_subset: 3 STAR

cis-aconitate(3-)
type: Class
subclass of: aconitate(3-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32805
definition: An aconitate(3-) that is the conjugate base of cis-aconitic acid.
imported from: chebi.owl
formula: C6H3O6
inchi: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
inchikey: GTZCVFVGUGFEME-IWQZZHSRSA-K
mass: 171.08442
monoisotopicmass: 170.993
smiles: [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12798
has_alternative_id: CHEBI:23306
database_cross_reference: Gmelin:329168
database_cross_reference: KEGG:C00417
database_cross_reference: MetaCyc:CIS-ACONITATE
has_exact_synonym: (1Z)-prop-1-ene-1,2,3-tricarboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: cis-aconitate
id: CHEBI:16383
in_subset: 3 STAR

organic sulfide
type: Class
subclass of: sulfur molecular entity
subclass of: CHEBI_33261
definition: Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers.
imported from: chebi.owl
formula: SR2
monoisotopicmass: 31.972
has_alternative_id: CHEBI:13694
has_alternative_id: CHEBI:26960
has_alternative_id: CHEBI:9340
database_cross_reference: KEGG:C00297
has_exact_synonym: sulfides
has_obo_namespace: chebi_ontology
has_related_synonym: RSR
has_related_synonym: Sulfide
has_related_synonym: Thioether
has_related_synonym: organic sulfides
has_related_synonym: thioether
has_related_synonym: thioethers
id: CHEBI:16385
in_subset: 3 STAR

N-methylanthranilic acid
type: Class
subclass of: CHEBI_33856
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36557
definition: An aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group.
imported from: chebi.owl
formula: C8H9NO2
inchi: InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
inchikey: WVMBPWMAQDVZCM-UHFFFAOYSA-N
mass: 151.16260
monoisotopicmass: 151.063
smiles: CNc1ccccc1C(O)=O
has_alternative_id: CHEBI:7313
database_cross_reference: Beilstein:2208135
database_cross_reference: CAS:119-68-6
database_cross_reference: HMDB:HMDB0032609
database_cross_reference: KEGG:C03005
database_cross_reference: LINCS:LSM-20003
database_cross_reference: PMID:14267380
database_cross_reference: PMID:17404973
database_cross_reference: PMID:17404992
database_cross_reference: Reaxys:2208135
has_exact_synonym: 2-(methylamino)benzoic acid
has_exact_synonym: N-Methylanthranilic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(Methylamino)benzoic acid
has_related_synonym: N-Methyl-2-aminobenzoic acid
has_related_synonym: N-Methyl-o-aminobenzoic acid
has_related_synonym: o-(Methylamino)benzoic acid
id: CHEBI:16394
in_subset: 3 STAR

formamide
type: Class
subclass of: formamides
subclass of: monocarboxylic acid amide
subclass of: CHEBI_64708
subclass of: Restriction
  on property: has functional parent
  some values from: formic acid
definition: The simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes.
imported from: chebi.owl
formula: CH3NO
inchi: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
inchikey: ZHNUHDYFZUAESO-UHFFFAOYSA-N
mass: 45.04066
monoisotopicmass: 45.021
smiles: [H]C(N)=O
has_alternative_id: CHEBI:14275
has_alternative_id: CHEBI:24078
has_alternative_id: CHEBI:40895
has_alternative_id: CHEBI:5143
database_cross_reference: Beilstein:505995
database_cross_reference: CAS:75-12-7
database_cross_reference: Gmelin:824
database_cross_reference: HMDB:HMDB0001536
database_cross_reference: KEGG:C00488
database_cross_reference: MetaCyc:FORMAMIDE
database_cross_reference: PDBeChem:ARF
database_cross_reference: PMID:11282235
database_cross_reference: PMID:11545392
database_cross_reference: PMID:12115814
database_cross_reference: PMID:14750843
database_cross_reference: PMID:15082074
database_cross_reference: PMID:17184725
database_cross_reference: PMID:19334838
database_cross_reference: PMID:21215846
database_cross_reference: PMID:21229996
database_cross_reference: PMID:21573300
database_cross_reference: PMID:21647491
database_cross_reference: PMID:21647492
database_cross_reference: PMID:21769603
database_cross_reference: PMID:21932847
database_cross_reference: Reaxys:505995
database_cross_reference: UM-BBD_compID:c0796
database_cross_reference: Wikipedia:Formamide
has_exact_synonym: FORMAMIDE
has_exact_synonym: Formamide
has_exact_synonym: formamide
has_obo_namespace: chebi_ontology
has_related_synonym: Ameisensaeureamid
has_related_synonym: Formamid
has_related_synonym: Methanamid
has_related_synonym: Methanamide
has_related_synonym: carbamaldehyde
has_related_synonym: formimidic acid
id: CHEBI:16397
in_subset: 3 STAR

D-threonine
type: Class
subclass of: D-alpha-amino acid
subclass of: threonine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-threonine
definition: An optically active form of threonine having D-configuration.
imported from: chebi.owl
formula: C4H9NO3
inchi: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
inchikey: AYFVYJQAPQTCCC-STHAYSLISA-N
mass: 119.11920
monoisotopicmass: 119.058
smiles: C[C@H](O)[C@@H](N)C(O)=O
has_alternative_id: CHEBI:13027
has_alternative_id: CHEBI:21107
has_alternative_id: CHEBI:42146
has_alternative_id: CHEBI:42196
has_alternative_id: CHEBI:42224
has_alternative_id: CHEBI:4254
has_alternative_id: CHEBI:45935
has_alternative_id: CHEBI:45990
database_cross_reference: Beilstein:1721643
database_cross_reference: Beilstein:4656043
database_cross_reference: CAS:632-20-2
database_cross_reference: DrugBank:DB03700
database_cross_reference: ECMDB:ECMDB21519
database_cross_reference: Gmelin:874136
database_cross_reference: HMDB:HMDB0013775
database_cross_reference: KEGG:C00820
database_cross_reference: PDBeChem:DTH
database_cross_reference: PMID:15375647
database_cross_reference: PMID:17081141
database_cross_reference: PMID:22176976
database_cross_reference: Reaxys:1721643
database_cross_reference: YMDB:YMDB00802
has_exact_synonym: D-THREONINE
has_exact_synonym: D-Threonine
has_exact_synonym: D-threonine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S)-2-amino-3-hydroxybutanoic acid
has_related_synonym: D-2-Amino-3-hydroxybutyric acid
has_related_synonym: D-Threonin
has_related_synonym: DTH
id: CHEBI:16398
in_subset: 3 STAR

6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose
type: Class
subclass of: glycosylglucose
imported from: chebi.owl
formula: C11H20O10
inchi: InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
inchikey: QYNRIDLOTGRNML-IGQSMMPPSA-N
mass: 312.27050
monoisotopicmass: 312.106
has_alternative_id: CHEBI:12199
has_alternative_id: CHEBI:2219
database_cross_reference: KEGG:C11535
database_cross_reference: KEGG:G00322
has_exact_synonym: 6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose
has_exact_synonym: beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose
has_related_synonym: beta-Primeverose
id: CHEBI:16405
in_subset: 3 STAR

5'-acylphosphoadenosine
type: Class
subclass of: CHEBI_37096
imported from: chebi.owl
has_alternative_id: CHEBI:12058
has_alternative_id: CHEBI:1952
has_alternative_id: CHEBI:20492
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-acylphosphoadenosines
id: CHEBI:16406
in_subset: 3 STAR

pyridoxamine
type: Class
subclass of: vitamin B6
subclass of: CHEBI_38182
subclass of: CHEBI_38196
subclass of: CHEBI_38198
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy.
imported from: chebi.owl
formula: C8H12N2O2
inchi: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
inchikey: NHZMQXZHNVQTQA-UHFFFAOYSA-N
mass: 168.19316
monoisotopicmass: 168.090
smiles: Cc1ncc(CO)c(CN)c1O
has_alternative_id: CHEBI:14978
has_alternative_id: CHEBI:26426
has_alternative_id: CHEBI:45228
has_alternative_id: CHEBI:8669
database_cross_reference: Beilstein:6993
database_cross_reference: CAS:85-87-0
database_cross_reference: Gmelin:774473
database_cross_reference: HMDB:HMDB0001431
database_cross_reference: KEGG:C00534
database_cross_reference: KNApSAcK:C00007504
database_cross_reference: MetaCyc:PYRIDOXAMINE
database_cross_reference: PDBeChem:PXM
database_cross_reference: PMID:18434162
database_cross_reference: PMID:23504149
database_cross_reference: PMID:23841818
database_cross_reference: PMID:24094054
database_cross_reference: PMID:2580028
database_cross_reference: Reaxys:6993
database_cross_reference: Wikipedia:Pyridoxamine
has_exact_synonym: 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
has_exact_synonym: Pyridoxamine
has_obo_namespace: chebi_ontology
has_related_synonym: 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL
has_related_synonym: PM
id: CHEBI:16410
in_subset: 3 STAR

indole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: indole-3-acetate
definition: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group.
imported from: chebi.owl
formula: C10H9NO2
inchi: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
inchikey: SEOVTRFCIGRIMH-UHFFFAOYSA-N
mass: 175.18400
monoisotopicmass: 175.063
smiles: OC(=O)Cc1c[nH]c2ccccc12
has_alternative_id: CHEBI:24802
has_alternative_id: CHEBI:5905
database_cross_reference: Beilstein:143358
database_cross_reference: CAS:87-51-4
database_cross_reference: DrugBank:DB07950
database_cross_reference: Gmelin:143197
database_cross_reference: HMDB:HMDB0000197
database_cross_reference: KEGG:C00954
database_cross_reference: KNApSAcK:C00000100
database_cross_reference: PDBeChem:IAC
database_cross_reference: PMID:13610897
database_cross_reference: PMID:23545355
database_cross_reference: PMID:24285754
database_cross_reference: Reaxys:143358
database_cross_reference: Wikipedia:Indole-3-acetic_acid
has_exact_synonym: 1H-indol-3-ylacetic acid
has_exact_synonym: Indole-3-acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (Indol-3-yl)acetate
has_related_synonym: (indol-3-yl)acetic acid
has_related_synonym: 2-(indol-3-yl)ethanoic acid
has_related_synonym: 3-Indolylessigsaeure
has_related_synonym: IAA
has_related_synonym: IES
has_related_synonym: Indoleacetic acid
has_related_synonym: heteroauxin
id: CHEBI:16411
in_subset: 3 STAR

lipopolysaccharide
type: Class
subclass of: CHEBI_35740
subclass of: CHEBI_65212
definition: Liposaccharide natural compounds consisting of a trisaccharide repeating unit (two heptose units and octulosonic acid) with oligosaccharide side chains and 3-hydroxytetradecanoic acid units (they are a major constituent of the cell walls of Gram-negative bacteria).
imported from: chebi.owl
has_alternative_id: CHEBI:14520
has_alternative_id: CHEBI:25062
has_alternative_id: CHEBI:6494
database_cross_reference: KEGG:C00338
database_cross_reference: PMID:15589368
database_cross_reference: PMID:24186868
database_cross_reference: PMID:24506665
database_cross_reference: PMID:24642373
database_cross_reference: PMID:24659348
has_exact_synonym: Lipopolysaccharide
has_obo_namespace: chebi_ontology
has_related_synonym: LPS
has_related_synonym: lipopolysaccharides
id: CHEBI:16412
in_subset: 3 STAR

L-valine
type: Class
subclass of: L-alpha-amino acid
subclass of: pyruvate family amino acid
subclass of: valine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-valine
definition: The L-enantiomer of valine.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
inchikey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
mass: 117.14638
monoisotopicmass: 117.079
smiles: CC(C)[C@H](N)C(O)=O
has_alternative_id: CHEBI:13186
has_alternative_id: CHEBI:21417
has_alternative_id: CHEBI:46282
has_alternative_id: CHEBI:46376
has_alternative_id: CHEBI:46418
has_alternative_id: CHEBI:46484
has_alternative_id: CHEBI:6321
database_cross_reference: Beilstein:1721136
database_cross_reference: CAS:72-18-4
database_cross_reference: DrugBank:DB00161
database_cross_reference: Drug_Central:4128
database_cross_reference: Gmelin:2827
database_cross_reference: HMDB:HMDB0000883
database_cross_reference: KEGG:C00183
database_cross_reference: KEGG:D00039
database_cross_reference: KNApSAcK:C00001398
database_cross_reference: MetaCyc:VAL
database_cross_reference: PDBeChem:VAL
database_cross_reference: PMID:14608070
database_cross_reference: PMID:17670823
database_cross_reference: PMID:21706252
database_cross_reference: PMID:22138982
database_cross_reference: PMID:22287678
database_cross_reference: PMID:22585822
database_cross_reference: Reaxys:1721136
database_cross_reference: Wikipedia:L-valine
has_exact_synonym: L-Valine
has_exact_synonym: L-valine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-3-methylbutanoic acid
has_related_synonym: (S)-valine
has_related_synonym: 2-Amino-3-methylbutyric acid
has_related_synonym: L-(+)-alpha-Aminoisovaleric acid
has_related_synonym: L-Valin
has_related_synonym: L-alpha-Amino-beta-methylbutyric acid
has_related_synonym: V
has_related_synonym: VALINE
has_related_synonym: Val
id: CHEBI:16414
in_subset: 3 STAR

triclosan
type: Class
subclass of: dichlorobenzene
subclass of: CHEBI_33853
subclass of: CHEBI_35618
subclass of: CHEBI_83403
subclass of: Restriction
  on property: has role
  some values from: fungicide
definition: 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.
imported from: chebi.owl
formula: C12H7Cl3O2
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
inchikey: XEFQLINVKFYRCS-UHFFFAOYSA-N
mass: 289.54200
monoisotopicmass: 287.951
smiles: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
has_alternative_id: CHEBI:29697
has_alternative_id: CHEBI:47700
database_cross_reference: Beilstein:2057142
database_cross_reference: CAS:3380-34-5
database_cross_reference: DrugBank:DB08604
database_cross_reference: Drug_Central:3631
database_cross_reference: KEGG:C12059
database_cross_reference: KEGG:D06226
database_cross_reference: LINCS:LSM-2929
database_cross_reference: PDBeChem:TCL
database_cross_reference: PMID:11418506
database_cross_reference: PMID:15269185
database_cross_reference: PMID:18837732
database_cross_reference: PMID:18937596
database_cross_reference: PMID:19388793
database_cross_reference: PMID:21094257
database_cross_reference: PMID:21166831
database_cross_reference: PMID:21833630
database_cross_reference: PMID:22105314
database_cross_reference: PMID:22561896
database_cross_reference: PMID:22746545
database_cross_reference: PMID:23146048
database_cross_reference: PMID:23161706
database_cross_reference: PMID:23192912
database_cross_reference: PMID:23282071
database_cross_reference: PMID:23313217
database_cross_reference: PMID:23320506
database_cross_reference: PMID:23368947
database_cross_reference: PMID:23435526
database_cross_reference: PMID:23561013
database_cross_reference: PMID:23592331
database_cross_reference: PMID:23614034
database_cross_reference: PMID:23648333
database_cross_reference: PMID:23791346
database_cross_reference: PMID:23831729
database_cross_reference: PMID:23890965
database_cross_reference: PMID:23927454
database_cross_reference: PMID:24079913
database_cross_reference: Patent:NL6401526
database_cross_reference: Patent:US3506720
database_cross_reference: Patent:US3629477
database_cross_reference: Reaxys:2057142
database_cross_reference: Wikipedia:Triclosan
has_exact_synonym: 5-chloro-2-(2,4-dichlorophenoxy)phenol
has_exact_synonym: Triclosan
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4,4'-Trichloro-2'-hydroxydiphenyl ether
has_related_synonym: 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol
has_related_synonym: triclosan
has_related_synonym: triclosanum
id: CHEBI:164200
in_subset: 3 STAR

CDP-choline
type: Class
subclass of: nucleotide-(amino alcohol)s
subclass of: CHEBI_36700
subclass of: Restriction
  on property: has functional parent
  some values from: CDP
definition: A member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes.
imported from: chebi.owl
formula: C14H26N4O11P2
inchikey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
mass: 488.32412
monoisotopicmass: 488.107
has_alternative_id: CHEBI:13268
has_alternative_id: CHEBI:20867
has_alternative_id: CHEBI:3268
has_alternative_id: CHEBI:41440
database_cross_reference: Beilstein:4170138
database_cross_reference: CAS:987-78-0
database_cross_reference: DrugBank:DB04290
database_cross_reference: Drug_Central:664
database_cross_reference: HMDB:HMDB0001413
database_cross_reference: KEGG:C00307
database_cross_reference: KEGG:D00057
database_cross_reference: KNApSAcK:C00007231
database_cross_reference: PDBeChem:CDC
database_cross_reference: PMID:10701532
database_cross_reference: PMID:10796523
database_cross_reference: PMID:8709678
database_cross_reference: Reaxys:4170138
database_cross_reference: Wikipedia:Citicoline
has_obo_namespace: chebi_ontology
has_related_synonym: CDP-colina
has_related_synonym: Citicoline
has_related_synonym: Cytidindiphosphocholin
has_related_synonym: Cytidine 5'-diphosphocholine
has_related_synonym: [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM
has_related_synonym: citicolina
has_related_synonym: citicolinum
has_related_synonym: citidin difosfato de colina
has_related_synonym: cyticholine
has_related_synonym: cytidine 5'-(choline diphosphate)
has_related_synonym: cytidine 5'-(cholinyl pyrophosphate)
has_related_synonym: cytidine 5'-diphosphoric choline
id: CHEBI:16436
in_subset: 3 STAR

D-tagatose
type: Class
subclass of: CHEBI_33954
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_78295
definition: The D-enantiomer of tagatose.
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:13023
has_alternative_id: CHEBI:21095
database_cross_reference: HMDB:HMDB0003418
database_cross_reference: PMID:17492284
database_cross_reference: PMID:24419630
database_cross_reference: PMID:24979201
database_cross_reference: PMID:9465271
database_cross_reference: Reaxys:1724555
has_exact_synonym: D-lyxo-hex-2-ulose
has_exact_synonym: D-tagatose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Tag
id: CHEBI:16443
in_subset: 3 STAR

N-acetyl-alpha-D-glucosamine 1-phosphate
type: Class
subclass of: CHEBI 7125
subclass of: Restriction
  on property: has functional parent
  some values from: alpha-D-glucosamine 1-phosphate
definition: A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C8H16NO9P
inchi: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
inchikey: FZLJPEPAYPUMMR-FMDGEEDCSA-N
mass: 301.18774
monoisotopicmass: 301.056
has_alternative_id: CHEBI:12443
has_alternative_id: CHEBI:12542
has_alternative_id: CHEBI:21573
has_alternative_id: CHEBI:42925
has_alternative_id: CHEBI:7163
database_cross_reference: Beilstein:39843
database_cross_reference: HMDB:HMDB0001367
database_cross_reference: KEGG:C04501
database_cross_reference: PDBeChem:GN1
database_cross_reference: PMID:12626405
database_cross_reference: PMID:18048019
database_cross_reference: Reaxys:39843
has_exact_synonym: 2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)
has_exact_synonym: N-Acetyl-alpha-D-glucosamine 1-phosphate
has_exact_synonym: N-acetyl-alpha-D-glucosamine 1-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(N-acetyl-alpha-D-glucosamine) phosphate
has_related_synonym: 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE
has_related_synonym: 2-N-acetylglucosamine 1-phosphate
has_related_synonym: 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
has_related_synonym: GlcNAc1alpha-phosphate
has_related_synonym: N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)
has_related_synonym: N-acetylglucosamine-1-phosphate
has_related_synonym: alpha-GlcNAc-(1->O)PO3H2
has_related_synonym: alpha-GlcNAc-1-P
id: CHEBI:16446
in_subset: 3 STAR

alanine
type: Class
subclass of: CHEBI_33704
subclass of: Restriction
  on property: has functional parent
  some values from: propionic acid
definition: An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
inchikey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N
mass: 89.09322
monoisotopicmass: 89.048
smiles: CC(N)C(O)=O
has_alternative_id: CHEBI:13748
has_alternative_id: CHEBI:22277
has_alternative_id: CHEBI:2539
database_cross_reference: Beilstein:635807
database_cross_reference: CAS:302-72-7
database_cross_reference: Drug_Central:4306
database_cross_reference: Gmelin:2449
database_cross_reference: KEGG:C01401
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:635807
database_cross_reference: Wikipedia:Alanine
has_exact_synonym: 2-aminopropanoic acid
has_exact_synonym: Alanine
has_exact_synonym: alanine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Aminopropanoic acid
has_related_synonym: 2-Aminopropionic acid
has_related_synonym: A
has_related_synonym: ALA
has_related_synonym: Alanin
has_related_synonym: alanina
id: CHEBI:16449
in_subset: 3 STAR

oxaloacetate(2-)
type: Class
subclass of: oxo dicarboxylic acid dianion
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: succinate(2-)
definition: A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid.
imported from: chebi.owl
formula: C4H2O5
inchi: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2
inchikey: KHPXUQMNIQBQEV-UHFFFAOYSA-L
mass: 130.05568
monoisotopicmass: 129.990
smiles: [O-]C(=O)CC(=O)C([O-])=O
has_alternative_id: CHEBI:12820
has_alternative_id: CHEBI:14703
has_alternative_id: CHEBI:24958
has_alternative_id: CHEBI:25731
database_cross_reference: Beilstein:3605372
database_cross_reference: CAS:149-63-3
database_cross_reference: Gmelin:1242579
database_cross_reference: KEGG:C00036
database_cross_reference: MetaCyc:OXALACETIC_ACID
database_cross_reference: PMID:19793063
database_cross_reference: PMID:21098488
database_cross_reference: PMID:21175886
database_cross_reference: PMID:21178163
database_cross_reference: PMID:21185899
database_cross_reference: PMID:21434608
database_cross_reference: PMID:21495723
database_cross_reference: PMID:21745184
database_cross_reference: Reaxys:3605372
has_exact_synonym: 2-oxobutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: oxalacetate
has_related_synonym: oxaloacetate
has_related_synonym: oxaloacetate dianion
has_related_synonym: oxobutanedioate
has_related_synonym: oxobutanedioic acid, ion(2-)
has_related_synonym: oxosuccinate
id: CHEBI:16452
in_subset: 3 STAR

polyprenol phosphate
type: Class
subclass of: prenol phosphate
subclass of: terpenyl phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: polyprenol
imported from: chebi.owl
formula: C5H11O4P(C5H8)n
has_alternative_id: CHEBI:14862
has_alternative_id: CHEBI:26202
has_alternative_id: CHEBI:8319
database_cross_reference: KEGG:C01048
has_obo_namespace: chebi_ontology
has_related_synonym: Polyprenyl phosphate
has_related_synonym: polyprenol phosphates
id: CHEBI:16460
in_subset: 3 STAR

salicyl alcohol
type: Class
subclass of: hydroxybenzyl alcohol
subclass of: CHEBI_33857
subclass of: Restriction
  on property: has functional parent
  some values from: phenol
definition: A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.
imported from: chebi.owl
formula: C7H8O2
inchi: InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
inchikey: CQRYARSYNCAZFO-UHFFFAOYSA-N
mass: 124.13722
monoisotopicmass: 124.052
smiles: OCc1ccccc1O
has_alternative_id: CHEBI:15059
has_alternative_id: CHEBI:26592
has_alternative_id: CHEBI:9004
has_alternative_id: CHEBI:974
database_cross_reference: CAS:90-01-7
database_cross_reference: KEGG:C02323
database_cross_reference: KEGG:D05790
database_cross_reference: LINCS:LSM-20004
database_cross_reference: PDBeChem:SA9
database_cross_reference: PMID:22770225
database_cross_reference: PMID:25010147
database_cross_reference: Reaxys:1907195
has_exact_synonym: 2-(hydroxymethyl)phenol
has_exact_synonym: Salicyl alcohol
has_exact_synonym: salicyl alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(Hydroxymethyl)phenol
has_related_synonym: 2-Hydroxybenzyl alcohol
has_related_synonym: Saligenin
id: CHEBI:16464
in_subset: 3 STAR

L-arginine
type: Class
subclass of: L-alpha-amino acid
subclass of: glutamine family amino acid
subclass of: arginine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_59163
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-arginine
definition: An L-alpha-amino acid that is the L-isomer of arginine.
imported from: chebi.owl
formula: C6H14N4O2
inchi: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
inchikey: ODKSFYDXXFIFQN-BYPYZUCNSA-N
mass: 174.20100
monoisotopicmass: 174.112
smiles: N[C@@H](CCCNC(N)=N)C(O)=O
has_alternative_id: CHEBI:13077
has_alternative_id: CHEBI:21235
has_alternative_id: CHEBI:42927
has_alternative_id: CHEBI:6185
database_cross_reference: Beilstein:1725413
database_cross_reference: CAS:74-79-3
database_cross_reference: DrugBank:DB00125
database_cross_reference: Drug_Central:1549
database_cross_reference: ECMDB:ECMDB00517
database_cross_reference: Gmelin:83283
database_cross_reference: HMDB:HMDB0000517
database_cross_reference: KEGG:C00062
database_cross_reference: KEGG:D02982
database_cross_reference: KNApSAcK:C00001340
database_cross_reference: MetaCyc:ARG
database_cross_reference: PDBeChem:ARG
database_cross_reference: PDBeChem:GND
database_cross_reference: PMID:10848923
database_cross_reference: PMID:11139824
database_cross_reference: PMID:11300497
database_cross_reference: PMID:11898853
database_cross_reference: PMID:12812828
database_cross_reference: PMID:15016745
database_cross_reference: PMID:15465805
database_cross_reference: PMID:16056256
database_cross_reference: PMID:16416365
database_cross_reference: PMID:17168727
database_cross_reference: PMID:17439666
database_cross_reference: PMID:19030957
database_cross_reference: PMID:21600268
database_cross_reference: PMID:21814794
database_cross_reference: PMID:22179117
database_cross_reference: PMID:22243793
database_cross_reference: PMID:22251130
database_cross_reference: PMID:22361732
database_cross_reference: PMID:22425811
database_cross_reference: PMID:22428068
database_cross_reference: PMID:22439203
database_cross_reference: PMID:22553931
database_cross_reference: PMID:22619480
database_cross_reference: PMID:22626826
database_cross_reference: PMID:22652429
database_cross_reference: PMID:22667467
database_cross_reference: PMID:22709481
database_cross_reference: PMID:8070089
database_cross_reference: Reaxys:1725413
database_cross_reference: Wikipedia:L-arginine
database_cross_reference: YMDB:YMDB00592
has_exact_synonym: L-Arginine
has_exact_synonym: L-arginine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-5-(carbamimidamido)pentanoic acid
has_related_synonym: (2S)-2-amino-5-guanidinopentanoic acid
has_related_synonym: (S)-2-Amino-5-guanidinovaleric acid
has_related_synonym: (S)-2-amino-5-guanidinopentanoic acid
has_related_synonym: Arg
has_related_synonym: L-(+)-arginine
has_related_synonym: L-Arg
has_related_synonym: L-Arginin
has_related_synonym: R
has_related_synonym: arginine
id: CHEBI:16467
in_subset: 3 STAR

NADPH
type: Class
subclass of: NAD(P)H
subclass of: NADP
definition: NADPH is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent.
imported from: chebi.owl
formula: C21H30N7O17P3
inchikey: ACFIXJIJDZMPPO-NNYOXOHSSA-N
mass: 745.42116
monoisotopicmass: 745.091
has_alternative_id: CHEBI:13399
has_alternative_id: CHEBI:13400
has_alternative_id: CHEBI:21904
has_alternative_id: CHEBI:44286
has_alternative_id: CHEBI:7425
database_cross_reference: Beilstein:77911
database_cross_reference: CAS:53-57-6
database_cross_reference: COMe:MOL000028
database_cross_reference: ECMDB:ECMDB04111
database_cross_reference: HMDB:HMDB0000221
database_cross_reference: KEGG:C00005
database_cross_reference: KNApSAcK:C00019545
database_cross_reference: PDBeChem:NDP
database_cross_reference: PMID:16884311
database_cross_reference: PMID:17371809
database_cross_reference: PMID:8627598
database_cross_reference: YMDB:YMDB00426
has_exact_synonym: 2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
has_exact_synonym: NADPH
has_obo_namespace: chebi_ontology
has_related_synonym: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
has_related_synonym: Reduced nicotinamide adenine dinucleotide phosphate
has_related_synonym: TPNH
has_related_synonym: dihydronicotinamide-adenine dinucleotide phosphate
has_related_synonym: reduced nicotinamide-adenine dinucleotide phosphate
id: CHEBI:16474
in_subset: 3 STAR

streptomycin 6-phosphate
type: Class
subclass of: streptomycin phosphate
imported from: chebi.owl
formula: C21H40N7O15P
inchi: InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
inchikey: BWVNOTYEDMJNDA-TWBNDLJKSA-N
mass: 661.55424
monoisotopicmass: 661.232
has_alternative_id: CHEBI:15121
has_alternative_id: CHEBI:26786
has_alternative_id: CHEBI:9286
database_cross_reference: KEGG:C01138
has_exact_synonym: Streptomycin 6-phosphate
has_exact_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-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}
has_obo_namespace: chebi_ontology
id: CHEBI:16479
in_subset: 3 STAR

nitric oxide
type: Class
subclass of: reactive oxygen species
subclass of: CHEBI_35196
subclass of: CHEBI_36871
subclass of: CHEBI_62764
definition: A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom.
imported from: chebi.owl
formula: NO
inchi: InChI=1S/NO/c1-2
inchikey: MWUXSHHQAYIFBG-UHFFFAOYSA-N
mass: 30.00614
monoisotopicmass: 29.998
smiles: [N]=O
has_alternative_id: CHEBI:14657
has_alternative_id: CHEBI:25546
has_alternative_id: CHEBI:44452
has_alternative_id: CHEBI:7583
database_cross_reference: CAS:10102-43-9
database_cross_reference: DrugBank:DB00435
database_cross_reference: Gmelin:451
database_cross_reference: KEGG:C00533
database_cross_reference: KEGG:D00074
database_cross_reference: MolBase:943
database_cross_reference: PDBeChem:NO
database_cross_reference: Reaxys:3587257
database_cross_reference: Wikipedia:Nitric_oxide
has_exact_synonym: Nitric oxide
has_exact_synonym: nitric oxide
has_exact_synonym: oxidonitrogen(.)
has_exact_synonym: oxoazanyl
has_obo_namespace: chebi_ontology
has_related_synonym: (.)NO
has_related_synonym: (NO)(.)
has_related_synonym: EDRF
has_related_synonym: NO
has_related_synonym: NO(.)
has_related_synonym: Nitrogen monoxide
has_related_synonym: Stickstoff(II)-oxid
has_related_synonym: Stickstoffmonoxid
has_related_synonym: [NO]
has_related_synonym: endothelium-derived relaxing factor
has_related_synonym: mononitrogen monoxide
has_related_synonym: monoxido de nitrogeno
has_related_synonym: monoxyde d'azote
has_related_synonym: nitrogen monooxide
has_related_synonym: nitrogen monoxide
has_related_synonym: nitrosyl
has_related_synonym: oxido de nitrogeno(II)
has_related_synonym: oxido nitrico
has_related_synonym: oxyde azotique
has_related_synonym: oxyde nitrique
id: CHEBI:16480
in_subset: 3 STAR

naphthalene
type: Class
subclass of: naphthalenes
subclass of: CHEBI_35426
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia.
imported from: chebi.owl
formula: C10H8
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchikey: UFWIBTONFRDIAS-UHFFFAOYSA-N
mass: 128.17052
monoisotopicmass: 128.063
smiles: c1ccc2ccccc2c1
has_alternative_id: CHEBI:14638
has_alternative_id: CHEBI:25469
has_alternative_id: CHEBI:44619
has_alternative_id: CHEBI:7472
database_cross_reference: Beilstein:1421310
database_cross_reference: CAS:91-20-3
database_cross_reference: Gmelin:3347
database_cross_reference: HMDB:HMDB0029751
database_cross_reference: KEGG:C00829
database_cross_reference: KNApSAcK:C00001259
database_cross_reference: MetaCyc:NAPHTHALENE
database_cross_reference: PDBeChem:NPY
database_cross_reference: PMID:10814889
database_cross_reference: PMID:11202734
database_cross_reference: PMID:16220979
database_cross_reference: PMID:16699520
database_cross_reference: PMID:17850896
database_cross_reference: PMID:26875834
database_cross_reference: PMID:26895256
database_cross_reference: PMID:27439360
database_cross_reference: Reaxys:1421310
database_cross_reference: UM-BBD_compID:c0333
database_cross_reference: Wikipedia:Naphthalene
has_exact_synonym: NAPHTHALENE
has_exact_synonym: Naphthalene
has_exact_synonym: naphthalene
has_obo_namespace: chebi_ontology
has_related_synonym: Naphthalen
has_related_synonym: Naphthalin
has_related_synonym: naftaleno
has_related_synonym: naftalina
has_related_synonym: naphtalene
has_related_synonym: naphtaline
id: CHEBI:16482
in_subset: 3 STAR

isonocardicin A
type: Class
subclass of: D-alpha-amino acid
subclass of: nocardicin
subclass of: CHEBI_35692
subclass of: CHEBI_84133
imported from: chebi.owl
formula: C23H24N4O9
inchi: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1
inchikey: CTNZOGJNVIFEBA-SWEPBHGFSA-N
mass: 500.45810
monoisotopicmass: 500.154
has_alternative_id: CHEBI:14470
has_alternative_id: CHEBI:24904
has_alternative_id: CHEBI:6033
database_cross_reference: KEGG:C00927
has_exact_synonym: Isonocardicin A
has_exact_synonym: O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Azetidineacetic acid
id: CHEBI:16483
in_subset: 3 STAR

meso-2,6-diaminopimelic acid
type: Class
subclass of: 2,6-diaminopimelic acid
definition: The meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes.
imported from: chebi.owl
formula: C7H14N2O4
inchi: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
inchikey: GMKMEZVLHJARHF-SYDPRGILSA-N
mass: 190.19714
monoisotopicmass: 190.095
smiles: N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O
has_alternative_id: CHEBI:10598
has_alternative_id: CHEBI:25204
has_alternative_id: CHEBI:40838
database_cross_reference: Beilstein:8218693
database_cross_reference: HMDB:HMDB0001370
database_cross_reference: KEGG:C00680
database_cross_reference: KNApSAcK:C00007595
database_cross_reference: PDBeChem:API
database_cross_reference: PMID:11262151
database_cross_reference: PMID:20803494
database_cross_reference: PMID:22339732
database_cross_reference: PMID:23325104
database_cross_reference: Reaxys:8218693
database_cross_reference: Wikipedia:Diaminopimelic_acid
has_exact_synonym: (2R*,6S*)-2,6-diaminoheptanedioic acid
has_exact_synonym: meso-2,6-Diaminopimelic acid
has_obo_namespace: chebi_ontology
has_related_synonym: meso-diaminoheptanedioic acid
id: CHEBI:16488
in_subset: 3 STAR

nucleoside 3'-phosphate
type: Class
subclass of: mononucleotide
imported from: chebi.owl
has_alternative_id: CHEBI:14673
has_alternative_id: CHEBI:25601
has_alternative_id: CHEBI:25602
has_alternative_id: CHEBI:25612
has_alternative_id: CHEBI:7649
has_obo_namespace: chebi_ontology
has_related_synonym: nucleoside 3'-phosphates
id: CHEBI:16492
in_subset: 3 STAR

lipoic acid
type: Class
subclass of: CHEBI_39192
subclass of: CHEBI_48847
subclass of: CHEBI_59643
subclass of: Restriction
  on property: has functional parent
  some values from: octanoic acid
definition: A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.
imported from: chebi.owl
formula: C8H14O2S2
inchi: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
inchikey: AGBQKNBQESQNJD-UHFFFAOYSA-N
mass: 206.32756
monoisotopicmass: 206.044
smiles: OC(=O)CCCCC1CCSS1
has_alternative_id: CHEBI:146958
has_alternative_id: CHEBI:25058
has_alternative_id: CHEBI:6492
database_cross_reference: Beilstein:122410
database_cross_reference: Beilstein:81853
database_cross_reference: CAS:62-46-4
database_cross_reference: DrugBank:DB00166
database_cross_reference: Drug_Central:4732
database_cross_reference: ECMDB:ECMDB01451
database_cross_reference: Gmelin:720915
database_cross_reference: KEGG:C00725
database_cross_reference: KEGG:D00086
database_cross_reference: PMID:7519986
database_cross_reference: PMID:7548757
database_cross_reference: Reaxys:81853
database_cross_reference: Wikipedia:Lipoic_acid
database_cross_reference: YMDB:YMDB00334
has_exact_synonym: 5-(1,2-dithiolan-3-yl)pentanoic acid
has_exact_synonym: Lipoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-dithiolane-3-pentanoic acid
has_related_synonym: 1,2-dithiolane-3-valeric acid
has_related_synonym: 5-(1,2-dithiolan-3-yl)valeric acid
has_related_synonym: 5-(dithiolan-3-yl)valeric acid
has_related_synonym: 5-[3-(1,2-dithiolanyl)]pentanoic acid
has_related_synonym: 6,8-thioctic acid
has_related_synonym: 6,8-thiotic acid
has_related_synonym: 6-thioctic acid
has_related_synonym: 6-thiotic acid
has_related_synonym: Acetate-replacing factor
has_related_synonym: Biletan
has_related_synonym: Thioctansaeure
has_related_synonym: Thioctic acid
has_related_synonym: Thioctsaeure
has_related_synonym: Thioktsaeure
has_related_synonym: alpha-Lipoic acid
has_related_synonym: alpha-Liponsaeure
has_related_synonym: alpha-lipoic acid
has_related_synonym: liponic acid
id: CHEBI:16494
in_subset: 3 STAR

N-acylneuraminic acid
type: Class
subclass of: sialic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_60073
definition: Any neuraminic acid carrying an N-acyl substituent.
imported from: chebi.owl
formula: C10H16NO9R
mass: 294.23530
monoisotopicmass: 294.083
has_alternative_id: CHEBI:12485
has_alternative_id: CHEBI:21664
has_alternative_id: CHEBI:7240
database_cross_reference: KEGG:C00591
has_exact_synonym: 5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acylneuraminate
has_related_synonym: N-acylneuraminic acids
id: CHEBI:16498
in_subset: 3 STAR

dihydrostreptomycin 6-phosphate
type: Class
subclass of: streptomycin phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38291
definition: The 6-O-phospho derivative of dihydrostreptomycin.
imported from: chebi.owl
formula: C21H42N7O15P
inchi: InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1
inchikey: DCRWHJGCOKPJBN-TWBNDLJKSA-N
mass: 663.57012
monoisotopicmass: 663.248
has_alternative_id: CHEBI:14163
has_alternative_id: CHEBI:23772
has_alternative_id: CHEBI:4590
database_cross_reference: CAS:33014-54-9
database_cross_reference: KEGG:C01221
has_exact_synonym: (1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate
has_exact_synonym: Dihydrostreptomycin 6-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)
id: CHEBI:16505
in_subset: 3 STAR

N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol
type: Class
subclass of: N-acyl-D-glucosamine 1-phosphate
subclass of: polyprenyl glycosyl phosphate
definition: A polyprenyl glycosyl diphosphate having N-acetyl-D-glucosamine as the glycosyl fragment.
imported from: chebi.owl
formula: C63H105NO12P2
inchikey: NEVJGTXBHJNFAZ-PSDVTIBRSA-N
mass: 1130.45480
monoisotopicmass: 1129.711
has_alternative_id: CHEBI:12570
has_alternative_id: CHEBI:21536
has_alternative_id: CHEBI:7137
database_cross_reference: Beilstein:1419042
database_cross_reference: KEGG:C01289
has_exact_synonym: 2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acetyl-D-glucosaminyldiphosphoundecaprenol
has_related_synonym: N-acetyl-D-glucosaminyl undecaprenyl diphosphate
id: CHEBI:16511
in_subset: 3 STAR

D-serine
type: Class
subclass of: D-alpha-amino acid
subclass of: serine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-serine
definition: The R-enantiomer of serine.
imported from: chebi.owl
formula: C3H7NO3
inchi: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
inchikey: MTCFGRXMJLQNBG-UWTATZPHSA-N
mass: 105.09262
monoisotopicmass: 105.043
smiles: N[C@H](CO)C(O)=O
has_alternative_id: CHEBI:13019
has_alternative_id: CHEBI:143888
has_alternative_id: CHEBI:21090
has_alternative_id: CHEBI:42262
has_alternative_id: CHEBI:4245
database_cross_reference: Beilstein:1721403
database_cross_reference: CAS:312-84-5
database_cross_reference: DrugBank:DB03929
database_cross_reference: ECMDB:ECMDB03406
database_cross_reference: Gmelin:1041392
database_cross_reference: HMDB:HMDB0003406
database_cross_reference: KEGG:C00740
database_cross_reference: MetaCyc:D-SERINE
database_cross_reference: PDBeChem:DSN
database_cross_reference: PMID:11864625
database_cross_reference: PMID:12850593
database_cross_reference: PMID:19212759
database_cross_reference: PMID:19217074
database_cross_reference: PMID:21295046
database_cross_reference: PMID:21914633
database_cross_reference: PMID:21956571
database_cross_reference: PMID:22117694
database_cross_reference: PMID:22128843
database_cross_reference: PMID:22266400
database_cross_reference: PMID:22280157
database_cross_reference: PMID:22362148
database_cross_reference: PMID:22369458
database_cross_reference: PMID:22445805
database_cross_reference: PMID:22465696
database_cross_reference: PMID:22486999
database_cross_reference: Reaxys:1721403
database_cross_reference: YMDB:YMDB00284
has_exact_synonym: D-SERINE
has_exact_synonym: D-Serine
has_exact_synonym: D-serine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-hydroxypropanoic acid
has_related_synonym: (R)-2-Amino-3-hydroxy-propionic acid
has_related_synonym: (R)-2-amino-3-hydroxypropanoic acid
has_related_synonym: D-Serin
has_related_synonym: DSN
id: CHEBI:16523
in_subset: 3 STAR

carbon dioxide
type: Class
subclass of: gas molecular entity
subclass of: carbon oxide
subclass of: CHEBI_64708
definition: A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food.
imported from: chebi.owl
formula: CO2
inchi: InChI=1S/CO2/c2-1-3
inchikey: CURLTUGMZLYLDI-UHFFFAOYSA-N
mass: 44.00950
monoisotopicmass: 43.990
smiles: O=C=O
has_alternative_id: CHEBI:13282
has_alternative_id: CHEBI:13283
has_alternative_id: CHEBI:13284
has_alternative_id: CHEBI:13285
has_alternative_id: CHEBI:23011
has_alternative_id: CHEBI:3283
has_alternative_id: CHEBI:48829
database_cross_reference: Beilstein:1900390
database_cross_reference: CAS:124-38-9
database_cross_reference: Drug_Central:4256
database_cross_reference: Gmelin:989
database_cross_reference: HMDB:HMDB0001967
database_cross_reference: KEGG:C00011
database_cross_reference: KEGG:D00004
database_cross_reference: MetaCyc:CARBON-DIOXIDE
database_cross_reference: MolBase:752
database_cross_reference: PDBeChem:CO2
database_cross_reference: PMID:10826146
database_cross_reference: PMID:11094503
database_cross_reference: PMID:11584085
database_cross_reference: PMID:11802652
database_cross_reference: PMID:14639145
database_cross_reference: PMID:15050588
database_cross_reference: PMID:16591971
database_cross_reference: PMID:16656478
database_cross_reference: PMID:16659660
database_cross_reference: PMID:17190796
database_cross_reference: PMID:17448243
database_cross_reference: PMID:17878298
database_cross_reference: PMID:17884085
database_cross_reference: PMID:19043767
database_cross_reference: PMID:19259576
database_cross_reference: PMID:19854893
database_cross_reference: PMID:23384758
database_cross_reference: PMID:23828359
database_cross_reference: PMID:24258718
database_cross_reference: PMID:8482095
database_cross_reference: PMID:8818713
database_cross_reference: PMID:8869828
database_cross_reference: PMID:9611769
database_cross_reference: PMID:9730350
database_cross_reference: Reaxys:1900390
database_cross_reference: UM-BBD_compID:c0131
database_cross_reference: Wikipedia:Carbon_dioxide
has_exact_synonym: CARBON DIOXIDE
has_exact_synonym: Carbon dioxide
has_exact_synonym: carbon dioxide
has_exact_synonym: dioxidocarbon
has_obo_namespace: chebi_ontology
has_related_synonym: CO2
has_related_synonym: E 290
has_related_synonym: E-290
has_related_synonym: E290
has_related_synonym: R-744
has_related_synonym: [CO2]
has_related_synonym: carbonic anhydride
id: CHEBI:16526
in_subset: 3 STAR

2''-nucleotidylgentamycin
type: Class
subclass of: gentamycin
subclass of: CHEBI_36974
imported from: chebi.owl
has_alternative_id: CHEBI:11391
has_alternative_id: CHEBI:19210
has_alternative_id: CHEBI:819
database_cross_reference: KEGG:C03565
has_obo_namespace: chebi_ontology
has_related_synonym: 2''-Nucleotidylgentamicin
has_related_synonym: 2''-nucleotidylgentamicin
has_related_synonym: 2''-nucleotidylgentamycins
id: CHEBI:16528
in_subset: 3 STAR

galactarate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: CHEBI_48871
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35390
definition: A dicarboxylic acid dianion that is the conjugate base of galactarate(1-).
imported from: chebi.owl
formula: C6H8O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-
inchikey: DSLZVSRJTYRBFB-DUHBMQHGSA-L
mass: 208.12292
monoisotopicmass: 208.022
smiles: O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O
has_alternative_id: CHEBI:12929
has_alternative_id: CHEBI:14285
has_alternative_id: CHEBI:20944
has_alternative_id: CHEBI:24135
database_cross_reference: Beilstein:3909240
database_cross_reference: Gmelin:1065131
database_cross_reference: MetaCyc:D-GALACTARATE
database_cross_reference: Reaxys:3909240
has_exact_synonym: (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate
has_exact_synonym: meso-galactarate
has_obo_namespace: chebi_ontology
has_related_synonym: galactarate
id: CHEBI:16537
in_subset: 3 STAR

alpha,alpha-trehalose
type: Class
subclass of: disaccharide phosphate
subclass of: trehalose
definition: A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
inchikey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:10202
has_alternative_id: CHEBI:12281
has_alternative_id: CHEBI:12284
has_alternative_id: CHEBI:12287
has_alternative_id: CHEBI:15251
has_alternative_id: CHEBI:22365
has_alternative_id: CHEBI:46211
database_cross_reference: Beilstein:1292766
database_cross_reference: CAS:99-20-7
database_cross_reference: Gmelin:2145829
database_cross_reference: HMDB:HMDB0000975
database_cross_reference: KEGG:C01083
database_cross_reference: KEGG:G00293
database_cross_reference: KNApSAcK:C00001152
database_cross_reference: LINCS:LSM-37121
database_cross_reference: MetaCyc:TREHALOSE
database_cross_reference: PDBeChem:TRE
database_cross_reference: PMID:17439666
database_cross_reference: Reaxys:1292766
database_cross_reference: Wikipedia:Trehalose
has_exact_synonym: alpha,alpha-Trehalose
has_exact_synonym: alpha,alpha-trehalose
has_exact_synonym: alpha-D-glucopyranosyl alpha-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: (Glc)2
has_related_synonym: D-(+)-trehalose
has_related_synonym: TREHALOSE
has_related_synonym: Trehalose
has_related_synonym: alpha,alpha'-Trehalose
has_related_synonym: alpha-D-Glcp-(1<->1)-alpha-D-Glcp
has_related_synonym: alpha-D-Trehalose
has_related_synonym: alpha-D-glucopyranosyl-alpha-D-glucopyranoside
has_related_synonym: alpha-trehalose
has_related_synonym: ergot sugar
has_related_synonym: mycose
id: CHEBI:16551
in_subset: 3 STAR

sym-homospermidine
type: Class
subclass of: CHEBI_38751
subclass of: CHEBI_39474
definition: A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions.
imported from: chebi.owl
formula: C8H21N3
inchi: InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
inchikey: UODZHRGDSPLRMD-UHFFFAOYSA-N
mass: 159.27256
monoisotopicmass: 159.174
smiles: NCCCCNCCCCN
has_alternative_id: CHEBI:10651
has_alternative_id: CHEBI:12850
has_alternative_id: CHEBI:26840
database_cross_reference: Beilstein:1739673
database_cross_reference: CAS:4427-76-3
database_cross_reference: KEGG:C06366
has_exact_synonym: N-(4-aminobutyl)butane-1,4-diamine
has_exact_synonym: sym-Homospermidine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,6,11-triazaundecane
has_related_synonym: Homospermidine
has_related_synonym: N-(4-aminobutyl)-1,4-butanediamine
has_related_synonym: bis(4-aminobutyl)amine
id: CHEBI:16554
in_subset: 3 STAR

sphinganine
type: Class
subclass of: CHEBI_46968
definition: A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration.
imported from: chebi.owl
formula: C18H39NO2
inchi: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
inchikey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
mass: 301.50780
monoisotopicmass: 301.298
smiles: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
has_alternative_id: CHEBI:15099
has_alternative_id: CHEBI:26736
has_alternative_id: CHEBI:26737
has_alternative_id: CHEBI:549953
has_alternative_id: CHEBI:9221
database_cross_reference: Beilstein:1724230
database_cross_reference: CAS:764-22-7
database_cross_reference: HMDB:HMDB0000269
database_cross_reference: KEGG:C00836
database_cross_reference: KNApSAcK:C00007540
database_cross_reference: LIPID_MAPS_instance:LMSP01020001
database_cross_reference: MetaCyc:CPD-13612
database_cross_reference: PMID:17085324
database_cross_reference: PMID:1817037
database_cross_reference: PMID:7654391
database_cross_reference: PMID:7819132
database_cross_reference: Reaxys:1724230
has_exact_synonym: Sphinganine
has_exact_synonym: sphinganine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3R)-2-amino-1,3-octadecanediol
has_related_synonym: (2S,3R)-2-aminooctadecane-1,3-diol
has_related_synonym: (R-(R*,S*))-2-aminooctadecane-1,3-diol
has_related_synonym: 2-Amino-1,3-dihydroxyoctadecane
has_related_synonym: C18-dihydrosphingosine
has_related_synonym: C18-sphinganine
has_related_synonym: D-erythro-1,3-dihydroxy-2-aminooctadecane
has_related_synonym: D-erythro-2-amino-1,3-octadecanediol
has_related_synonym: D-erythro-C18-dihydrosphingosine
has_related_synonym: Dihydrosphingosine
has_related_synonym: Safingol
has_related_synonym: d18:0
has_related_synonym: octadecasphinganine
id: CHEBI:16566
in_subset: 3 STAR

anthranilate
type: Class
subclass of: aminobenzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: anthranilic acid
definition: An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C7H6NO2
inchi: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
inchikey: RWZYAGGXGHYGMB-UHFFFAOYSA-M
mass: 136.12808
monoisotopicmass: 136.040
smiles: Nc1ccccc1C([O-])=O
has_alternative_id: CHEBI:13841
has_alternative_id: CHEBI:22575
database_cross_reference: Beilstein:3904977
database_cross_reference: Gmelin:131077
database_cross_reference: HMDB:HMDB0001123
database_cross_reference: KEGG:C00108
database_cross_reference: MetaCyc:ANTHRANILATE
database_cross_reference: Reaxys:3904977
database_cross_reference: UM-BBD_compID:c0345
has_exact_synonym: 2-aminobenzoate
has_exact_synonym: anthranilate
has_obo_namespace: chebi_ontology
id: CHEBI:16567
in_subset: 3 STAR

butane-2,3-dione
type: Class
subclass of: ketone
definition: An alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation.
imported from: chebi.owl
formula: C4H6O2
inchi: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
inchikey: QSJXEFYPDANLFS-UHFFFAOYSA-N
mass: 86.08924
monoisotopicmass: 86.037
smiles: CC(=O)C(C)=O
has_alternative_id: CHEBI:14134
has_alternative_id: CHEBI:4479
database_cross_reference: Beilstein:605398
database_cross_reference: CAS:431-03-8
database_cross_reference: HMDB:HMDB0003407
database_cross_reference: KEGG:C00741
database_cross_reference: PMID:15654607
database_cross_reference: PMID:24614328
database_cross_reference: Reaxys:605398
has_exact_synonym: butane-2,3-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-Butadione
has_related_synonym: 2,3-Butanedione
has_related_synonym: 2,3-Diketobutane
has_related_synonym: 2,3-Dioxobutane
has_related_synonym: 2,3-butandione
has_related_synonym: Biacetyl
has_related_synonym: Diacetyl
has_related_synonym: Dimethyl glyoxal
has_related_synonym: Dimethylglyoxal
has_related_synonym: diacetyl
id: CHEBI:16583
in_subset: 3 STAR

6-aminohexanoic acid
type: Class
subclass of: CHEBI_59650
subclass of: CHEBI_83820
definition: An epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
inchikey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
mass: 131.17290
monoisotopicmass: 131.095
smiles: NCCCCCC(O)=O
has_alternative_id: CHEBI:2171
has_alternative_id: CHEBI:227755
has_alternative_id: CHEBI:40458
database_cross_reference: Beilstein:906872
database_cross_reference: CAS:1319-82-0
database_cross_reference: CAS:60-32-2
database_cross_reference: DrugBank:DB00513
database_cross_reference: Drug_Central:163
database_cross_reference: Gmelin:101724
database_cross_reference: HMDB:HMDB0001901
database_cross_reference: KEGG:C02378
database_cross_reference: KEGG:D00160
database_cross_reference: LINCS:LSM-5733
database_cross_reference: LIPID_MAPS_instance:LMFA01100035
database_cross_reference: MetaCyc:CPD-884
database_cross_reference: PDBeChem:ACA
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12141409
database_cross_reference: PMID:14050038
database_cross_reference: PMID:19086806
database_cross_reference: PMID:21904257
database_cross_reference: PMID:22339947
database_cross_reference: PMID:22770225
database_cross_reference: PMID:22847395
database_cross_reference: PMID:22995453
database_cross_reference: PMID:23187124
database_cross_reference: PMID:23213034
database_cross_reference: PMID:23353035
database_cross_reference: PMID:23434921
database_cross_reference: PMID:23921838
database_cross_reference: Reaxys:906872
database_cross_reference: Wikipedia:Aminocaproic_acid
has_exact_synonym: 6-AMINOHEXANOIC ACID
has_exact_synonym: 6-Aminohexanoic acid
has_exact_synonym: 6-aminohexanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Aminocaproic acid
has_related_synonym: AMINOCAPROIC
has_related_synonym: Ahx
has_related_synonym: Amicar
has_related_synonym: Amikar
has_related_synonym: Capralense
has_related_synonym: Capramol
has_related_synonym: Caproamin
has_related_synonym: Caprocid
has_related_synonym: Caprolisin
has_related_synonym: EACA
has_related_synonym: Epsamon
has_related_synonym: Epsicaprom
has_related_synonym: Epsicapron
has_related_synonym: Epsikapron
has_related_synonym: Epsilcapramin
has_related_synonym: Epsilcapramine
has_related_synonym: Epsilon S
has_related_synonym: Respramin
has_related_synonym: Z
has_related_synonym: acide aminocaproque
has_related_synonym: acido aminocaproico
has_related_synonym: acidum aminocaproicum
has_related_synonym: aminocaproic acid
has_related_synonym: aminohexanoic acid
has_related_synonym: epsilon-Ahx
has_related_synonym: epsilon-amino-n-hexanoic acid
has_related_synonym: epsilon-aminocaproic acid
has_related_synonym: epsilon-aminohexanoic acid
has_related_synonym: epsilon-leucine
has_related_synonym: epsilon-norleucine
has_related_synonym: omega-aminocaproic acid
has_related_synonym: omega-aminohexanoic acid

glycerol 1,2-cyclic phosphate
type: Class
subclass of: glycerol phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
definition: The 1,2-cyclic phosphate derived from glycerol.
imported from: chebi.owl
formula: C3H7O5P
inchi: InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)
inchikey: PXLGNXWMKNZOAA-UHFFFAOYSA-N
mass: 154.05844
monoisotopicmass: 154.003
smiles: OCC1COP(O)(=O)O1
has_alternative_id: CHEBI:14335
has_alternative_id: CHEBI:24352
has_alternative_id: CHEBI:5449
database_cross_reference: KEGG:C03947
has_exact_synonym: 4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide
has_exact_synonym: Glycerol 1,2-cyclic phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3,2-Dioxaphospholane-4-methanol
id: CHEBI:16597
in_subset: 3 STAR

mesaconic acid
type: Class
subclass of: CHEBI_35692
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: fumaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36986
definition: A dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position.
imported from: chebi.owl
formula: C5H6O4
inchi: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
inchikey: HNEGQIOMVPPMNR-NSCUHMNNSA-N
mass: 130.09874
monoisotopicmass: 130.027
smiles: C\C(=C/C(O)=O)C(O)=O
has_alternative_id: CHEBI:19701
has_alternative_id: CHEBI:43999
has_alternative_id: CHEBI:6772
database_cross_reference: CAS:498-24-8
database_cross_reference: HMDB:HMDB0000749
database_cross_reference: KEGG:C01732
database_cross_reference: PDBeChem:MEZ
database_cross_reference: PMID:16744171
database_cross_reference: PMID:6452974
database_cross_reference: PMID:6778884
database_cross_reference: Reaxys:1722680
database_cross_reference: Wikipedia:Mesaconic_acid
has_exact_synonym: (2E)-2-methylbut-2-enedioic acid
has_exact_synonym: Mesaconic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-2-Methyl-2-butenedioic acid
has_related_synonym: (E)-Citraconic acid
has_related_synonym: 2-methylfumaric acid
has_related_synonym: Citronic acid
has_related_synonym: Methylfumaric acid
has_related_synonym: trans-1-Propene-1,2-dicarboxylic acid
has_related_synonym: trans-2-Methyl-2-butenedioic acid
id: CHEBI:16600
in_subset: 3 STAR

spermidine
type: Class
subclass of: CHEBI_38751
subclass of: CHEBI_39474
definition: A triamine that is the 1,5,10-triaza derivative of decane.
imported from: chebi.owl
formula: C7H19N3
inchi: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
inchikey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
mass: 145.24598
monoisotopicmass: 145.158
smiles: NCCCCNCCCN
has_alternative_id: CHEBI:15095
has_alternative_id: CHEBI:15097
has_alternative_id: CHEBI:26732
has_alternative_id: CHEBI:26733
has_alternative_id: CHEBI:45647
has_alternative_id: CHEBI:9218
database_cross_reference: Beilstein:1698591
database_cross_reference: CAS:124-20-9
database_cross_reference: DrugBank:DB03566
database_cross_reference: Gmelin:454510
database_cross_reference: HMDB:HMDB0001257
database_cross_reference: KEGG:C00315
database_cross_reference: KNApSAcK:C00001431
database_cross_reference: LINCS:LSM-37075
database_cross_reference: MetaCyc:SPERMIDINE
database_cross_reference: PDBeChem:SPD
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1698591
database_cross_reference: Wikipedia:Spermidine
has_exact_synonym: N-(3-aminopropyl)butane-1,4-diamine
has_exact_synonym: SPERMIDINE
has_exact_synonym: Spermidine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5,10-triazadecane
has_related_synonym: 4-azaoctamethylenediamine
has_related_synonym: 4-azaoctane-1,8-diamine
has_related_synonym: N-(3-Aminopropyl)-1,4-butane-diamine
has_related_synonym: Spermidin
id: CHEBI:16610
in_subset: 3 STAR

vanillate
type: Class
subclass of: methoxybenzoate
subclass of: monohydroxybenzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: vanillic acid
definition: A methoxybenzoate that is the conjugate base of vanillic acid.
imported from: chebi.owl
formula: C8H7O4
inchi: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
inchikey: WKOLLVMJNQIZCI-UHFFFAOYSA-M
mass: 167.13878
monoisotopicmass: 167.034
smiles: COc1cc(ccc1O)C([O-])=O
has_alternative_id: CHEBI:15301
has_alternative_id: CHEBI:27277
has_alternative_id: CHEBI:46315
database_cross_reference: Beilstein:6504377
database_cross_reference: DrugBank:DB08711
database_cross_reference: KEGG:C06672
database_cross_reference: PDBeChem:VNL
database_cross_reference: Reaxys:6504377
database_cross_reference: UM-BBD_compID:c0194
has_exact_synonym: 4-hydroxy-3-methoxybenzoate
has_exact_synonym: vanillate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-HYDROXY-3-METHOXYBENZOATE
id: CHEBI:16632
in_subset: 3 STAR

L-selenocysteine
type: Class
subclass of: L-alpha-amino acid
subclass of: CHEBI_83813
subclass of: CHEBI_83943
subclass of: CHEBI 9093
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-selenocysteine
definition: The L-enantiomer of selenocysteine.
imported from: chebi.owl
formula: C3H7NO2Se
inchi: InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
inchikey: ZKZBPNGNEQAJSX-REOHCLBHSA-N
mass: 168.05000
monoisotopicmass: 168.964
smiles: N[C@@H](C[SeH])C(O)=O
has_alternative_id: CHEBI:13165
has_alternative_id: CHEBI:21385
has_alternative_id: CHEBI:49562
has_alternative_id: CHEBI:6298
database_cross_reference: Beilstein:2498378
database_cross_reference: CAS:10236-58-5
database_cross_reference: ECMDB:ECMDB03288
database_cross_reference: HMDB:HMDB0003288
database_cross_reference: KEGG:C05688
database_cross_reference: MetaCyc:L-SELENOCYSTEINE
database_cross_reference: PDBeChem:CSE
database_cross_reference: PMID:11733012
database_cross_reference: PMID:18429173
database_cross_reference: Reaxys:2498378
database_cross_reference: Wikipedia:Selenocysteine
has_exact_synonym: (2R)-2-amino-3-selanylpropanoic acid
has_exact_synonym: L-Selenocysteine
has_obo_namespace: chebi_ontology
has_related_synonym: 3-selenyl-L-alanine
has_related_synonym: L-Selenocystein
has_related_synonym: L-Selenozystein
has_related_synonym: SELENOCYSTEINE
has_related_synonym: Selenocysteine
id: CHEBI:16633
in_subset: 3 STAR

raffinose
type: Class
subclass of: trisaccharide
subclass of: CHEBI_74961
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively.
imported from: chebi.owl
formula: C18H32O16
inchi: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
inchikey: MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
mass: 504.43710
monoisotopicmass: 504.169
has_alternative_id: CHEBI:15015
has_alternative_id: CHEBI:26521
has_alternative_id: CHEBI:49843
has_alternative_id: CHEBI:8771
database_cross_reference: CAS:512-69-6
database_cross_reference: HMDB:HMDB0003213
database_cross_reference: KEGG:C00492
database_cross_reference: KEGG:G00249
database_cross_reference: KNApSAcK:C00001145
database_cross_reference: MetaCyc:CPD-1099
database_cross_reference: PDBeChem:RAF
database_cross_reference: PMID:23317449
database_cross_reference: PMID:23879777
database_cross_reference: PMID:23882273
database_cross_reference: PMID:24001862
database_cross_reference: PMID:24354450
database_cross_reference: PMID:24360500
database_cross_reference: Reaxys:99543
database_cross_reference: Wikipedia:Raffinose
has_exact_synonym: Raffinose
has_exact_synonym: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
has_exact_synonym: raffinose
has_obo_namespace: chebi_ontology
has_related_synonym: 6G-alpha-D-galactosylsucrose
has_related_synonym: Gossypose
has_related_synonym: Melitose
has_related_synonym: Melitriose
has_related_synonym: alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf
has_related_synonym: alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside
has_related_synonym: rafinose
has_related_synonym: raflinose
id: CHEBI:16634
in_subset: 3 STAR

L-methionine
type: Class
subclass of: L-alpha-amino acid
subclass of: methionine
subclass of: aspartate family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-methionine
definition: The L-enantiomer of methionine.
imported from: chebi.owl
formula: C5H11NO2S
inchi: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
inchikey: FFEARJCKVFRZRR-BYPYZUCNSA-N
mass: 149.21238
monoisotopicmass: 149.051
smiles: CSCC[C@H](N)C(O)=O
has_alternative_id: CHEBI:13141
has_alternative_id: CHEBI:21360
has_alternative_id: CHEBI:43990
has_alternative_id: CHEBI:6271
database_cross_reference: CAS:63-68-3
database_cross_reference: DrugBank:DB00134
database_cross_reference: Drug_Central:3347
database_cross_reference: ECMDB:ECMDB00696
database_cross_reference: Gmelin:26935
database_cross_reference: HMDB:HMDB0000696
database_cross_reference: KEGG:C00073
database_cross_reference: KEGG:D00019
database_cross_reference: KNApSAcK:C00001379
database_cross_reference: MetaCyc:MET
database_cross_reference: PDBeChem:MET_LFOH
database_cross_reference: PMID:16575097
database_cross_reference: PMID:21683740
database_cross_reference: PMID:21946918
database_cross_reference: PMID:22200379
database_cross_reference: PMID:22370952
database_cross_reference: PMID:22448874
database_cross_reference: PMID:22517898
database_cross_reference: PMID:24126240
database_cross_reference: PMID:24939187
database_cross_reference: PMID:5764336
database_cross_reference: Reaxys:1722294
database_cross_reference: YMDB:YMDB00318
has_exact_synonym: L-Methionine
has_exact_synonym: L-methionine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-4-(methylsulfanyl)butanoic acid
has_related_synonym: (S)-2-amino-4-(methylthio)butanoic acid
has_related_synonym: (S)-2-amino-4-(methylthio)butyric acid
has_related_synonym: (S)-methionine
has_related_synonym: L-(-)-methionine
has_related_synonym: L-Methionin
has_related_synonym: L-alpha-amino-gamma-methylmercaptobutyric acid
has_related_synonym: M
has_related_synonym: METHIONINE
has_related_synonym: Met
has_related_synonym: Methionine
id: CHEBI:16643
in_subset: 3 STAR

carbohydrate
type: Class
subclass of: CHEBI_36963
subclass of: CHEBI_78616
definition: 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.
imported from: chebi.owl
has_alternative_id: CHEBI:15131
has_alternative_id: CHEBI:23008
has_alternative_id: CHEBI:9318
database_cross_reference: Wikipedia:Carbohydrate
has_exact_synonym: carbohydrate
has_exact_synonym: carbohydrates
has_obo_namespace: chebi_ontology
has_related_synonym: Kohlenhydrat
has_related_synonym: Kohlenhydrate
has_related_synonym: carbohidrato
has_related_synonym: carbohidratos
has_related_synonym: glucide
has_related_synonym: glucides
has_related_synonym: glucido
has_related_synonym: glucidos
has_related_synonym: hydrates de carbone
has_related_synonym: saccharide
has_related_synonym: saccharides
has_related_synonym: saccharidum
id: CHEBI:16646
in_subset: 3 STAR

(S)-lactate
type: Class
subclass of: lactate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 422
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-lactate
definition: An optically active form of lactate having (S)-configuration.
imported from: chebi.owl
formula: C3H5O3
inchi: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1
inchikey: JVTAAEKCZFNVCJ-REOHCLBHSA-M
mass: 89.07000
monoisotopicmass: 89.024
smiles: C[C@H](O)C([O-])=O
has_alternative_id: CHEBI:11065
has_alternative_id: CHEBI:12411
has_alternative_id: CHEBI:18783
database_cross_reference: Beilstein:4655977
database_cross_reference: Gmelin:324523
database_cross_reference: KEGG:C00186
database_cross_reference: MetaCyc:L-LACTATE
database_cross_reference: Reaxys:4655977
database_cross_reference: UM-BBD_compID:c0152
has_exact_synonym: (2S)-2-hydroxypropanoate
has_exact_synonym: (S)-lactate
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-lactate
has_related_synonym: L(+)-lactate
has_related_synonym: L-(+)-lactate
has_related_synonym: L-lactate
id: CHEBI:16651
in_subset: 3 STAR

D-glycerate
type: Class
subclass of: CHEBI_33871
definition: A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C3H5O4
inchi: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1
inchikey: RBNPOMFGQQGHHO-UWTATZPHSA-M
mass: 105.06940
monoisotopicmass: 105.019
smiles: OC[C@@H](O)C([O-])=O
has_alternative_id: CHEBI:10999
has_alternative_id: CHEBI:12985
has_alternative_id: CHEBI:21027
database_cross_reference: Beilstein:6114954
database_cross_reference: Gmelin:1146853
database_cross_reference: HMDB:HMDB0000139
database_cross_reference: KEGG:C00258
database_cross_reference: MetaCyc:GLYCERATE
database_cross_reference: Reaxys:6114954
has_exact_synonym: (2R)-2,3-dihydroxypropanoate
has_exact_synonym: D-glycerate
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-glycerate
has_related_synonym: (R)-glycerate anion
has_related_synonym: alpha,beta-Hydroxypropionate
id: CHEBI:16659
in_subset: 3 STAR

peptide
type: Class
subclass of: CHEBI_37622
subclass of: CHEBI_50047
definition: 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.
imported from: chebi.owl
formula: (C2H2NOR)nC2H3NOR
has_alternative_id: CHEBI:14753
has_alternative_id: CHEBI:25906
has_alternative_id: CHEBI:7990
database_cross_reference: KEGG:C00012
has_exact_synonym: Peptide
has_exact_synonym: peptides
has_obo_namespace: chebi_ontology
has_related_synonym: Peptid
has_related_synonym: peptido
has_related_synonym: peptidos
id: CHEBI:16670
in_subset: 3 STAR

protochlorophyllide
type: Class
subclass of: protochlorophyllides
subclass of: Restriction
  on property: has role
  some values from: biological pigment
definition: An analogue of chlorophyll that lacks the phytol side-chain. The parent of the protochlorophyllide class.
imported from: chebi.owl
formula: C35H32MgN4O5
inchi: InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
inchikey: QBPCOMNNISRCTC-KKNVGXODSA-L
mass: 612.95700
monoisotopicmass: 612.222
has_alternative_id: CHEBI:14956
has_alternative_id: CHEBI:26353
has_alternative_id: CHEBI:8587
database_cross_reference: Beilstein:7511448
database_cross_reference: CAS:20369-67-9
database_cross_reference: KEGG:C02880
database_cross_reference: PDBeChem:PMR
database_cross_reference: PMID:16668650
database_cross_reference: PMID:21190679
database_cross_reference: PMID:21678944
database_cross_reference: Reaxys:19512139
database_cross_reference: Wikipedia:Protochlorophyllide
has_exact_synonym: Protochlorophyllide
has_exact_synonym: {3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
has_obo_namespace: chebi_ontology
has_related_synonym: protochlorophyllide a
has_related_synonym: {3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
id: CHEBI:16673
in_subset: 3 STAR

UMP
type: Class
subclass of: uridine 5'-phosphate
subclass of: CHEBI_39457
definition: A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase.
imported from: chebi.owl
formula: C9H13N2O9P
inchi: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: DJJCXFVJDGTHFX-XVFCMESISA-N
mass: 324.18136
monoisotopicmass: 324.036
has_alternative_id: CHEBI:13508
has_alternative_id: CHEBI:13509
has_alternative_id: CHEBI:27231
has_alternative_id: CHEBI:46362
has_alternative_id: CHEBI:46382
has_alternative_id: CHEBI:47721
has_alternative_id: CHEBI:9849
database_cross_reference: Beilstein:47486
database_cross_reference: CAS:58-97-9
database_cross_reference: DrugBank:DB03685
database_cross_reference: Gmelin:310455
database_cross_reference: HMDB:HMDB0000288
database_cross_reference: KEGG:C00105
database_cross_reference: KNApSAcK:C00007311
database_cross_reference: MetaCyc:UMP
database_cross_reference: PDBeChem:U5PrF10
database_cross_reference: PDBeChem:UrF10
database_cross_reference: PMID:22735334
database_cross_reference: PMID:2559771
database_cross_reference: Reaxys:47486
database_cross_reference: Wikipedia:Uridine_monophosphate
has_exact_synonym: 5'-uridylic acid
has_exact_synonym: UMP
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-UMP
has_related_synonym: 5'Uridylic acid
has_related_synonym: URIDINE-5'-MONOPHOSPHATE
has_related_synonym: Uridine 5'-monophosphate
has_related_synonym: Uridine monophosphate
has_related_synonym: Uridylic acid
has_related_synonym: pU
has_related_synonym: uridine 5'-(dihydrogen phosphate)
has_related_synonym: uridine 5'-phosphate
has_related_synonym: uridine 5'-phosphoric acid
has_related_synonym: uridylate
id: CHEBI:16695
in_subset: 3 STAR

indican
type: Class
subclass of: beta-D-glucoside
subclass of: indolyl carbohydrate
subclass of: CHEBI_72813
imported from: chebi.owl
formula: C14H17NO6
inchi: InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
inchikey: XVARCVCWNFACQC-RKQHYHRCSA-N
mass: 295.28792
monoisotopicmass: 295.106
has_alternative_id: CHEBI:14438
has_alternative_id: CHEBI:5895
database_cross_reference: CAS:487-60-5
database_cross_reference: KEGG:C08481
database_cross_reference: KNApSAcK:C00001541
has_exact_synonym: 1H-indol-3-yl beta-D-glucopyranoside
has_exact_synonym: Indican
has_exact_synonym: indican
has_obo_namespace: chebi_ontology
has_related_synonym: Indican, plant
id: CHEBI:16700
in_subset: 3 STAR

nucleoside 5'-phosphate
type: Class
subclass of: mononucleotide
definition: A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated.
imported from: chebi.owl
formula: C5H9O6PR2
mass: 196.09510
monoisotopicmass: 196.014
has_alternative_id: CHEBI:14674
has_alternative_id: CHEBI:25603
has_alternative_id: CHEBI:7650
database_cross_reference: KEGG:C01117
has_exact_synonym: Nucleoside 5'-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: nucleoside 5'-phosphates
id: CHEBI:16701
in_subset: 3 STAR

N-sulfo-D-glucosamine
type: Class
subclass of: N-sulfoglucosamine
definition: The N-sulfoglucosamine formed by sulfating the amino group of D-glucosamine.
imported from: chebi.owl
formula: C6H13NO8S
inchi: InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1
inchikey: PRDZVHCOEWJPOB-IVMDWMLBSA-N
mass: 259.23536
monoisotopicmass: 259.036
has_alternative_id: CHEBI:12528
has_alternative_id: CHEBI:7343
database_cross_reference: KEGG:C01075
database_cross_reference: PMID:22846255
database_cross_reference: PMID:5775690
database_cross_reference: Reaxys:10446611
has_exact_synonym: 2-deoxy-2-sulfoamino-D-glucopyranose
has_exact_synonym: N-Sulfo-D-glucosamine
has_obo_namespace: chebi_ontology
id: CHEBI:16702
in_subset: 3 STAR

uridine
type: Class
subclass of: uridines
subclass of: Restriction
  on property: has functional parent
  some values from: uracil
definition: A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond.
imported from: chebi.owl
formula: C9H12N2O6
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
inchikey: DRTQHJPVMGBUCF-XVFCMESISA-N
mass: 244.20146
monoisotopicmass: 244.070
has_alternative_id: CHEBI:15296
has_alternative_id: CHEBI:27227
has_alternative_id: CHEBI:46386
has_alternative_id: CHEBI:46391
has_alternative_id: CHEBI:46460
has_alternative_id: CHEBI:9893
database_cross_reference: Beilstein:754904
database_cross_reference: CAS:58-96-8
database_cross_reference: DrugBank:DB02745
database_cross_reference: ECMDB:ECMDB00296
database_cross_reference: Gmelin:397474
database_cross_reference: HMDB:HMDB0000296
database_cross_reference: KEGG:C00299
database_cross_reference: KNApSAcK:C00019674
database_cross_reference: MetaCyc:URIDINE
database_cross_reference: PDBeChem:URI
database_cross_reference: PMID:12084455
database_cross_reference: PMID:15621516
database_cross_reference: PMID:16839635
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22392515
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:754904
database_cross_reference: Wikipedia:Uridine
database_cross_reference: YMDB:YMDB00127
has_exact_synonym: URIDINE
has_exact_synonym: Uridine
has_exact_synonym: uridine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
has_related_synonym: 1-beta-D-ribofuranosyluracil
has_related_synonym: Urd
has_related_synonym: Uridin
has_related_synonym: beta-Uridine
has_related_synonym: u
id: CHEBI:16704
in_subset: 3 STAR

6-aminopenicillanic acid
type: Class
subclass of: penicillanic acids
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_37806
subclass of: Restriction
  on property: is conjugate base of
  some values from: 6-aminopenicillanate
definition: 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.
imported from: chebi.owl
formula: C8H12N2O3S
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
inchikey: NGHVIOIJCVXTGV-ALEPSDHESA-N
mass: 216.25856
monoisotopicmass: 216.057
has_alternative_id: CHEBI:20705
has_alternative_id: CHEBI:2172
database_cross_reference: Beilstein:15080
database_cross_reference: Beilstein:959078
database_cross_reference: CAS:551-16-6
database_cross_reference: Gmelin:1876702
database_cross_reference: KEGG:C02954
database_cross_reference: PDBeChem:X1E
database_cross_reference: PMID:12569987
database_cross_reference: PMID:1384868
database_cross_reference: PMID:14687482
database_cross_reference: PMID:1701026
database_cross_reference: PMID:20970923
database_cross_reference: PMID:21614893
database_cross_reference: PMID:24293403
database_cross_reference: PMID:24389703
database_cross_reference: PMID:24631718
database_cross_reference: PMID:25057428
database_cross_reference: PMID:26852849
database_cross_reference: PMID:26986755
database_cross_reference: PMID:6166603
database_cross_reference: Patent:US2941995
database_cross_reference: Reaxys:15080
database_cross_reference: Wikipedia:6-APA
has_exact_synonym: 6-Aminopenicillanic acid
has_exact_synonym: 6-amino-2,2-dimethylpenam-3alpha-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-6-aminopenicillanic acid
has_related_synonym: (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_related_synonym: 6-APA
has_related_synonym: 6-Aminopenicillamine acid
has_related_synonym: 6-Aminopenicillanate
has_related_synonym: 6-Apa
has_related_synonym: 6-Aps
has_related_synonym: 6beta-aminopenicillanic acid
has_related_synonym: Aminopenicillanic acid
has_related_synonym: Penicin
has_related_synonym: Penin
has_related_synonym: Phenacyl 6-aminopenicillinate
id: CHEBI:16705
in_subset: 3 STAR

adenine
type: Class
subclass of: 6-aminopurines
subclass of: purine nucleobase
definition: The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6.
imported from: chebi.owl
formula: C5H5N5
inchi: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
inchikey: GFFGJBXGBJISGV-UHFFFAOYSA-N
mass: 135.12690
monoisotopicmass: 135.054
smiles: Nc1ncnc2[nH]cnc12
has_alternative_id: CHEBI:13733
has_alternative_id: CHEBI:22236
has_alternative_id: CHEBI:2470
has_alternative_id: CHEBI:40579
database_cross_reference: Beilstein:608603
database_cross_reference: CAS:73-24-5
database_cross_reference: DrugBank:DB00173
database_cross_reference: Drug_Central:89
database_cross_reference: Gmelin:3903
database_cross_reference: HMDB:HMDB0000034
database_cross_reference: KEGG:C00147
database_cross_reference: KEGG:D00034
database_cross_reference: KNApSAcK:C00001490
database_cross_reference: MetaCyc:ADENINE
database_cross_reference: PDBeChem:ADE
database_cross_reference: PMID:17439666
database_cross_reference: PMID:8070089
database_cross_reference: Reaxys:608603
database_cross_reference: Wikipedia:Adenine
has_exact_synonym: 9H-purin-6-amine
has_exact_synonym: ADENINE
has_exact_synonym: Adenine
has_exact_synonym: adenine
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Aminopurine
has_related_synonym: A
has_related_synonym: Ade
has_related_synonym: Adenin
id: CHEBI:16708
in_subset: 3 STAR

pyridoxine
type: Class
subclass of: methylpyridines
subclass of: vitamin B6
subclass of: CHEBI_38182
subclass of: CHEBI_38196
definition: A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid.
imported from: chebi.owl
formula: C8H11NO3
inchi: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
inchikey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
mass: 169.17788
monoisotopicmass: 169.074
smiles: Cc1ncc(CO)c(CO)c1O
has_alternative_id: CHEBI:14981
has_alternative_id: CHEBI:26429
has_alternative_id: CHEBI:8671
database_cross_reference: Beilstein:139854
database_cross_reference: CAS:65-23-6
database_cross_reference: DrugBank:DB00165
database_cross_reference: Drug_Central:2836
database_cross_reference: Gmelin:563676
database_cross_reference: HMDB:HMDB0000239
database_cross_reference: KEGG:C00314
database_cross_reference: KEGG:D08454
database_cross_reference: KNApSAcK:C00001551
database_cross_reference: LINCS:LSM-5324
database_cross_reference: PMID:24035968
database_cross_reference: PMID:2580028
database_cross_reference: Reaxys:139854
database_cross_reference: Wikipedia:Pyridoxine
has_exact_synonym: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
has_exact_synonym: Pyridoxine
has_exact_synonym: pyridoxine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine
has_related_synonym: 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine
has_related_synonym: 3-hydroxy-4,5-dimethylol-alpha-picoline
has_related_synonym: 5-hydroxy-6-methyl-3,4-pyridinedimethanol
has_related_synonym: Pyridoxol
has_related_synonym: vitamin B6
id: CHEBI:16709
in_subset: 3 STAR

benzene
type: Class
subclass of: volatile organic compound
subclass of: benzenes
subclass of: CHEBI_33842
definition: 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.
imported from: chebi.owl
formula: C6H6
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchikey: UHOVQNZJYSORNB-UHFFFAOYSA-N
mass: 78.11184
monoisotopicmass: 78.047
smiles: c1ccccc1
has_alternative_id: CHEBI:13876
has_alternative_id: CHEBI:22703
has_alternative_id: CHEBI:3025
has_alternative_id: CHEBI:41187
database_cross_reference: Beilstein:969212
database_cross_reference: CAS:71-43-2
database_cross_reference: Gmelin:1671
database_cross_reference: HMDB:HMDB0001505
database_cross_reference: KEGG:C01407
database_cross_reference: PDBeChem:BNZ
database_cross_reference: PMID:11684179
database_cross_reference: PMID:11993966
database_cross_reference: PMID:12857942
database_cross_reference: PMID:14677922
database_cross_reference: PMID:15468289
database_cross_reference: PMID:15935818
database_cross_reference: PMID:16161967
database_cross_reference: PMID:17373369
database_cross_reference: PMID:18072742
database_cross_reference: PMID:18407866
database_cross_reference: PMID:18409691
database_cross_reference: PMID:18836923
database_cross_reference: PMID:19228219
database_cross_reference: PMID:21325737
database_cross_reference: PMID:23088855
database_cross_reference: PMID:23222815
database_cross_reference: PMID:23534829
database_cross_reference: PMID:6353911
database_cross_reference: PMID:8124204
database_cross_reference: Reaxys:969212
database_cross_reference: UM-BBD_compID:c0142
database_cross_reference: Wikipedia:Benzene
has_exact_synonym: BENZENE
has_exact_synonym: Benzene
has_exact_synonym: benzene
has_obo_namespace: chebi_ontology
has_related_synonym: Benzen
has_related_synonym: Benzine
has_related_synonym: Benzol
has_related_synonym: Bicarburet of hydrogen
has_related_synonym: Coal naphtha
has_related_synonym: Mineral naphtha
has_related_synonym: Phene
has_related_synonym: Pyrobenzol
has_related_synonym: Pyrobenzole
has_related_synonym: [6]annulene
has_related_synonym: benzole
has_related_synonym: cyclohexatriene
has_related_synonym: phenyl hydride
id: CHEBI:16716
in_subset: 3 STAR

2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate
type: Class
subclass of: glucosylglycerol phosphate
definition: A glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2.
imported from: chebi.owl
formula: C9H19O11P
inchi: InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1
inchikey: PLJAVYDLNJODGD-VMQOHUEUSA-N
mass: 334.21430
monoisotopicmass: 334.066
has_alternative_id: CHEBI:11468
has_alternative_id: CHEBI:11469
has_alternative_id: CHEBI:19416
has_alternative_id: CHEBI:980
database_cross_reference: KEGG:C10517
has_exact_synonym: (2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate
id: CHEBI:16720
in_subset: 3 STAR

4-hydroxybutyrate
type: Class
subclass of: CHEBI_36059
subclass of: CHEBI_58951
subclass of: CHEBI_59835
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 4-hydroxybutyric acid
definition: A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid.
imported from: chebi.owl
formula: C4H7O3
inchi: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1
inchikey: SJZRECIVHVDYJC-UHFFFAOYSA-M
mass: 103.09658
monoisotopicmass: 103.040
smiles: OCCCC([O-])=O
has_alternative_id: CHEBI:12006
has_alternative_id: CHEBI:20401
database_cross_reference: Beilstein:3903887
database_cross_reference: DrugBank:DB01440
database_cross_reference: Gmelin:1524032
database_cross_reference: KEGG:C00989
database_cross_reference: UM-BBD_compID:c0022
has_exact_synonym: 4-hydroxybutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-hydroxybutanoate
has_related_synonym: GHB
has_related_synonym: gamma-hydroxybutyrate
id: CHEBI:16724
in_subset: 3 STAR

2,3-dihydroxy-p-cumic acid
type: Class
subclass of: dihydroxybenzoic acid
imported from: chebi.owl
formula: C10H12O4
inchi: InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)
inchikey: ZHDLAGPONFNQMZ-UHFFFAOYSA-N
mass: 196.19988
monoisotopicmass: 196.074
smiles: CC(C)c1ccc(C(O)=O)c(O)c1O
has_alternative_id: CHEBI:884
database_cross_reference: Beilstein:2722152
database_cross_reference: CAS:19420-61-2
database_cross_reference: KEGG:C06580
has_exact_synonym: 2,3-dihydroxy-4-(propan-2-yl)benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-Dihydroxy-p-cumate
has_related_synonym: 2,3-dihydroxy-4-(1-methylethyl)benzoic acid
has_related_synonym: 2,3-dihydroxy-4-isopropylbenzoic acid
has_related_synonym: 4-isopropyl-o-pyrocatechuic acid
id: CHEBI:16725
in_subset: 3 STAR

2-acyl-sn-glycero-3-phosphocholine(1+)
type: Class
subclass of: 2-acylglycerophosphocholine
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_57875
definition: An sn-glycero-3-phosphocholine having an unspecified acyl group attached at the 2-position.
imported from: chebi.owl
formula: C9H20NO7PR
mass: 285.23140
monoisotopicmass: 285.098
smiles: C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O
has_alternative_id: CHEBI:11499
has_alternative_id: CHEBI:11844
has_alternative_id: CHEBI:1570
has_alternative_id: CHEBI:17487
has_alternative_id: CHEBI:19437
has_alternative_id: CHEBI:19443
has_alternative_id: CHEBI:20100
has_alternative_id: CHEBI:984
has_alternative_id: CHEBI:989
database_cross_reference: KEGG:C04233
database_cross_reference: PMID:15913955
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Lysolecithin
has_related_synonym: 1-Lysophosphatidylcholine
has_related_synonym: 2-Acyl-sn-glycero-3-phosphocholine
has_related_synonym: 2-Acylglycero-3-phosphocholine
has_related_synonym: 2-acyl-sn-glycero-3-phosphocholines
has_related_synonym: 3-Lysolecithin
has_related_synonym: LPC
has_related_synonym: l-alpha-lysophosphatidylcholine
id: CHEBI:16728
in_subset: 3 STAR

D-alpha-amino acid
type: Class
subclass of: CHEBI_83925
imported from: chebi.owl
formula: C2H4NO2R
mass: 74.05870
monoisotopicmass: 74.024
smiles: N[C@H]([*])C(O)=O
has_alternative_id: CHEBI:12909
has_alternative_id: CHEBI:13625
has_alternative_id: CHEBI:20906
has_alternative_id: CHEBI:4097
database_cross_reference: KEGG:C00405
has_exact_synonym: D-alpha-amino acid
has_exact_synonym: D-alpha-amino acids
has_obo_namespace: chebi_ontology
has_related_synonym: D-Amino acid
has_related_synonym: D-alpha-amino acids
id: CHEBI:16733
in_subset: 3 STAR

creatinine
type: Class
subclass of: lactam
subclass of: CHEBI_55370
subclass of: Restriction
  on property: has functional parent
  some values from: creatine
definition: A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine.
imported from: chebi.owl
formula: C4H7N3O
inchi: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
inchikey: DDRJAANPRJIHGJ-UHFFFAOYSA-N
mass: 113.11800
monoisotopicmass: 113.059
smiles: CN1CC(=O)NC1=N
has_alternative_id: CHEBI:14029
has_alternative_id: CHEBI:23406
has_alternative_id: CHEBI:3910
database_cross_reference: CAS:60-27-5
database_cross_reference: HMDB:HMDB0000562
database_cross_reference: KEGG:C00791
database_cross_reference: KEGG:D03600
database_cross_reference: MetaCyc:CREATININE
database_cross_reference: PMID:11256540
database_cross_reference: PMID:11981083
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17422601
database_cross_reference: PMID:18182718
database_cross_reference: PMID:19236048
database_cross_reference: PMID:19715855
database_cross_reference: PMID:19968328
database_cross_reference: PMID:21775764
database_cross_reference: PMID:22047975
database_cross_reference: PMID:22121923
database_cross_reference: PMID:22166252
database_cross_reference: PMID:22207347
database_cross_reference: PMID:22212624
database_cross_reference: PMID:22223530
database_cross_reference: PMID:22331238
database_cross_reference: PMID:22338083
database_cross_reference: PMID:22349552
database_cross_reference: PMID:22390548
database_cross_reference: PMID:22432114
database_cross_reference: PMID:22441184
database_cross_reference: PMID:22459582
database_cross_reference: PMID:22498455
database_cross_reference: Reaxys:112064
database_cross_reference: Wikipedia:Creatinine
has_exact_synonym: 2-imino-1-methylimidazolidin-4-one
has_exact_synonym: Creatinine
has_exact_synonym: creatinine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Methylglycocyamidine
has_related_synonym: 1-Methylhydantoin-2-imide
has_related_synonym: 1-methylglycocyamidine
has_related_synonym: 2-Amino-1-methylimidazolin-4-one
has_related_synonym: 2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one
has_related_synonym: Creatine anhydride
has_related_synonym: Kreatinin
has_related_synonym: creatinina
id: CHEBI:16737
in_subset: 3 STAR

2,4-dichlorophenol
type: Class
subclass of: dichlorophenol
definition: A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4.
imported from: chebi.owl
formula: C6H4Cl2O
inchi: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
inchikey: HFZWRUODUSTPEG-UHFFFAOYSA-N
mass: 163.00076
monoisotopicmass: 161.964
smiles: Oc1ccc(Cl)cc1Cl
has_alternative_id: CHEBI:11440
has_alternative_id: CHEBI:19350
has_alternative_id: CHEBI:909
database_cross_reference: Beilstein:742467
database_cross_reference: CAS:120-83-2
database_cross_reference: Gmelin:261170
database_cross_reference: HMDB:HMDB0004811
database_cross_reference: KEGG:C02625
database_cross_reference: MetaCyc:24-DICHLOROPHENOL
database_cross_reference: PMID:10633543
database_cross_reference: Reaxys:742467
database_cross_reference: UM-BBD_compID:c0289
database_cross_reference: Wikipedia:2,4-Dichlorophenol
has_exact_synonym: 2,4-Dichlorophenol
has_exact_synonym: 2,4-dichlorophenol
has_obo_namespace: chebi_ontology
id: CHEBI:16738
in_subset: 3 STAR

orotic acid
type: Class
subclass of: pyrimidinemonocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: uracil
subclass of: Restriction
  on property: is conjugate acid of
  some values from: orotate
definition: A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6.
imported from: chebi.owl
formula: C5H4N2O4
inchi: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
inchikey: PXQPEWDEAKTCGB-UHFFFAOYSA-N
mass: 156.09630
monoisotopicmass: 156.017
smiles: OC(=O)c1cc(=O)[nH]c(=O)[nH]1
has_alternative_id: CHEBI:25720
has_alternative_id: CHEBI:44781
has_alternative_id: CHEBI:7787
database_cross_reference: Beilstein:383901
database_cross_reference: CAS:65-86-1
database_cross_reference: DrugBank:DB02262
database_cross_reference: Drug_Central:3402
database_cross_reference: Gmelin:101990
database_cross_reference: HMDB:HMDB0000226
database_cross_reference: KEGG:C00295
database_cross_reference: KEGG:D00055
database_cross_reference: KNApSAcK:C00019689
database_cross_reference: MetaCyc:OROTATE
database_cross_reference: PDBeChem:ORO
database_cross_reference: PMID:11059538
database_cross_reference: PMID:22019295
database_cross_reference: PMID:22285839
database_cross_reference: PMID:22307261
database_cross_reference: PMID:22371390
database_cross_reference: PMID:22634191
database_cross_reference: PMID:22707164
database_cross_reference: PMID:22770225
database_cross_reference: PMID:22863860
database_cross_reference: PMID:7264771
database_cross_reference: Reaxys:383901
database_cross_reference: Wikipedia:Orotic_acid
has_exact_synonym: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
has_exact_synonym: OROTIC ACID
has_exact_synonym: Orotic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Orotsaeure
has_related_synonym: Uracil-6-carboxylic acid
id: CHEBI:16742
in_subset: 3 STAR

inulobiose
type: Class
subclass of: glycosyl glycoside
definition: A glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1
inchikey: WOHYVFWWTVNXTP-QPEGTHMASA-N
mass: 342.29650
monoisotopicmass: 342.116
has_alternative_id: CHEBI:14459
has_alternative_id: CHEBI:24855
has_alternative_id: CHEBI:57881
has_alternative_id: CHEBI:5943
database_cross_reference: CAS:470-58-6
database_cross_reference: KEGG:C01711
database_cross_reference: KEGG:G10528
has_exact_synonym: 1-O-beta-D-fructofuranosyl-D-fructose
has_exact_synonym: Inulobiose
has_exact_synonym: beta-D-fructofuranosyl-(2->1)-D-fructose
has_exact_synonym: inulobiose
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-beta-D-Fructo-furanosyl-D-fructose
has_related_synonym: D-fructosyl-2,1-alpha-D-fructose
id: CHEBI:16751
in_subset: 3 STAR

pantetheine
type: Class
subclass of: pantetheines
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: An amide obtained by formal condensation of the carboxy group of pantothenic acid and the maino group of cysteamine.
imported from: chebi.owl
formula: C11H22N2O4S
inchi: InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
inchikey: ZNXZGRMVNNHPCA-VIFPVBQESA-N
mass: 278.36946
monoisotopicmass: 278.130
smiles: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
has_alternative_id: CHEBI:14734
has_alternative_id: CHEBI:25843
has_alternative_id: CHEBI:7913
database_cross_reference: CAS:496-65-1
database_cross_reference: KEGG:C00831
database_cross_reference: MetaCyc:CPD-511
database_cross_reference: PMID:18805469
database_cross_reference: PMID:21440446
database_cross_reference: PMID:21912874
database_cross_reference: Reaxys:1714196
database_cross_reference: Wikipedia:Pantetheine
has_exact_synonym: (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
has_exact_synonym: Pantetheine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-Pantetheine
has_related_synonym: (R)-pantetheine
has_related_synonym: D-Pantetheine
has_related_synonym: Lactobacillus bulgaricus factor
id: CHEBI:16753
in_subset: 3 STAR

ADP
type: Class
subclass of: CHEBI_37038
subclass of: CHEBI_37096
definition: A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase.
imported from: chebi.owl
formula: C10H15N5O10P2
inchikey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
mass: 427.20110
monoisotopicmass: 427.029
has_alternative_id: CHEBI:13222
has_alternative_id: CHEBI:22244
has_alternative_id: CHEBI:2342
has_alternative_id: CHEBI:40553
database_cross_reference: Beilstein:67722
database_cross_reference: CAS:20398-34-9
database_cross_reference: CAS:58-64-0
database_cross_reference: COMe:MOL000173
database_cross_reference: DrugBank:DB03431
database_cross_reference: Gmelin:88452
database_cross_reference: KEGG:C00008
database_cross_reference: KEGG:G11113
database_cross_reference: KNApSAcK:C00019353
database_cross_reference: PDBeChem:ADP
database_cross_reference: PMID:16295522
database_cross_reference: Reaxys:67722
has_exact_synonym: ADP
has_exact_synonym: adenosine 5'-(trihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-adenylphosphoric acid
has_related_synonym: ADENOSINE-5'-DIPHOSPHATE
has_related_synonym: Adenosine 5'-diphosphate
has_related_synonym: H3adp
id: CHEBI:16761
in_subset: 3 STAR

2-oxobutanoate
type: Class
subclass of: CHEBI_35179
subclass of: CHEBI_58951
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-oxobutanoic acid
definition: A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C4H5O3
inchi: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1
inchikey: TYEYBOSBBBHJIV-UHFFFAOYSA-M
mass: 101.08070
monoisotopicmass: 101.024
smiles: CCC(=O)C([O-])=O
has_alternative_id: CHEBI:11636
has_alternative_id: CHEBI:19741
database_cross_reference: Beilstein:3601760
database_cross_reference: Gmelin:899148
database_cross_reference: HMDB:HMDB0000005
database_cross_reference: KEGG:C00109
database_cross_reference: MetaCyc:2-OXOBUTANOATE
database_cross_reference: Reaxys:3601760
database_cross_reference: UM-BBD_compID:c0360
has_exact_synonym: 2-oxobutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Ketobutanoate
has_related_synonym: 2-Oxobutyrate
has_related_synonym: 2-ketobutyrate
has_related_synonym: alpha-ketobutyrate
has_related_synonym: alpha-oxobutyrate
id: CHEBI:16763
in_subset: 3 STAR

tryptamine
type: Class
subclass of: benzopyrrole
subclass of: CHEBI_38958
subclass of: CHEBI_50047
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position.
imported from: chebi.owl
formula: C10H12N2
inchi: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
inchikey: APJYDQYYACXCRM-UHFFFAOYSA-N
mass: 160.21570
monoisotopicmass: 160.100
smiles: NCCc1c[nH]c2ccccc12
has_alternative_id: CHEBI:15274
has_alternative_id: CHEBI:27161
has_alternative_id: CHEBI:46157
has_alternative_id: CHEBI:9767
database_cross_reference: Beilstein:125513
database_cross_reference: CAS:61-54-1
database_cross_reference: DrugBank:DB08653
database_cross_reference: Gmelin:603448
database_cross_reference: HMDB:HMDB0000303
database_cross_reference: KEGG:C00398
database_cross_reference: KNApSAcK:C00001434
database_cross_reference: MetaCyc:TRYPTAMINE
database_cross_reference: PDBeChem:TSS
database_cross_reference: PMID:16126914
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24345948
database_cross_reference: PMID:24558969
database_cross_reference: Reaxys:125513
database_cross_reference: Wikipedia:Tryptamine
has_exact_synonym: 2-(1H-indol-3-yl)ethanamine
has_exact_synonym: Tryptamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1H-indole-3-ethanamine
has_related_synonym: 2-(1H-INDOL-3-YL)ETHANAMINE
has_related_synonym: 2-(3-indolyl)ethylamine
has_related_synonym: 3-(2-Aminoethyl)indole
id: CHEBI:16765
in_subset: 3 STAR

aldehydo-D-lyxose
type: Class
subclass of: CHEBI_62318
subclass of: Restriction
  on property: is enantiomer of
  some values from: aldehydo-L-lyxose
definition: A D-lyxose in open-chain aldehyde form.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1
inchikey: PYMYPHUHKUWMLA-UOWFLXDJSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: OC[C@@H](O)[C@H](O)[C@H](O)C=O
has_alternative_id: CHEBI:12995
has_alternative_id: CHEBI:21047
has_alternative_id: CHEBI:4204
has_alternative_id: CHEBI:57898
database_cross_reference: CAS:1114-34-7
database_cross_reference: KEGG:C00476
has_exact_synonym: D-lyxo-pentose
has_exact_synonym: D-lyxose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Lyx
has_related_synonym: D-Lyxose
has_related_synonym: D-lyxose
id: CHEBI:16789
in_subset: 3 STAR

15,16-dihydrobiliverdin
type: Class
subclass of: bilins
subclass of: Restriction
  on property: has functional parent
  some values from: biliverdin
imported from: chebi.owl
formula: C33H36N4O6
inchi: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1
inchikey: ZQHDSLZHMAUUQK-ZTYGKHTCSA-N
mass: 584.66230
monoisotopicmass: 584.263
has_alternative_id: CHEBI:11325
has_alternative_id: CHEBI:41866
has_alternative_id: CHEBI:757
database_cross_reference: CAS:137429-14-2
database_cross_reference: KEGG:C11630
has_exact_synonym: 15,16-Dihydrobiliverdin
has_exact_synonym: 8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 15,16-Dihydrobiliverdin IXalpha
id: CHEBI:16790
in_subset: 3 STAR

mercury(2+)
type: Class
subclass of: mercury cation
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Hg
inchi: InChI=1S/Hg/q+2
inchikey: BQPIGGFYSBELGY-UHFFFAOYSA-N
mass: 200.59000
monoisotopicmass: 201.971
smiles: [Hg++]
has_alternative_id: CHEBI:13370
has_alternative_id: CHEBI:25199
has_alternative_id: CHEBI:25200
has_alternative_id: CHEBI:49640
has_alternative_id: CHEBI:5714
database_cross_reference: KEGG:C00703
database_cross_reference: PDBeChem:HG
database_cross_reference: UM-BBD_compID:c0096
has_exact_synonym: mercury(2+)
has_exact_synonym: mercury(2+) ion
has_exact_synonym: mercury(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Hg(2+)
has_related_synonym: Hg2+
has_related_synonym: MERCURY (II) ION
has_related_synonym: Mercuric ion
has_related_synonym: mercuric ion
has_related_synonym: mercury(2+) ion
has_related_synonym: mercury(II)
has_related_synonym: mercury(II) cation
id: CHEBI:16793
in_subset: 3 STAR

sedoheptulose
type: Class
subclass of: CHEBI_33949
imported from: chebi.owl
formula: C7H14O7
inchi: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1
inchikey: HSNZZMHEPUFJNZ-SHUUEZRQSA-N
mass: 210.18186
monoisotopicmass: 210.074
has_alternative_id: CHEBI:15071
has_alternative_id: CHEBI:20903
has_alternative_id: CHEBI:26622
has_alternative_id: CHEBI:9080
database_cross_reference: CAS:3019-74-7
database_cross_reference: KEGG:C02076
has_exact_synonym: D-altro-hept-2-ulose
has_exact_synonym: Sedoheptulose
has_exact_synonym: sedoheptulose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Altro-2-heptulose
has_related_synonym: D-sedoheptulose
has_related_synonym: Volemulose
has_related_synonym: altro-Heptulose
id: CHEBI:16802
in_subset: 3 STAR

2-dehydro-D-gluconate
type: Class
subclass of: keto-D-gluconate
subclass of: CHEBI_35179
subclass of: Restriction
  on property: has functional parent
  some values from: D-gluconate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-dehydro-D-gluconic acid
definition: A keto-D-gluconate that is the conjugate base of 2-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C6H9O7
inchi: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1
inchikey: VBUYCZFBVCCYFD-JJYYJPOSSA-M
mass: 193.13146
mass: 193.13200
monoisotopicmass: 193.035
smiles: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O
has_alternative_id: CHEBI:1066
has_alternative_id: CHEBI:11559
has_alternative_id: CHEBI:19539
has_alternative_id: CHEBI:58512
has_alternative_id: CHEBI:59504
database_cross_reference: Beilstein:3907127
has_exact_synonym: 2-Dehydro-D-gluconate
has_exact_synonym: 2-dehydro-D-gluconate
has_exact_synonym: D-arabino-hex-2-ulosonate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-ketogluconate
has_related_synonym: 2-ketolactonate
id: CHEBI:16808
in_subset: 3 STAR

2-oxoglutarate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-oxoglutarate(1-)
definition: An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid.
imported from: chebi.owl
formula: C5H4O5
inchi: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2
inchikey: KPGXRSRHYNQIFN-UHFFFAOYSA-L
mass: 144.08226
monoisotopicmass: 144.006
smiles: [O-]C(=O)CCC(=O)C([O-])=O
has_alternative_id: CHEBI:11638
has_alternative_id: CHEBI:19748
database_cross_reference: Beilstein:3664503
database_cross_reference: CAS:64-15-3
database_cross_reference: Gmelin:602479
database_cross_reference: KEGG:C00026
database_cross_reference: MetaCyc:2-KETOGLUTARATE
database_cross_reference: PMID:11913971
database_cross_reference: PMID:15612731
database_cross_reference: PMID:17190852
database_cross_reference: PMID:19376872
database_cross_reference: PMID:21184277
database_cross_reference: PMID:21196226
database_cross_reference: PMID:21791173
database_cross_reference: Reaxys:3664503
has_exact_synonym: 2-oxopentanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-ketoglutarate
has_related_synonym: 2-oxoglutarate
has_related_synonym: 2-oxopentanedioic acid, ion(2-)
has_related_synonym: alpha-ketoglutarate
id: CHEBI:16810
in_subset: 3 STAR

methionine
type: Class
subclass of: sulfur-containing amino acid
subclass of: CHEBI_33704
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
definition: A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4.
imported from: chebi.owl
formula: C5H11NO2S
inchi: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
inchikey: FFEARJCKVFRZRR-UHFFFAOYSA-N
mass: 149.21238
monoisotopicmass: 149.051
smiles: CSCCC(N)C(O)=O
has_alternative_id: CHEBI:14590
has_alternative_id: CHEBI:25229
has_alternative_id: CHEBI:6829
database_cross_reference: Beilstein:636185
database_cross_reference: CAS:59-51-8
database_cross_reference: Gmelin:3117
database_cross_reference: KEGG:C01733
database_cross_reference: KEGG:D04983
database_cross_reference: PMID:16702333
database_cross_reference: PMID:22264337
database_cross_reference: PMID:2543976
database_cross_reference: Reaxys:636185
database_cross_reference: UM-BBD_compID:c0094
database_cross_reference: Wikipedia:Methionine
has_exact_synonym: Methionine
has_exact_synonym: methionine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-4-(methylthio)butyric acid
has_related_synonym: 2-amino-4-(methylsulfanyl)butanoic acid
has_related_synonym: 2-amino-4-(methylthio)butanoic acid
has_related_synonym: DL-Methionine
has_related_synonym: Hmet
has_related_synonym: M
has_related_synonym: Met
has_related_synonym: Methionin
has_related_synonym: Racemethionine
has_related_synonym: alpha-amino-gamma-methylmercaptobutyric acid
has_related_synonym: metionina
id: CHEBI:16811
in_subset: 3 STAR

(S,S)-butane-2,3-diol
type: Class
subclass of: CHEBI_62064
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R,R)-butane-2,3-diol
definition: The (S,S) diastereoisomer of butane-2,3-diol.
imported from: chebi.owl
formula: C4H10O2
inchi: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
inchikey: OWBTYPJTUOEWEK-IMJSIDKUSA-N
mass: 90.12100
monoisotopicmass: 90.068
smiles: C[C@H](O)[C@H](C)O
has_alternative_id: CHEBI:11023
has_alternative_id: CHEBI:18805
has_alternative_id: CHEBI:445
database_cross_reference: Beilstein:1718899
database_cross_reference: CAS:19132-06-0
database_cross_reference: Gmelin:600810
database_cross_reference: KEGG:C03046
has_exact_synonym: (2S,3S)-butane-2,3-diol
has_exact_synonym: (S,S)-Butane-2,3-diol
has_exact_synonym: (S,S)-butane-2,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (S,S)-(+)-2,3-butanediol
has_related_synonym: (S,S)-2,3-Butanediol
has_related_synonym: (S,S)-2,3-Butylene glycol
id: CHEBI:16812
in_subset: 3 STAR

galactitol
type: Class
subclass of: hexitol
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: An optically inactive hexitol having meso-configuration.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
inchikey: FBPFZTCFMRRESA-GUCUJZIJSA-N
mass: 182.17180
monoisotopicmass: 182.079
smiles: OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
has_alternative_id: CHEBI:14286
has_alternative_id: CHEBI:24139
has_alternative_id: CHEBI:5251
has_alternative_id: CHEBI:53575
database_cross_reference: Beilstein:1721903
database_cross_reference: CAS:608-66-2
database_cross_reference: Gmelin:83163
database_cross_reference: HMDB:HMDB0000107
database_cross_reference: KEGG:C01697
database_cross_reference: KNApSAcK:C00001160
database_cross_reference: PMID:16664750
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17979222
database_cross_reference: PMID:21501963
database_cross_reference: PMID:22155165
database_cross_reference: PMID:22628202
database_cross_reference: PMID:22654107
database_cross_reference: PMID:23830453
database_cross_reference: PMID:24643482
database_cross_reference: Reaxys:1721903
database_cross_reference: Wikipedia:Galactitol
has_exact_synonym: Galactitol
has_exact_synonym: galactitol
has_exact_synonym: meso-galactitol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: D-Dulcitol
has_related_synonym: D-galactitol
has_related_synonym: Dulcitol
has_related_synonym: Dulcose
has_related_synonym: Euonymit
has_related_synonym: L-galactitol
has_related_synonym: Melampyrin
has_related_synonym: Melampyrit
id: CHEBI:16813
in_subset: 3 STAR

enol-phenylpyruvate
type: Class
subclass of: phenylpyruvate
subclass of: CHEBI_36059
subclass of: Restriction
  on property: has functional parent
  some values from: propionate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32815
imported from: chebi.owl
formula: C9H7O3
inchi: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1
inchikey: DEDGUGJNLNLJSR-UHFFFAOYSA-M
mass: 163.15008
monoisotopicmass: 163.040
smiles: OC(=Cc1ccccc1)C([O-])=O
has_alternative_id: CHEBI:12811
has_alternative_id: CHEBI:23912
database_cross_reference: KEGG:C02763
has_exact_synonym: 2-hydroxy-3-phenylprop-2-enoate
has_exact_synonym: enol-Phenylpyruvate
has_exact_synonym: enol-phenylpyruvate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-3-phenylpropenoate
has_related_synonym: 2-hydroxy-3-phenylacrylate
id: CHEBI:16815
in_subset: 3 STAR

4-oxo-L-proline
type: Class
subclass of: CHEBI_37011
subclass of: CHEBI_83822
subclass of: CHEBI_84186
definition: The L-enantiomer of 4-oxoproline.
imported from: chebi.owl
formula: C5H7NO3
inchi: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1
inchikey: HFXAFXVXPMUQCQ-BYPYZUCNSA-N
mass: 129.11400
monoisotopicmass: 129.043
smiles: OC(=O)[C@@H]1CC(=O)CN1
has_alternative_id: CHEBI:20468
has_alternative_id: CHEBI:42059
database_cross_reference: Beilstein:82135
database_cross_reference: CAS:2002-02-0
database_cross_reference: KEGG:C01877
database_cross_reference: PDBeChem:DPL
database_cross_reference: Reaxys:82135
has_exact_synonym: (2S)-4-oxopyrrolidine-2-carboxylic acid
has_exact_synonym: 4-Oxo-L-proline
has_exact_synonym: 4-oxo-L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: 4-ketoproline
id: CHEBI:16821
in_subset: 3 STAR

acyl monophosphate
type: Class
subclass of: organic phosphate
subclass of: CHEBI_37787
definition: An organic phosphate ester or anhydride formed by condensation of phosphoric acid with a carboxylic acid.
imported from: chebi.owl
formula: CH2O5PR
mass: 124.99730
monoisotopicmass: 124.964
smiles: OP(O)(=O)OC([*])=O
has_alternative_id: CHEBI:13246
has_alternative_id: CHEBI:13725
has_alternative_id: CHEBI:22222
has_alternative_id: CHEBI:2454
database_cross_reference: KEGG:C02133
has_obo_namespace: chebi_ontology
has_related_synonym: Acyl phosphate
has_related_synonym: acyl monophosphate ester
has_related_synonym: acyl monophosphate esters
has_related_synonym: acyl monophosphates
has_related_synonym: acyl phosphates
id: CHEBI:16826
in_subset: 3 STAR

L-tryptophan
type: Class
subclass of: L-alpha-amino acid
subclass of: tryptophan
subclass of: CHEBI_73690
subclass of: CHEBI_83813
definition: The L-enantiomer of tryptophan.
imported from: chebi.owl
formula: C11H12N2O2
inchi: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
inchikey: QIVBCDIJIAJPQS-VIFPVBQESA-N
mass: 204.22526
monoisotopicmass: 204.090
smiles: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
has_alternative_id: CHEBI:13178
has_alternative_id: CHEBI:184633
has_alternative_id: CHEBI:21407
has_alternative_id: CHEBI:45988
has_alternative_id: CHEBI:46086
has_alternative_id: CHEBI:46125
has_alternative_id: CHEBI:46225
has_alternative_id: CHEBI:6310
database_cross_reference: Beilstein:86197
database_cross_reference: CAS:73-22-3
database_cross_reference: DrugBank:DB00150
database_cross_reference: Drug_Central:2780
database_cross_reference: ECMDB:ECMDB00929
database_cross_reference: Gmelin:51434
database_cross_reference: HMDB:HMDB0000929
database_cross_reference: KEGG:C00078
database_cross_reference: KEGG:D00020
database_cross_reference: KNApSAcK:C00001396
database_cross_reference: MetaCyc:TRP
database_cross_reference: PDBeChem:TRP
database_cross_reference: PMID:11395471
database_cross_reference: PMID:11750787
database_cross_reference: PMID:11888576
database_cross_reference: PMID:12766158
database_cross_reference: PMID:12830226
database_cross_reference: PMID:12871129
database_cross_reference: PMID:15206750
database_cross_reference: PMID:16740930
database_cross_reference: PMID:16934873
database_cross_reference: PMID:17127472
database_cross_reference: PMID:17177562
database_cross_reference: PMID:17430113
database_cross_reference: PMID:17585690
database_cross_reference: PMID:17690425
database_cross_reference: PMID:17826001
database_cross_reference: PMID:18234569
database_cross_reference: PMID:18419734
database_cross_reference: PMID:18949702
database_cross_reference: PMID:19896323
database_cross_reference: PMID:21856896
database_cross_reference: PMID:22071091
database_cross_reference: PMID:22162421
database_cross_reference: PMID:22299628
database_cross_reference: PMID:22386992
database_cross_reference: PMID:22402312
database_cross_reference: PMID:22415302
database_cross_reference: PMID:22415306
database_cross_reference: PMID:2917974
database_cross_reference: Reaxys:86197
database_cross_reference: Wikipedia:Tryptophan
database_cross_reference: YMDB:YMDB00126
has_exact_synonym: L-Tryptophan
has_exact_synonym: L-tryptophan
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
has_related_synonym: (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
has_related_synonym: (S)-alpha-amino-1H-indole-3-propanoic acid
has_related_synonym: (S)-tryptophan
has_related_synonym: L-(-)-tryptophan
has_related_synonym: L-beta-3-indolylalanine
has_related_synonym: TRYPTOPHAN
has_related_synonym: Trp
has_related_synonym: Tryptophan
has_related_synonym: W
has_related_synonym: tryptophan
id: CHEBI:16828
in_subset: 3 STAR

methylamine
type: Class
subclass of: primary aliphatic amine
subclass of: methylamines
subclass of: CHEBI_64708
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_59338
definition: The simplest of the methylamines, consisting of ammonia bearing a single methyl substituent.
imported from: chebi.owl
formula: CH5N
inchi: InChI=1S/CH5N/c1-2/h2H2,1H3
inchikey: BAVYZALUXZFZLV-UHFFFAOYSA-N
mass: 31.05714
monoisotopicmass: 31.042
smiles: CN
has_alternative_id: CHEBI:14595
has_alternative_id: CHEBI:25402
has_alternative_id: CHEBI:44374
has_alternative_id: CHEBI:6864
database_cross_reference: Beilstein:741851
database_cross_reference: CAS:74-89-5
database_cross_reference: DrugBank:DB01828
database_cross_reference: Gmelin:145
database_cross_reference: HMDB:HMDB0000164
database_cross_reference: KEGG:C00218
database_cross_reference: MetaCyc:METHYLAMINE
database_cross_reference: PDBeChem:NC
database_cross_reference: PDBeChem:NME
database_cross_reference: PMID:11580915
database_cross_reference: PMID:11991665
database_cross_reference: PMID:18312416
database_cross_reference: Reaxys:741851
database_cross_reference: UM-BBD_compID:c0137
database_cross_reference: Wikipedia:Methylamine
has_exact_synonym: METHYLAMINE
has_exact_synonym: Methylamine
has_exact_synonym: methanamine
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-NH2
has_related_synonym: MMA
has_related_synonym: MeNH2
has_related_synonym: Methanamine
has_related_synonym: aminomethane
has_related_synonym: monomethylamine
id: CHEBI:16830
in_subset: 3 STAR

neurosporene
type: Class
subclass of: carotenoid psi-end group
subclass of: CHEBI_35162
imported from: chebi.owl
formula: C40H58
inchikey: ATCICVFRSJQYDV-XILUKMICSA-N
mass: 538.88852
monoisotopicmass: 538.454
has_alternative_id: CHEBI:14643
has_alternative_id: CHEBI:25511
has_alternative_id: CHEBI:7541
database_cross_reference: CAS:502-64-7
database_cross_reference: KEGG:C05431
database_cross_reference: KNApSAcK:C00000912
database_cross_reference: LIPID_MAPS_instance:LMPR01070086
has_exact_synonym: 7,8-dihydro-psi,psi-carotene
has_exact_synonym: Neurosporene
has_obo_namespace: chebi_ontology
has_related_synonym: (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene
has_related_synonym: all-trans-neurosporene
id: CHEBI:16833
in_subset: 3 STAR

3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid
type: Class
subclass of: methoxybenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
imported from: chebi.owl
formula: C38H56O4
inchi: InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+
inchikey: YSZSVGFMAJXGMQ-FRICUITQSA-N
mass: 576.84880
monoisotopicmass: 576.418
smiles: COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O
has_alternative_id: CHEBI:11799
has_alternative_id: CHEBI:1510
has_alternative_id: CHEBI:20028
database_cross_reference: KEGG:C05313
has_exact_synonym: 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid
has_exact_synonym: 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Hexaprenyl-4-hydroxy-5-methoxybenzoate
id: CHEBI:16835
in_subset: 3 STAR

4-nitrophenol
type: Class
subclass of: CHEBI_88306
definition: A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group.
imported from: chebi.owl
formula: C6H5NO3
inchi: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
inchikey: BTJIUGUIPKRLHP-UHFFFAOYSA-N
mass: 139.10880
monoisotopicmass: 139.027
smiles: Oc1ccc(cc1)[N+]([O-])=O
has_alternative_id: CHEBI:12034
has_alternative_id: CHEBI:1913
has_alternative_id: CHEBI:20457
has_alternative_id: CHEBI:44390
database_cross_reference: Beilstein:1281877
database_cross_reference: CAS:100-02-7
database_cross_reference: DrugBank:DB04417
database_cross_reference: Gmelin:3311
database_cross_reference: HMDB:HMDB0001232
database_cross_reference: KEGG:C00870
database_cross_reference: MetaCyc:P-NITROPHENOL
database_cross_reference: PDBeChem:NPO
database_cross_reference: PMID:19365648
database_cross_reference: Reaxys:1281877
database_cross_reference: UM-BBD_compID:c0086
database_cross_reference: Wikipedia:4-Nitrophenol
has_exact_synonym: 4-Nitrophenol
has_exact_synonym: 4-nitrophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Hydroxynitrobenzene
has_related_synonym: Niphen
has_related_synonym: P-NITROPHENOL
has_related_synonym: PNP
has_related_synonym: p-Nitrophenol
has_related_synonym: p-hydroxynitrobenzene
has_related_synonym: paranitrophenol
id: CHEBI:16836
in_subset: 3 STAR

polyphosphate
type: Class
subclass of: CHEBI_33461
definition: The phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units. The major species at pH 7.3.
imported from: chebi.owl
formula: (O3P)nHO
mass: 0.0
has_alternative_id: CHEBI:14861
has_alternative_id: CHEBI:18842
has_alternative_id: CHEBI:63301
has_alternative_id: CHEBI:8315
database_cross_reference: KEGG:C00404
database_cross_reference: MetaCyc:Polyphosphates
has_exact_synonym: polyphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (Phosphate)n
has_related_synonym: (Phosphate)n+1
has_related_synonym: (Phosphate)n-1
id: CHEBI:16838
in_subset: 3 STAR

bis(3-aminopropyl)amine
type: Class
subclass of: CHEBI_39474
imported from: chebi.owl
formula: C6H17N3
inchi: InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
inchikey: OTBHHUPVCYLGQO-UHFFFAOYSA-N
mass: 131.21940
monoisotopicmass: 131.142
smiles: NCCCNCCCN
has_alternative_id: CHEBI:13912
has_alternative_id: CHEBI:22890
has_alternative_id: CHEBI:3117
database_cross_reference: Beilstein:1071254
database_cross_reference: CAS:56-18-8
database_cross_reference: Gmelin:26839
database_cross_reference: KEGG:C03375
database_cross_reference: Wikipedia:Norspermidine
has_exact_synonym: 3,3'-azanediyldi(propanamine)
has_exact_synonym: Bis(3-aminopropyl)amine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,7-diamino-4-azaheptane
has_related_synonym: 3,3'-Iminobispropylamine
has_related_synonym: 3,3'-iminobis(propylamine)
has_related_synonym: 3,3'-iminodi(propylamine)
has_related_synonym: 3,3-diaminodipropylamine
has_related_synonym: 4-azaheptane-1,7-diamine
has_related_synonym: N-(3-aminopropyl)-1,3-propanediamine
has_related_synonym: N-(3-aminopropyl)propane-1,3-diamine
has_related_synonym: N-3-aminopropyl-1,3-diaminopropane
has_related_synonym: dipropylenetriamine
has_related_synonym: norspermidine
id: CHEBI:16841
in_subset: 3 STAR

formaldehyde
type: Class
subclass of: aldehyde
subclass of: CHEBI_64708
definition: An aldehyde resulting from the formal oxidation of methanol.
imported from: chebi.owl
formula: CH2O
inchi: InChI=1S/CH2O/c1-2/h1H2
inchikey: WSFSSNUMVMOOMR-UHFFFAOYSA-N
mass: 30.02598
monoisotopicmass: 30.011
smiles: [H]C([H])=O
has_alternative_id: CHEBI:14274
has_alternative_id: CHEBI:24077
has_alternative_id: CHEBI:337763
has_alternative_id: CHEBI:5142
database_cross_reference: Beilstein:1209228
database_cross_reference: CAS:50-00-0
database_cross_reference: DrugBank:DB03843
database_cross_reference: Drug_Central:3244
database_cross_reference: Gmelin:445
database_cross_reference: HMDB:HMDB0001426
database_cross_reference: KEGG:C00067
database_cross_reference: KEGG:D00017
database_cross_reference: PDBeChem:FLH
database_cross_reference: PDBeChem:FOR
database_cross_reference: PMID:110589
database_cross_reference: PMID:12686735
database_cross_reference: PMID:15091529
database_cross_reference: PMID:16423181
database_cross_reference: PMID:17618393
database_cross_reference: PMID:18837732
database_cross_reference: PMID:25042713
database_cross_reference: PMID:7381846
database_cross_reference: PMID:7548723
database_cross_reference: PMID:7689168
database_cross_reference: PMID:7896413
database_cross_reference: PMID:9686972
database_cross_reference: Reaxys:1209228
database_cross_reference: UM-BBD_compID:c0122
database_cross_reference: Wikipedia:Formaldehyde
has_exact_synonym: FORMALDEHYDE
has_exact_synonym: Formaldehyde
has_exact_synonym: formaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: FORMALIN
has_related_synonym: Formaldehyd
has_related_synonym: Formalin
has_related_synonym: Methanal
has_related_synonym: Methylene oxide
has_related_synonym: Oxomethane
has_related_synonym: Oxomethylene
id: CHEBI:16842
in_subset: 3 STAR

D-lysine
type: Class
subclass of: D-alpha-amino acid
subclass of: lysine
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-lysine
definition: The D-enantiomer of the alpha-amino acid lysine.
imported from: chebi.owl
formula: C6H14N2O2
inchi: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
inchikey: KDXKERNSBIXSRK-RXMQYKEDSA-N
mass: 146.18764
monoisotopicmass: 146.106
smiles: NCCCC[C@@H](N)C(O)=O
has_alternative_id: CHEBI:12994
has_alternative_id: CHEBI:21046
has_alternative_id: CHEBI:4203
has_alternative_id: CHEBI:42062
database_cross_reference: Beilstein:1722530
database_cross_reference: CAS:923-27-3
database_cross_reference: DrugBank:DB03252
database_cross_reference: Gmelin:1926332
database_cross_reference: HMDB:HMDB0003405
database_cross_reference: KEGG:C00739
database_cross_reference: MetaCyc:CPD-219
database_cross_reference: PDBeChem:DLY
database_cross_reference: PMID:10571145
database_cross_reference: PMID:10930630
database_cross_reference: PMID:125972
database_cross_reference: PMID:15561717
database_cross_reference: PMID:15914930
database_cross_reference: PMID:16595662
database_cross_reference: PMID:17259313
database_cross_reference: PMID:22569959
database_cross_reference: PMID:23023754
database_cross_reference: PMID:23090865
database_cross_reference: PMID:2435906
database_cross_reference: PMID:2493343
database_cross_reference: PMID:2503300
database_cross_reference: PMID:2510957
database_cross_reference: PMID:4359655
database_cross_reference: PMID:4391118
database_cross_reference: PMID:4710063
database_cross_reference: PMID:5128165
database_cross_reference: PMID:6448848
database_cross_reference: PMID:7563967
database_cross_reference: PMID:77880
database_cross_reference: PMID:8063049
database_cross_reference: PMID:8234494
database_cross_reference: PMID:8405749
database_cross_reference: PMID:9163947
database_cross_reference: PMID:9430472
database_cross_reference: Reaxys:1722530
has_exact_synonym: (2R)-2,6-diaminohexanoic acid
has_exact_synonym: D-LYSINE
has_exact_synonym: D-Lysine
has_exact_synonym: D-lysine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2,6-diaminohexanoic acid
has_related_synonym: D-2,6-Diaminohexanoic acid
has_related_synonym: D-Lysin
has_related_synonym: DLY
id: CHEBI:16855
in_subset: 3 STAR

glutathione
type: Class
subclass of: thiol
subclass of: CHEBI_47923
subclass of: CHEBI_83824
definition: A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine.
imported from: chebi.owl
formula: C10H17N3O6S
inchi: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
inchikey: RWSXRVCMGQZWBV-WDSKDSINSA-N
mass: 307.32300
monoisotopicmass: 307.084
has_alternative_id: CHEBI:12402
has_alternative_id: CHEBI:14327
has_alternative_id: CHEBI:24334
has_alternative_id: CHEBI:42873
has_alternative_id: CHEBI:43049
has_alternative_id: CHEBI:5437
database_cross_reference: CAS:70-18-8
database_cross_reference: DrugBank:DB00143
database_cross_reference: Drug_Central:1312
database_cross_reference: HMDB:HMDB0000125
database_cross_reference: KEGG:C00051
database_cross_reference: KEGG:D00014
database_cross_reference: KNApSAcK:C00001518
database_cross_reference: MetaCyc:GLUTATHIONE
database_cross_reference: PDBeChem:GSH
database_cross_reference: PMID:17439666
database_cross_reference: PMID:4200890
database_cross_reference: PMID:4745654
database_cross_reference: Reaxys:1729812
database_cross_reference: Wikipedia:Glutathione
has_exact_synonym: Glutathione
has_exact_synonym: L-gamma-glutamyl-L-cysteinylglycine
has_obo_namespace: chebi_ontology
has_related_synonym: 5-L-Glutamyl-L-cysteinylglycine
has_related_synonym: GSH
has_related_synonym: Glutathione-SH
has_related_synonym: N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine
has_related_synonym: Reduced glutathione
has_related_synonym: gamma-L-Glutamyl-L-cysteinyl-glycine
id: CHEBI:16856
in_subset: 3 STAR

L-threonine
type: Class
subclass of: L-alpha-amino acid
subclass of: aspartate family amino acid
subclass of: threonine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-threonine
definition: An optically active form of threonine having L-configuration.
imported from: chebi.owl
formula: C4H9NO3
inchi: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
inchikey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
mass: 119.11920
monoisotopicmass: 119.058
smiles: C[C@@H](O)[C@H](N)C(O)=O
has_alternative_id: CHEBI:13175
has_alternative_id: CHEBI:21403
has_alternative_id: CHEBI:42083
has_alternative_id: CHEBI:45843
has_alternative_id: CHEBI:45983
has_alternative_id: CHEBI:6308
database_cross_reference: Beilstein:1721646
database_cross_reference: CAS:72-19-5
database_cross_reference: DrugBank:DB00156
database_cross_reference: Drug_Central:4254
database_cross_reference: ECMDB:ECMDB00167
database_cross_reference: Gmelin:82510
database_cross_reference: HMDB:HMDB0000167
database_cross_reference: KEGG:C00188
database_cross_reference: KEGG:D00041
database_cross_reference: KNApSAcK:C00001394
database_cross_reference: PDBeChem:THR
database_cross_reference: PMID:11964235
database_cross_reference: PMID:12523390
database_cross_reference: PMID:16659349
database_cross_reference: PMID:17379183
database_cross_reference: PMID:22289691
database_cross_reference: PMID:22342587
database_cross_reference: PMID:22513921
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24671569
database_cross_reference: Reaxys:1721646
database_cross_reference: UM-BBD_compID:c0413
database_cross_reference: Wikipedia:Threonine
database_cross_reference: YMDB:YMDB00214
has_exact_synonym: L-Threonine
has_exact_synonym: L-threonine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-threonine
has_related_synonym: (2S,3R)-(-)-Threonine
has_related_synonym: (2S,3R)-2-amino-3-hydroxybutanoic acid
has_related_synonym: 2-Amino-3-hydroxybutyric acid
has_related_synonym: L-(-)-Threonine
has_related_synonym: L-2-Amino-3-hydroxybutyric acid
has_related_synonym: L-Threonin
has_related_synonym: L-alpha-amino-beta-hydroxybutyric acid
has_related_synonym: T
has_related_synonym: THREONINE
has_related_synonym: Thr
id: CHEBI:16857
in_subset: 3 STAR

pantetheine 4'-phosphate
type: Class
subclass of: phosphopantetheine
imported from: chebi.owl
formula: C11H23N2O7PS
inchi: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)
inchikey: JDMUPRLRUUMCTL-UHFFFAOYSA-N
mass: 358.34936
monoisotopicmass: 358.096
smiles: CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS
has_alternative_id: CHEBI:11916
has_alternative_id: CHEBI:14735
has_alternative_id: CHEBI:14736
has_alternative_id: CHEBI:14738
has_alternative_id: CHEBI:14825
has_alternative_id: CHEBI:25844
has_alternative_id: CHEBI:7914
database_cross_reference: CAS:2226-71-3
database_cross_reference: DrugBank:DB03912
database_cross_reference: KEGG:C01134
has_exact_synonym: N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
has_exact_synonym: Pantetheine 4'-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 4'-Phosphopantetheine
has_related_synonym: Phosphopantetheine
has_related_synonym: Psh-4'-P
has_related_synonym: pantotheine-4'-phosphate
id: CHEBI:16858
in_subset: 3 STAR

7''-O-phosphohygromycin B
type: Class
subclass of: hygromycin
subclass of: CHEBI_36974
subclass of: CHEBI_71989
imported from: chebi.owl
formula: C20H38N3O16P
inchi: InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1
inchikey: DDJWTKQJOKVHBW-NZSRVPFOSA-N
mass: 607.50000
monoisotopicmass: 607.199
has_alternative_id: CHEBI:12241
has_alternative_id: CHEBI:20763
has_alternative_id: CHEBI:2243
database_cross_reference: KEGG:C03368
has_exact_synonym: (1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate
has_exact_synonym: 7''-O-phosphohygromycin B
has_obo_namespace: chebi_ontology
has_related_synonym: 7''-O-Phosphohygromycin
id: CHEBI:16861
in_subset: 3 STAR

nucleoside diphosphate
type: Class
subclass of: nucleoside phosphate
imported from: chebi.owl
formula: C5H11O10P2R
mass: 293.08240
monoisotopicmass: 292.983
has_alternative_id: CHEBI:13401
has_alternative_id: CHEBI:13662
has_alternative_id: CHEBI:14675
has_alternative_id: CHEBI:25606
has_alternative_id: CHEBI:7428
has_alternative_id: CHEBI:7652
database_cross_reference: KEGG:C00454
has_exact_synonym: Nucleoside diphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: NDP
has_related_synonym: nucleoside diphosphates
id: CHEBI:16862
in_subset: 3 STAR

6-phospho-D-gluconate
type: Class
subclass of: CHEBI_35757
subclass of: CHEBI_63551
subclass of: Restriction
  on property: has functional parent
  some values from: D-gluconate
definition: A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 6-phospho-D-gluconic acid.
imported from: chebi.owl
formula: C6H12O10P
inchi: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1
inchikey: BIRSGZKFKXLSJQ-SQOUGZDYSA-M
mass: 275.12724
monoisotopicmass: 275.017
has_alternative_id: CHEBI:12232
database_cross_reference: Reaxys:4517000
has_exact_synonym: 6-O-phosphono-D-gluconate
has_obo_namespace: chebi_ontology
id: CHEBI:16863
in_subset: 3 STAR

gamma-aminobutyric acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_33707
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: gamma-aminobutyrate
definition: A gamma-amino acid that is butanoic acid with the amino substituent located at C-4.
imported from: chebi.owl
formula: C4H9NO2
inchi: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
inchikey: BTCSSZJGUNDROE-UHFFFAOYSA-N
mass: 103.11980
monoisotopicmass: 103.063
smiles: NCCCC(O)=O
has_alternative_id: CHEBI:1786
has_alternative_id: CHEBI:193777
has_alternative_id: CHEBI:20318
has_alternative_id: CHEBI:40483
database_cross_reference: Beilstein:906818
database_cross_reference: CAS:56-12-2
database_cross_reference: DrugBank:DB02530
database_cross_reference: Drug_Central:1262
database_cross_reference: Gmelin:49775
database_cross_reference: HMDB:HMDB0000112
database_cross_reference: KEGG:C00334
database_cross_reference: KEGG:D00058
database_cross_reference: KNApSAcK:C00001337
database_cross_reference: LIPID_MAPS_instance:LMFA01100039
database_cross_reference: MetaCyc:4-AMINO-BUTYRATE
database_cross_reference: PDBeChem:ABU
database_cross_reference: PMID:10630630
database_cross_reference: PMID:10930630
database_cross_reference: PMID:16276116
database_cross_reference: PMID:21614609
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:906818
database_cross_reference: Wikipedia:Gamma-Aminobutyric_acid
has_exact_synonym: 4-aminobutanoic acid
has_exact_synonym: gamma-Aminobutyric acid
has_exact_synonym: gamma-aminobutyric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Aminobutanoic acid
has_related_synonym: 4-Aminobutyric acid
has_related_synonym: 4-aminobutanoic acid
has_related_synonym: 4-aminobutyric acid
has_related_synonym: 4Abu
has_related_synonym: GABA
has_related_synonym: GAMMA-AMINO-BUTANOIC ACID
has_related_synonym: gamma-Aminobuttersaeure
has_related_synonym: gamma-amino-n-butyric acid
has_related_synonym: gamma-aminobutanoic acid
has_related_synonym: omega-aminobutyric acid
has_related_synonym: piperidic acid
has_related_synonym: piperidinic acid
id: CHEBI:16865
in_subset: 3 STAR

D-methionine
type: Class
subclass of: D-alpha-amino acid
subclass of: methionine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-methionine
definition: An optically active form of methionine having D-configuration.
imported from: chebi.owl
formula: C5H11NO2S
inchi: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
inchikey: FFEARJCKVFRZRR-SCSAIBSYSA-N
mass: 149.21238
monoisotopicmass: 149.051
smiles: CSCC[C@@H](N)C(O)=O
has_alternative_id: CHEBI:13005
has_alternative_id: CHEBI:21065
has_alternative_id: CHEBI:4215
has_alternative_id: CHEBI:44071
database_cross_reference: Beilstein:1722293
database_cross_reference: CAS:348-67-4
database_cross_reference: DrugBank:DB02893
database_cross_reference: ECMDB:ECMDB21203
database_cross_reference: Gmelin:26934
database_cross_reference: KEGG:C00855
database_cross_reference: MetaCyc:CPD-218
database_cross_reference: PDBeChem:MED
database_cross_reference: PMID:15375647
database_cross_reference: PMID:20431016
database_cross_reference: PMID:20872028
database_cross_reference: PMID:21480759
database_cross_reference: PMID:21750343
database_cross_reference: PMID:21924333
database_cross_reference: PMID:22192214
database_cross_reference: PMID:22304623
database_cross_reference: PMID:318639
database_cross_reference: Reaxys:1722293
database_cross_reference: YMDB:YMDB00816
has_exact_synonym: D-METHIONINE
has_exact_synonym: D-Methionine
has_exact_synonym: D-methionine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-4-(methylsulfanyl)butanoic acid
has_related_synonym: (R)-2-amino-4-(methylthio)butanoic acid
has_related_synonym: (R)-methionine
has_related_synonym: D-2-Amino-4-(methylthio)butyric acid
has_related_synonym: D-Methionin
has_related_synonym: MED
id: CHEBI:16867
in_subset: 3 STAR

oleandomycin
type: Class
subclass of: oleandomycins
imported from: chebi.owl
formula: C35H61NO12
inchi: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1
inchikey: RZPAKFUAFGMUPI-QESOVKLGSA-N
mass: 687.85830
monoisotopicmass: 687.419
has_alternative_id: CHEBI:14682
has_alternative_id: CHEBI:25659
has_alternative_id: CHEBI:7737
database_cross_reference: Beilstein:74476
database_cross_reference: CAS:3922-90-5
database_cross_reference: Drug_Central:1983
database_cross_reference: KEGG:C01946
database_cross_reference: LIPID_MAPS_instance:LMPK04000007
database_cross_reference: MetaCyc:OLEANDOMYCIN
has_exact_synonym: (3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
has_exact_synonym: Oleandomycin
has_obo_namespace: chebi_ontology
has_related_synonym: Amimycin
has_related_synonym: Landomycin
has_related_synonym: Matromycin
has_related_synonym: Romicil
id: CHEBI:16869
in_subset: 3 STAR

choline alfoscerate
type: Class
subclass of: sn-glycerol 3-phosphates
subclass of: CHEBI_36700
definition: A member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells.
imported from: chebi.owl
formula: C8H20NO6P
inchi: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
inchikey: SUHOQUVVVLNYQR-MRVPVSSYSA-N
mass: 257.22130
monoisotopicmass: 257.103
smiles: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
has_alternative_id: CHEBI:10646
has_alternative_id: CHEBI:12841
has_alternative_id: CHEBI:12847
has_alternative_id: CHEBI:14343
has_alternative_id: CHEBI:26697
has_alternative_id: CHEBI:41458
has_alternative_id: CHEBI:55397
has_alternative_id: CHEBI:76433
database_cross_reference: Beilstein:6062450
database_cross_reference: CAS:28319-77-9
database_cross_reference: DrugBank:DB04660
database_cross_reference: Drug_Central:627
database_cross_reference: HMDB:HMDB0000086
database_cross_reference: KEGG:C00670
database_cross_reference: KEGG:D07349
database_cross_reference: MetaCyc:L-1-GLYCERO-PHOSPHORYLCHOLINE
database_cross_reference: PDBeChem:CH5
database_cross_reference: PMID:21165396
database_cross_reference: PMID:21195433
database_cross_reference: PMID:22191561
database_cross_reference: PMID:22677751
database_cross_reference: PMID:22679745
database_cross_reference: PMID:22959283
database_cross_reference: PMID:23013274
database_cross_reference: PMID:23244432
database_cross_reference: PMID:23268258
database_cross_reference: PMID:23314552
database_cross_reference: PMID:23387341
database_cross_reference: PMID:23528493
database_cross_reference: PMID:24156263
database_cross_reference: PMID:24166560
database_cross_reference: PMID:6420466
database_cross_reference: Reaxys:3908444
database_cross_reference: Wikipedia:Alpha-GPC
has_exact_synonym: (2R)-2,3-dihydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate
has_related_synonym: Choline alphoscerate
has_related_synonym: Choline glycerophosphate
has_related_synonym: Cholini glycerophosphas
has_related_synonym: GPCho
has_related_synonym: Glicerofosfato de colina
has_related_synonym: Glycerol phosphorylcholine
has_related_synonym: Glycerol-3-phosphatidylcholine
has_related_synonym: Glycerophosphate de choline
has_related_synonym: Glycerophosphocholine
has_related_synonym: Glycerophosphorylcholine
has_related_synonym: L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt
has_related_synonym: L-alpha-Glycerophosphocholine
has_related_synonym: L-alpha-Glycerophosphorylcholine
has_related_synonym: alfoscerate de choline
has_related_synonym: alfoscerato de colina
has_related_synonym: alpha-Glycerophosphorylcholine
has_related_synonym: choline alfoscerate
has_related_synonym: cholini alfosceras
has_related_synonym: glycerol-3-phosphocholine
has_related_synonym: sn-3-GPC
has_related_synonym: sn-Glycero-3-phosphocholine
has_related_synonym: sn-glycero-3-phosphocholine
has_related_synonym: sn-glycerol 3-phosphocholine
id: CHEBI:16870
in_subset: 3 STAR

glycerol monophosphate
type: Class
subclass of: glycerol phosphate
imported from: chebi.owl
formula: C3H9O6P
has_alternative_id: CHEBI:10649
has_alternative_id: CHEBI:12849
has_alternative_id: CHEBI:35141
has_alternative_id: CHEBI:35772
database_cross_reference: CAS:27082-31-1
database_cross_reference: KEGG:C03189
has_exact_synonym: glycerol dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: glycerophosphoric acid
has_related_synonym: sn-Glyceryl phosphate
id: CHEBI:16890
in_subset: 3 STAR

glyoxylic acid
type: Class
subclass of: aldehydic acid
subclass of: CHEBI_35910
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36655
definition: A 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom.
imported from: chebi.owl
formula: C2H2O3
inchi: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
inchikey: HHLFWLYXYJOTON-UHFFFAOYSA-N
mass: 74.03548
monoisotopicmass: 74.000
smiles: [H]C(=O)C(O)=O
has_alternative_id: CHEBI:24421
has_alternative_id: CHEBI:42767
has_alternative_id: CHEBI:5509
database_cross_reference: Beilstein:741891
database_cross_reference: CAS:298-12-4
database_cross_reference: DrugBank:DB04343
database_cross_reference: Gmelin:25752
database_cross_reference: HMDB:HMDB0000119
database_cross_reference: KEGG:C00048
database_cross_reference: KNApSAcK:C00001186
database_cross_reference: MetaCyc:GLYOX
database_cross_reference: PDBeChem:GLV
database_cross_reference: PMID:11479160
database_cross_reference: PMID:16396466
database_cross_reference: PMID:22580421
database_cross_reference: PMID:23790896
database_cross_reference: Reaxys:741891
database_cross_reference: Wikipedia:Glyoxylic_acid
has_exact_synonym: GLYOXYLIC ACID
has_exact_synonym: Glyoxylic acid
has_exact_synonym: oxoacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Glyoxalate
has_related_synonym: Glyoxalsaeure
has_related_synonym: Glyoxylate
has_related_synonym: Glyoxylsaeure
has_related_synonym: alpha-ketoacetic acid
has_related_synonym: formylformic acid
has_related_synonym: oxalaldehydic acid
has_related_synonym: oxoethanoic acid
id: CHEBI:16891
in_subset: 3 STAR

pyrimidine
type: Class
subclass of: CHEBI_38313
subclass of: CHEBI_38627
definition: The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions.
imported from: chebi.owl
formula: C4H4N2
inchi: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
inchikey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
mass: 80.08804
monoisotopicmass: 80.037
smiles: c1cncnc1
has_alternative_id: CHEBI:14982
has_alternative_id: CHEBI:44847
has_alternative_id: CHEBI:8675
database_cross_reference: Beilstein:103894
database_cross_reference: CAS:289-95-2
database_cross_reference: Gmelin:49324
database_cross_reference: KEGG:C00396
database_cross_reference: PDBeChem:P1R
database_cross_reference: PMID:8070089
has_exact_synonym: PYRIMIDINE
has_exact_synonym: Pyrimidine
has_exact_synonym: pyrimidine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-Diazin
has_related_synonym: 1,3-Diazine
has_related_synonym: Metadiazine
has_related_synonym: Pyrimidin
has_related_synonym: Pyrimidine base
has_related_synonym: m-diazine
id: CHEBI:16898
in_subset: 3 STAR

D-mannitol
type: Class
subclass of: mannitol
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: The D-enantiomer of mannitol.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
inchikey: FBPFZTCFMRRESA-KVTDHHQDSA-N
mass: 182.17176
monoisotopicmass: 182.079
smiles: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
has_alternative_id: CHEBI:12996
has_alternative_id: CHEBI:130180
has_alternative_id: CHEBI:21050
has_alternative_id: CHEBI:44192
has_alternative_id: CHEBI:6686
database_cross_reference: Beilstein:1721898
database_cross_reference: CAS:69-65-8
database_cross_reference: DrugBank:DB00742
database_cross_reference: Drug_Central:935
database_cross_reference: Gmelin:83161
database_cross_reference: HMDB:HMDB0000765
database_cross_reference: KEGG:C00392
database_cross_reference: KEGG:D00062
database_cross_reference: KNApSAcK:C00001165
database_cross_reference: MetaCyc:MANNITOL
database_cross_reference: PDBeChem:MTL
database_cross_reference: PMID:11784135
database_cross_reference: PMID:12646037
database_cross_reference: PMID:15658873
database_cross_reference: PMID:15863337
database_cross_reference: PMID:16854081
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17420133
database_cross_reference: PMID:17827020
database_cross_reference: PMID:17973471
database_cross_reference: PMID:17979222
database_cross_reference: PMID:17983214
database_cross_reference: PMID:18207412
database_cross_reference: PMID:18220330
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: Reaxys:1721898
database_cross_reference: Wikipedia:Mannitol
has_exact_synonym: D-Mannitol
has_exact_synonym: D-mannitol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol
has_related_synonym: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol
has_related_synonym: (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: D-(-)-Mannitol
has_related_synonym: E 421
has_related_synonym: E-421
has_related_synonym: E421
has_related_synonym: Mannitol
has_related_synonym: Osmitrol
has_related_synonym: dulcite
has_related_synonym: manna sugar
has_related_synonym: mannite
has_related_synonym: mannitol
id: CHEBI:16899
in_subset: 3 STAR

chlorophyllide a
type: Class
subclass of: methyl ester
subclass of: CHEBI_36244
subclass of: CHEBI_38206
imported from: chebi.owl
formula: C35H34MgN4O5
inchi: InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1
inchikey: ANWUQYTXRXCEMZ-NYABAGMLSA-L
mass: 614.97300
monoisotopicmass: 614.238
has_alternative_id: CHEBI:13976
has_alternative_id: CHEBI:13977
has_alternative_id: CHEBI:23159
has_alternative_id: CHEBI:3633
database_cross_reference: Beilstein:5801116
database_cross_reference: CAS:14897-06-4
database_cross_reference: KEGG:C02139
database_cross_reference: KNApSAcK:C00007316
has_exact_synonym: Chlorophyllide a
has_obo_namespace: chebi_ontology
has_related_synonym: Chlorophyllid a
id: CHEBI:16900
in_subset: 3 STAR

4-nitroquinoline N-oxide
type: Class
subclass of: quinoline N-oxide
subclass of: CHEBI_35716
definition: A quinoline N-oxide carrying a nitro substituent at position 4.
imported from: chebi.owl
formula: C9H6N2O3
inchi: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
inchikey: YHQDZJICGQWFHK-UHFFFAOYSA-N
mass: 190.15550
monoisotopicmass: 190.038
smiles: [O-][N+](=O)c1cc[n+]([O-])c2ccccc12
has_alternative_id: CHEBI:12037
has_alternative_id: CHEBI:1917
has_alternative_id: CHEBI:20460
has_alternative_id: CHEBI:57944
database_cross_reference: CAS:56-57-5
database_cross_reference: KEGG:C03474
database_cross_reference: PMID:16448841
database_cross_reference: PMID:24105297
database_cross_reference: Reaxys:165756
database_cross_reference: Wikipedia:4-Nitroquinoline_1-oxide
has_exact_synonym: 4-Nitroquinoline N-oxide
has_exact_synonym: 4-nitroquinoline 1-oxide
has_exact_synonym: 4-nitroquinoline N-oxide
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Nitroquinoline 1-oxide
has_related_synonym: 4-Nitroquinoline-1-oxide
has_related_synonym: 4-Nitroquinoline-N-oxide
has_related_synonym: 4-nitroquinoline 1-oxide
has_related_synonym: Nitrochin
id: CHEBI:16907
in_subset: 3 STAR

NADH
type: Class
subclass of: NAD
subclass of: NAD(P)H
definition: A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide.
imported from: chebi.owl
formula: C21H29N7O14P2
inchikey: BOPGDPNILDQYTO-NNYOXOHSSA-N
mass: 665.44126
monoisotopicmass: 665.125
has_alternative_id: CHEBI:13395
has_alternative_id: CHEBI:13396
has_alternative_id: CHEBI:21902
has_alternative_id: CHEBI:44216
has_alternative_id: CHEBI:7423
database_cross_reference: Beilstein:79324
database_cross_reference: CAS:58-68-4
database_cross_reference: COMe:MOL000027
database_cross_reference: DrugBank:DB00157
database_cross_reference: Gmelin:544241
database_cross_reference: HMDB:HMDB0001487
database_cross_reference: KEGG:C00004
database_cross_reference: KNApSAcK:C00019343
database_cross_reference: PDBeChem:NAI
database_cross_reference: PMID:11259315
database_cross_reference: PMID:19459318
database_cross_reference: Reaxys:79324
database_cross_reference: Wikipedia:Nicotinamide_adenine_dinucleotide
has_exact_synonym: NADH
has_exact_synonym: adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
has_related_synonym: DPNH
has_related_synonym: Reduced nicotinamide adenine dinucleotide
has_related_synonym: nicotinamide adenine dinucleotide (reduced)
id: CHEBI:16908
in_subset: 3 STAR

salicylic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: salicylate
definition: 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.
imported from: chebi.owl
formula: C7H6O3
inchi: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
inchikey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
mass: 138.12070
monoisotopicmass: 138.032
smiles: OC(=O)c1ccccc1O
has_alternative_id: CHEBI:26597
has_alternative_id: CHEBI:45521
has_alternative_id: CHEBI:9006
database_cross_reference: Beilstein:774890
database_cross_reference: CAS:69-72-7
database_cross_reference: DrugBank:DB00936
database_cross_reference: Drug_Central:2416
database_cross_reference: Gmelin:3418
database_cross_reference: HMDB:HMDB0001895
database_cross_reference: KEGG:C00805
database_cross_reference: KEGG:D00097
database_cross_reference: KNApSAcK:C00000206
database_cross_reference: LINCS:LSM-4763
database_cross_reference: MetaCyc:CPD-110
database_cross_reference: PDBeChem:SAL
database_cross_reference: PMID:11016405
database_cross_reference: PMID:12865403
database_cross_reference: PMID:1650428
database_cross_reference: PMID:19400653
database_cross_reference: PMID:19816125
database_cross_reference: PMID:22770225
database_cross_reference: PMID:3425858
database_cross_reference: Reaxys:774890
database_cross_reference: Wikipedia:Salicylic_Acid
has_exact_synonym: 2-hydroxybenzoic acid
has_exact_synonym: Salicylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-HYDROXYBENZOIC ACID
has_related_synonym: 2-carboxyphenol
has_related_synonym: o-Hydroxybenzoic acid
has_related_synonym: o-carboxyphenol
has_related_synonym: o-hydroxybenzoic acid
id: CHEBI:16914
in_subset: 3 STAR

oligosaccharide phosphate
type: Class
subclass of: carbohydrate phosphate
subclass of: CHEBI_63563
definition: An oligosaccharide derivative in which at least one hydroxy group has been phosphorylated.
imported from: chebi.owl
has_alternative_id: CHEBI:14693
has_alternative_id: CHEBI:25677
has_alternative_id: CHEBI:7760
has_obo_namespace: chebi_ontology
has_related_synonym: oligosaccharide phosphates
id: CHEBI:16916
in_subset: 3 STAR

gallate
type: Class
subclass of: CHEBI_36085
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: gallic acid
definition: A trihydroxybenzoate that is the conjugate base of gallic acid.
imported from: chebi.owl
formula: C7H5O5
inchi: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1
inchikey: LNTHITQWFMADLM-UHFFFAOYSA-M
mass: 169.11160
monoisotopicmass: 169.014
smiles: Oc1cc(cc(O)c1O)C([O-])=O
has_alternative_id: CHEBI:11686
has_alternative_id: CHEBI:14291
has_alternative_id: CHEBI:24178
database_cross_reference: Beilstein:3907457
database_cross_reference: Gmelin:328003
database_cross_reference: KEGG:C01424
database_cross_reference: MetaCyc:CPD-183
database_cross_reference: Reaxys:3907457
database_cross_reference: UM-BBD_compID:c0006
has_exact_synonym: 3,4,5-trihydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4,5-trihydroxybenzoate
id: CHEBI:16918
in_subset: 3 STAR

creatine
type: Class
subclass of: glycine derivative
subclass of: guanidines
definition: A glycine derivative having methyl and amidino groups attached to the nitrogen.
imported from: chebi.owl
formula: C4H9N3O2
inchi: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
inchikey: CVSVTCORWBXHQV-UHFFFAOYSA-N
mass: 131.13328
monoisotopicmass: 131.069
smiles: CN(CC(O)=O)C(N)=N
has_alternative_id: CHEBI:14028
has_alternative_id: CHEBI:23404
has_alternative_id: CHEBI:3909
has_alternative_id: CHEBI:41678
database_cross_reference: Beilstein:907175
database_cross_reference: CAS:57-00-1
database_cross_reference: DrugBank:DB00148
database_cross_reference: Drug_Central:4661
database_cross_reference: Gmelin:240513
database_cross_reference: HMDB:HMDB0000064
database_cross_reference: KEGG:C00300
database_cross_reference: MetaCyc:CREATINE
database_cross_reference: PDBeChem:CRN
database_cross_reference: PMID:11356982
database_cross_reference: PMID:11483809
database_cross_reference: PMID:11867929
database_cross_reference: PMID:12085493
database_cross_reference: PMID:12184144
database_cross_reference: PMID:12878267
database_cross_reference: PMID:16445883
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17253521
database_cross_reference: PMID:18555535
database_cross_reference: PMID:19082141
database_cross_reference: PMID:19651674
database_cross_reference: PMID:19741514
database_cross_reference: PMID:19968328
database_cross_reference: PMID:21556832
database_cross_reference: PMID:21660517
database_cross_reference: PMID:21698493
database_cross_reference: PMID:22038587
database_cross_reference: PMID:22101931
database_cross_reference: PMID:22196490
database_cross_reference: PMID:22252611
database_cross_reference: PMID:22347384
database_cross_reference: PMID:22386973
database_cross_reference: PMID:22422801
database_cross_reference: PMID:22429992
database_cross_reference: PMID:22465051
database_cross_reference: PMID:22521466
database_cross_reference: PMID:7752905
database_cross_reference: Reaxys:907175
database_cross_reference: Wikipedia:Creatine
has_exact_synonym: Creatine
has_exact_synonym: N-[amino(imino)methyl]-N-methylglycine
has_obo_namespace: chebi_ontology
has_related_synonym: ((amino(imino)methyl)(methyl)amino)acetic acid
has_related_synonym: (N-methylcarbamimidamido)acetic acid
has_related_synonym: (alpha-methylguanido)acetic acid
has_related_synonym: Creatin
has_related_synonym: Kreatin
has_related_synonym: Methylglycocyamine
has_related_synonym: N-(aminoiminomethyl)-N-methylglycine
has_related_synonym: N-Methyl-N-guanylglycine
has_related_synonym: N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
has_related_synonym: N-amidinosarcosine
has_related_synonym: N-carbamimidoyl-N-methylglycine
has_related_synonym: N-methyl-N-guanylglycine
has_related_synonym: alpha-Methylguanidino acetic acid
id: CHEBI:16919
in_subset: 3 STAR

5-oxo-D-proline
type: Class
subclass of: 5-oxoproline
subclass of: CHEBI_84185
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is enantiomer of
  some values from: 5-oxo-L-proline
definition: The D-enantiomer of 5-oxoproline.
imported from: chebi.owl
formula: C5H7NO3
inchi: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
inchikey: ODHCTXKNWHHXJC-GSVOUGTGSA-N
mass: 129.11400
monoisotopicmass: 129.043
smiles: OC(=O)[C@H]1CCC(=O)N1
has_alternative_id: CHEBI:12152
has_alternative_id: CHEBI:20618
has_alternative_id: CHEBI:2112
database_cross_reference: Beilstein:82133
database_cross_reference: CAS:4042-36-8
database_cross_reference: DrugBank:DB03088
database_cross_reference: Gmelin:1473408
database_cross_reference: HMDB:HMDB0000267
database_cross_reference: KEGG:C02237
database_cross_reference: MetaCyc:CPD-656
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:82133
has_exact_synonym: (2R)-5-oxopyrrolidine-2-carboxylic acid
has_exact_synonym: 5-Oxo-D-proline
has_exact_synonym: 5-oxo-D-proline
has_obo_namespace: chebi_ontology
has_related_synonym: D-5-Pyrrolidone-2-carboxylic acid
has_related_synonym: D-Pyroglutamic acid
id: CHEBI:16924
in_subset: 3 STAR

6-phospho-5-dehydro-2-deoxy-D-gluconic acid
type: Class
subclass of: ketoaldonic acid phosphate
definition: A ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position.
imported from: chebi.owl
formula: C6H11O9P
inchi: InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1
inchikey: OLUPOJQIFXQXIT-CVYQJGLWSA-N
mass: 258.11990
monoisotopicmass: 258.014
smiles: O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O
has_alternative_id: CHEBI:1075
has_alternative_id: CHEBI:12116
has_alternative_id: CHEBI:12229
has_alternative_id: CHEBI:19551
has_alternative_id: CHEBI:20751
has_alternative_id: CHEBI:2230
database_cross_reference: KEGG:C04456
has_exact_synonym: 2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Dehydro-2-deoxy-D-gluconate 6-phosphate
has_related_synonym: 5-dehydro-2-deoxy-D-gluconate 6-phosphate
has_related_synonym: 6-Phospho-5-dehydro-2-deoxy-D-gluconate
has_related_synonym: 6-phospho-5-dehydro-2-deoxy-D-gluconate
id: CHEBI:16925
in_subset: 3 STAR

sn-glycero-3-phosphoethanolamine
type: Class
subclass of: CHEBI_52330
imported from: chebi.owl
formula: C5H14NO6P
inchi: InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
inchikey: JZNWSCPGTDBMEW-YFKPBYRVSA-N
mass: 215.14156
monoisotopicmass: 215.056
smiles: [H][C@](O)(CO)COP(O)(=O)OCCN
has_alternative_id: CHEBI:10647
has_alternative_id: CHEBI:12842
has_alternative_id: CHEBI:26699
database_cross_reference: KEGG:C01233
has_exact_synonym: 2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate
has_exact_synonym: sn-glycero-3-Phosphoethanolamine
has_obo_namespace: chebi_ontology
has_related_synonym: Glycerophosphoethanolamine
id: CHEBI:16929
in_subset: 3 STAR

L-rhamnofuranose
type: Class
subclass of: CHEBI_62345
definition: The furanose form of L-rhamnose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1
inchikey: AFNUZVCFKQUDBJ-ZZWDRFIYSA-N
mass: 164.15650
monoisotopicmass: 164.068
smiles: C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O
has_alternative_id: CHEBI:13157
has_alternative_id: CHEBI:6289
database_cross_reference: KEGG:C02431
has_exact_synonym: 6-deoxy-L-mannofuranose
has_exact_synonym: L-Rhamnofuranose
has_exact_synonym: L-rhamnofuranose
has_obo_namespace: chebi_ontology
id: CHEBI:16935
in_subset: 3 STAR

lipid X
type: Class
subclass of: N-acyl-D-glucosamine 1-phosphate
definition: An N-acyl-D-glucosamine 1-phosphate where the N-acyl group is (R)-3-hydroxytetradecanoyl and carrying an additional (R)-3-hydroxytetradecanoyl group at the 3-position.
imported from: chebi.owl
formula: C34H66NO12P
inchi: InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
inchikey: HEHQDWUWJVPREQ-XQJZMFRCSA-N
mass: 711.86114
monoisotopicmass: 711.432
has_alternative_id: CHEBI:11413
has_alternative_id: CHEBI:19303
has_alternative_id: CHEBI:870
database_cross_reference: Beilstein:4629355
database_cross_reference: CAS:86559-73-1
database_cross_reference: KEGG:C04824
database_cross_reference: LIPID_MAPS_instance:LMSL01020001
database_cross_reference: PDBeChem:LP5
has_exact_synonym: 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose
has_exact_synonym: Lipid X
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate
has_related_synonym: 2,3-Bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosaminyl 1-phosphate
id: CHEBI:16942
in_subset: 3 STAR

beta-alanine
type: Class
subclass of: CHEBI_83820
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_63070
definition: A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
inchikey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
mass: 89.09322
monoisotopicmass: 89.048
smiles: NCCC(O)=O
has_alternative_id: CHEBI:10343
has_alternative_id: CHEBI:12389
has_alternative_id: CHEBI:22821
has_alternative_id: CHEBI:41050
database_cross_reference: Beilstein:906793
database_cross_reference: CAS:107-95-9
database_cross_reference: DrugBank:DB03107
database_cross_reference: Gmelin:49614
database_cross_reference: HMDB:HMDB0000056
database_cross_reference: KEGG:C00099
database_cross_reference: KEGG:D07561
database_cross_reference: KNApSAcK:C00001333
database_cross_reference: MetaCyc:B-ALANINE
database_cross_reference: PDBeChem:BAL
database_cross_reference: PMID:11139233
database_cross_reference: PMID:11850512
database_cross_reference: PMID:12107759
database_cross_reference: PMID:12887142
database_cross_reference: PMID:14363188
database_cross_reference: PMID:16934791
database_cross_reference: PMID:18528519
database_cross_reference: PMID:18613640
database_cross_reference: PMID:19239140
database_cross_reference: PMID:19955842
database_cross_reference: PMID:20199122
database_cross_reference: PMID:20386120
database_cross_reference: PMID:20479615
database_cross_reference: PMID:20994958
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:906793
database_cross_reference: Wikipedia:Beta-Alanine
has_exact_synonym: 3-aminopropanoic acid
has_exact_synonym: BETA-ALANINE
has_exact_synonym: beta-Alanine
has_exact_synonym: beta-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Aminopropionic acid
has_related_synonym: 3-aminopropanoic acid
has_related_synonym: H-beta-Ala-OH
has_related_synonym: bAla
has_related_synonym: beta-aminopropionic acid
has_related_synonym: omega-aminopropionic acid
id: CHEBI:16958
in_subset: 3 STAR

monoacylglycerol phosphate
type: Class
subclass of: glycerol phosphate
subclass of: CHEBI_37739
definition: Derivatives of phosphoglycerols which have only one of the alcohol groups of the glycerol backbone ester-linked with a fatty acid.
imported from: chebi.owl
has_alternative_id: CHEBI:14542
has_alternative_id: CHEBI:36570
has_alternative_id: CHEBI:6606
has_obo_namespace: chebi_ontology
has_related_synonym: Lysophospholipid
has_related_synonym: lysophospholipids
has_related_synonym: monoacylglycerol phosphates
has_related_synonym: monoacylglycerophosphate
has_related_synonym: monoacylglycerophosphates
id: CHEBI:16961
in_subset: 3 STAR

heteroglycan
type: Class
subclass of: polysaccharide
definition: A polysaccharide composed of two or more different types of monosaccharides,
imported from: chebi.owl
has_alternative_id: CHEBI:14394
has_alternative_id: CHEBI:24534
has_alternative_id: CHEBI:5688
database_cross_reference: KEGG:C01923
has_exact_synonym: Heteroglycan
has_obo_namespace: chebi_ontology
has_related_synonym: Heteropolysaccharide
has_related_synonym: heteroglycans
id: CHEBI:16966
in_subset: 3 STAR

1-acyl-sn-glycerol 3-phosphate
type: Class
subclass of: monoacyl-sn-glycerol 3-phosphate
subclass of: CHEBI_76629
imported from: chebi.owl
formula: C4H8O7PR
mass: 199.07590
monoisotopicmass: 199.001
smiles: O[C@H](COC([*])=O)COP(O)(O)=O
has_alternative_id: CHEBI:11227
has_alternative_id: CHEBI:18993
has_alternative_id: CHEBI:590
database_cross_reference: KEGG:C00681
database_cross_reference: PMID:21376640
has_exact_synonym: 1-Acyl-sn-glycerol 3-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-acyl-sn-glycerol 3-phosphates
has_related_synonym: 2-Lysophosphatidate
has_related_synonym: Lysophosphatidate
has_related_synonym: Lysophosphatidic acid
has_related_synonym: lysophosphatidic acid
id: CHEBI:16975
in_subset: 3 STAR

hygromycin B
type: Class
subclass of: hygromycin
subclass of: CHEBI_71989
imported from: chebi.owl
formula: C20H37N3O13
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
inchikey: GRRNUXAQVGOGFE-NZSRVPFOSA-N
mass: 527.52010
monoisotopicmass: 527.233
has_alternative_id: CHEBI:14426
has_alternative_id: CHEBI:24752
has_alternative_id: CHEBI:43202
has_alternative_id: CHEBI:5821
database_cross_reference: Beilstein:6755837
database_cross_reference: CAS:31282-04-9
database_cross_reference: KEGG:C01925
database_cross_reference: PDBeChem:HYG
has_exact_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
has_exact_synonym: HYGROMYCIN B
has_exact_synonym: Hygromycin B
has_obo_namespace: chebi_ontology
has_related_synonym: Antibiotic A-396-II
has_related_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
id: CHEBI:16976
in_subset: 3 STAR

L-alanine
type: Class
subclass of: L-alpha-amino acid
subclass of: alanine
subclass of: pyruvate family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-alanine
definition: The L-enantiomer of alanine.
imported from: chebi.owl
formula: C3H7NO2
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
inchikey: QNAYBMKLOCPYGJ-REOHCLBHSA-N
mass: 89.09322
monoisotopicmass: 89.048
smiles: C[C@H](N)C(O)=O
has_alternative_id: CHEBI:13069
has_alternative_id: CHEBI:21216
has_alternative_id: CHEBI:40734
has_alternative_id: CHEBI:40735
has_alternative_id: CHEBI:46308
has_alternative_id: CHEBI:6171
database_cross_reference: Beilstein:1720248
database_cross_reference: CAS:56-41-7
database_cross_reference: DrugBank:DB00160
database_cross_reference: Drug_Central:4255
database_cross_reference: ECMDB:ECMDB00161
database_cross_reference: Gmelin:49628
database_cross_reference: HMDB:HMDB0000161
database_cross_reference: KEGG:C00041
database_cross_reference: KEGG:D00012
database_cross_reference: KNApSAcK:C00001332
database_cross_reference: MetaCyc:ALPHA-ALANINE
database_cross_reference: PDBeChem:ALA_LFOH
database_cross_reference: PMID:18235971
database_cross_reference: PMID:22735334
database_cross_reference: PMID:3275662
database_cross_reference: Reaxys:1720248
database_cross_reference: Wikipedia:Alanine
database_cross_reference: YMDB:YMDB00154
has_exact_synonym: L-Alanine
has_exact_synonym: L-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-aminopropanoic acid
has_related_synonym: (S)-2-aminopropanoic acid
has_related_synonym: (S)-alanine
has_related_synonym: A
has_related_synonym: ALANINE
has_related_synonym: Ala
has_related_synonym: L-2-Aminopropionic acid
has_related_synonym: L-Alanin
has_related_synonym: L-alpha-Alanine
has_related_synonym: L-alpha-alanine
id: CHEBI:16977
in_subset: 3 STAR

(R,R)-butane-2,3-diol
type: Class
subclass of: CHEBI_62064
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S,S)-butane-2,3-diol
definition: The (R,R) diastereoisomer of butane-2,3-diol.
imported from: chebi.owl
formula: C4H10O2
inchi: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
inchikey: OWBTYPJTUOEWEK-QWWZWVQMSA-N
mass: 90.12100
monoisotopicmass: 90.068
smiles: C[C@@H](O)[C@@H](C)O
has_alternative_id: CHEBI:11017
has_alternative_id: CHEBI:18709
has_alternative_id: CHEBI:357
has_alternative_id: CHEBI:41249
database_cross_reference: Beilstein:1718901
database_cross_reference: CAS:24347-58-8
database_cross_reference: DrugBank:DB02418
database_cross_reference: Gmelin:141781
database_cross_reference: KEGG:C03044
database_cross_reference: PDBeChem:BU3
has_exact_synonym: (2R,3R)-butane-2,3-diol
has_exact_synonym: (R,R)-Butane-2,3-diol
has_exact_synonym: (R,R)-butane-2,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (R,R)-(-)-butane-2,3-diol
has_related_synonym: (R,R)-2,3-BUTANEDIOL
has_related_synonym: (R,R)-2,3-Butanediol
has_related_synonym: (R,R)-2,3-Butylene glycol
id: CHEBI:16982
in_subset: 3 STAR

D-ribose
type: Class
subclass of: CHEBI_33942
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_46997
definition: A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde.
imported from: chebi.owl
formula: C5H10O5
mass: 150.12990
has_alternative_id: CHEBI:13011
has_alternative_id: CHEBI:21078
database_cross_reference: DrugBank:DB01936
database_cross_reference: PMID:24404872
database_cross_reference: PMID:24752650
has_exact_synonym: D-ribo-pentose
has_exact_synonym: D-ribose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Rib
id: CHEBI:16988
in_subset: 3 STAR

deoxyribonucleic acid
type: Class
subclass of: CHEBI_33696
definition: High molecular weight, linear polymers, composed of nucleotides containing deoxyribose and linked by phosphodiester bonds; DNA contain the genetic information of organisms.
imported from: chebi.owl
has_alternative_id: CHEBI:13302
has_alternative_id: CHEBI:21123
has_alternative_id: CHEBI:33698
has_alternative_id: CHEBI:4291
database_cross_reference: CAS:9007-49-2
database_cross_reference: KEGG:C00039
has_exact_synonym: Deoxyribonucleic acid
has_exact_synonym: deoxyribonucleic acids
has_obo_namespace: chebi_ontology
has_related_synonym: (Deoxyribonucleotide)m
has_related_synonym: (Deoxyribonucleotide)n
has_related_synonym: (Deoxyribonucleotide)n+m
has_related_synonym: DNA
has_related_synonym: DNAn
has_related_synonym: DNAn+1
has_related_synonym: DNS
has_related_synonym: Desoxyribonukleinsaeure
has_related_synonym: deoxyribonucleic acids
has_related_synonym: desoxyribose nucleic acid
has_related_synonym: thymus nucleic acid
id: CHEBI:16991
in_subset: 3 STAR

oxalic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: oxalate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_46904
definition: An alpha,omega-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2.
imported from: chebi.owl
formula: C2H2O4
inchi: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
inchikey: MUBZPKHOEPUJKR-UHFFFAOYSA-N
mass: 90.03490
monoisotopicmass: 89.995
smiles: OC(=O)C(O)=O
has_alternative_id: CHEBI:25730
has_alternative_id: CHEBI:44583
has_alternative_id: CHEBI:7811
database_cross_reference: Beilstein:385686
database_cross_reference: CAS:144-62-7
database_cross_reference: DrugBank:DB03902
database_cross_reference: Gmelin:2208
database_cross_reference: HMDB:HMDB0002329
database_cross_reference: KEGG:C00209
database_cross_reference: KNApSAcK:C00001198
database_cross_reference: LIPID_MAPS_instance:LMFA01170031
database_cross_reference: MetaCyc:OXALATE
database_cross_reference: PDBeChem:OXD
database_cross_reference: PMID:15587083
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:385686
database_cross_reference: Wikipedia:Oxalic_acid
has_exact_synonym: OXALIC ACID
has_exact_synonym: Oxalic acid
has_exact_synonym: oxalic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Ethandisaeure
has_related_synonym: Ethanedioic acid
has_related_synonym: H2ox
has_related_synonym: HOOCCOOH
has_related_synonym: Oxalsaeure
has_related_synonym: ethane-1,2-dioic acid
id: CHEBI:16995
in_subset: 3 STAR

propane-1,2-diol
type: Class
subclass of: glycol
subclass of: propane-1,2-diols
definition: The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze.
imported from: chebi.owl
formula: C3H8O2
inchi: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
inchikey: DNIAPMSPPWPWGF-UHFFFAOYSA-N
mass: 76.09442
monoisotopicmass: 76.052
smiles: CC(O)CO
has_alternative_id: CHEBI:14899
has_alternative_id: CHEBI:8469
database_cross_reference: CAS:57-55-6
database_cross_reference: DrugBank:DB01839
database_cross_reference: Drug_Central:4024
database_cross_reference: HMDB:HMDB0001881
database_cross_reference: KEGG:C00583
database_cross_reference: KEGG:D00078
database_cross_reference: KNApSAcK:C00007410
database_cross_reference: LINCS:LSM-36856
database_cross_reference: PMID:15665701
database_cross_reference: PMID:16078503
database_cross_reference: PMID:18346395
database_cross_reference: PMID:18845115
database_cross_reference: PMID:21616561
database_cross_reference: Reaxys:1340498
database_cross_reference: Wikipedia:Propylene_glycol
has_exact_synonym: Propane-1,2-diol
has_exact_synonym: propane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Propanediol
has_related_synonym: 1,2-Propylenglykol
has_related_synonym: 1,2-dihydroxypropane
has_related_synonym: 2-hydroxypropanol
has_related_synonym: CH3CH(OH)CH2OH
has_related_synonym: HOCH2CH(OH)CH3
has_related_synonym: HOCH2CH(OH)Me
has_related_synonym: MeCH(OH)CH2OH
has_related_synonym: PPD
has_related_synonym: Propylene glycol
has_related_synonym: alpha-propyleneglycol
has_related_synonym: isopropylene glycol
has_related_synonym: methyl glycol
has_related_synonym: methylethyl glycol
has_related_synonym: methylethylene glycol
has_related_synonym: monopropylene glycol
id: CHEBI:16997
in_subset: 3 STAR

D-phenylalanine
type: Class
subclass of: D-alpha-amino acid
subclass of: phenylalanine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-phenylalanine
definition: The D-enantiomer of phenylalanine.
imported from: chebi.owl
formula: C9H11NO2
inchi: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
inchikey: COLNVLDHVKWLRT-MRVPVSSYSA-N
mass: 165.18918
monoisotopicmass: 165.079
smiles: N[C@H](Cc1ccccc1)C(O)=O
has_alternative_id: CHEBI:13007
has_alternative_id: CHEBI:21067
has_alternative_id: CHEBI:42207
has_alternative_id: CHEBI:4224
database_cross_reference: Beilstein:2804068
database_cross_reference: CAS:673-06-3
database_cross_reference: DrugBank:DB02556
database_cross_reference: ECMDB:ECMDB20144
database_cross_reference: Gmelin:83219
database_cross_reference: KEGG:C02265
database_cross_reference: MetaCyc:CPD-216
database_cross_reference: PDBeChem:DPN
database_cross_reference: PMID:22382026
database_cross_reference: PMID:22397264
database_cross_reference: PMID:24464217
database_cross_reference: PMID:7114516
database_cross_reference: Reaxys:2804068
database_cross_reference: YMDB:YMDB00995
has_exact_synonym: (2R)-2-amino-3-phenylpropanoic acid
has_exact_synonym: D-PHENYLALANINE
has_exact_synonym: D-Phenylalanine
has_exact_synonym: D-phenylalanine
has_obo_namespace: chebi_ontology
has_related_synonym: D-Phe
has_related_synonym: D-alpha-Amino-beta-phenylpropionic acid
has_related_synonym: DPN
has_related_synonym: phenylalanine D-form
id: CHEBI:16998
in_subset: 3 STAR

N-acetylneuraminic acid
type: Class
subclass of: N-acetylneuraminic acids
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35418
definition: An N-acylneuraminic acid where the N-acyl group is specified as acetyl.
imported from: chebi.owl
formula: C11H19NO9
inchi: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1
inchikey: SQVRNKJHWKZAKO-LUWBGTNYSA-N
mass: 309.26990
monoisotopicmass: 309.106
has_alternative_id: CHEBI:21620
has_alternative_id: CHEBI:7214
database_cross_reference: Beilstein:2951361
database_cross_reference: CAS:131-48-6
database_cross_reference: KEGG:C00270
database_cross_reference: KNApSAcK:C00019584
database_cross_reference: PMID:14960498
database_cross_reference: PMID:16209099
database_cross_reference: PMID:16624269
database_cross_reference: PMID:18487279
database_cross_reference: PMID:19329108
database_cross_reference: PMID:7508418
database_cross_reference: Reaxys:1398688
database_cross_reference: Wikipedia:N-acetylneuraminic_acid
has_exact_synonym: 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid
has_exact_synonym: N-Acetylneuraminic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
has_related_synonym: Aceneuramic acid
has_related_synonym: Neu5Ac
has_related_synonym: NeuAc
has_related_synonym: O-sialic acid
has_related_synonym: aceneuramic acid
has_related_synonym: acide aceneuramique
has_related_synonym: acidium aceneuramicum
has_related_synonym: acido aceneuramico
id: CHEBI:17012
in_subset: 3 STAR

dTMP
type: Class
subclass of: thymidine 5'-monophosphate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_46960
definition: The neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate).
imported from: chebi.owl
formula: C10H15N2O8P
inchi: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
inchikey: GYOZYWVXFNDGLU-XLPZGREQSA-N
mass: 322.20850
monoisotopicmass: 322.057
has_alternative_id: CHEBI:10529
has_alternative_id: CHEBI:14092
has_alternative_id: CHEBI:15246
has_alternative_id: CHEBI:45759
has_alternative_id: CHEBI:45772
has_alternative_id: CHEBI:45926
has_alternative_id: CHEBI:46013
has_alternative_id: CHEBI:46036
has_alternative_id: CHEBI:47711
has_alternative_id: CHEBI:63549
database_cross_reference: Beilstein:47541
database_cross_reference: CAS:365-07-1
database_cross_reference: DrugBank:DB01643
database_cross_reference: HMDB:HMDB0001227
database_cross_reference: KEGG:C00364
database_cross_reference: KNApSAcK:C00019637
database_cross_reference: PDBeChem:TMPdF10
database_cross_reference: PDBeChem:TdF10
database_cross_reference: PMID:22512654
database_cross_reference: PMID:22761426
database_cross_reference: PMID:23149755
database_cross_reference: PMID:23288848
database_cross_reference: PMID:23362972
database_cross_reference: PMID:23501933
database_cross_reference: PMID:23518161
database_cross_reference: PMID:2559771
database_cross_reference: PMID:7110140
database_cross_reference: PMID:8647821
database_cross_reference: Reaxys:47541
database_cross_reference: Wikipedia:Thymidine_monophosphate
has_exact_synonym: 2'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
has_exact_synonym: 5'-thymidylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (dT)1
has_related_synonym: 5'-TMP
has_related_synonym: 5'-Thymidylic acid
has_related_synonym: 5-methyl-dUMP
has_related_synonym: THYMIDINE-5'-PHOSPHATE
has_related_synonym: TMP
has_related_synonym: Thymidine 5'-phosphate
has_related_synonym: Thymidine monophosphate
has_related_synonym: Thymidylate
has_related_synonym: Thymidylic acid
has_related_synonym: deoxyribosylthymine monophosphate
has_related_synonym: ribothymidine 5'-monophosphate
has_related_synonym: thymidine 5'-(dihydrogen phosphate)
has_related_synonym: thymidine 5'-phosphoric acid
has_related_synonym: thymidine-5'-monophosphoric acid
id: CHEBI:17013
in_subset: 3 STAR

riboflavin
type: Class
subclass of: flavin
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide.
imported from: chebi.owl
formula: C17H20N4O6
inchi: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
inchikey: AUNGANRZJHBGPY-SCRDCRAPSA-N
mass: 376.36390
monoisotopicmass: 376.138
has_alternative_id: CHEBI:15044
has_alternative_id: CHEBI:27299
has_alternative_id: CHEBI:45214
has_alternative_id: CHEBI:529204
has_alternative_id: CHEBI:8843
database_cross_reference: Beilstein:97831
database_cross_reference: CAS:83-88-5
database_cross_reference: DrugBank:DB00140
database_cross_reference: Drug_Central:2834
database_cross_reference: HMDB:HMDB0000244
database_cross_reference: KEGG:C00255
database_cross_reference: KEGG:D00050
database_cross_reference: KNApSAcK:C00001552
database_cross_reference: LINCS:LSM-4084
database_cross_reference: MetaCyc:RIBOFLAVIN
database_cross_reference: PDBeChem:RBF
database_cross_reference: PMID:16658098
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: Patent:US2807611
database_cross_reference: Patent:US2876169
database_cross_reference: Reaxys:97831
database_cross_reference: Wikipedia:Riboflavin
has_exact_synonym: 5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
has_exact_synonym: Riboflavin
has_exact_synonym: riboflavin
has_obo_namespace: chebi_ontology
has_related_synonym: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol
has_related_synonym: 6,7-dimethyl-9-D-ribitylisoalloxazine
has_related_synonym: 7,8-Dimethyl-10-ribitylisoalloxazine
has_related_synonym: 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione
has_related_synonym: 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine
has_related_synonym: E101
has_related_synonym: Lactoflavin
has_related_synonym: RIBOFLAVINE
has_related_synonym: Vitamin B2
has_related_synonym: riboflavin
has_related_synonym: riboflavina
has_related_synonym: riboflavine
has_related_synonym: riboflavinum
has_related_synonym: vitamin B2
has_related_synonym: vitamin G
id: CHEBI:17015
in_subset: 3 STAR

(R)-amygdalin
type: Class
subclass of: amygdalin
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An amygdalin in which the stereocentre on the cyanohydrin function has R-configuration.
imported from: chebi.owl
formula: C20H27NO11
inchi: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
inchikey: XUCIJNAGGSZNQT-JHSLDZJXSA-N
mass: 457.429
monoisotopicmass: 457.158
has_alternative_id: CHEBI:10997
has_alternative_id: CHEBI:18681
has_alternative_id: CHEBI:336
database_cross_reference: Beilstein:66856
database_cross_reference: CAS:29883-15-6
database_cross_reference: HMDB:HMDB0035030
database_cross_reference: KEGG:C08325
database_cross_reference: KNApSAcK:C00001437
database_cross_reference: MetaCyc:CPD-1125
database_cross_reference: PMID:10670815
database_cross_reference: PMID:12232058
database_cross_reference: PMID:12372866
database_cross_reference: PMID:12428943
database_cross_reference: PMID:12975776
database_cross_reference: PMID:16652960
database_cross_reference: PMID:16880611
database_cross_reference: PMID:17359643
database_cross_reference: PMID:20191348
database_cross_reference: PMID:25050339
database_cross_reference: PMID:25237385
database_cross_reference: PMID:26431391
database_cross_reference: PMID:26719286
database_cross_reference: PMID:27119432
database_cross_reference: PMID:7092570
database_cross_reference: Reaxys:66856
database_cross_reference: Wikipedia:Amygdalin
has_exact_synonym: (2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile
has_exact_synonym: (R)-Amygdalin
has_exact_synonym: (R)-amygdalin
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-D-mandelonitrile beta-D-gentiobioside
has_related_synonym: (R)-Amygdaloside
has_related_synonym: (R)-Laenitrile
has_related_synonym: D-(-)-mandelonitrile-beta-D-gentiobioside
has_related_synonym: D-amygdalin
has_related_synonym: D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside
id: CHEBI:17019
in_subset: 3 STAR

glucomannan
type: Class
subclass of: CHEBI_61298
definition: A heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain.
imported from: chebi.owl
has_alternative_id: CHEBI:11105
has_alternative_id: CHEBI:11106
has_alternative_id: CHEBI:18834
has_alternative_id: CHEBI:24263
has_alternative_id: CHEBI:283
has_alternative_id: CHEBI:5410
database_cross_reference: CAS:76081-94-2
database_cross_reference: KEGG:C01810
database_cross_reference: KEGG:C02101
database_cross_reference: KEGG:G11598
database_cross_reference: PMID:12356785
database_cross_reference: PMID:12569112
database_cross_reference: PMID:14983741
database_cross_reference: PMID:19108925
database_cross_reference: PMID:2840365
database_cross_reference: PMID:6096282
database_cross_reference: PMID:7872224
database_cross_reference: PMID:8365697
database_cross_reference: PMID:9742462
database_cross_reference: Reaxys:11315759
database_cross_reference: Reaxys:8188346
has_exact_synonym: Glucomannan
has_obo_namespace: chebi_ontology
has_related_synonym: (Glucomannan)n
has_related_synonym: (Glucomannan)n+1
has_related_synonym: Glucomannoglycan
id: CHEBI:17020
in_subset: 3 STAR

chitin
type: Class
subclass of: N-acylglucosamine
subclass of: aminoglycan
definition: An aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues.
imported from: chebi.owl
formula: H2O(C8H13NO5)n
has_alternative_id: CHEBI:13962
has_alternative_id: CHEBI:23099
has_alternative_id: CHEBI:3596
database_cross_reference: CAS:1398-61-4
database_cross_reference: KEGG:C00461
database_cross_reference: KEGG:G10483
has_exact_synonym: (1->4)-2-acetamido-2-deoxy-beta-D-glucan
has_exact_synonym: Chitin
has_exact_synonym: chitin
has_obo_namespace: chebi_ontology
has_related_synonym: [1,4-(N-Acetyl-beta-D-glucosaminyl)]n
has_related_synonym: [4)-beta-D-GlcpNAc(1->]n
has_related_synonym: beta-1,4-Poly-N-acetyl-D-glucosamine
id: CHEBI:17029
in_subset: 3 STAR

biliverdin
type: Class
subclass of: bilins
definition: A linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase.
imported from: chebi.owl
formula: C33H34N4O6
inchi: InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
inchikey: QBUVFDKTZJNUPP-BBROENKCSA-N
mass: 582.64642
monoisotopicmass: 582.248
smiles: CC1=C(CCC(O)=O)\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\c1[nH]c(\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O
has_alternative_id: CHEBI:13901
has_alternative_id: CHEBI:13902
has_alternative_id: CHEBI:22875
has_alternative_id: CHEBI:3102
has_alternative_id: CHEBI:41124
database_cross_reference: Beilstein:74351
database_cross_reference: CAS:114-25-0
database_cross_reference: DrugBank:DB02073
database_cross_reference: HMDB:HMDB0001008
database_cross_reference: KEGG:C00500
database_cross_reference: PDBeChem:BLA
database_cross_reference: PMID:14977878
database_cross_reference: PMID:19617398
database_cross_reference: Reaxys:74351
database_cross_reference: Wikipedia:Biliverdin
has_exact_synonym: Biliverdin
has_exact_synonym: biliverdin
has_obo_namespace: chebi_ontology
has_related_synonym: 8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione
has_related_synonym: BILIVERDINE IX ALPHA
has_related_synonym: Biliverdin IX alpha
has_related_synonym: Biliverdin IXalpha
has_related_synonym: Biliverdine
id: CHEBI:17033
in_subset: 3 STAR

D-glucurono-6,2-lactone
type: Class
subclass of: glucuronolactone
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4178
imported from: chebi.owl
formula: C6H8O6
inchi: InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1
inchikey: JBQGSJDKHSBLDG-MBMOQRBOSA-N
mass: 176.12412
monoisotopicmass: 176.032
has_alternative_id: CHEBI:12977
has_alternative_id: CHEBI:21019
has_alternative_id: CHEBI:4180
database_cross_reference: KEGG:C03387
has_exact_synonym: D-Glucurono-6,2-lactone
has_exact_synonym: D-glucurono-6,2-lactone
has_obo_namespace: chebi_ontology
id: CHEBI:17039
in_subset: 3 STAR

biphenyl-2-ol
type: Class
subclass of: hydroxybiphenyls
subclass of: Restriction
  on property: has role
  some values from: CHEBI_86328
subclass of: Restriction
  on property: has parent hydride
  some values from: biphenyl
definition: A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits.
imported from: chebi.owl
formula: C12H10O
inchi: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
inchikey: LLEMOWNGBBNAJR-UHFFFAOYSA-N
mass: 170.20720
monoisotopicmass: 170.073
smiles: Oc1ccccc1-c1ccccc1
has_alternative_id: CHEBI:1146
has_alternative_id: CHEBI:11591
has_alternative_id: CHEBI:19629
database_cross_reference: CAS:90-43-7
database_cross_reference: Drug_Central:4768
database_cross_reference: HMDB:HMDB0032582
database_cross_reference: KEGG:C02499
database_cross_reference: KEGG:D08367
database_cross_reference: PMID:14753781
database_cross_reference: PMID:23156781
database_cross_reference: PMID:23665931
database_cross_reference: PMID:24525378
database_cross_reference: Reaxys:606907
database_cross_reference: UM-BBD_compID:c0269
database_cross_reference: Wikipedia:Biphenyl-2-ol
has_exact_synonym: [1,1'-biphenyl]-2-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Biphenylol
has_related_synonym: 2-Hydroxybiphenyl
has_related_synonym: 2-Phenylphenol
has_related_synonym: 2-hydroxybiphenyl
has_related_synonym: Orthophenyl phenol
has_related_synonym: o-diphenylol
has_related_synonym: o-hydroxybiphenyl
has_related_synonym: o-hydroxydiphenyl
has_related_synonym: o-phenylphenol
id: CHEBI:17043
in_subset: 3 STAR

dinitrogen oxide
type: Class
subclass of: gas molecular entity
subclass of: CHEBI_35196
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream.
imported from: chebi.owl
formula: N2O
inchi: InChI=1S/N2O/c1-2-3
inchikey: GQPLMRYTRLFLPF-UHFFFAOYSA-N
mass: 44.01280
monoisotopicmass: 44.001
smiles: [O-][N+]#N
has_alternative_id: CHEBI:14661
has_alternative_id: CHEBI:25568
has_alternative_id: CHEBI:44250
has_alternative_id: CHEBI:7598
database_cross_reference: Beilstein:8137358
database_cross_reference: CAS:10024-97-2
database_cross_reference: Drug_Central:4238
database_cross_reference: Gmelin:2153410
database_cross_reference: KEGG:C00887
database_cross_reference: KEGG:D00102
database_cross_reference: PDBeChem:N2O
database_cross_reference: PMID:11159233
database_cross_reference: PMID:11811748
database_cross_reference: PMID:15316643
database_cross_reference: PMID:15644008
database_cross_reference: PMID:16179535
database_cross_reference: PMID:17093360
database_cross_reference: PMID:18992971
database_cross_reference: PMID:19910265
database_cross_reference: PMID:21622873
database_cross_reference: PMID:23643142
database_cross_reference: PMID:7880215
database_cross_reference: Reaxys:8137358
database_cross_reference: UM-BBD_compID:c0650
database_cross_reference: Wikipedia:Nitrous_oxide
has_exact_synonym: Dinitrogen oxide
has_exact_synonym: dinitrogen oxide
has_exact_synonym: oxidodinitrogen(N--N)
has_obo_namespace: chebi_ontology
has_related_synonym: Dinitrogen monoxide
has_related_synonym: Distickstoffmonoxid
has_related_synonym: E942
has_related_synonym: Lachgas
has_related_synonym: N2O
has_related_synonym: NNO
has_related_synonym: Nitrous oxide
has_related_synonym: R-744A
has_related_synonym: Stickstoff(I)-oxid
has_related_synonym: diazyne 1-oxide
has_related_synonym: factitious air
has_related_synonym: gaz hilarant
has_related_synonym: laughing gas
has_related_synonym: nitrogen protoxide
has_related_synonym: nitrogenium oxydulatum
has_related_synonym: nitrous oxide
has_related_synonym: oxyde nitreux
has_related_synonym: protoxyde d'azote
id: CHEBI:17045
in_subset: 3 STAR

fluoride
type: Class
subclass of: halide anion
subclass of: CHEBI_36895
imported from: chebi.owl
formula: F
inchi: InChI=1S/FH/h1H/p-1
inchikey: KRHYYFGTRYWZRS-UHFFFAOYSA-M
mass: 18.99840
monoisotopicmass: 18.998
smiles: [F-]
has_alternative_id: CHEBI:14271
has_alternative_id: CHEBI:49593
has_alternative_id: CHEBI:5113
database_cross_reference: CAS:16984-48-8
database_cross_reference: Gmelin:14905
database_cross_reference: KEGG:C00742
database_cross_reference: PDBeChem:F
has_exact_synonym: Fluoride
has_exact_synonym: fluoride
has_exact_synonym: fluoride(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: F(-)
has_related_synonym: F-
has_related_synonym: FLUORIDE ION
has_related_synonym: Fluoride ion
has_related_synonym: Fluorine anion
id: CHEBI:17051
in_subset: 3 STAR

L-aspartic acid
type: Class
subclass of: L-alpha-amino acid
subclass of: aspartate family amino acid
subclass of: aspartic acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is conjugate acid of
  some values from: L-aspartate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-aspartic acid
definition: The L-enantiomer of aspartic acid.
imported from: chebi.owl
formula: C4H7NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
inchikey: CKLJMWTZIZZHCS-REOHCLBHSA-N
mass: 133.10270
monoisotopicmass: 133.038
smiles: N[C@@H](CC(O)=O)C(O)=O
has_alternative_id: CHEBI:21247
has_alternative_id: CHEBI:40853
has_alternative_id: CHEBI:40900
has_alternative_id: CHEBI:40913
has_alternative_id: CHEBI:40942
has_alternative_id: CHEBI:6193
database_cross_reference: Beilstein:1723530
database_cross_reference: CAS:56-84-8
database_cross_reference: DrugBank:DB00128
database_cross_reference: Drug_Central:1550
database_cross_reference: ECMDB:ECMDB00191
database_cross_reference: Gmelin:3333
database_cross_reference: HMDB:HMDB0000191
database_cross_reference: KEGG:C00049
database_cross_reference: KEGG:D00013
database_cross_reference: KNApSAcK:C00001342
database_cross_reference: MetaCyc:L-ASPARTATE
database_cross_reference: PDBeChem:ASP
database_cross_reference: PMID:11568288
database_cross_reference: PMID:21359215
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1723530
database_cross_reference: YMDB:YMDB00896
has_exact_synonym: (2S)-2-aminobutanedioic acid
has_exact_synonym: L-Aspartic acid
has_exact_synonym: L-aspartic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-aminobutanedioic acid
has_related_synonym: (S)-2-aminosuccinic acid
has_related_synonym: 2-Aminosuccinic acid
has_related_synonym: ASPARTIC ACID
has_related_synonym: Asp
has_related_synonym: D
has_related_synonym: L-Asparaginsaeure
id: CHEBI:17053
in_subset: 3 STAR

1-carboxyvinyl carboxyphosphonate
type: Class
subclass of: CHEBI_37592
subclass of: CHEBI_37735
definition: An organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents.
imported from: chebi.owl
formula: C4H5O7P
inchi: InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)
inchikey: LPUFGTSGSICQBX-UHFFFAOYSA-N
mass: 196.05206
monoisotopicmass: 195.977
smiles: OC(=O)C(=C)OP(O)(=O)C(O)=O
has_alternative_id: CHEBI:11252
has_alternative_id: CHEBI:19033
has_alternative_id: CHEBI:617
database_cross_reference: KEGG:C06367
database_cross_reference: KNApSAcK:C00000783
has_exact_synonym: 1-Carboxyvinyl carboxyphosphonate
has_exact_synonym: 1-carboxyethenyl hydrogen carboxyphosphonate
has_obo_namespace: chebi_ontology
has_related_synonym: Carboxyphosphonoenolpyruvate
id: CHEBI:17056
in_subset: 3 STAR

cellobiose
type: Class
subclass of: glycosylglucose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycosylglucose consisting of two glucose units linked via a beta(1->4) bond.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
inchikey: GUBGYTABKSRVRQ-CUHNMECISA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:13952
has_alternative_id: CHEBI:23061
has_alternative_id: CHEBI:3522
database_cross_reference: Beilstein:1292744
database_cross_reference: CAS:528-50-7
database_cross_reference: DrugBank:DB02061
database_cross_reference: KEGG:C00185
database_cross_reference: KNApSAcK:C00001134
database_cross_reference: PMID:19669625
database_cross_reference: PMID:19968554
database_cross_reference: Wikipedia:Cellobiose
has_exact_synonym: Cellobiose
has_exact_synonym: beta-D-glucopyranosyl-(1->4)-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-Glucopyranosyl-4-D-glucopyranose
has_related_synonym: 4-(beta-D-glucosido)-D-glucose
has_related_synonym: 4-O-beta-D-glucopyranosyl-D-glucopyranose
has_related_synonym: 4-beta-D-glucopyranosyl-D-glucopyranose
has_related_synonym: D-(+)-cellobiose
has_related_synonym: D-celiobiose
has_related_synonym: D-cellobiose
has_related_synonym: D-glucosyl-beta-(1-4)-D-glucose
has_related_synonym: cellose
id: CHEBI:17057
in_subset: 3 STAR

2-methylcholine
type: Class
subclass of: cholines
imported from: chebi.owl
formula: C6H16NO
inchi: InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1
inchikey: JPKKMFOXWKNEEN-UHFFFAOYSA-N
mass: 118.19738
monoisotopicmass: 118.123
smiles: CC(O)C[N+](C)(C)C
has_alternative_id: CHEBI:11617
has_alternative_id: CHEBI:1202
has_alternative_id: CHEBI:19694
database_cross_reference: Beilstein:1738004
database_cross_reference: CAS:7562-87-0
database_cross_reference: Gmelin:362803
database_cross_reference: KEGG:C02224
has_exact_synonym: 2-Methylcholine
has_exact_synonym: 2-hydroxy-N,N,N-trimethylpropanaminium
has_exact_synonym: 2-methylcholine
has_obo_namespace: chebi_ontology
has_related_synonym: beta-Methylcholine
has_related_synonym: beta-methylcholine
id: CHEBI:17059
in_subset: 3 STAR

D-glutamine
type: Class
subclass of: D-alpha-amino acid
subclass of: glutamine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-glutamine
definition: The D-enantiomer of glutamine.
imported from: chebi.owl
formula: C5H10N2O3
inchi: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
inchikey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
mass: 146.14458
monoisotopicmass: 146.069
smiles: N[C@H](CCC(N)=O)C(O)=O
has_alternative_id: CHEBI:12980
has_alternative_id: CHEBI:21024
has_alternative_id: CHEBI:4184
database_cross_reference: Beilstein:1723796
database_cross_reference: CAS:5959-95-5
database_cross_reference: DrugBank:DB02174
database_cross_reference: ECMDB:ECMDB03423
database_cross_reference: Gmelin:1318700
database_cross_reference: HMDB:HMDB0003423
database_cross_reference: KEGG:C00819
database_cross_reference: MetaCyc:GLUTAMIDE
database_cross_reference: PDBeChem:DGN
database_cross_reference: PMID:21048866
database_cross_reference: PMID:21182880
database_cross_reference: PMID:22291598
database_cross_reference: PMID:3697715
database_cross_reference: PMID:7197365
database_cross_reference: Patent:WO2011109119
database_cross_reference: Reaxys:1723796
database_cross_reference: YMDB:YMDB00990
has_exact_synonym: D-Glutamine
has_exact_synonym: D-glutamine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2,5-diamino-5-oxopentanoic acid
has_related_synonym: (2R)-2-amino-4-carbamoylbutanoic acid
has_related_synonym: (R)-2,5-diamino-5-oxopentanoic acid
has_related_synonym: D-2-Aminoglutaramic acid
has_related_synonym: D-Glutamin
has_related_synonym: D-Glutaminsaeure-5-amid
has_related_synonym: DGN
id: CHEBI:17061
in_subset: 3 STAR

primary aliphatic amine
type: Class
subclass of: CHEBI_32877
imported from: chebi.owl
formula: CH4NR
mass: 30.04920
monoisotopicmass: 30.034
smiles: NC[*]
has_alternative_id: CHEBI:13431
has_alternative_id: CHEBI:8749
database_cross_reference: KEGG:C00375
has_obo_namespace: chebi_ontology
has_related_synonym: RCH2NH2
has_related_synonym: primary aliphatic amines
id: CHEBI:17062
in_subset: 3 STAR

4-nitroaniline
type: Class
subclass of: nitroaniline
definition: A nitroaniline carrying a nitro group at position 4.
imported from: chebi.owl
charge: 0
formula: C6H6N2O2
inchi: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
inchikey: TYMLOMAKGOJONV-UHFFFAOYSA-N
mass: 138.12400
monoisotopicmass: 138.043
smiles: Nc1ccc(cc1)[N+]([O-])=O
has_alternative_id: CHEBI:12032
has_alternative_id: CHEBI:1910
has_alternative_id: CHEBI:20455
has_alternative_id: CHEBI:44545
database_cross_reference: Beilstein:508690
database_cross_reference: CAS:100-01-6
database_cross_reference: Gmelin:27331
database_cross_reference: KEGG:C02126
database_cross_reference: MetaCyc:4-NITROANILINE
database_cross_reference: PDBeChem:NIT
database_cross_reference: PMID:23090935
database_cross_reference: PMID:24116023
database_cross_reference: Reaxys:508690
database_cross_reference: Wikipedia:4-Nitroaniline
has_exact_synonym: 4-NITROANILINE
has_exact_synonym: 4-Nitroaniline
has_exact_synonym: 4-nitroaniline
has_obo_namespace: chebi_ontology
has_related_synonym: 1-amino-4-nitrobenzene
has_related_synonym: 4-Nitrobenzeneamine
has_related_synonym: 4-nitraniline
has_related_synonym: p-Nitroaniline
has_related_synonym: p-aminonitrobenzene
has_related_synonym: p-nitraniline
has_related_synonym: p-nitrophenylamine
id: CHEBI:17064
in_subset: 3 STAR

(R)-3-hydroxybutyric acid
type: Class
subclass of: 3-hydroxybutyric acid
subclass of: CHEBI_73693
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-3-hydroxybutyric acid
definition: The R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics.
imported from: chebi.owl
formula: C4H8O3
inchi: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
inchikey: WHBMMWSBFZVSSR-GSVOUGTGSA-N
mass: 104.10450
monoisotopicmass: 104.047
smiles: C[C@@H](O)CC(O)=O
has_alternative_id: CHEBI:18666
has_alternative_id: CHEBI:322
database_cross_reference: CAS:625-72-9
database_cross_reference: HMDB:HMDB0000011
database_cross_reference: KEGG:C01089
database_cross_reference: LIPID_MAPS_instance:LMFA01050243
database_cross_reference: MetaCyc:CPD-335
database_cross_reference: PMID:19304817
database_cross_reference: PMID:20699574
database_cross_reference: PMID:3679704
database_cross_reference: Patent:WO9312254
database_cross_reference: Reaxys:1720568
has_exact_synonym: (3R)-3-hydroxybutanoic acid
has_exact_synonym: (R)-3-Hydroxybutyric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-(-)-beta-hydroxybutyric acid
has_related_synonym: (R)-3-Hydroxybutanoic acid
has_related_synonym: 3-D-hydroxybutyric acid
has_related_synonym: D-3-hydroxybutyric acid
id: CHEBI:17066
in_subset: 3 STAR

glycolaldehyde
type: Class
subclass of: aldehyde
definition: The glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes.
imported from: chebi.owl
formula: C2H4O2
inchi: InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2
inchikey: WGCNASOHLSPBMP-UHFFFAOYSA-N
mass: 60.05196
monoisotopicmass: 60.021
smiles: [H]C(=O)CO
has_alternative_id: CHEBI:14347
has_alternative_id: CHEBI:24386
has_alternative_id: CHEBI:5474
database_cross_reference: Beilstein:506029
database_cross_reference: CAS:141-46-8
database_cross_reference: ECMDB:ECMDB02165
database_cross_reference: HMDB:HMDB0003344
database_cross_reference: KEGG:C00266
database_cross_reference: KNApSAcK:C00007457
database_cross_reference: MetaCyc:GLYCOLALDEHYDE
database_cross_reference: PMID:20960220
database_cross_reference: PMID:21378371
database_cross_reference: PMID:21472960
database_cross_reference: PMID:21820089
database_cross_reference: PMID:23543734
database_cross_reference: Reaxys:506029
database_cross_reference: Wikipedia:Glycolaldehyde
database_cross_reference: YMDB:YMDB00343
has_exact_synonym: Glycolaldehyde
has_exact_synonym: glycolaldehyde
has_exact_synonym: hydroxyacetaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: GLYCOALDEHYDE
has_related_synonym: Glycolic aldehyde
has_related_synonym: Hydroxyacetaldehyde
has_related_synonym: Methylol formaldehyde
has_related_synonym: Monomethylolformaldehyde
has_related_synonym: glycollaldehyde
id: CHEBI:17071
in_subset: 3 STAR

streptomycin
type: Class
subclass of: streptomycins
subclass of: CHEBI_87113
subclass of: CHEBI_87114
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has role
  some values from: CHEBI_86328
definition: A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class
imported from: chebi.owl
formula: C21H39N7O12
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
inchikey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
mass: 581.57434
monoisotopicmass: 581.266
has_alternative_id: CHEBI:15119
has_alternative_id: CHEBI:26784
has_alternative_id: CHEBI:45745
has_alternative_id: CHEBI:9284
database_cross_reference: Beilstein:74498
database_cross_reference: CAS:57-92-1
database_cross_reference: DrugBank:DB01082
database_cross_reference: Drug_Central:2481
database_cross_reference: HMDB:HMDB0015214
database_cross_reference: KEGG:C00413
database_cross_reference: KEGG:D08531
database_cross_reference: MetaCyc:STREPTOMYCIN
database_cross_reference: PDBeChem:SRY
database_cross_reference: PMID:11228320
database_cross_reference: PMID:11905029
database_cross_reference: PMID:12118520
database_cross_reference: PMID:13030054
database_cross_reference: PMID:13116094
database_cross_reference: PMID:13136149
database_cross_reference: PMID:13596285
database_cross_reference: PMID:13691614
database_cross_reference: PMID:13985260
database_cross_reference: PMID:13990247
database_cross_reference: PMID:14623118
database_cross_reference: PMID:14828344
database_cross_reference: PMID:14852338
database_cross_reference: PMID:14939639
database_cross_reference: PMID:15081082
database_cross_reference: PMID:15137533
database_cross_reference: PMID:15207172
database_cross_reference: PMID:15686853
database_cross_reference: PMID:15736038
database_cross_reference: PMID:16904706
database_cross_reference: PMID:17105735
database_cross_reference: PMID:17238915
database_cross_reference: PMID:17429930
database_cross_reference: PMID:18173084
database_cross_reference: PMID:18916143
database_cross_reference: PMID:19052412
database_cross_reference: PMID:19335957
database_cross_reference: PMID:21350946
database_cross_reference: PMID:21362244
database_cross_reference: PMID:21593257
database_cross_reference: PMID:21937264
database_cross_reference: PMID:22101040
database_cross_reference: Pesticides:streptomycin
database_cross_reference: Reaxys:74498
database_cross_reference: Wikipedia:Streptomycin
has_exact_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
has_exact_synonym: STREPTOMYCIN
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: Kantrex
has_related_synonym: SM
has_related_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}
has_related_synonym: streomycin
has_related_synonym: streptomycin
id: CHEBI:17076
in_subset: 3 STAR

ketone
type: Class
subclass of: CHEBI_36586
definition: A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H).
imported from: chebi.owl
formula: COR2
monoisotopicmass: 27.995
smiles: [*]C([*])=O
has_alternative_id: CHEBI:13427
has_alternative_id: CHEBI:13646
has_alternative_id: CHEBI:24974
has_alternative_id: CHEBI:6127
has_alternative_id: CHEBI:8742
database_cross_reference: KEGG:C01450
database_cross_reference: Wikipedia:Ketone
has_exact_synonym: Ketone
has_exact_synonym: ketones
has_obo_namespace: chebi_ontology
has_related_synonym: Keton
has_related_synonym: R-CO-R'
has_related_synonym: a ketone
has_related_synonym: cetone
has_related_synonym: ketones
id: CHEBI:17087
in_subset: 3 STAR

monoacyl-sn-glycerol 3-phosphate
type: Class
subclass of: monoacylglycerol phosphate
subclass of: sn-glycerol 3-phosphates
definition: An sn-glycero-3-phosphate compound having a single unspecified acyl group at either position 1 or position 2.
imported from: chebi.owl
has_alternative_id: CHEBI:13726
has_alternative_id: CHEBI:22224
has_alternative_id: CHEBI:2460
database_cross_reference: KEGG:C03849
has_obo_namespace: chebi_ontology
has_related_synonym: Acyl-sn-glycerol 3-phosphate
has_related_synonym: acyl-sn-glycerol 3-phosphate
has_related_synonym: acyl-sn-glycerol 3-phosphates
id: CHEBI:17088
in_subset: 3 STAR

glycoprotein
type: Class
subclass of: CHEBI_36080
subclass of: CHEBI_63299
definition: A compound in which a carbohydrate component is covalently bound to a protein component.
imported from: chebi.owl
has_alternative_id: CHEBI:14349
has_alternative_id: CHEBI:5481
has_alternative_id: CHEBI:5493
database_cross_reference: KEGG:C00326
has_exact_synonym: Glycoprotein
has_exact_synonym: glycoproteins
has_obo_namespace: chebi_ontology
has_related_synonym: Glykoprotein
has_related_synonym: Glykoproteine
has_related_synonym: glicoproteina
has_related_synonym: glicoproteinas
has_related_synonym: glycoproteine
has_related_synonym: glycoproteines
id: CHEBI:17089
in_subset: 3 STAR

(1R,2R,3R)-prephytoene diphosphate
type: Class
subclass of: prephytoene diphosphate
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_50279
definition: The (1R,2R,3R)-diastereomer of prephytoene diphosphate.
imported from: chebi.owl
formula: C40H68O7P2
inchi: InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
inchikey: RVCNKTPCHZNAAO-UZDKSQMHSA-N
mass: 722.91124
monoisotopicmass: 722.444
has_alternative_id: CHEBI:26260
has_alternative_id: CHEBI:8400
database_cross_reference: KEGG:C03427
database_cross_reference: LIPID_MAPS_instance:LMPR01070253
has_exact_synonym: {(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: Prephytoene diphosphate
id: CHEBI:17090
in_subset: 3 STAR

biphenyl
type: Class
subclass of: benzenes
subclass of: biphenyls
subclass of: CHEBI_87034
subclass of: Restriction
  on property: has role
  some values from: CHEBI_86328
definition: A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops.
imported from: chebi.owl
formula: C12H10
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchikey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
mass: 154.20780
monoisotopicmass: 154.078
smiles: c1ccc(cc1)-c1ccccc1
has_alternative_id: CHEBI:13909
has_alternative_id: CHEBI:22887
has_alternative_id: CHEBI:3113
has_alternative_id: CHEBI:41238
database_cross_reference: Beilstein:1634058
database_cross_reference: CAS:92-52-4
database_cross_reference: Gmelin:3808
database_cross_reference: HMDB:HMDB0034437
database_cross_reference: KEGG:C06588
database_cross_reference: MetaCyc:BIPHENYL
database_cross_reference: PDBeChem:BNL
database_cross_reference: PMID:21337247
database_cross_reference: PMID:21575716
database_cross_reference: Pesticides:biphenyl
database_cross_reference: Reaxys:1634058
database_cross_reference: UM-BBD_compID:c0371
database_cross_reference: Wikipedia:Biphenyl
has_exact_synonym: 1,1'-biphenyl
has_exact_synonym: Biphenyl
has_exact_synonym: biphenyl
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1'-Biphenyl
has_related_synonym: 1,1'-Diphenyl
has_related_synonym: E230
has_related_synonym: Phenylbenzene
id: CHEBI:17097
in_subset: 3 STAR

veratraldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_51681
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
definition: A dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits.
imported from: chebi.owl
formula: C9H10O3
inchi: InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
inchikey: WJUFSDZVCOTFON-UHFFFAOYSA-N
mass: 166.17390
monoisotopicmass: 166.063
smiles: COc1ccc(C=O)cc1OC
has_alternative_id: CHEBI:15306
has_alternative_id: CHEBI:27280
has_alternative_id: CHEBI:9950
database_cross_reference: CAS:120-14-9
database_cross_reference: HMDB:HMDB0032138
database_cross_reference: KEGG:C02201
database_cross_reference: PMID:24639673
database_cross_reference: PMID:2486268
database_cross_reference: Reaxys:473899
database_cross_reference: Wikipedia:Veratraldehyde
has_exact_synonym: 3,4-dimethoxybenzaldehyde
has_exact_synonym: Veratraldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-Dimethoxybenzaldehyde
has_related_synonym: 3,4-dimethoxybenzaldehyde
has_related_synonym: Veratric aldehyde
id: CHEBI:17098
in_subset: 3 STAR

1-alkyl-sn-glycerol 3-phosphate
type: Class
subclass of: alkyl-sn-glycerol 3-phosphate
definition: An alkyl-sn-glycerol 3-phosphate in which the alkyl group is at position 1 of the sn-glycerol.
imported from: chebi.owl
formula: C3H8O6PR
mass: 171.06580
monoisotopicmass: 171.006
smiles: O[C@H](CO[*])COP(O)(O)=O
has_alternative_id: CHEBI:11216
has_alternative_id: CHEBI:11245
has_alternative_id: CHEBI:11246
has_alternative_id: CHEBI:18981
has_alternative_id: CHEBI:19015
has_alternative_id: CHEBI:603
has_alternative_id: CHEBI:654
database_cross_reference: KEGG:C03968
has_exact_synonym: 1-Alkyl-sn-glycerol 3-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Alkyl-sn-glycero-3-phosphate
has_related_synonym: 1-O-Alkyl-sn-glycerol 3-phosphate
has_related_synonym: 1-alkyl-sn-glycerol 3-phosphates
id: CHEBI:17106
in_subset: 3 STAR

D-arabinose
type: Class
subclass of: arabinose
imported from: chebi.owl
formula: C5H10O5
mass: 150.12990
has_alternative_id: CHEBI:12915
has_alternative_id: CHEBI:20914
has_alternative_id: CHEBI:4103
database_cross_reference: CAS:10323-20-3
database_cross_reference: KEGG:C00216
has_exact_synonym: D-Arabinose
has_exact_synonym: D-arabino-pentose
has_exact_synonym: D-arabinose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Ara
id: CHEBI:17108
in_subset: 3 STAR

erythritol
type: Class
subclass of: CHEBI_48299
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: The meso-diastereomer of butane-1,2,3,4-tetrol.
imported from: chebi.owl
formula: C4H10O4
inchi: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
inchikey: UNXHWFMMPAWVPI-ZXZARUISSA-N
mass: 122.11980
monoisotopicmass: 122.058
smiles: OC[C@H](O)[C@H](O)CO
has_alternative_id: CHEBI:14215
has_alternative_id: CHEBI:23946
has_alternative_id: CHEBI:372804
has_alternative_id: CHEBI:44263
has_alternative_id: CHEBI:4840
database_cross_reference: Beilstein:1719753
database_cross_reference: CAS:149-32-6
database_cross_reference: DrugBank:DB04481
database_cross_reference: Gmelin:82499
database_cross_reference: HMDB:HMDB0002994
database_cross_reference: KEGG:C00503
database_cross_reference: KNApSAcK:C00001161
database_cross_reference: MetaCyc:ERYTHRITOL
database_cross_reference: PDBeChem:MRY
database_cross_reference: PMID:12639570
database_cross_reference: PMID:163226
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17979222
database_cross_reference: PMID:18369603
database_cross_reference: PMID:19632091
database_cross_reference: PMID:22770225
database_cross_reference: PMID:23421980
database_cross_reference: PMID:23574577
database_cross_reference: PMID:23890177
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: PMID:9862657
database_cross_reference: Reaxys:1735878
database_cross_reference: Wikipedia:Erythritol
has_exact_synonym: Erythritol
has_exact_synonym: erythritol
has_exact_synonym: meso-erythritol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S)-butane-1,2,3,4-tetrol
has_related_synonym: Erythrit
has_related_synonym: Erythrite
has_related_synonym: Erythrol
has_related_synonym: L-erythritol
has_related_synonym: MESO-ERYTHRITOL
has_related_synonym: Phycite
has_related_synonym: Phycitol
has_related_synonym: erythro-tetritol
has_related_synonym: mesoerythritol
id: CHEBI:17113
in_subset: 3 STAR

L-serine
type: Class
subclass of: L-alpha-amino acid
subclass of: serine
subclass of: serine family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-serine
definition: The L-enantiomer of serine.
imported from: chebi.owl
formula: C3H7NO3
inchi: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
inchikey: MTCFGRXMJLQNBG-REOHCLBHSA-N
mass: 105.09262
monoisotopicmass: 105.043
smiles: N[C@@H](CO)C(O)=O
has_alternative_id: CHEBI:13167
has_alternative_id: CHEBI:21387
has_alternative_id: CHEBI:45440
has_alternative_id: CHEBI:45451
has_alternative_id: CHEBI:45590
has_alternative_id: CHEBI:45597
has_alternative_id: CHEBI:45677
has_alternative_id: CHEBI:6301
database_cross_reference: Beilstein:1721404
database_cross_reference: CAS:56-45-1
database_cross_reference: DrugBank:DB00133
database_cross_reference: Drug_Central:4127
database_cross_reference: ECMDB:ECMDB00187
database_cross_reference: Gmelin:2570
database_cross_reference: HMDB:HMDB0000187
database_cross_reference: KEGG:C00065
database_cross_reference: KEGG:D00016
database_cross_reference: KNApSAcK:C00001393
database_cross_reference: MetaCyc:SER
database_cross_reference: PDBeChem:SER
database_cross_reference: PMID:1650428
database_cross_reference: PMID:17439666
database_cross_reference: PMID:19062365
database_cross_reference: PMID:21956576
database_cross_reference: PMID:22265470
database_cross_reference: PMID:22393170
database_cross_reference: PMID:22547037
database_cross_reference: PMID:22566084
database_cross_reference: PMID:22566694
database_cross_reference: Reaxys:1721404
database_cross_reference: Wikipedia:L-serine
database_cross_reference: YMDB:YMDB00112
has_exact_synonym: L-Serine
has_exact_synonym: L-serine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-3-hydroxypropanoic acid
has_related_synonym: (S)-(-)-serine
has_related_synonym: (S)-2-amino-3-hydroxypropanoic acid
has_related_synonym: (S)-alpha-Amino-beta-hydroxypropionic acid
has_related_synonym: (S)-serine
has_related_synonym: L-(-)-serine
has_related_synonym: L-2-Amino-3-hydroxypropionic acid
has_related_synonym: L-3-Hydroxy-2-aminopropionic acid
has_related_synonym: L-3-Hydroxy-alanine
has_related_synonym: L-Ser
has_related_synonym: L-Serin
has_related_synonym: S
has_related_synonym: SERINE
has_related_synonym: Ser
has_related_synonym: Serine
has_related_synonym: beta-Hydroxy-L-alanine
has_related_synonym: beta-Hydroxyalanine
id: CHEBI:17115
in_subset: 3 STAR

aldehydo-D-galactose
type: Class
subclass of: D-galactose
subclass of: CHEBI_37662
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37617
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1
inchikey: GZCGUPFRVQAUEE-KCDKBNATSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:20956
database_cross_reference: Beilstein:1724619
has_exact_synonym: aldehydo-D-galacto-hexose
has_exact_synonym: aldehydo-D-galactose
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
id: CHEBI:17118
in_subset: 3 STAR

hexanoate
type: Class
subclass of: CHEBI_58951
subclass of: CHEBI_58954
subclass of: CHEBI_78116
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: hexanoic acid
definition: A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid).
imported from: chebi.owl
formula: C6H11O2
inchi: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1
inchikey: FUZZWVXGSFPDMH-UHFFFAOYSA-M
mass: 115.15034
monoisotopicmass: 115.076
smiles: CCCCCC([O-])=O
has_alternative_id: CHEBI:14398
has_alternative_id: CHEBI:24569
database_cross_reference: Beilstein:3601453
database_cross_reference: CAS:151-33-7
database_cross_reference: ECMDB:ECMDB21229
database_cross_reference: Gmelin:326340
database_cross_reference: KEGG:C01585
database_cross_reference: MetaCyc:HEXANOATE
has_exact_synonym: hexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexanoate
has_related_synonym: 1-pentacarboxylate
has_related_synonym: 1-pentanecarboxylate
has_related_synonym: CH3-[CH2]4-COO(-)
has_related_synonym: butylacetate
has_related_synonym: caproate
has_related_synonym: capronate
has_related_synonym: hexoate
has_related_synonym: hexylate
has_related_synonym: n-caproate
has_related_synonym: n-hexanoate
has_related_synonym: n-hexoate
has_related_synonym: n-hexylate
has_related_synonym: nPnCO2 anion
has_related_synonym: pentanecarboxylate
has_related_synonym: pentylformate
id: CHEBI:17120
in_subset: 3 STAR

aldehydo-N-acetyl-D-mannosamine
type: Class
subclass of: CHEBI_62164
definition: An N-acetylmannosamine in open-chain aldehyde form with D-configuration.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1
inchikey: MBLBDJOUHNCFQT-WCTZXXKLSA-N
mass: 221.208
monoisotopicmass: 221.090
has_alternative_id: CHEBI:12459
has_alternative_id: CHEBI:12573
has_alternative_id: CHEBI:21538
has_alternative_id: CHEBI:58019
has_alternative_id: CHEBI:7141
database_cross_reference: CAS:3615-17-6
database_cross_reference: KEGG:C00645
has_exact_synonym: N-acetyl-D-mannosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acetamido-2-deoxy-D-mannose
has_related_synonym: D-ManNAc
has_related_synonym: N-Acetyl-D-mannosamine
has_related_synonym: N-acetyl-D-mannosamine
id: CHEBI:17122
in_subset: 3 STAR

pyrimidine ribonucleoside
type: Class
subclass of: CHEBI_39446
imported from: chebi.owl
formula: C9H14N2O4
has_alternative_id: CHEBI:14983
has_alternative_id: CHEBI:8678
database_cross_reference: KEGG:C03169
has_obo_namespace: chebi_ontology
has_related_synonym: Pyrimidine nucleoside
has_related_synonym: pyrimidine nucleoside
id: CHEBI:17124
in_subset: 1 STAR

carnitine
type: Class
subclass of: amino-acid betaine
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
definition: An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4.
imported from: chebi.owl
formula: C7H15NO3
inchi: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
inchikey: PHIQHXFUZVPYII-UHFFFAOYSA-N
mass: 161.19894
monoisotopicmass: 161.105
smiles: C[N+](C)(C)CC(O)CC([O-])=O
has_alternative_id: CHEBI:11817
has_alternative_id: CHEBI:13947
has_alternative_id: CHEBI:20047
has_alternative_id: CHEBI:23038
database_cross_reference: Beilstein:1866665
database_cross_reference: CAS:461-06-3
database_cross_reference: DrugBank:DB02648
database_cross_reference: KEGG:C00487
database_cross_reference: MetaCyc:DL-CARNITINE
database_cross_reference: PMID:22770225
database_cross_reference: PMID:23868375
database_cross_reference: Patent:US4255449
database_cross_reference: Patent:US4315944
database_cross_reference: Reaxys:1866665
database_cross_reference: Wikipedia:Carnitine
has_exact_synonym: 3-hydroxy-4-(trimethylammonio)butanoate
has_exact_synonym: carnitine
has_obo_namespace: chebi_ontology
has_related_synonym: D,L-carnitine
id: CHEBI:17126
in_subset: 3 STAR

adipate(2-)
type: Class
subclass of: saturated dicarboxylic acid dianion(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: adipate(1-)
definition: A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid.
imported from: chebi.owl
formula: C6H8O4
inchi: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2
inchikey: WNLRTRBMVRJNCN-UHFFFAOYSA-L
mass: 144.12532
monoisotopicmass: 144.042
smiles: [O-]C(=O)CCCCC([O-])=O
has_alternative_id: CHEBI:13744
has_alternative_id: CHEBI:22264
database_cross_reference: Beilstein:3904826
database_cross_reference: CAS:764-65-8
database_cross_reference: Gmelin:326743
database_cross_reference: MetaCyc:ADIPATE
database_cross_reference: Reaxys:3904826
database_cross_reference: UM-BBD_compID:c0123
has_exact_synonym: hexanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: O2C(CH2)4CO2 dianion
has_related_synonym: adipate dianion
has_related_synonym: hexan-1,6-dicarboxylate
has_related_synonym: hexanedioate
has_related_synonym: hexanedioic acid, ion(2-)
id: CHEBI:17128
in_subset: 3 STAR

anhydrotetracycline
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C22H22N2O7
inchi: InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
inchikey: CXCVEERYMJZMMM-DOCRCCHOSA-N
mass: 426.41936
monoisotopicmass: 426.143
has_alternative_id: CHEBI:13833
has_alternative_id: CHEBI:22559
has_alternative_id: CHEBI:2728
database_cross_reference: KEGG:C02811
database_cross_reference: PDBeChem:TDC
has_exact_synonym: (4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
has_exact_synonym: Anhydrotetracycline
has_obo_namespace: chebi_ontology
id: CHEBI:17146
in_subset: 3 STAR

putrescine
type: Class
subclass of: CHEBI_35411
definition: A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh.
imported from: chebi.owl
formula: C4H12N2
inchi: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
inchikey: KIDHWZJUCRJVML-UHFFFAOYSA-N
mass: 88.15150
monoisotopicmass: 88.100
smiles: NCCCCN
has_alternative_id: CHEBI:14972
has_alternative_id: CHEBI:26405
has_alternative_id: CHEBI:45092
has_alternative_id: CHEBI:8650
database_cross_reference: Beilstein:605282
database_cross_reference: CAS:110-60-1
database_cross_reference: DrugBank:DB01917
database_cross_reference: ECMDB:ECMDB01414
database_cross_reference: Gmelin:1715
database_cross_reference: HMDB:HMDB0001414
database_cross_reference: KEGG:C00134
database_cross_reference: KNApSAcK:C00001428
database_cross_reference: MetaCyc:PUTRESCINE
database_cross_reference: PDBeChem:PUT
database_cross_reference: PMID:12053479
database_cross_reference: PMID:15453685
database_cross_reference: PMID:16346523
database_cross_reference: PMID:18721677
database_cross_reference: PMID:22735334
database_cross_reference: PMID:24331418
database_cross_reference: PMID:24820075
database_cross_reference: PMID:24864091
database_cross_reference: Reaxys:605282
database_cross_reference: Wikipedia:Putrescine
database_cross_reference: YMDB:YMDB00132
has_exact_synonym: Putrescine
has_exact_synonym: butane-1,4-diamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-Butanediamine
has_related_synonym: 1,4-DIAMINOBUTANE
has_related_synonym: 1,4-butylenediamine
has_related_synonym: 1,4-tetramethylenediamine
has_related_synonym: Butane-1,4-diamine
has_related_synonym: H2N(CH2)4NH2
has_related_synonym: Putrescin
has_related_synonym: Putreszin
has_related_synonym: Tetramethylendiamin
has_related_synonym: Tetramethylenediamine
has_related_synonym: butylenediamine
has_related_synonym: putrescina
id: CHEBI:17148
in_subset: 3 STAR

xylitol
type: Class
subclass of: pentitol
definition: A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group.
imported from: chebi.owl
formula: C5H12O5
inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
inchikey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
mass: 152.14580
monoisotopicmass: 152.068
smiles: OC[C@H](O)[C@@H](O)[C@H](O)CO
has_alternative_id: CHEBI:10078
has_alternative_id: CHEBI:15328
has_alternative_id: CHEBI:253147
has_alternative_id: CHEBI:27339
has_alternative_id: CHEBI:46522
has_alternative_id: CHEBI:60939
database_cross_reference: Beilstein:1720523
database_cross_reference: CAS:87-99-0
database_cross_reference: DrugBank:DB01904
database_cross_reference: Drug_Central:4604
database_cross_reference: Gmelin:82893
database_cross_reference: HMDB:HMDB0002917
database_cross_reference: KEGG:C00379
database_cross_reference: KEGG:D00061
database_cross_reference: MetaCyc:XYLITOL
database_cross_reference: PDBeChem:XYL
database_cross_reference: PMID:11154411
database_cross_reference: PMID:11163479
database_cross_reference: PMID:12061879
database_cross_reference: PMID:15377394
database_cross_reference: PMID:16708791
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17216457
database_cross_reference: PMID:17216458
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17979222
database_cross_reference: PMID:18316079
database_cross_reference: PMID:20030329
database_cross_reference: PMID:22735334
database_cross_reference: PMID:22791282
database_cross_reference: PMID:23247825
database_cross_reference: PMID:23287496
database_cross_reference: PMID:23338824
database_cross_reference: PMID:23589387
database_cross_reference: PMID:23597921
database_cross_reference: PMID:23615861
database_cross_reference: PMID:23796483
database_cross_reference: PMID:23916161
database_cross_reference: PMID:23957303
database_cross_reference: PMID:24012734
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: Reaxys:1720523
database_cross_reference: Wikipedia:Xylitol
has_exact_synonym: (2R,3r,4S)-pentane-1,2,3,4,5-pentol
has_exact_synonym: Xylitol
has_exact_synonym: meso-xylitol
has_exact_synonym: xylitol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4S)-Pentane-1,2,3,4,5-pentaol
has_related_synonym: D-XYLITOL
has_related_synonym: L-xylitol
has_related_synonym: Xylit
has_related_synonym: xylite
id: CHEBI:17151
in_subset: 3 STAR

nicotinamide
type: Class
subclass of: pyridinecarboxamide
subclass of: pyridine alkaloid
definition: A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group.
imported from: chebi.owl
formula: C6H6N2O
inchi: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
inchikey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
mass: 122.12472
monoisotopicmass: 122.048
smiles: NC(=O)c1cccnc1
has_alternative_id: CHEBI:14645
has_alternative_id: CHEBI:25521
has_alternative_id: CHEBI:44258
has_alternative_id: CHEBI:7556
database_cross_reference: Beilstein:383619
database_cross_reference: CAS:98-92-0
database_cross_reference: DrugBank:DB02701
database_cross_reference: Drug_Central:1906
database_cross_reference: Gmelin:3336
database_cross_reference: HMDB:HMDB0001406
database_cross_reference: KEGG:C00153
database_cross_reference: KEGG:D00036
database_cross_reference: KNApSAcK:C00000209
database_cross_reference: LINCS:LSM-5428
database_cross_reference: MetaCyc:NIACINAMIDE
database_cross_reference: PDBeChem:NCA
database_cross_reference: PMID:10884473
database_cross_reference: PMID:11355130
database_cross_reference: PMID:12014919
database_cross_reference: PMID:12519385
database_cross_reference: PMID:12782109
database_cross_reference: PMID:12890690
database_cross_reference: PMID:14729974
database_cross_reference: PMID:14871431
database_cross_reference: PMID:15497767
database_cross_reference: PMID:15780941
database_cross_reference: PMID:15995937
database_cross_reference: PMID:16871361
database_cross_reference: PMID:17021258
database_cross_reference: PMID:17129213
database_cross_reference: PMID:18234191
database_cross_reference: PMID:18316796
database_cross_reference: PMID:18368629
database_cross_reference: PMID:18373238
database_cross_reference: PMID:18389009
database_cross_reference: PMID:18514428
database_cross_reference: PMID:18930755
database_cross_reference: PMID:18987186
database_cross_reference: PMID:19539713
database_cross_reference: PMID:19544437
database_cross_reference: PMID:21503886
database_cross_reference: PMID:21891976
database_cross_reference: PMID:21918528
database_cross_reference: PMID:21926578
database_cross_reference: PMID:22067079
database_cross_reference: PMID:22160932
database_cross_reference: PMID:22207684
database_cross_reference: PMID:22232263
database_cross_reference: PMID:22281243
database_cross_reference: PMID:22359146
database_cross_reference: PMID:22361740
database_cross_reference: PMID:22407380
database_cross_reference: PMID:22456321
database_cross_reference: PMID:22536229
database_cross_reference: PMID:22543086
database_cross_reference: PMID:22699421
database_cross_reference: PMID:22709272
database_cross_reference: PMID:22763693
database_cross_reference: PMID:22770225
database_cross_reference: PMID:23016598
database_cross_reference: PMID:23028781
database_cross_reference: PMID:23043891
database_cross_reference: PMID:23047329
database_cross_reference: PMID:24559077
database_cross_reference: PMID:24635573
database_cross_reference: PMID:25504347
database_cross_reference: PMID:25561219
database_cross_reference: PMID:8620561
database_cross_reference: Patent:US2904552

O-demethylpuromycin
type: Class
subclass of: puromycins
definition: A derivative of puromycin lacking the O-methyl group on the tyrosyl residue.
imported from: chebi.owl
formula: C21H27N7O5
inchi: InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1
inchikey: NVZJDPXVSWFFJJ-YXDKPKCJSA-N
mass: 457.48326
monoisotopicmass: 457.207
has_alternative_id: CHEBI:12713
has_alternative_id: CHEBI:21952
has_alternative_id: CHEBI:7682
database_cross_reference: CAS:21708-87-2
database_cross_reference: KEGG:C02864
has_exact_synonym: 3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine
has_exact_synonym: O-Demethylpuromycin
has_obo_namespace: chebi_ontology
id: CHEBI:17161
in_subset: 3 STAR

stachyose
type: Class
subclass of: CHEBI_50699
subclass of: CHEBI_74961
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: raffinose
subclass of: Restriction
  on property: has functional parent
  some values from: sucrose
definition: A tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose.
imported from: chebi.owl
formula: C24H42O21
inchi: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
inchikey: UQZIYBXSHAGNOE-XNSRJBNMSA-N
mass: 666.57770
monoisotopicmass: 666.222
has_alternative_id: CHEBI:15105
has_alternative_id: CHEBI:26749
has_alternative_id: CHEBI:9248
database_cross_reference: CAS:10094-58-3
database_cross_reference: CAS:470-55-3
database_cross_reference: HMDB:HMDB0003553
database_cross_reference: KEGG:C01613
database_cross_reference: KEGG:G00278
database_cross_reference: KNApSAcK:C00001150
database_cross_reference: PMID:10334866
database_cross_reference: PMID:10652123
database_cross_reference: PMID:11789231
database_cross_reference: PMID:1255266
database_cross_reference: PMID:12801075
database_cross_reference: PMID:16656948
database_cross_reference: PMID:16658766
database_cross_reference: PMID:16666190
database_cross_reference: PMID:16668659
database_cross_reference: PMID:18970754
database_cross_reference: PMID:21421343
database_cross_reference: PMID:7524207
database_cross_reference: PMID:8479952
database_cross_reference: PMID:8528153
database_cross_reference: PMID:9629861
database_cross_reference: Reaxys:1445746
database_cross_reference: Reaxys:1696669
database_cross_reference: Reaxys:74246
database_cross_reference: Wikipedia:Stachyose
has_exact_synonym: Stachyose
has_exact_synonym: beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
has_exact_synonym: stachyose
has_obo_namespace: chebi_ontology
has_related_synonym: O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside
has_related_synonym: alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf
id: CHEBI:17164
in_subset: 3 STAR

benzaldehyde
type: Class
subclass of: benzaldehydes
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35617
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes.
imported from: chebi.owl
formula: C7H6O
inchi: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
inchikey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
mass: 106.12190
monoisotopicmass: 106.042
smiles: O=Cc1ccccc1
has_alternative_id: CHEBI:13875
has_alternative_id: CHEBI:22697
has_alternative_id: CHEBI:3019
database_cross_reference: CAS:100-52-7
database_cross_reference: HMDB:HMDB0006115
database_cross_reference: KEGG:C00193
database_cross_reference: KEGG:C00261
database_cross_reference: KEGG:D02314
database_cross_reference: MetaCyc:BENZALDEHYDE
database_cross_reference: PDBeChem:HBX
database_cross_reference: PMID:11943806
database_cross_reference: PMID:12692643
database_cross_reference: PMID:12738275
database_cross_reference: PMID:12746108
database_cross_reference: PMID:1388821
database_cross_reference: PMID:15087594
database_cross_reference: PMID:15658857
database_cross_reference: PMID:16248550
database_cross_reference: PMID:16508147
database_cross_reference: PMID:16557466
database_cross_reference: PMID:18348134
database_cross_reference: PMID:20733068
database_cross_reference: PMID:20878540
database_cross_reference: PMID:21035797
database_cross_reference: PMID:21538605
database_cross_reference: PMID:21773601
database_cross_reference: PMID:21828928
database_cross_reference: PMID:23263855
database_cross_reference: Reaxys:471223
database_cross_reference: UM-BBD_compID:c0279
database_cross_reference: Wikipedia:Benzaldehyde
has_exact_synonym: Benzaldehyde
has_exact_synonym: benzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: Artificial almond oil
has_related_synonym: Benzanoaldehyde
has_related_synonym: Benzene carbaldehyde
has_related_synonym: Benzene carboxaldehyde
has_related_synonym: Benzenecarbonal
has_related_synonym: Benzenecarboxaldehyde
has_related_synonym: Benzenemethylal
has_related_synonym: Benzoic acid aldehyde
has_related_synonym: Benzoic aldehyde
has_related_synonym: Benzylaldehyde
has_related_synonym: Ethereal oil of bitter almonds
has_related_synonym: Phenylformaldehyde
has_related_synonym: Phenylmethanal
has_related_synonym: Synthetic oil of bitter almond
id: CHEBI:17169
in_subset: 3 STAR

dimethylamine
type: Class
subclass of: methylamines
subclass of: CHEBI_50981
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A secondary aliphatic amine where both N-substituents are methyl.
imported from: chebi.owl
formula: C2H7N
inchi: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3
inchikey: ROSDSFDQCJNGOL-UHFFFAOYSA-N
mass: 45.08372
monoisotopicmass: 45.058
smiles: [H]N(C)C
has_alternative_id: CHEBI:14170
has_alternative_id: CHEBI:23805
has_alternative_id: CHEBI:42136
has_alternative_id: CHEBI:4618
database_cross_reference: Beilstein:605257
database_cross_reference: CAS:124-40-3
database_cross_reference: Gmelin:849
database_cross_reference: HMDB:HMDB0000087
database_cross_reference: KEGG:C00543
database_cross_reference: MetaCyc:DIMETHYLAMINE
database_cross_reference: PDBeChem:DMN
database_cross_reference: PMID:17190852
database_cross_reference: PMID:18282650
database_cross_reference: PMID:22074457
database_cross_reference: Reaxys:605257
database_cross_reference: Wikipedia:Dimethylamine
has_exact_synonym: DIMETHYLAMINE
has_exact_synonym: Dimethylamine
has_exact_synonym: N-methylmethanamine
has_obo_namespace: chebi_ontology
has_related_synonym: DMA
has_related_synonym: HNMe2
has_related_synonym: Me2NH
has_related_synonym: N,N-Dimethylamine
has_related_synonym: N,N-dimethylamine
id: CHEBI:17170
in_subset: 3 STAR

2'-deoxyguanosine
type: Class
subclass of: purine 2'-deoxyribonucleoside
definition: A purine 2'-deoxyribonucleoside having guanine as the nucleobase.
imported from: chebi.owl
formula: C10H13N5O4
inchi: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
inchikey: YKBGVTZYEHREMT-KVQBGUIXSA-N
mass: 267.24130
monoisotopicmass: 267.097
has_alternative_id: CHEBI:14116
has_alternative_id: CHEBI:19244
has_alternative_id: CHEBI:23624
has_alternative_id: CHEBI:42667
has_alternative_id: CHEBI:42867
has_alternative_id: CHEBI:42987
has_alternative_id: CHEBI:4412
database_cross_reference: CAS:961-07-9
database_cross_reference: HMDB:HMDB0000085
database_cross_reference: KEGG:C00330
database_cross_reference: MetaCyc:DEOXYGUANOSINE
database_cross_reference: PDBeChem:GNG
database_cross_reference: Reaxys:39814
database_cross_reference: Wikipedia:Deoxyguanosine
has_exact_synonym: 2'-Deoxyguanosine
has_exact_synonym: 2'-deoxyguanosine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol
has_related_synonym: 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-guanine
has_related_synonym: Deoxyguanosine
has_related_synonym: dG
has_related_synonym: guanine deoxy nucleoside
id: CHEBI:17172
in_subset: 3 STAR

cinnamyl alcohol
type: Class
subclass of: primary alcohol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified).
imported from: chebi.owl
formula: C9H10O
inchi: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
inchikey: OOCCDEMITAIZTP-UHFFFAOYSA-N
mass: 134.17510
monoisotopicmass: 134.073
smiles: OCC=Cc1ccccc1
has_alternative_id: CHEBI:13996
has_alternative_id: CHEBI:23254
has_alternative_id: CHEBI:23255
has_alternative_id: CHEBI:3714
database_cross_reference: Beilstein:1903999
database_cross_reference: CAS:104-54-1
database_cross_reference: Gmelin:27238
database_cross_reference: HMDB:HMDB0029697
database_cross_reference: KEGG:C02394
database_cross_reference: KNApSAcK:C00042390
database_cross_reference: MetaCyc:CINNAMYL-ALC
database_cross_reference: PMID:23421457
database_cross_reference: PMID:24190481
database_cross_reference: Reaxys:1903999
database_cross_reference: Wikipedia:Cinnamyl_alcohol
has_exact_synonym: 3-phenylprop-2-en-1-ol
has_exact_synonym: Cinnamyl alcohol
has_exact_synonym: cinnamyl alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Phenyl-2-propen-1-ol
has_related_synonym: 3-phenyl-2-propen-1-ol
has_related_synonym: Styrylcarbinol
has_related_synonym: Zimtalcohol
id: CHEBI:17177
in_subset: 3 STAR

nucleoside 5'-monophosphate
type: Class
subclass of: nucleoside phosphate
imported from: chebi.owl
formula: C5H10O7PR
monoisotopicmass: 213.016
has_alternative_id: CHEBI:14676
has_alternative_id: CHEBI:25607
has_alternative_id: CHEBI:7439
has_alternative_id: CHEBI:7653
has_alternative_id: CHEBI:7654
database_cross_reference: KEGG:C01329
database_cross_reference: KEGG:C02520
has_obo_namespace: chebi_ontology
has_related_synonym: NMP
has_related_synonym: Nucleoside monophosphate
has_related_synonym: Nucleoside phosphate
has_related_synonym: nucleoside monophosphate
has_related_synonym: nucleoside monophosphates
id: CHEBI:17188
in_subset: 3 STAR

2,5-dihydroxybenzoic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
definition: A dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions.
imported from: chebi.owl
formula: C7H6O4
inchi: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
inchikey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
mass: 154.12014
monoisotopicmass: 154.027
smiles: OC(=O)c1cc(O)ccc1O
has_alternative_id: CHEBI:11451
has_alternative_id: CHEBI:19381
has_alternative_id: CHEBI:19382
has_alternative_id: CHEBI:936
database_cross_reference: CAS:490-79-9
database_cross_reference: Drug_Central:3260
database_cross_reference: HMDB:HMDB0000152
database_cross_reference: KEGG:C00628
database_cross_reference: KNApSAcK:C00002648
database_cross_reference: LINCS:LSM-19031
database_cross_reference: MetaCyc:CPD-633
database_cross_reference: PDBeChem:GTQ
database_cross_reference: PMID:15862799
database_cross_reference: PMID:18314336
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24547933
database_cross_reference: Reaxys:2209119
database_cross_reference: Wikipedia:Gentisic_acid
has_exact_synonym: 2,5-Dihydroxybenzoic acid
has_exact_synonym: 2,5-dihydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-Dihydroxybenzoate
has_related_synonym: 5-hydroxysalicylic acid
has_related_synonym: Gentisate
has_related_synonym: Gentisic acid
has_related_synonym: Hydroquinonecarboxylic acid
id: CHEBI:17189
in_subset: 3 STAR

L-isoleucine
type: Class
subclass of: L-alpha-amino acid
subclass of: aspartate family amino acid
subclass of: isoleucine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-isoleucine
definition: The L-enantiomer of isoleucine.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
inchikey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC[C@H](C)[C@H](N)C(O)=O
has_alternative_id: CHEBI:13127
has_alternative_id: CHEBI:21344
has_alternative_id: CHEBI:43290
has_alternative_id: CHEBI:43342
has_alternative_id: CHEBI:43366
has_alternative_id: CHEBI:6255
database_cross_reference: Beilstein:1721792
database_cross_reference: CAS:73-32-5
database_cross_reference: DrugBank:DB00167
database_cross_reference: Drug_Central:4129
database_cross_reference: ECMDB:ECMDB00172
database_cross_reference: Gmelin:486381
database_cross_reference: HMDB:HMDB0000172
database_cross_reference: KEGG:C00407
database_cross_reference: KEGG:D00065
database_cross_reference: KNApSAcK:C00001374
database_cross_reference: MetaCyc:ILE
database_cross_reference: PDBeChem:ILE
database_cross_reference: PMID:14651987
database_cross_reference: PMID:16140883
database_cross_reference: PMID:17299083
database_cross_reference: PMID:17409434
database_cross_reference: PMID:22298573
database_cross_reference: PMID:24284437
database_cross_reference: PMID:24406630
database_cross_reference: PMID:24738868
database_cross_reference: PMID:24831709
database_cross_reference: Reaxys:1721792
database_cross_reference: Wikipedia:Isoleucine
database_cross_reference: YMDB:YMDB00038
has_exact_synonym: L-Isoleucine
has_exact_synonym: L-isoleucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3S)-2-amino-3-methylpentanoic acid
has_related_synonym: 2-Amino-3-methylvaleric acid
has_related_synonym: I
has_related_synonym: ISOLEUCINE
has_related_synonym: Ile
has_related_synonym: alpha-amino-beta-methylvaleric acid
id: CHEBI:17191
in_subset: 3 STAR

L-asparagine
type: Class
subclass of: L-alpha-amino acid
subclass of: asparagine
subclass of: aspartate family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-asparagine
definition: An optically active form of asparagine having L-configuration.
imported from: chebi.owl
formula: C4H8N2O3
inchi: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
inchikey: DCXYFEDJOCDNAF-REOHCLBHSA-N
mass: 132.11800
monoisotopicmass: 132.053
smiles: N[C@@H](CC(N)=O)C(O)=O
has_alternative_id: CHEBI:13083
has_alternative_id: CHEBI:21242
has_alternative_id: CHEBI:40902
has_alternative_id: CHEBI:6191
database_cross_reference: Beilstein:1723527
database_cross_reference: CAS:70-47-3
database_cross_reference: DrugBank:DB00174
database_cross_reference: Drug_Central:4126
database_cross_reference: ECMDB:ECMDB00168
database_cross_reference: Gmelin:3334
database_cross_reference: HMDB:HMDB0000168
database_cross_reference: KEGG:C00152
database_cross_reference: KNApSAcK:C00001341
database_cross_reference: MetaCyc:ASN
database_cross_reference: PDBeChem:ASN
database_cross_reference: PMID:12142634
database_cross_reference: PMID:15907185
database_cross_reference: PMID:16190636
database_cross_reference: PMID:16368161
database_cross_reference: PMID:16668324
database_cross_reference: PMID:17497286
database_cross_reference: PMID:21800258
database_cross_reference: PMID:21854356
database_cross_reference: PMID:22513289
database_cross_reference: Reaxys:1723527
database_cross_reference: Wikipedia:Asparagine
database_cross_reference: YMDB:YMDB00226
has_exact_synonym: L-Asparagine
has_exact_synonym: L-asparagine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2,4-diamino-4-oxobutanoic acid
has_related_synonym: (2S)-2-amino-3-carbamoylpropanoic acid
has_related_synonym: (S)-2-amino-3-carbamoylpropanoic acid
has_related_synonym: (S)-Asparagine
has_related_synonym: 2-Aminosuccinamic acid
has_related_synonym: ASPARAGINE
has_related_synonym: Asn
has_related_synonym: Aspartamic acid
has_related_synonym: L-2-aminosuccinamic acid
has_related_synonym: L-Asparagin
has_related_synonym: L-aspartic acid beta-amide
has_related_synonym: N
has_related_synonym: alpha-aminosuccinamic acid
id: CHEBI:17196
in_subset: 3 STAR

glycylglycine
type: Class
subclass of: CHEBI_46761
subclass of: Restriction
  on property: has functional parent
  some values from: glycine
definition: A dipeptide formed from glycine residues.
imported from: chebi.owl
formula: C4H8N2O3
inchi: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
inchikey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
mass: 132.11800
monoisotopicmass: 132.053
smiles: NCC(=O)NCC(O)=O
has_alternative_id: CHEBI:14364
has_alternative_id: CHEBI:24413
has_alternative_id: CHEBI:5504
database_cross_reference: Beilstein:1765223
database_cross_reference: CAS:556-50-3
database_cross_reference: Gmelin:82735
database_cross_reference: HMDB:HMDB0011733
database_cross_reference: KEGG:C02037
database_cross_reference: MetaCyc:GLYCYLGLYCINE
database_cross_reference: PMID:15283580
database_cross_reference: PMID:872518
database_cross_reference: Reaxys:1765223
database_cross_reference: Wikipedia:Glycylglycine
has_exact_synonym: Glycylglycine
has_exact_synonym: glycylglycine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(aminoacetamido)acetic acid
has_related_synonym: Gly-Gly
has_related_synonym: Gly2
has_related_synonym: N-glycylglycine
has_related_synonym: [(aminoacetyl)amino]acetic acid
has_related_synonym: glycine dipeptide
id: CHEBI:17201
in_subset: 3 STAR

L-proline
type: Class
subclass of: L-alpha-amino acid
subclass of: glutamine family amino acid
subclass of: proline
subclass of: CHEBI_83813
definition: 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.
imported from: chebi.owl
formula: C5H9NO2
inchi: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
inchikey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
mass: 115.13050
monoisotopicmass: 115.063
smiles: OC(=O)[C@@H]1CCCN1
has_alternative_id: CHEBI:13154
has_alternative_id: CHEBI:184637
has_alternative_id: CHEBI:21373
has_alternative_id: CHEBI:42067
has_alternative_id: CHEBI:45040
has_alternative_id: CHEBI:45100
has_alternative_id: CHEBI:45159
has_alternative_id: CHEBI:6286
database_cross_reference: Beilstein:80810
database_cross_reference: CAS:147-85-3
database_cross_reference: DrugBank:DB00172
database_cross_reference: Drug_Central:4125
database_cross_reference: Gmelin:50152
database_cross_reference: HMDB:HMDB0000162
database_cross_reference: KEGG:C00148
database_cross_reference: KEGG:D00035
database_cross_reference: KNApSAcK:C00001388
database_cross_reference: MetaCyc:PRO
database_cross_reference: PDBeChem:PRO
database_cross_reference: PMID:11076505
database_cross_reference: PMID:12770004
database_cross_reference: PMID:14975886
database_cross_reference: PMID:15576824
database_cross_reference: PMID:15838615
database_cross_reference: PMID:15894682
database_cross_reference: PMID:15973048
database_cross_reference: PMID:16033917
database_cross_reference: PMID:16190672
database_cross_reference: PMID:16501220
database_cross_reference: PMID:16656443
database_cross_reference: PMID:16657874
database_cross_reference: PMID:16668324
database_cross_reference: PMID:17127472
database_cross_reference: PMID:17608428
database_cross_reference: PMID:18551589
database_cross_reference: PMID:18802692
database_cross_reference: PMID:18973300
database_cross_reference: PMID:19215998
database_cross_reference: PMID:19580280
database_cross_reference: PMID:19656302
database_cross_reference: PMID:19688381
database_cross_reference: PMID:19811425
database_cross_reference: PMID:22139509
database_cross_reference: PMID:22201772
database_cross_reference: PMID:22451406
database_cross_reference: PMID:22475019
database_cross_reference: PMID:22482728
database_cross_reference: PMID:22491679
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:80810
database_cross_reference: Wikipedia:L-proline
has_exact_synonym: L-Proline
has_exact_synonym: L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-(S)-proline
has_related_synonym: (-)-2-pyrrolidinecarboxylic acid
has_related_synonym: (-)-proline
has_related_synonym: (2S)-pyrrolidine-2-carboxylic acid
has_related_synonym: (S)-2-carboxypyrrolidine
has_related_synonym: (S)-2-pyrrolidinecarboxylic acid
has_related_synonym: (S)-pyrrolidine-2-carboxylic acid
has_related_synonym: 2-Pyrrolidinecarboxylic acid
has_related_synonym: L-(-)-proline
has_related_synonym: L-Prolin
has_related_synonym: L-alpha-pyrrolidinecarboxylic acid
has_related_synonym: L-pyrrolidine-2-carboxylic acid
has_related_synonym: P

2-butenoic acid
type: Class
subclass of: butenoic acid
subclass of: CHEBI_79020
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_36258
definition: A butenoic acid having the double bond at position C-2.
imported from: chebi.owl
formula: C4H6O2
inchi: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)
inchikey: LDHQCZJRKDOVOX-UHFFFAOYSA-N
mass: 86.08924
monoisotopicmass: 86.037
smiles: [H]C(C)=CC(O)=O
has_alternative_id: CHEBI:1027
has_alternative_id: CHEBI:19484
has_alternative_id: CHEBI:19485
database_cross_reference: Beilstein:1098434
database_cross_reference: CAS:3724-65-0
database_cross_reference: Gmelin:324286
database_cross_reference: KEGG:C01771
database_cross_reference: Reaxys:1098434
has_exact_synonym: 2-Butenoic acid
has_exact_synonym: but-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Butenoate
has_related_synonym: 2-butenic acid
has_related_synonym: 3-methylacrylic acid
has_related_synonym: CTA
has_related_synonym: Crotonic acid
has_related_synonym: Crotonsaeure
has_related_synonym: acide crotonique
has_related_synonym: alpha-butenoic acid
has_related_synonym: alpha-crotonic acid
has_related_synonym: beta-methacrylic acid
has_related_synonym: beta-methylacrylic acid
id: CHEBI:17217
in_subset: 3 STAR

4-methylumbelliferone
type: Class
subclass of: CHEBI_37912
subclass of: Restriction
  on property: has functional parent
  some values from: umbelliferone
definition: A hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4.
imported from: chebi.owl
formula: C10H8O3
inchi: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
inchikey: HSHNITRMYYLLCV-UHFFFAOYSA-N
mass: 176.16870
mass: 176.169
monoisotopicmass: 176.047
smiles: C1=2OC(=O)C=C(C1=CC=C(C2)O)C
has_alternative_id: CHEBI:110550
has_alternative_id: CHEBI:12030
has_alternative_id: CHEBI:1903
has_alternative_id: CHEBI:20452
database_cross_reference: Beilstein:142217
database_cross_reference: CAS:90-33-5
database_cross_reference: Drug_Central:1401
database_cross_reference: Gmelin:165817
database_cross_reference: HMDB:HMDB0059622
database_cross_reference: KEGG:C03081
database_cross_reference: KEGG:D00170
database_cross_reference: LINCS:LSM-3025
database_cross_reference: MetaCyc:CPD-182
database_cross_reference: PDBeChem:4MU
database_cross_reference: PMID:12419303
database_cross_reference: PMID:1650428
database_cross_reference: PMID:17470403
database_cross_reference: PMID:20332231
database_cross_reference: PMID:23124556
database_cross_reference: PMID:23228386
database_cross_reference: PMID:24080584
database_cross_reference: PMID:26548718
database_cross_reference: Reaxys:142217
database_cross_reference: Wikipedia:Hymecromone
has_exact_synonym: 4-Methylumbelliferone
has_exact_synonym: 4-methylumbelliferone
has_exact_synonym: 7-hydroxy-4-methyl-2H-chromen-2-one
has_obo_namespace: chebi_ontology
has_related_synonym: 4-MU
has_related_synonym: 4-Methyl-7-hydroxycoumarin
has_related_synonym: 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran
has_related_synonym: 7-Hydroxy-4-methyl-2-oxo-3-chromene
has_related_synonym: 7-Hydroxy-4-methyl-2H-1-benzopyran-2-one
has_related_synonym: 7-Hydroxy-4-methylcoumarin
has_related_synonym: Hymecromone
has_related_synonym: Imecromone
has_related_synonym: beta-Methylumbelliferone
has_related_synonym: himecromona
has_related_synonym: hymecromone
has_related_synonym: hymecromonum
id: CHEBI:17224
in_subset: 3 STAR

homocysteine
type: Class
subclass of: sulfur-containing amino acid
subclass of: CHEBI_83925
definition: A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain.
imported from: chebi.owl
formula: C4H9NO2S
inchi: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
inchikey: FFFHZYDWPBMWHY-UHFFFAOYSA-N
mass: 135.18580
monoisotopicmass: 135.035
smiles: NC(CCS)C(O)=O
has_alternative_id: CHEBI:14408
has_alternative_id: CHEBI:5751
database_cross_reference: HMDB:HMDB0000742
database_cross_reference: KEGG:C05330
database_cross_reference: PMID:11133260
database_cross_reference: PMID:16596805
database_cross_reference: PMID:18370634
database_cross_reference: Wikipedia:Homocysteine
has_exact_synonym: 2-amino-4-sulfanylbutanoic acid
has_exact_synonym: Homocysteine
has_exact_synonym: homocysteine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-4-mercaptobutyric acid
has_related_synonym: Hcy
id: CHEBI:17230
in_subset: 3 STAR

m-cresol
type: Class
subclass of: cresol
definition: A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene.
imported from: chebi.owl
formula: C7H8O
inchi: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
inchikey: RLSSMJSEOOYNOY-UHFFFAOYSA-N
mass: 108.13780
monoisotopicmass: 108.058
smiles: Cc1cccc(O)c1
has_alternative_id: CHEBI:11771
has_alternative_id: CHEBI:1476
has_alternative_id: CHEBI:19988
has_alternative_id: CHEBI:41602
database_cross_reference: Beilstein:506719
database_cross_reference: CAS:108-39-4
database_cross_reference: DrugBank:DB01776
database_cross_reference: Gmelin:101411
database_cross_reference: HMDB:HMDB0002048
database_cross_reference: KEGG:C01467
database_cross_reference: KEGG:D04951
database_cross_reference: MetaCyc:CPD-112
database_cross_reference: PDBeChem:CRS
database_cross_reference: PMID:15687000
database_cross_reference: PMID:23190556
database_cross_reference: Reaxys:506719
database_cross_reference: UM-BBD_compID:c0282
database_cross_reference: Wikipedia:M-cresol
has_exact_synonym: 3-methylphenol
has_exact_synonym: M-CRESOL
has_exact_synonym: m-Cresol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxy-3-methylbenzene
has_related_synonym: 3-Cresol
has_related_synonym: 3-Hydroxytoluene
has_related_synonym: 3-phenylphenol
has_related_synonym: m-Kresol
has_related_synonym: m-methylphenol
has_related_synonym: meta-cresol
has_related_synonym: metacresol
id: CHEBI:17231
in_subset: 3 STAR

glucose
type: Class
subclass of: CHEBI_33917
definition: An aldohexose used as a source of energy and metabolic intermediate.
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:14313
has_alternative_id: CHEBI:24277
has_alternative_id: CHEBI:33929
has_alternative_id: CHEBI:5418
database_cross_reference: CAS:50-99-7
database_cross_reference: KEGG:C00293
database_cross_reference: Wikipedia:Glucose
has_exact_synonym: Glucose
has_exact_synonym: gluco-hexose
has_exact_synonym: glucose
has_obo_namespace: chebi_ontology
has_related_synonym: DL-glucose
has_related_synonym: Glc
has_related_synonym: Glukose
id: CHEBI:17234
in_subset: 3 STAR

(E)-4-(trimethylammonio)but-2-enoate
type: Class
subclass of: 4-(trimethylammonio)but-2-enoate
imported from: chebi.owl
formula: C7H13NO2
inchi: InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+
inchikey: GUYHPGUANSLONG-SNAWJCMRSA-N
mass: 143.18366
monoisotopicmass: 143.095
smiles: C[N+](C)(C)C\C=C\C([O-])=O
has_alternative_id: CHEBI:20299
database_cross_reference: Beilstein:4377338
database_cross_reference: CAS:927-89-9
database_cross_reference: KEGG:C04114
has_exact_synonym: (2E)-4-(trimethylammonio)but-2-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: (3-carboxyallyl)trimethylammonium hydroxide, inner salt
has_related_synonym: Crotonsaeurebetain
has_related_synonym: croton betaine
has_related_synonym: crotonic acid betaine
has_related_synonym: crotono-betaine
has_related_synonym: crotonobetaine
id: CHEBI:17237
in_subset: 3 STAR

CDP
type: Class
subclass of: cytidine 5'-phosphate
subclass of: CHEBI_37039
definition: A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase.
imported from: chebi.owl
formula: C9H15N3O11P2
inchi: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: ZWIADYZPOWUWEW-XVFCMESISA-N
mass: 403.17654
monoisotopicmass: 403.018
has_alternative_id: CHEBI:13254
has_alternative_id: CHEBI:23519
has_alternative_id: CHEBI:3260
has_alternative_id: CHEBI:41451
database_cross_reference: CAS:63-38-7
database_cross_reference: DrugBank:DB04555
database_cross_reference: KEGG:C00112
database_cross_reference: PDBeChem:CDF
database_cross_reference: PDBeChem:CDP
has_exact_synonym: CDP
has_exact_synonym: cytidine 5'-(trihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-CDP
has_related_synonym: CYTIDINE-5'-DIPHOSPHATE
has_related_synonym: Cytidine 5'-diphosphate
has_related_synonym: Cytidine 5'-diphosphoric acid
has_related_synonym: Cytidine 5'-pyrophosphate
has_related_synonym: Cytidine diphosphate
has_related_synonym: Cytidine, 5'-(trihydrogen pyrophosphate)
id: CHEBI:17239
in_subset: 3 STAR

itaconate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: has functional parent
  some values from: succinate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: itaconic acid
definition: A dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid.
imported from: chebi.owl
formula: C5H4O4
inchi: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2
inchikey: LVHBHZANLOWSRM-UHFFFAOYSA-L
mass: 128.083
monoisotopicmass: 128.011
smiles: C(C(CC([O-])=O)=C)([O-])=O
has_alternative_id: CHEBI:14484
has_alternative_id: CHEBI:24932
database_cross_reference: Beilstein:3904702
database_cross_reference: CAS:2964-00-3
database_cross_reference: Gmelin:327340
database_cross_reference: KEGG:C00490
database_cross_reference: MetaCyc:ITACONATE
database_cross_reference: Reaxys:3904702
has_exact_synonym: 2-methylidenebutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: itaconate
has_related_synonym: methylenesuccinate(2-)
has_related_synonym: methylenesuccinic acid, ion(2-)
id: CHEBI:17240
in_subset: 3 STAR

carbon monoxide
type: Class
subclass of: gas molecular entity
subclass of: carbon oxide
subclass of: CHEBI_64708
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has role
  some values from: CHEBI_59163
definition: A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas.
imported from: chebi.owl
formula: CO
inchi: InChI=1S/CO/c1-2
inchikey: UGFAIRIUMAVXCW-UHFFFAOYSA-N
mass: 28.01010
monoisotopicmass: 27.995
smiles: [C-]#[O+]
has_alternative_id: CHEBI:13281
has_alternative_id: CHEBI:23013
has_alternative_id: CHEBI:3282
has_alternative_id: CHEBI:41526
database_cross_reference: Beilstein:1900508
database_cross_reference: Beilstein:3535285
database_cross_reference: Beilstein:3587264
database_cross_reference: CAS:630-08-0
database_cross_reference: Gmelin:421
database_cross_reference: HMDB:HMDB0001361
database_cross_reference: KEGG:C00237
database_cross_reference: KEGG:D09706
database_cross_reference: MetaCyc:CARBON-MONOXIDE
database_cross_reference: MolBase:753
database_cross_reference: PDBeChem:CMO
database_cross_reference: PMID:10085152
database_cross_reference: PMID:10679539
database_cross_reference: PMID:11572959
database_cross_reference: PMID:14527438
database_cross_reference: PMID:14563665
database_cross_reference: PMID:15127883
database_cross_reference: PMID:15598489
database_cross_reference: PMID:16371440
database_cross_reference: PMID:16520836
database_cross_reference: PMID:17041734
database_cross_reference: PMID:18094356
database_cross_reference: PMID:19909254
database_cross_reference: PMID:23762709
database_cross_reference: PMID:7022476
database_cross_reference: PMID:8240252
database_cross_reference: PMID:8620577
database_cross_reference: UM-BBD_compID:c0369
database_cross_reference: Wikipedia:Carbon_monoxide
has_exact_synonym: CARBON MONOXIDE
has_exact_synonym: Carbon monoxide
has_exact_synonym: carbon monooxide
has_exact_synonym: carbon monoxide
has_exact_synonym: carbon(II) oxide
has_obo_namespace: chebi_ontology
has_related_synonym: C#O
has_related_synonym: CO
has_related_synonym: [CO]
id: CHEBI:17245
in_subset: 3 STAR

2'-deoxyadenosine
type: Class
subclass of: purine 2'-deoxyribonucleoside
definition: A purine 2'-deoxyribonucleoside having adenine as the nucleobase.
imported from: chebi.owl
formula: C10H13N5O3
inchi: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
inchikey: OLXZPDWKRNYJJZ-RRKCRQDMSA-N
mass: 251.24212
monoisotopicmass: 251.102
has_alternative_id: CHEBI:14112
has_alternative_id: CHEBI:19234
has_alternative_id: CHEBI:39863
has_alternative_id: CHEBI:40535
has_alternative_id: CHEBI:40560
has_alternative_id: CHEBI:4405
database_cross_reference: Beilstein:91015
database_cross_reference: CAS:958-09-8
database_cross_reference: Gmelin:283189
database_cross_reference: HMDB:HMDB0000101
database_cross_reference: KEGG:C00559
database_cross_reference: KNApSAcK:C00019281
database_cross_reference: MetaCyc:DEOXYADENOSINE
database_cross_reference: PDBeChem:3D1
database_cross_reference: PMID:14253484
database_cross_reference: PMID:18508186
database_cross_reference: PMID:24144081
database_cross_reference: PMID:8171392
database_cross_reference: PMID:9869364
database_cross_reference: Reaxys:91015
database_cross_reference: Wikipedia:Deoxyadenosine
has_exact_synonym: 2'-Deoxyadenosine
has_exact_synonym: 2'-deoxyadenosine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
has_related_synonym: 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL
has_related_synonym: 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine
has_related_synonym: 9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine
has_related_synonym: Deoxyadenosine
has_related_synonym: adenine deoxyribonucleoside
has_related_synonym: adenyldeoxyriboside
has_related_synonym: dA
id: CHEBI:17256
in_subset: 3 STAR

L-sorbose
type: Class
subclass of: sorbose
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-sorbose
definition: The L enantiomer of sorbose, a ketone-containing hexose (a six-carbon monosaccharide).
imported from: chebi.owl
formula: C6H12O6
mass: 180.15590
has_alternative_id: CHEBI:21395
database_cross_reference: CAS:87-79-6
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:1724554
database_cross_reference: Wikipedia:Sorbose
has_exact_synonym: (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
has_exact_synonym: L-sorbose
has_exact_synonym: L-xylo-hex-2-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: L-Sor
id: CHEBI:17266
in_subset: 3 STAR

myo-inositol
type: Class
subclass of: inositol
definition: An inositol having myo- configuration.
imported from: chebi.owl
formula: C6H12O6
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-
inchikey: CDAISMWEOUEBRE-GPIVLXJGSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10601
has_alternative_id: CHEBI:12826
has_alternative_id: CHEBI:12831
has_alternative_id: CHEBI:25451
has_alternative_id: CHEBI:43559
database_cross_reference: Beilstein:1907329
database_cross_reference: CAS:87-89-8
database_cross_reference: DrugBank:DB03106
database_cross_reference: Drug_Central:1444
database_cross_reference: Gmelin:82918
database_cross_reference: HMDB:HMDB0000211
database_cross_reference: KEGG:C00137
database_cross_reference: KEGG:D08079
database_cross_reference: KNApSAcK:C00001164
database_cross_reference: MetaCyc:MYO-INOSITOL
database_cross_reference: PDBeChem:INS
database_cross_reference: PMID:11034685
database_cross_reference: PMID:11244303
database_cross_reference: PMID:11323092
database_cross_reference: PMID:11772411
database_cross_reference: PMID:12478879
database_cross_reference: PMID:12832083
database_cross_reference: PMID:14583919
database_cross_reference: PMID:14681857
database_cross_reference: PMID:15181167
database_cross_reference: PMID:15295080
database_cross_reference: PMID:15558078
database_cross_reference: PMID:16410747
database_cross_reference: PMID:1694860
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17722064
database_cross_reference: PMID:18650262
database_cross_reference: PMID:18854045
database_cross_reference: PMID:19097871
database_cross_reference: PMID:19383710
database_cross_reference: PMID:22285975
database_cross_reference: PMID:22461977
database_cross_reference: PMID:22517104
database_cross_reference: PMID:838172
database_cross_reference: Reaxys:1907329
database_cross_reference: Wikipedia:Inositol
has_exact_synonym: myo-Inositol
has_exact_synonym: myo-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
has_related_synonym: 1,2,3,5/4,6-cyclohexanehexol
has_related_synonym: 1D-myo-Inositol
has_related_synonym: 1L-myo-Inositol
has_related_synonym: Bios I
has_related_synonym: Cyclohexitol
has_related_synonym: D-myo-Inositol
has_related_synonym: Dambose
has_related_synonym: Inositol
has_related_synonym: Ins
has_related_synonym: L-myo-Inositol
has_related_synonym: Meat sugar
has_related_synonym: Myoinositol
has_related_synonym: cis-1,2,3,5-trans-4,6-cyclohexanehexol
has_related_synonym: i-inositol
has_related_synonym: inosite
has_related_synonym: meso-Inositol
id: CHEBI:17268
in_subset: 3 STAR

glycerol 2-phosphate
type: Class
subclass of: glycerol monophosphate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycerol monophosphate having the phosphate group at the 2-position.
imported from: chebi.owl
formula: C3H9O6P
inchi: InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
inchikey: DHCLVCXQIBBOPH-UHFFFAOYSA-N
mass: 172.07372
monoisotopicmass: 172.014
smiles: OCC(CO)OP(O)(O)=O
has_alternative_id: CHEBI:14337
has_alternative_id: CHEBI:26704
has_alternative_id: CHEBI:42620
has_alternative_id: CHEBI:5451
database_cross_reference: CAS:17181-54-3
database_cross_reference: DrugBank:DB01779
database_cross_reference: KEGG:C02979
database_cross_reference: KNApSAcK:C00007407
database_cross_reference: MetaCyc:CPD-536
database_cross_reference: PDBeChem:G2H
database_cross_reference: PMID:10952545
database_cross_reference: PMID:19429609
database_cross_reference: PMID:22770225
database_cross_reference: PMID:6083437
database_cross_reference: Reaxys:1706815
has_exact_synonym: Glycerol 2-phosphate
has_exact_synonym: glycerol 2-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3-propanetriol, 2-(dihydrogen phosphate)
has_related_synonym: 1,3-hydroxy-2-propyl dihydrogen phosphate
has_related_synonym: 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
has_related_synonym: 2-glycerophosphate
has_related_synonym: beta-glycerophosphate
has_related_synonym: beta-glycerophosphoric acid
id: CHEBI:17270
in_subset: 3 STAR

propionate
type: Class
subclass of: CHEBI_78113
subclass of: Restriction
  on property: is conjugate base of
  some values from: propionic acid
definition: The conjugate base of propionic acid; a key precursor in lipid biosynthesis.
imported from: chebi.owl
formula: C3H5O2
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
inchikey: XBDQKXXYIPTUBI-UHFFFAOYSA-M
mass: 73.07060
monoisotopicmass: 73.029
smiles: CCC([O-])=O
has_alternative_id: CHEBI:14903
has_alternative_id: CHEBI:26290
database_cross_reference: Beilstein:3587503
database_cross_reference: CAS:72-03-7
database_cross_reference: Gmelin:1820
database_cross_reference: KEGG:C00163
database_cross_reference: PMID:17951291
database_cross_reference: PMID:18375549
database_cross_reference: PMID:2647392
database_cross_reference: UM-BBD_compID:c0277
has_exact_synonym: propanoate
has_exact_synonym: propionate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-CH2-COO(-)
has_related_synonym: EtCO2 anion
has_related_synonym: carboxylatoethane
has_related_synonym: ethanecarboxylate
has_related_synonym: ethylformate
has_related_synonym: metacetonate
has_related_synonym: methylacetate
has_related_synonym: propanate
has_related_synonym: propanoate
has_related_synonym: propanoic acid, ion(1-)
has_related_synonym: pseudoacetate
id: CHEBI:17272
in_subset: 3 STAR

aldehydo-N-acyl-D-glucosamine
type: Class
subclass of: N-acylglucosamine
definition: The open-chain form of an N-acyl-D-glucosamine.
imported from: chebi.owl
formula: C7H12NO6R
mass: 206.17330
monoisotopicmass: 206.066
has_alternative_id: CHEBI:12476
has_alternative_id: CHEBI:7226
has_alternative_id: CHEBI:76047
has_obo_namespace: chebi_ontology
has_related_synonym: an N-acyl-D-glucosamine
id: CHEBI:17274
in_subset: 3 STAR

N-phosphocreatine
type: Class
subclass of: phosphoamino acid
subclass of: CHEBI_64618
subclass of: Restriction
  on property: has functional parent
  some values from: creatine
definition: A phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group.
imported from: chebi.owl
formula: C4H10N3O5P
inchi: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
inchikey: DRBBFCLWYRJSJZ-UHFFFAOYSA-N
mass: 211.11318
monoisotopicmass: 211.036
smiles: CN(CC(O)=O)C(=N)NP(O)(O)=O
has_alternative_id: CHEBI:12526
has_alternative_id: CHEBI:14813
has_alternative_id: CHEBI:26053
has_alternative_id: CHEBI:8145
database_cross_reference: Beilstein:1797096
database_cross_reference: CAS:67-07-2
database_cross_reference: Drug_Central:3464
database_cross_reference: HMDB:HMDB0001511
database_cross_reference: KEGG:C02305
database_cross_reference: MetaCyc:CREATINE-P
database_cross_reference: PMID:1160340
database_cross_reference: PMID:11867929
database_cross_reference: PMID:13772879
database_cross_reference: PMID:13881337
database_cross_reference: PMID:14421251
database_cross_reference: PMID:5879486
database_cross_reference: Reaxys:1797096
database_cross_reference: Wikipedia:Phosphocreatine
has_exact_synonym: N-Phosphocreatine
has_exact_synonym: N-[imino(phosphonoamino)methyl]-N-methylglycine
has_exact_synonym: N-phosphocreatine
has_obo_namespace: chebi_ontology
has_related_synonym: Creatine phosphate
has_related_synonym: Creatine phosphic acid
has_related_synonym: N(omega)-phosphonocreatine
has_related_synonym: N-(N-phosphonoamido)sarcosine
has_related_synonym: N-(Phosphonoamidino)sarcosine
has_related_synonym: N-Phosphorylcreatine
has_related_synonym: Phosphocreatine
has_related_synonym: phosphorylcreatine
has_related_synonym: {[imino(phosphonoamino)methyl](methyl)amino}acetic acid
id: CHEBI:17287
in_subset: 3 STAR

(S)-3-hydroxybutyric acid
type: Class
subclass of: 3-hydroxybutyric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-3-hydroxybutyric acid
definition: The S-enantiomer of 3-hydroxybutyric acid; a normal human metabolite, that has been found elevated in geriatric patients remitting from depression.
imported from: chebi.owl
formula: C4H8O3
inchi: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
inchikey: WHBMMWSBFZVSSR-VKHMYHEASA-N
mass: 104.10452
monoisotopicmass: 104.047
smiles: C[C@H](O)CC(O)=O
has_alternative_id: CHEBI:18748
has_alternative_id: CHEBI:393
database_cross_reference: Beilstein:1720567
database_cross_reference: CAS:6168-83-8
database_cross_reference: HMDB:HMDB0000758
database_cross_reference: KEGG:C03197
database_cross_reference: MetaCyc:CPD-1843
database_cross_reference: PDBeChem:3HL
database_cross_reference: PMID:17048218
database_cross_reference: PMID:18461320
database_cross_reference: PMID:19304817
database_cross_reference: Reaxys:1720567
has_exact_synonym: (3S)-3-hydroxybutanoic acid
has_exact_synonym: (S)-3-Hydroxybutyric acid
has_exact_synonym: (S)-3-hydroxybutyric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-3-hydroxybutyric acid
has_related_synonym: (3S)-3-hydroxybutyric acid
has_related_synonym: (S)-3-hydroxybutanoic acid
has_related_synonym: (S)-3HB
has_related_synonym: (S)-beta-hydroxybutyric acid
has_related_synonym: L-(+)-3-hydroxybutyric acid
has_related_synonym: L-3-hydroxybutyric acid
id: CHEBI:17290
in_subset: 3 STAR

L-phenylalanine
type: Class
subclass of: L-alpha-amino acid
subclass of: phenylalanine
subclass of: CHEBI_73690
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-phenylalanine
definition: The L-enantiomer of phenylalanine.
imported from: chebi.owl
formula: C9H11NO2
inchi: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
inchikey: COLNVLDHVKWLRT-QMMMGPOBSA-N
mass: 165.18918
monoisotopicmass: 165.079
smiles: N[C@@H](Cc1ccccc1)C(O)=O
has_alternative_id: CHEBI:13151
has_alternative_id: CHEBI:21370
has_alternative_id: CHEBI:44851
has_alternative_id: CHEBI:44885
has_alternative_id: CHEBI:45079
has_alternative_id: CHEBI:6282
database_cross_reference: Beilstein:1910408
database_cross_reference: CAS:63-91-2
database_cross_reference: DrugBank:DB00120
database_cross_reference: Drug_Central:2144
database_cross_reference: ECMDB:ECMDB00159
database_cross_reference: Gmelin:50837
database_cross_reference: HMDB:HMDB0000159
database_cross_reference: KEGG:C00079
database_cross_reference: KEGG:D00021
database_cross_reference: KNApSAcK:C00001386
database_cross_reference: MetaCyc:PHE
database_cross_reference: PDBeChem:PHE
database_cross_reference: PMID:13945318
database_cross_reference: PMID:16893175
database_cross_reference: PMID:17784858
database_cross_reference: PMID:21203787
database_cross_reference: PMID:21956539
database_cross_reference: PMID:22081386
database_cross_reference: PMID:22112574
database_cross_reference: PMID:22143120
database_cross_reference: PMID:22209218
database_cross_reference: PMID:22494897
database_cross_reference: PMID:23836015
database_cross_reference: PMID:24464217
database_cross_reference: PMID:24733517
database_cross_reference: PMID:24966042
database_cross_reference: Reaxys:1910408
database_cross_reference: Wikipedia:Phenylalanine
database_cross_reference: YMDB:YMDB00304
has_exact_synonym: (2S)-2-amino-3-phenylpropanoic acid
has_exact_synonym: L-Phenylalanine
has_exact_synonym: L-phenylalanine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-Amino-3-phenylpropionic acid
has_related_synonym: (S)-alpha-Amino-beta-phenylpropionic acid
has_related_synonym: 3-phenyl-L-alanine
has_related_synonym: F
has_related_synonym: PHENYLALANINE
has_related_synonym: Phe
has_related_synonym: beta-phenyl-L-alanine
id: CHEBI:17295
in_subset: 3 STAR

UDP-sugar
type: Class
subclass of: nucleotide-sugar
subclass of: Restriction
  on property: has functional parent
  some values from: UDP
definition: A pyrimidine nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage.
imported from: chebi.owl
formula: C9H13N2O12P2R
has_alternative_id: CHEBI:13500
has_alternative_id: CHEBI:22135
has_alternative_id: CHEBI:9840
database_cross_reference: KEGG:C05227
has_exact_synonym: UDP-sugar
has_obo_namespace: chebi_ontology
has_related_synonym: UDP-monosaccharide
has_related_synonym: UDP-sugars
id: CHEBI:17297
in_subset: 3 STAR

glucaric acid
type: Class
subclass of: hexaric acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35392
definition: A hexaric acid derived by oxidation of sugar such as glucose with nitric acid.
imported from: chebi.owl
formula: C6H10O8
mass: 210.13880
has_alternative_id: CHEBI:24258
has_alternative_id: CHEBI:5393
database_cross_reference: Beilstein:1728123
database_cross_reference: CAS:25525-21-7
database_cross_reference: DrugBank:DB03603
database_cross_reference: HMDB:HMDB0000663
database_cross_reference: KEGG:C00767
database_cross_reference: PMID:6526537
database_cross_reference: Reaxys:1728123
has_exact_synonym: Glucaric acid
has_exact_synonym: glucaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: glucosaccharic acid
has_related_synonym: saccharic acid
has_related_synonym: tetrahydroxyadipic acid
id: CHEBI:17301
in_subset: 3 STAR

maltose
type: Class
subclass of: maltooligosaccharide
subclass of: glycosylglucose
definition: A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
inchikey: GUBGYTABKSRVRQ-PICCSMPSSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:14568
has_alternative_id: CHEBI:25144
has_alternative_id: CHEBI:6668
database_cross_reference: Beilstein:1292747
database_cross_reference: CAS:69-79-4
database_cross_reference: DrugBank:DB03323
database_cross_reference: KEGG:C00208
database_cross_reference: KEGG:D00044
database_cross_reference: KEGG:G00275
database_cross_reference: KNApSAcK:C00001140
database_cross_reference: PMID:16332759
database_cross_reference: PMID:17723085
database_cross_reference: PMID:22094343
database_cross_reference: PMID:22185612
database_cross_reference: PMID:22246222
database_cross_reference: PMID:22252265
database_cross_reference: PMID:22411612
database_cross_reference: PMID:22424089
database_cross_reference: PMID:22451670
database_cross_reference: PMID:22469630
database_cross_reference: PMID:22529943
database_cross_reference: PMID:22573161
database_cross_reference: PMID:22669197
database_cross_reference: Reaxys:1292747
database_cross_reference: Wikipedia:Maltose
has_exact_synonym: Maltose
has_exact_synonym: alpha-D-glucopyranosyl-(1->4)-D-glucopyranose
has_exact_synonym: alpha-D-glucopyranosyl-(1->4)-D-glucose
has_exact_synonym: maltose
has_obo_namespace: chebi_ontology
has_related_synonym: 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose
has_related_synonym: 4-(alpha-D-glucopyranosido)-alpha-glucopyranose
has_related_synonym: 4-(alpha-D-glucosido)-D-glucose
has_related_synonym: 4-O-alpha-D-glucopyranosyl-D-glucopyranose
has_related_synonym: 4-O-alpha-D-glucopyranosyl-D-glucose
has_related_synonym: Cextromaltose
has_related_synonym: D-(+)-maltose
has_related_synonym: D-maltose
has_related_synonym: Malt sugar
has_related_synonym: Malzzucker
has_related_synonym: alpha-D-Glcp-(1->4)-D-Glcp
has_related_synonym: alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose
has_related_synonym: alpha-malt sugar
has_related_synonym: maltobiose
id: CHEBI:17306
in_subset: 3 STAR

pectin
type: Class
subclass of: polysaccharide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan.
imported from: chebi.owl
formula: H2O(C6H8O6)n
has_alternative_id: CHEBI:14741
has_alternative_id: CHEBI:26180
has_alternative_id: CHEBI:7946
database_cross_reference: CAS:9000-69-5
database_cross_reference: HMDB:HMDB0003402
database_cross_reference: KEGG:C00714
database_cross_reference: KEGG:D02316
database_cross_reference: KEGG:G10591
database_cross_reference: MetaCyc:PECTATE
database_cross_reference: PMID:10093966
database_cross_reference: PMID:17930085
database_cross_reference: PMID:24751282
database_cross_reference: PMID:24798790
database_cross_reference: PMID:7446458
database_cross_reference: PMID:7960137
database_cross_reference: PMID:890983
database_cross_reference: Reaxys:8539058
database_cross_reference: Wikipedia:Pectin
has_exact_synonym: Pectin
has_obo_namespace: chebi_ontology
has_related_synonym: Pektin
has_related_synonym: Pektine
has_related_synonym: Poly(1,4-alpha-D-galacturonide)
has_related_synonym: pectic substance
has_related_synonym: pectina
has_related_synonym: pectinas
has_related_synonym: pectine
has_related_synonym: pectines
has_related_synonym: pectins
has_related_synonym: poly[(1->4)-alpha-D-GalpA]
id: CHEBI:17309
in_subset: 3 STAR

pyridoxal
type: Class
subclass of: methylpyridines
subclass of: vitamin B6
subclass of: CHEBI_38182
subclass of: CHEBI_38187
subclass of: CHEBI_38196
definition: A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid.
imported from: chebi.owl
formula: C8H9NO3
inchi: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
inchikey: RADKZDMFGJYCBB-UHFFFAOYSA-N
mass: 167.16200
monoisotopicmass: 167.058
smiles: [H]C(=O)c1c(CO)cnc(C)c1O
has_alternative_id: CHEBI:14976
has_alternative_id: CHEBI:26423
has_alternative_id: CHEBI:45112
has_alternative_id: CHEBI:8667
database_cross_reference: Beilstein:383768
database_cross_reference: CAS:66-72-8
database_cross_reference: DrugBank:DB00147
database_cross_reference: Drug_Central:4134
database_cross_reference: Gmelin:218674
database_cross_reference: HMDB:HMDB0001545
database_cross_reference: KEGG:C00250
database_cross_reference: KNApSAcK:C00007509
database_cross_reference: MetaCyc:PYRIDOXAL
database_cross_reference: PDBeChem:PXL
database_cross_reference: PMID:17765195
database_cross_reference: PMID:20381632
database_cross_reference: PMID:22770225
database_cross_reference: PMID:23801094
database_cross_reference: PMID:24365359
database_cross_reference: Reaxys:383768
database_cross_reference: Wikipedia:Pyridoxal
has_exact_synonym: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
has_exact_synonym: Pyridoxal
has_exact_synonym: pyridoxal
has_obo_namespace: chebi_ontology
has_related_synonym: 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
has_related_synonym: pyridoxaldehyde
id: CHEBI:17310
in_subset: 3 STAR

D-glucosamine
type: Class
subclass of: CHEBI 5417
definition: An amino sugar whose structure comprises D-glucose having an amino substituent at position 2.
imported from: chebi.owl
formula: C6H13NO5
has_alternative_id: CHEBI:12961
database_cross_reference: HMDB:HMDB0001514
database_cross_reference: PMID:19067146
database_cross_reference: PMID:59831
database_cross_reference: Reaxys:1724602
has_exact_synonym: 2-amino-2-deoxy-D-glucose
has_exact_synonym: D-glucosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-D-2-deoxyglucose
has_related_synonym: 2-deoxy-2-amino-D-glucose
has_related_synonym: D-GlcN
id: CHEBI:17315
in_subset: 3 STAR

2-N,6-O-disulfo-D-glucosamine
type: Class
subclass of: N-sulfoglucosamine
subclass of: CHEBI_37878
imported from: chebi.owl
formula: C6H13NO11S2
inchi: InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1
inchikey: BQSMUQUKNCGJCT-SLPGGIOYSA-N
mass: 339.29800
monoisotopicmass: 338.993
has_alternative_id: CHEBI:12421
has_alternative_id: CHEBI:12628
has_alternative_id: CHEBI:21812
has_alternative_id: CHEBI:7068
has_alternative_id: CHEBI:7361
database_cross_reference: KEGG:C03789
database_cross_reference: PDBeChem:SGN
has_exact_synonym: 2-N-sulfo-6-O-sulfo-D-glucosamine
has_exact_synonym: 2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)
has_exact_synonym: 2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: N,6-O-Disulfo-D-glucosamine
has_related_synonym: N2,6-Disulfo-D-glucosamine
id: CHEBI:17316
in_subset: 3 STAR

D-sorbose
type: Class
subclass of: sorbose
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-sorbose
definition: Any form of sorbose that has D-configuration.
imported from: chebi.owl
formula: C6H12O6
has_alternative_id: CHEBI:21094
has_alternative_id: CHEBI:4248
has_exact_synonym: D-Sorbose
has_exact_synonym: D-sorbose
has_exact_synonym: D-xylo-hex-2-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Sor
has_related_synonym: D-xylo-Hexulose
id: CHEBI:17317
in_subset: 3 STAR

nucleoside triphosphate
type: Class
subclass of: nucleoside phosphate
imported from: chebi.owl
formula: C5H12O13P3R
mass: 388.09680
monoisotopicmass: 372.949
has_alternative_id: CHEBI:13411
has_alternative_id: CHEBI:14677
has_alternative_id: CHEBI:25610
has_alternative_id: CHEBI:7442
has_alternative_id: CHEBI:7655
database_cross_reference: KEGG:C00201
has_exact_synonym: Nucleoside triphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: NTP
has_related_synonym: nucleoside triphosphates
id: CHEBI:17326
in_subset: 3 STAR

penicillin
type: Class
subclass of: penicillanic acids
subclass of: Restriction
  on property: has functional parent
  some values from: 6-aminopenicillanic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51356
definition: 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.
imported from: chebi.owl
formula: C9H11N2O4SR
mass: 243.26000
monoisotopicmass: 243.044
has_alternative_id: CHEBI:14742
has_alternative_id: CHEBI:25869
has_alternative_id: CHEBI:7961
database_cross_reference: KEGG:C00395
database_cross_reference: PMID:11851248
database_cross_reference: PMID:12833570
database_cross_reference: PMID:1502708
database_cross_reference: PMID:16033609
database_cross_reference: PMID:7061385
database_cross_reference: PMID:7798534
database_cross_reference: Wikipedia:Penicillin
has_exact_synonym: Penicillin
has_exact_synonym: penicillins
has_obo_namespace: chebi_ontology
has_related_synonym: penicillins
id: CHEBI:17334
in_subset: 3 STAR

D-aldohexose 6-phosphate
type: Class
subclass of: CHEBI 4195
subclass of: CHEBI_47877
definition: Any D-aldose having a six-carbon chain with a phosphate group at C-6.
imported from: chebi.owl
formula: C6H13O9P
has_alternative_id: CHEBI:12991
has_exact_synonym: 6-O-phosphono-D-glycero-hexose
has_exact_synonym: D-glycero-hexose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
id: CHEBI:17348
in_subset: 3 STAR

sulfite
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
subclass of: CHEBI_79388
definition: Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite.
imported from: chebi.owl
formula: O3S
inchi: InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
inchikey: LSNNMFCWUKXFEE-UHFFFAOYSA-L
mass: 80.06420
monoisotopicmass: 79.957
smiles: [O-]S([O-])=O
has_alternative_id: CHEBI:15139
has_alternative_id: CHEBI:45548
database_cross_reference: CAS:14265-45-3
database_cross_reference: Gmelin:1449
database_cross_reference: PDBeChem:SO3
has_exact_synonym: sulfite
has_exact_synonym: trioxidosulfate(2-)
has_exact_synonym: trioxosulfate(2-)
has_exact_synonym: trioxosulfate(IV)
has_obo_namespace: chebi_ontology
has_related_synonym: SO3
has_related_synonym: SO3(2-)
has_related_synonym: SULFITE ION
has_related_synonym: [SO3](2-)
has_related_synonym: sulphite
id: CHEBI:17359
in_subset: 3 STAR

cytidine 5'-monophosphate
type: Class
subclass of: cytidine 5'-phosphate
subclass of: CHEBI_39457
definition: A pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase.
imported from: chebi.owl
formula: C9H14N3O8P
inchi: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: IERHLVCPSMICTF-XVFCMESISA-N
mass: 323.19664
monoisotopicmass: 323.052
has_alternative_id: CHEBI:13274
has_alternative_id: CHEBI:23520
has_alternative_id: CHEBI:3275
has_alternative_id: CHEBI:41312
has_alternative_id: CHEBI:41319
has_alternative_id: CHEBI:41666
has_alternative_id: CHEBI:41691
has_alternative_id: CHEBI:47362
has_alternative_id: CHEBI:48799
database_cross_reference: CAS:63-37-6
database_cross_reference: DrugBank:DB03403
database_cross_reference: HMDB:HMDB0000095
database_cross_reference: KEGG:C00055
database_cross_reference: KEGG:G10621
database_cross_reference: MetaCyc:CMP
database_cross_reference: PDBeChem:C5P
database_cross_reference: PMID:21968653
database_cross_reference: PMID:22991951
database_cross_reference: PMID:24053133
database_cross_reference: PMID:2559771
database_cross_reference: Reaxys:46982
has_exact_synonym: 5'-cytidylic acid
has_exact_synonym: cytidine 5'-monophosphate
has_obo_namespace: chebi_ontology
has_related_synonym: CMP
has_related_synonym: Cytidine-5'-monophosphate
has_related_synonym: Cytidylic acid
has_related_synonym: cytidylate
has_related_synonym: pC
id: CHEBI:17361
in_subset: 3 STAR

quinoline
type: Class
subclass of: quinolines
subclass of: CHEBI_35570
subclass of: CHEBI_50893
subclass of: CHEBI_52362
definition: The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring.
imported from: chebi.owl
formula: C9H7N
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchikey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
mass: 129.15860
monoisotopicmass: 129.058
smiles: c1ccc2ncccc2c1
has_alternative_id: CHEBI:15007
has_alternative_id: CHEBI:8727
database_cross_reference: Beilstein:107477
database_cross_reference: CAS:91-22-5
database_cross_reference: Gmelin:27201
database_cross_reference: HMDB:HMDB0033731
database_cross_reference: KEGG:C06413
database_cross_reference: KNApSAcK:C00026478
database_cross_reference: MetaCyc:QUINOLINE
database_cross_reference: PMID:16406213
database_cross_reference: PMID:8070089
database_cross_reference: Reaxys:107477
database_cross_reference: Wikipedia:Quinoline
has_exact_synonym: Quinoline
has_exact_synonym: quinoline
has_obo_namespace: chebi_ontology
has_related_synonym: Chinolin
has_related_synonym: benzo[b]pyridine
id: CHEBI:17362
in_subset: 3 STAR

D-aspartic acid
type: Class
subclass of: D-alpha-amino acid
subclass of: aspartic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: D-aspartate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-aspartic acid
definition: The D-enantiomer of aspartic acid.
imported from: chebi.owl
formula: C4H7NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
inchikey: CKLJMWTZIZZHCS-UWTATZPHSA-N
mass: 133.10270
monoisotopicmass: 133.038
smiles: N[C@H](CC(O)=O)C(O)=O
has_alternative_id: CHEBI:20920
has_alternative_id: CHEBI:4108
database_cross_reference: Beilstein:1723529
database_cross_reference: CAS:1783-96-6
database_cross_reference: DrugBank:DB02655
database_cross_reference: Gmelin:602084
database_cross_reference: HMDB:HMDB0006483
database_cross_reference: KEGG:C00402
database_cross_reference: MetaCyc:CPD-302
database_cross_reference: PDBeChem:DAS
database_cross_reference: PMID:11419736
database_cross_reference: PMID:17118457
database_cross_reference: PMID:17407322
database_cross_reference: PMID:18318836
database_cross_reference: PMID:19860889
database_cross_reference: Reaxys:1723529
has_exact_synonym: (2R)-2-aminobutanedioic acid
has_exact_synonym: D-Aspartic acid
has_exact_synonym: D-aspartic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-aminobutanedioic acid
has_related_synonym: (R)-2-aminosuccinic acid
has_related_synonym: D-Asparaginsaeure
has_related_synonym: DAS
has_related_synonym: aspartic acid D-form
id: CHEBI:17364
in_subset: 3 STAR

hypoxanthine
type: Class
subclass of: oxopurine
subclass of: purine nucleobase
subclass of: CHEBI_67142
definition: A purine nucleobase that consists of purine bearing an oxo substituent at position 6.
imported from: chebi.owl
formula: C5H4N4O
inchi: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
inchikey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
mass: 136.11162
monoisotopicmass: 136.039
smiles: O=c1[nH]cnc2nc[nH]c12
has_alternative_id: CHEBI:14431
has_alternative_id: CHEBI:24762
has_alternative_id: CHEBI:43237
has_alternative_id: CHEBI:5841
database_cross_reference: Beilstein:5811
database_cross_reference: CAS:68-94-0
database_cross_reference: DrugBank:DB04076
database_cross_reference: ECMDB:ECMDB00157
database_cross_reference: Gmelin:464558
database_cross_reference: HMDB:HMDB0000157
database_cross_reference: KEGG:C00262
database_cross_reference: KNApSAcK:C00001502
database_cross_reference: MetaCyc:HYPOXANTHINE
database_cross_reference: PDBeChem:HPA
database_cross_reference: PMID:14253484
database_cross_reference: PMID:22735334
database_cross_reference: PMID:23400363
database_cross_reference: PMID:23670363
database_cross_reference: Reaxys:5811
database_cross_reference: Wikipedia:Hypoxanthine
database_cross_reference: YMDB:YMDB00555
has_exact_synonym: 1,7-dihydro-6H-purin-6-one
has_exact_synonym: HYPOXANTHINE
has_exact_synonym: Hypoxanthine
has_exact_synonym: hypoxanthine
has_obo_namespace: chebi_ontology
has_related_synonym: 6(1H)-purinone
has_related_synonym: 6-oxopurine
has_related_synonym: 9H-purin-6(1H)-one
has_related_synonym: Hyp
has_related_synonym: Purine-6-ol
has_related_synonym: purin-6(1H)-one
id: CHEBI:17368
in_subset: 3 STAR

macrocin
type: Class
subclass of: aldehyde
subclass of: leucomycin
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63353
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.
imported from: chebi.owl
formula: C45H75NO17
inchi: InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
inchikey: UFUYRGNJTFAODM-HQCAVAADSA-N
mass: 902.07350
monoisotopicmass: 901.503
has_alternative_id: CHEBI:14551
has_alternative_id: CHEBI:25104
has_alternative_id: CHEBI:6626
database_cross_reference: Beilstein:6468979
database_cross_reference: CAS:11049-15-3
database_cross_reference: KEGG:C00744
database_cross_reference: KNApSAcK:C00018716
database_cross_reference: Reaxys:6468979
database_cross_reference: Wikipedia:Macrocin
has_exact_synonym: Macrocin
has_exact_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-O-methyl-beta-D-allopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: 3(sup C)-O-Demethyltylosin
has_related_synonym: Tylosin C
id: CHEBI:17371
in_subset: 3 STAR

ferroleghemoglobin
type: Class
subclass of: CHEBI_35144
imported from: chebi.owl
has_alternative_id: CHEBI:14258
has_alternative_id: CHEBI:5043
database_cross_reference: KEGG:C02685
has_exact_synonym: Ferroleghemoglobin
has_obo_namespace: chebi_ontology
has_related_synonym: ferrous leghaemoglobin
has_related_synonym: ferrous leghemoglobin
id: CHEBI:17373
in_subset: 3 STAR

(2S)-2-hydroxy monocarboxylic acid
type: Class
subclass of: CHEBI_49302
definition: A 2-hydroxy monocarboxylic acid in which the hydroxy group has a (S)-configuration.
imported from: chebi.owl
formula: C2H3O3R
mass: 75.04340
monoisotopicmass: 75.008
smiles: O[C@@H]([*])C(O)=O
has_alternative_id: CHEBI:11031
has_alternative_id: CHEBI:18737
has_alternative_id: CHEBI:378
database_cross_reference: KEGG:C02613
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-hydroxy monocarboxylic acids
has_related_synonym: (S)-2-Hydroxy acid
has_related_synonym: (S)-2-Hydroxyalkanoic acid
has_related_synonym: (S)-2-Hydroxycarboxylic acid
has_related_synonym: (S)-2-hydroxy acid
id: CHEBI:17375
in_subset: 3 STAR

cystine
type: Class
subclass of: cysteine derivative
subclass of: sulfur-containing amino acid
subclass of: CHEBI_35489
definition: A sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond.
imported from: chebi.owl
formula: C6H12N2O4S2
inchi: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
inchikey: LEVWYRKDKASIDU-UHFFFAOYSA-N
mass: 240.30256
monoisotopicmass: 240.024
smiles: NC(CSSCC(N)C(O)=O)C(O)=O
has_alternative_id: CHEBI:14062
has_alternative_id: CHEBI:23513
has_alternative_id: CHEBI:4052
database_cross_reference: Beilstein:1728091
database_cross_reference: CAS:923-32-0
database_cross_reference: Gmelin:83347
database_cross_reference: KEGG:C01420
database_cross_reference: PMID:18608550
database_cross_reference: PMID:24327171
database_cross_reference: PMID:24525029
database_cross_reference: PMID:24525030
database_cross_reference: Reaxys:1728091
database_cross_reference: Wikipedia:Cystine
has_exact_synonym: 3,3'-disulfanediylbis(2-aminopropanoic acid)
has_exact_synonym: Cystine
has_exact_synonym: cystine
has_obo_namespace: chebi_ontology
has_related_synonym: 3,3'-dithiobis(2-aminopropanoic acid)
has_related_synonym: Cystin
has_related_synonym: Dicysteine
has_related_synonym: Zystin
has_related_synonym: alpha-Diamino-beta-dithiolactic acid
has_related_synonym: cistina
id: CHEBI:17376
in_subset: 3 STAR

4-pyridoxic acid
type: Class
subclass of: methylpyridines
subclass of: vitamin B6
subclass of: CHEBI_38182
subclass of: CHEBI_38196
definition: A methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine.
imported from: chebi.owl
formula: C8H9NO4
inchi: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
inchikey: HXACOUQIXZGNBF-UHFFFAOYSA-N
mass: 183.16140
monoisotopicmass: 183.053
smiles: Cc1ncc(CO)c(C(O)=O)c1O
has_alternative_id: CHEBI:1928
has_alternative_id: CHEBI:20474
database_cross_reference: Beilstein:384006
database_cross_reference: CAS:82-82-6
database_cross_reference: HMDB:HMDB0000017
database_cross_reference: KEGG:C00847
database_cross_reference: MetaCyc:CPD-1112
database_cross_reference: PMID:22770225
database_cross_reference: PMID:2580028
database_cross_reference: PMID:8505768
database_cross_reference: Reaxys:384006
has_exact_synonym: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
has_exact_synonym: 4-Pyridoxic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
has_related_synonym: 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
has_related_synonym: 4-Pyridoxate
has_related_synonym: 4-pyridoxinecarboxylic acid
has_related_synonym: 4-pyridoxinic acid
has_related_synonym: 4-pyridoxylic acid
has_related_synonym: pyridoxic acid
id: CHEBI:17405
in_subset: 3 STAR

aldehydo-N-acetyl-D-glucosamine
type: Class
subclass of: CHEBI_59640
definition: The open-chain form of N-acetyl-D-glucosamine.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1
inchikey: MBLBDJOUHNCFQT-LXGUWJNJSA-N
mass: 221.20780
mass: 221.20784
monoisotopicmass: 221.090
has_alternative_id: CHEBI:12455
has_alternative_id: CHEBI:12563
has_alternative_id: CHEBI:21517
has_alternative_id: CHEBI:58134
has_alternative_id: CHEBI:7123
database_cross_reference: DrugBank:DB00141
has_exact_synonym: 2-acetamido-2-deoxy-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acetamido-2-deoxy-D-glucose
has_related_synonym: D-GlcNAc
has_related_synonym: N-Acetyl-D-glucosamine
has_related_synonym: N-Acetylchitosamine
id: CHEBI:17411
in_subset: 3 STAR

valeric acid
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: valerate
definition: A straight-chain saturated fatty acid containing five carbon atoms.
imported from: chebi.owl
formula: C5H10O2
inchi: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
inchikey: NQPDZGIKBAWPEJ-UHFFFAOYSA-N
mass: 102.13170
monoisotopicmass: 102.068
smiles: CCCCC(O)=O
has_alternative_id: CHEBI:113448
has_alternative_id: CHEBI:27263
has_alternative_id: CHEBI:27264
has_alternative_id: CHEBI:43606
has_alternative_id: CHEBI:44803
has_alternative_id: CHEBI:7980
database_cross_reference: Beilstein:969454
database_cross_reference: CAS:109-52-4
database_cross_reference: DrugBank:DB02406
database_cross_reference: Gmelin:26714
database_cross_reference: HMDB:HMDB0000892
database_cross_reference: KEGG:C00803
database_cross_reference: KNApSAcK:C00001208
database_cross_reference: LIPID_MAPS_instance:LMFA01010005
database_cross_reference: PDBeChem:PEI
database_cross_reference: PMID:20507156
database_cross_reference: Reaxys:969454
has_exact_synonym: Valeric acid
has_exact_synonym: pentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-butanecarboxylic acid
has_related_synonym: CH3-[CH2]3-COOH
has_related_synonym: PENTANOIC ACID
has_related_synonym: Pentanoate
has_related_synonym: Pentanoic acid
has_related_synonym: Valerate
has_related_synonym: Valerianic acid
has_related_synonym: Valeriansaeure
has_related_synonym: n-BuCOOH
has_related_synonym: n-Pentanoate
has_related_synonym: n-Valeric acid
has_related_synonym: n-pentanoic acid
has_related_synonym: n-valeric acid
has_related_synonym: pentoic acid
has_related_synonym: propylacetic acid
has_related_synonym: valeric acid, normal
id: CHEBI:17418
in_subset: 3 STAR

5-dehydro-D-gluconic acid
type: Class
subclass of: ketoaldonic acid
subclass of: CHEBI_33752
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58143
imported from: chebi.owl
formula: C6H10O7
inchi: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1
inchikey: IZSRJDGCGRAUAR-MROZADKFSA-N
mass: 194.13940
monoisotopicmass: 194.043
smiles: OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
has_alternative_id: CHEBI:12120
has_alternative_id: CHEBI:12121
has_alternative_id: CHEBI:2051
has_alternative_id: CHEBI:20564
database_cross_reference: KEGG:C01062
has_exact_synonym: D-xylo-hex-5-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Dehydro-D-gluconate
has_related_synonym: 5-Dehydrogluconate
has_related_synonym: 5-dehydro-D-gluconate
id: CHEBI:17426
in_subset: 3 STAR

3-ketosucrose
type: Class
subclass of: glycosyl glycoside
subclass of: keto-disaccharide
definition: A glycosyl glycoside which is an intermediate in the breakdown of sucrose. The structure is that of sucrose in which the glucosyl 3-hydroxy group has been reduced to a keto group.
imported from: chebi.owl
formula: C12H20O11
inchi: InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1
inchikey: CUKZGOBWGGOLIQ-QRDRGOPVSA-N
mass: 340.28060
monoisotopicmass: 340.101
has_alternative_id: CHEBI:11775
has_alternative_id: CHEBI:1484
has_alternative_id: CHEBI:1569
has_alternative_id: CHEBI:19994
has_alternative_id: CHEBI:20099
has_alternative_id: CHEBI:64680
database_cross_reference: CAS:1883-12-1
database_cross_reference: KEGG:C05731
database_cross_reference: KEGG:G10585
database_cross_reference: MetaCyc:CPD-384
database_cross_reference: PMID:13960188
database_cross_reference: PMID:6038493
database_cross_reference: PMID:7546608
database_cross_reference: PMID:8180983
database_cross_reference: PMID:9210346
has_exact_synonym: 3-Ketosucrose
has_exact_synonym: beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-ketosucrose
has_related_synonym: 3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside
has_related_synonym: 3-Oxosucrose
has_related_synonym: 3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside
has_related_synonym: 3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside
id: CHEBI:17429
in_subset: 3 STAR

agmatine
type: Class
subclass of: guanidines
subclass of: CHEBI_50994
imported from: chebi.owl
formula: C5H14N4
inchi: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
inchikey: QYPPJABKJHAVHS-UHFFFAOYSA-N
mass: 130.19162
monoisotopicmass: 130.122
smiles: NCCCCNC(N)=N
has_alternative_id: CHEBI:13747
has_alternative_id: CHEBI:18576
has_alternative_id: CHEBI:2514
has_alternative_id: CHEBI:40556
database_cross_reference: CAS:306-60-5
database_cross_reference: KEGG:C00179
database_cross_reference: KNApSAcK:C00001400
has_exact_synonym: 1-(4-aminobutyl)guanidine
has_exact_synonym: Agmatine
has_obo_namespace: chebi_ontology
has_related_synonym: (4-Aminobutyl) guanidine
has_related_synonym: (4-aminobutyl)guanidine
has_related_synonym: N-(4-aminobutyl)guanidine
id: CHEBI:17431
in_subset: 3 STAR

dimethyl sulfide
type: Class
subclass of: aliphatic sulfide
definition: A methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae.
imported from: chebi.owl
formula: C2H6S
inchi: InChI=1S/C2H6S/c1-3-2/h1-2H3
inchikey: QMMFVYPAHWMCMS-UHFFFAOYSA-N
mass: 62.13504
monoisotopicmass: 62.019
smiles: CSC
has_alternative_id: CHEBI:14168
has_alternative_id: CHEBI:14175
has_alternative_id: CHEBI:23800
has_alternative_id: CHEBI:44169
has_alternative_id: CHEBI:4611
database_cross_reference: Beilstein:1696847
database_cross_reference: CAS:75-18-3
database_cross_reference: HMDB:HMDB0002303
database_cross_reference: KEGG:C00580
database_cross_reference: MetaCyc:CPD-7670
database_cross_reference: MolBase:1888
database_cross_reference: PDBeChem:MSM
database_cross_reference: PMID:17347819
database_cross_reference: PMID:19505855
database_cross_reference: PMID:24591607
database_cross_reference: PMID:24601952
database_cross_reference: Reaxys:1696847
database_cross_reference: UM-BBD_compID:c0237
database_cross_reference: Wikipedia:Dimethyl_sulfide
has_exact_synonym: (methylsulfanyl)methane
has_exact_synonym: Dimethyl sulfide
has_exact_synonym: dimethyl sulfide
has_obo_namespace: chebi_ontology
has_related_synonym: (METHYLSULFANYL)METHANE
has_related_synonym: 2-thiapropane
has_related_synonym: DMS
has_related_synonym: Methyl sulfide
has_related_synonym: Methyl thioether
has_related_synonym: [SMe2]
has_related_synonym: dimethyl sulphide
id: CHEBI:17437
in_subset: 3 STAR

cyanocob(III)alamin
type: Class
subclass of: cob(III)alamins
imported from: chebi.owl
formula: C63H88CoN14O14P
inchikey: RMRCNWBMXRMIRW-WZHZPDAFSA-L
mass: 1355.36520
monoisotopicmass: 1354.567
has_alternative_id: CHEBI:14041
has_alternative_id: CHEBI:23435
has_alternative_id: CHEBI:3979
has_alternative_id: CHEBI:48820
has_alternative_id: CHEBI:60496
database_cross_reference: CAS:68-19-9
database_cross_reference: DrugBank:DB00115
database_cross_reference: Gmelin:249901
database_cross_reference: Gmelin:457955
database_cross_reference: KEGG:C02823
database_cross_reference: KEGG:D00166
database_cross_reference: KNApSAcK:C00001534
database_cross_reference: PDBeChem:CNC
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide
has_exact_synonym: Cyanocob(III)alamin
has_exact_synonym: cyanocob(III)alamin
has_obo_namespace: chebi_ontology
has_related_synonym: CN-Cbl
has_related_synonym: CO-CYANOCOBALAMIN
has_related_synonym: Dicopac
has_related_synonym: Vitamin B12 complex
has_related_synonym: cyanocobalamin
has_related_synonym: vitamin B-12
id: CHEBI:17439
in_subset: 3 STAR

4-nitrophenyl phosphate
type: Class
subclass of: CHEBI_36943
subclass of: Restriction
  on property: has functional parent
  some values from: 4-nitrophenol
definition: An aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol.
imported from: chebi.owl
formula: C6H6NO6P
inchi: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
inchikey: XZKIHKMTEMTJQX-UHFFFAOYSA-N
mass: 219.08870
monoisotopicmass: 218.993
smiles: OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O
has_alternative_id: CHEBI:12035
has_alternative_id: CHEBI:1915
has_alternative_id: CHEBI:20458
has_alternative_id: CHEBI:40049
database_cross_reference: CAS:330-13-2
database_cross_reference: DrugBank:DB04214
database_cross_reference: HMDB:HMDB0060272
database_cross_reference: KEGG:C03360
database_cross_reference: MetaCyc:CPD-194
database_cross_reference: PDBeChem:4NP
database_cross_reference: PMID:23305417
database_cross_reference: Reaxys:1578142
database_cross_reference: Wikipedia:Para-Nitrophenylphosphate
has_exact_synonym: 4-NITROPHENYL PHOSPHATE
has_exact_synonym: 4-Nitrophenyl phosphate
has_exact_synonym: 4-nitrophenyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: nitrophenylphosphate
has_related_synonym: p-nitrophenyl dihydrogen phosphate
has_related_synonym: p-nitrophenyl phosphate
has_related_synonym: phosphoric acid, mono(4-nitrophenyl) ester
has_related_synonym: phosphoric acid, mono(p-nitrophenyl) ester
id: CHEBI:17440
in_subset: 3 STAR

3-hydroxyphenylacetic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
definition: A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
inchikey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
mass: 152.14732
monoisotopicmass: 152.047
smiles: OC(=O)Cc1cccc(O)c1
has_alternative_id: CHEBI:11833
has_alternative_id: CHEBI:1550
has_alternative_id: CHEBI:20076
has_alternative_id: CHEBI:39897
database_cross_reference: Beilstein:2086506
database_cross_reference: CAS:621-37-4
database_cross_reference: HMDB:HMDB0000440
database_cross_reference: KEGG:C05593
database_cross_reference: MetaCyc:3-HYDROXYPHENYLACETATE
database_cross_reference: PDBeChem:3HP
database_cross_reference: PMID:19083460
database_cross_reference: PMID:20579527
database_cross_reference: PMID:22919580
database_cross_reference: PMID:23319439
database_cross_reference: PMID:24287915
database_cross_reference: PMID:5350345
database_cross_reference: PMID:7264927
database_cross_reference: Patent:US5639643
database_cross_reference: Reaxys:2086506
has_exact_synonym: (3-hydroxyphenyl)acetic acid
has_exact_synonym: 3-Hydroxyphenylacetic acid
has_exact_synonym: 3-hydroxyphenylacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (m-hydroxyphenyl)acetic acid
has_related_synonym: 3-hydroxybenzeneacetic acid
has_related_synonym: m-hydroxyphenylacetic acid
id: CHEBI:17445
in_subset: 3 STAR

3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine
type: Class
subclass of: N-sulfoglucosamine
subclass of: amino disaccharide
subclass of: CHEBI_37878
subclass of: CHEBI_63361
imported from: chebi.owl
formula: C12H21NO17S2
inchi: InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1
inchikey: CRPMVGCTWVCEFA-STDISIGGSA-N
mass: 515.42368
monoisotopicmass: 515.025
has_alternative_id: CHEBI:11755
has_alternative_id: CHEBI:1479
has_alternative_id: CHEBI:19945
database_cross_reference: KEGG:C04674
database_cross_reference: KEGG:G10530
has_exact_synonym: 2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine
id: CHEBI:17446
in_subset: 3 STAR

cis-4-coumaric acid
type: Class
subclass of: CHEBI_36090
definition: The cis-form of 4-coumaric acid.
imported from: chebi.owl
formula: C9H8O3
inchi: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-
inchikey: NGSWKAQJJWESNS-UTCJRWHESA-N
mass: 164.15802
monoisotopicmass: 164.047
smiles: OC(=O)\C=C/c1ccc(O)cc1
has_alternative_id: CHEBI:10488
has_alternative_id: CHEBI:12807
database_cross_reference: Beilstein:2207382
database_cross_reference: CAS:4501-31-9
database_cross_reference: KEGG:C06738
database_cross_reference: KNApSAcK:C00038791
database_cross_reference: Reaxys:2207382
has_exact_synonym: (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2Z)-3-(4-hydroxyphenyl)acrylic acid
has_related_synonym: (Z)-3-(4-hydroxyphenyl)-2-propenoic acid
has_related_synonym: (Z)-p-coumaric acid
has_related_synonym: (Z)-p-hydroxycinnamic acid
has_related_synonym: cis-4-hydroxycinnamic acid
has_related_synonym: cis-p-Coumarate
has_related_synonym: cis-p-coumaric acid
has_related_synonym: cis-p-coumarinic acid
has_related_synonym: cis-p-hydroxycinnamic acid
id: CHEBI:17450
in_subset: 3 STAR

methylmalonate(2-)
type: Class
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: malonate(2-)
definition: A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of methylmalonic acid.
imported from: chebi.owl
formula: C4H4O4
inchi: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2
inchikey: ZIYVHBGGAOATLY-UHFFFAOYSA-L
mass: 116.07216
monoisotopicmass: 116.011
smiles: CC(C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:14603
has_alternative_id: CHEBI:25317
database_cross_reference: Beilstein:3904597
database_cross_reference: Gmelin:142212
database_cross_reference: KEGG:C02170
database_cross_reference: MetaCyc:CPD-546
database_cross_reference: Reaxys:3904597
has_exact_synonym: methylpropanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: methylmalonate
has_related_synonym: methylmalonate dianion
id: CHEBI:17453
in_subset: 3 STAR

dithioerythritol
type: Class
subclass of: 1,4-dimercaptobutane-2,3-diol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_63247
definition: The meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol.
imported from: chebi.owl
formula: C4H10O2S2
inchi: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
inchikey: VHJLVAABSRFDPM-ZXZARUISSA-N
mass: 154.25300
monoisotopicmass: 154.012
smiles: O[C@@H](CS)[C@H](O)CS
has_alternative_id: CHEBI:14184
has_alternative_id: CHEBI:23851
has_alternative_id: CHEBI:42239
has_alternative_id: CHEBI:4662
database_cross_reference: Beilstein:1719756
database_cross_reference: CAS:6892-68-8
database_cross_reference: DrugBank:DB01692
database_cross_reference: Gmelin:863505
database_cross_reference: KEGG:C00950
database_cross_reference: PDBeChem:DTU
database_cross_reference: PMID:14192894
database_cross_reference: PMID:16901854
database_cross_reference: PMID:22684514
database_cross_reference: PMID:22845804
database_cross_reference: PMID:23402788
database_cross_reference: Reaxys:1719756
database_cross_reference: Wikipedia:Dithioerythritol
has_exact_synonym: (2R,3S)-1,4-disulfanylbutane-2,3-diol
has_exact_synonym: Dithioerythritol
has_exact_synonym: dithioerythritol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R*,3S*)-1,4-dimercapto-2,3-butanediol
has_related_synonym: (2R,3S)-1,4-dimercaptobutane-2,3-diol
has_related_synonym: 1,4-dithioerythritol
has_related_synonym: DTE
has_related_synonym: erythro-1,4-Dimercapto-2,3-butanediol
id: CHEBI:17456
in_subset: 3 STAR

14'-apo-beta-carotenal
type: Class
subclass of: carotenal
subclass of: CHEBI_51688
imported from: chebi.owl
formula: C22H30O
inchi: InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+
inchikey: NGISIFNAHMKVQR-SSRYJDFZSA-N
mass: 310.47300
monoisotopicmass: 310.230
has_alternative_id: CHEBI:11324
has_alternative_id: CHEBI:19150
has_alternative_id: CHEBI:753
database_cross_reference: Beilstein:2056663
database_cross_reference: CAS:6985-27-9
database_cross_reference: KEGG:C06734
has_exact_synonym: 14'-apo-beta-Carotenal
has_exact_synonym: 14'-apo-beta-caroten-14'-al
has_exact_synonym: 14'-apo-beta-carotenal
has_obo_namespace: chebi_ontology
has_related_synonym: 14'-apo-beta,psi-carotenal
has_related_synonym: beta-apo-14'-carotenal
id: CHEBI:17457
in_subset: 3 STAR

D-iditol
type: Class
subclass of: iditol
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-iditol
definition: The D-enantiomer of iditol.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1
inchikey: FBPFZTCFMRRESA-ZXXMMSQZSA-N
mass: 182.17176
monoisotopicmass: 182.079
smiles: OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
has_alternative_id: CHEBI:12993
has_alternative_id: CHEBI:21042
has_alternative_id: CHEBI:4198
database_cross_reference: Beilstein:1721905
database_cross_reference: CAS:25878-23-3
database_cross_reference: KEGG:C01489
database_cross_reference: MetaCyc:CPD-357
database_cross_reference: PMID:16232515
database_cross_reference: PMID:18175917
database_cross_reference: Reaxys:1721905
has_exact_synonym: D-Iditol
has_exact_synonym: D-iditol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: D-Idit
id: CHEBI:17459
in_subset: 3 STAR

L-galactono-1,4-lactone
type: Class
subclass of: galactonolactone
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A galactonolactone that is 3,4-dihydroxydihydrofuran-2(3H)-one substituted by a 1,2-dihydroxyethyl group at position 5 (the 3S,4S,5R-isomer).
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1
inchikey: SXZYCXMUPBBULW-NEEWWZBLSA-N
mass: 178.14000
monoisotopicmass: 178.048
has_alternative_id: CHEBI:13106
has_alternative_id: CHEBI:21297
has_alternative_id: CHEBI:6221
database_cross_reference: CAS:1668-08-2
database_cross_reference: KEGG:C01115
database_cross_reference: KNApSAcK:C00007388
database_cross_reference: MetaCyc:CPD-330
database_cross_reference: PMID:11005203
database_cross_reference: Reaxys:83005
has_exact_synonym: (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
has_exact_synonym: L-Galactono-1,4-lactone
has_exact_synonym: L-galactono-1,4-lactone
has_obo_namespace: chebi_ontology
id: CHEBI:17464
in_subset: 3 STAR

aldehyde
type: Class
subclass of: CHEBI_36586
definition: A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.
imported from: chebi.owl
formula: CHOR
mass: 29.01800
monoisotopicmass: 29.003
smiles: [H]C([*])=O
has_alternative_id: CHEBI:13432
has_alternative_id: CHEBI:13753
has_alternative_id: CHEBI:13805
has_alternative_id: CHEBI:13806
has_alternative_id: CHEBI:22291
has_alternative_id: CHEBI:2554
has_alternative_id: CHEBI:8750
database_cross_reference: KEGG:C00071
has_exact_synonym: Aldehyde
has_exact_synonym: aldehyde
has_exact_synonym: aldehydes
has_obo_namespace: chebi_ontology
has_related_synonym: Aldehyd
has_related_synonym: RC(=O)H
has_related_synonym: RCHO
has_related_synonym: aldehido
has_related_synonym: aldehidos
has_related_synonym: aldehydes
has_related_synonym: aldehydum
has_related_synonym: an aldehyde
id: CHEBI:17478
in_subset: 3 STAR

enol-oxaloacetate
type: Class
subclass of: dicarboxylic acid dianion
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_36180
definition: A C4-dicarboxylate resulting from the removal of a proton from both carboxylic acid groups of enol-oxaloacetic acid.
imported from: chebi.owl
formula: C4H2O5
inchi: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-
inchikey: UWYVPFMHMJIBHE-UPHRSURJSA-L
mass: 130.05568
monoisotopicmass: 129.990
smiles: O\C(=C/C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12810
has_alternative_id: CHEBI:23910
database_cross_reference: Beilstein:3942454
database_cross_reference: KEGG:C02606
database_cross_reference: Reaxys:3942454
has_exact_synonym: (2Z)-2-hydroxybut-2-enedioate
has_exact_synonym: enol-oxaloacetate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxyethylenedicarboxylate
has_related_synonym: hydroxyfumarate
id: CHEBI:17479
in_subset: 3 STAR

homocystine
type: Class
subclass of: homocystines
definition: An organic disulfide obtained by oxidative dimerisation of homocysteine.
imported from: chebi.owl
formula: C8H16N2O4S2
inchi: InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)
inchikey: ZTVZLYBCZNMWCF-UHFFFAOYSA-N
mass: 268.35400
monoisotopicmass: 268.055
smiles: NC(CCSSCCC(N)C(O)=O)C(O)=O
has_alternative_id: CHEBI:14409
has_alternative_id: CHEBI:24611
has_alternative_id: CHEBI:5752
database_cross_reference: CAS:462-10-2
database_cross_reference: HMDB:HMDB0000575
database_cross_reference: KEGG:C01817
database_cross_reference: PMID:11592966
database_cross_reference: PMID:11896744
database_cross_reference: Reaxys:1728581
has_exact_synonym: 4,4'-disulfanediylbis(2-aminobutanoic acid)
has_exact_synonym: Homocystine
has_obo_namespace: chebi_ontology
has_related_synonym: 4,4'-Dithiobis(2-aminobutyric acid)
has_related_synonym: 4,4'-dithiobis(2-aminobutyric acid)
id: CHEBI:17485
in_subset: 3 STAR

glycolic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_33822
subclass of: CHEBI_49302
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: glycolate
definition: A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated.
imported from: chebi.owl
formula: C2H4O3
inchi: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
inchikey: AEMRFAOFKBGASW-UHFFFAOYSA-N
mass: 76.05136
monoisotopicmass: 76.016
smiles: OCC(O)=O
has_alternative_id: CHEBI:24390
has_alternative_id: CHEBI:42865
has_alternative_id: CHEBI:5475
database_cross_reference: CAS:79-14-1
database_cross_reference: Drug_Central:4645
database_cross_reference: HMDB:HMDB0000115
database_cross_reference: KEGG:C00160
database_cross_reference: KNApSAcK:C00007461
database_cross_reference: LIPID_MAPS_instance:LMFA01050148
database_cross_reference: MetaCyc:GLYCOLLATE
database_cross_reference: PDBeChem:GOA
database_cross_reference: PMID:14585457
database_cross_reference: PMID:15662707
database_cross_reference: PMID:15716481
database_cross_reference: PMID:15716482
database_cross_reference: PMID:18498500
database_cross_reference: PMID:19025792
database_cross_reference: PMID:21950544
database_cross_reference: PMID:22044748
database_cross_reference: PMID:22128110
database_cross_reference: PMID:22360337
database_cross_reference: PMID:22421647
database_cross_reference: Reaxys:1209322
database_cross_reference: Wikipedia:Glycolic_acid
has_exact_synonym: GLYCOLIC ACID
has_exact_synonym: Glycolic acid
has_exact_synonym: hydroxyacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxyacetic acid
has_related_synonym: 2-Hydroxyethanoic acid
has_related_synonym: Glycollic acid
has_related_synonym: HOCH2COOH
has_related_synonym: Hydroxyacetic acid
has_related_synonym: Hydroxyethanoic acid
has_related_synonym: alpha-Hydroxyacetic acid
has_related_synonym: alpha-hydroxyacetic acid
id: CHEBI:17497
in_subset: 3 STAR

1-O-acyl-sn-glycero-3-phosphocholine(1+)
type: Class
subclass of: 1-acylglycerophosphocholine(1+)
subclass of: CHEBI_60479
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58168
imported from: chebi.owl
formula: C9H20NO7PR
mass: 285.23140
monoisotopicmass: 285.098
smiles: C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O
has_alternative_id: CHEBI:11226
has_alternative_id: CHEBI:11605
has_alternative_id: CHEBI:11606
has_alternative_id: CHEBI:17896
has_alternative_id: CHEBI:18991
has_alternative_id: CHEBI:18996
has_alternative_id: CHEBI:52561
has_alternative_id: CHEBI:587
has_alternative_id: CHEBI:591
database_cross_reference: KEGG:C04230
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Acyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Acyl-sn-glycerol-3-phosphocholine
has_related_synonym: 1-Acylglycerophosphocholine
has_related_synonym: 1-acyl-sn-glycero-3-phosphocholines
has_related_synonym: 2-Lysolecithin
has_related_synonym: 2-Lysophosphatidylcholine
has_related_synonym: alpha-Acylglycerophosphocholine
id: CHEBI:17504
in_subset: 3 STAR

2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate
type: Class
subclass of: galactosylglycerol phosphate
imported from: chebi.owl
formula: C9H19O11P
inchi: InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1
inchikey: PLJAVYDLNJODGD-XIBIAKPJSA-N
mass: 334.21432
monoisotopicmass: 334.066
has_alternative_id: CHEBI:11465
has_alternative_id: CHEBI:19415
has_alternative_id: CHEBI:976
database_cross_reference: KEGG:C04641
has_exact_synonym: (2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate
has_exact_synonym: 2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate
has_exact_synonym: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)
id: CHEBI:17506
in_subset: 3 STAR

methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside
type: Class
subclass of: methyl glycoside
subclass of: beta-D-galactoside
subclass of: CHEBI_63353
imported from: chebi.owl
formula: C13H24O10
inchi: InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1
inchikey: ZUPSABSQBFCIOU-IBVRSMRASA-N
mass: 340.32366
monoisotopicmass: 340.137
has_alternative_id: CHEBI:14594
has_alternative_id: CHEBI:25262
has_alternative_id: CHEBI:6862
database_cross_reference: KEGG:C04698
database_cross_reference: KEGG:G10523
has_exact_synonym: methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside
has_related_synonym: methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside
id: CHEBI:17512
in_subset: 3 STAR

phosphatidylglycerol
type: Class
subclass of: CHEBI_37739
definition: A glycerophosphoglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a phosphatidyl group.
imported from: chebi.owl
formula: C8H13O10PR2
mass: 300.15660
monoisotopicmass: 300.025
has_alternative_id: CHEBI:14804
has_alternative_id: CHEBI:26032
has_alternative_id: CHEBI:26033
has_alternative_id: CHEBI:8130
database_cross_reference: KEGG:C00344
has_obo_namespace: chebi_ontology
has_related_synonym: phosphatidylglycerols
id: CHEBI:17517
in_subset: 3 STAR

N-methyl-L-alanine
type: Class
subclass of: methyl-L-alanine
definition: A methyl-L-alanine in which one of the the amino hydrogen of L-alanine is replaced by a methyl group.
imported from: chebi.owl
formula: C4H9NO2
inchi: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
inchikey: GDFAOVXKHJXLEI-VKHMYHEASA-N
mass: 103.11980
monoisotopicmass: 103.063
smiles: CN[C@@H](C)C(O)=O
has_alternative_id: CHEBI:12516
has_alternative_id: CHEBI:21751
has_alternative_id: CHEBI:43883
has_alternative_id: CHEBI:7309
database_cross_reference: CAS:3913-67-5
database_cross_reference: KEGG:C02721
database_cross_reference: MetaCyc:CPD-298
database_cross_reference: PDBeChem:MAA
database_cross_reference: PMID:23681735
database_cross_reference: PMID:4314464
database_cross_reference: PMID:487287
database_cross_reference: PMID:6187921
database_cross_reference: Reaxys:1720922
has_exact_synonym: (2S)-2-(methylamino)propanoic acid
has_exact_synonym: N-Methyl-L-alanine
has_exact_synonym: N-methyl-L-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-methylaminopropanoic acid
has_related_synonym: N-Methylalanine
id: CHEBI:17519
in_subset: 3 STAR

alditol
type: Class
subclass of: carbohydrate
subclass of: polyol
definition: 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).
imported from: chebi.owl
formula: (CH2O)nC2H6O2
has_alternative_id: CHEBI:13754
has_alternative_id: CHEBI:22298
has_alternative_id: CHEBI:2556
database_cross_reference: KEGG:C00717
database_cross_reference: Wikipedia:Glycerin
has_exact_synonym: Alditol
has_exact_synonym: alditol
has_obo_namespace: chebi_ontology
has_related_synonym: Glycitol
has_related_synonym: Sugar alcohol
has_related_synonym: alditols
id: CHEBI:17522
in_subset: 3 STAR

N-acetyl-L-glutamic acid
type: Class
subclass of: N-acetyl-L-amino acid
subclass of: N-acyl-L-glutamic acid
subclass of: Restriction
  on property: has functional parent
  some values from: L-glutamic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: N-acetyl-L-glutamate(1-)
definition: An N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group.
imported from: chebi.owl
formula: C7H11NO5
inchi: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1
inchikey: RFMMMVDNIPUKGG-YFKPBYRVSA-N
mass: 189.16598
monoisotopicmass: 189.064
smiles: CC(=O)N[C@@H](CCC(O)=O)C(O)=O
has_alternative_id: CHEBI:21552
has_alternative_id: CHEBI:44335
has_alternative_id: CHEBI:7150
database_cross_reference: CAS:1188-37-0
database_cross_reference: DrugBank:DB04075
database_cross_reference: HMDB:HMDB0001138
database_cross_reference: KEGG:C00624
database_cross_reference: PDBeChem:NLG
database_cross_reference: PMID:115331
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17439666
database_cross_reference: PMID:5924663
database_cross_reference: PMID:6035272
database_cross_reference: PMID:9037750
database_cross_reference: Reaxys:1727473
database_cross_reference: Wikipedia:N-Acetylglutamic_acid
has_exact_synonym: (2S)-2-acetamidopentanedioic acid
has_exact_synonym: N-Acetyl-L-glutamic acid
has_exact_synonym: N-acetyl-L-glutamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-(acetylamino)pentanedioic acid
has_related_synonym: Ac-Glu-OH
has_related_synonym: Acetyl-L-glutamic acid
has_related_synonym: Acetylglutamic acid
has_related_synonym: L-N-acetylglutamic acid
has_related_synonym: N-ACETYL-L-GLUTAMATE
has_related_synonym: N-Ac-Glu-OH
has_related_synonym: N-Acetylglutamic acid
has_related_synonym: acetylglutamic acid
id: CHEBI:17533
in_subset: 3 STAR

L-arabinopyranose
type: Class
subclass of: L-arabinose
definition: The six-membered ring form of L-arabinose.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1
inchikey: SRBFZHDQGSBBOR-HWQSCIPKSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: O[C@H]1COC(O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:21232
has_alternative_id: CHEBI:6181
database_cross_reference: Beilstein:1680037
database_cross_reference: CAS:87-72-9
database_cross_reference: Gmelin:82843
database_cross_reference: KEGG:C00259
database_cross_reference: PMID:1177062
database_cross_reference: PMID:17336832
database_cross_reference: PMID:19913595
database_cross_reference: PMID:28785254
database_cross_reference: Reaxys:1680037
has_exact_synonym: L-Arabinopyranose
has_exact_synonym: L-arabinopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: L-Arabinose
has_related_synonym: L-arabinose
id: CHEBI:17535
in_subset: 3 STAR

methyl beta-D-galactoside
type: Class
subclass of: methyl D-galactoside
subclass of: beta-D-galactoside
subclass of: CHEBI_63367
definition: A beta-D-galactopyranoside having a methyl substituent at the anomeric position.
imported from: chebi.owl
formula: C7H14O6
inchi: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
inchikey: HOVAGTYPODGVJG-VOQCIKJUSA-N
mass: 194.18250
monoisotopicmass: 194.079
has_alternative_id: CHEBI:14593
has_alternative_id: CHEBI:25246
has_alternative_id: CHEBI:43859
has_alternative_id: CHEBI:6855
database_cross_reference: CAS:1824-94-8
database_cross_reference: KEGG:C03619
database_cross_reference: PDBeChem:MBG
database_cross_reference: PMID:12392740
database_cross_reference: PMID:14499848
database_cross_reference: PMID:17340011
database_cross_reference: PMID:18701091
database_cross_reference: PMID:19913595
database_cross_reference: PMID:2454629
database_cross_reference: PMID:2546596
database_cross_reference: PMID:6465901
database_cross_reference: PMID:6865949
database_cross_reference: PMID:7296561
database_cross_reference: PMID:7407126
database_cross_reference: PMID:7524207
database_cross_reference: PMID:773938
database_cross_reference: PMID:7763824
database_cross_reference: Reaxys:81569
has_exact_synonym: Methyl beta-D-galactoside
has_exact_synonym: methyl beta-D-galactopyranoside
has_exact_synonym: methyl beta-D-galactoside
has_obo_namespace: chebi_ontology
has_related_synonym: GalbetaOMe
has_related_synonym: Methyl beta-D-galactopyranoside
has_related_synonym: Methyl beta-galactoside
has_related_synonym: Methyl galactoside
has_related_synonym: Methylgalactoside
has_related_synonym: beta-D-Galactopyranose methyl glycoside
id: CHEBI:17540
in_subset: 3 STAR

hydrogencarbonate
type: Class
subclass of: CHEBI_35604
definition: The carbon oxoanion resulting from the removal of a proton from carbonic acid.
imported from: chebi.owl
formula: CHO3
inchi: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
inchikey: BVKZGUZCCUSVTD-UHFFFAOYSA-M
mass: 61.01684
monoisotopicmass: 60.993
smiles: OC([O-])=O
has_alternative_id: CHEBI:13363
has_alternative_id: CHEBI:22863
has_alternative_id: CHEBI:40961
has_alternative_id: CHEBI:5589
database_cross_reference: Beilstein:3903504
database_cross_reference: CAS:71-52-3
database_cross_reference: Gmelin:49249
database_cross_reference: HMDB:HMDB0000595
database_cross_reference: KEGG:C00288
database_cross_reference: PDBeChem:BCT
has_exact_synonym: Hydrogencarbonate
has_exact_synonym: hydrogen(trioxidocarbonate)(1-)
has_exact_synonym: hydrogencarbonate
has_exact_synonym: hydrogencarbonate(1-)
has_exact_synonym: hydrogentrioxocarbonate(1-)
has_exact_synonym: hydrogentrioxocarbonate(IV)
has_exact_synonym: hydroxidodioxidocarbonate(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Acid carbonate
has_related_synonym: BICARBONATE ION
has_related_synonym: Bicarbonate
has_related_synonym: HCO3(-)
has_related_synonym: HCO3-
has_related_synonym: [CO2(OH)](-)
id: CHEBI:17544
in_subset: 3 STAR

alginic acid
type: Class
subclass of: heteroglycan
subclass of: CHEBI_33839
subclass of: CHEBI_72813
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58187
definition: A linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks.
imported from: chebi.owl
formula: (C12H16O13)n
formula: (C6H8O6)n.H2O
mass: 0.0
monoisotopicmass: 0.0
has_alternative_id: CHEBI:11097
has_alternative_id: CHEBI:18823
has_alternative_id: CHEBI:22308
has_alternative_id: CHEBI:271
database_cross_reference: Beilstein:8192143
database_cross_reference: CAS:9005-32-7
database_cross_reference: KEGG:C01768
database_cross_reference: KEGG:D02324
database_cross_reference: KEGG:G10593
database_cross_reference: PMID:25449544
database_cross_reference: Wikipedia:Alginic_acid
has_exact_synonym: Alginic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (Alginate)n
has_related_synonym: (Alginate)n+1
has_related_synonym: Alginate
has_related_synonym: Norgine
has_related_synonym: alginic acid
id: CHEBI:17548
in_subset: 3 STAR

1-alkyl-2-acetyl-sn-glycerol 3-phosphate
type: Class
subclass of: CHEBI_37296
imported from: chebi.owl
formula: C5H10O7PR
mass: 213.10250
monoisotopicmass: 213.016
smiles: CC(=O)O[C@H](CO[*])COP(O)(O)=O
has_alternative_id: CHEBI:11237
has_alternative_id: CHEBI:11241
has_alternative_id: CHEBI:19003
has_alternative_id: CHEBI:594
database_cross_reference: KEGG:C01264
has_exact_synonym: (2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Alkyl-2-acetyl-sn-glycero-3-phosphate
has_related_synonym: 1-alkyl-2-acetyl-sn-glycero-3-phosphate
has_related_synonym: 1-alkyl-2-acetyl-sn-glycerol 3-phosphates
id: CHEBI:17555
in_subset: 3 STAR

L-cysteine
type: Class
subclass of: cysteine
subclass of: L-alpha-amino acid
subclass of: serine family amino acid
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32445
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-cysteine
definition: An optically active form of cysteine having L-configuration.
imported from: chebi.owl
formula: C3H7NO2S
inchi: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
inchikey: XUJNEKJLAYXESH-REOHCLBHSA-N
mass: 121.15800
monoisotopicmass: 121.020
smiles: N[C@@H](CS)C(O)=O
has_alternative_id: CHEBI:13095
has_alternative_id: CHEBI:21261
has_alternative_id: CHEBI:41227
has_alternative_id: CHEBI:41700
has_alternative_id: CHEBI:41768
has_alternative_id: CHEBI:41781
has_alternative_id: CHEBI:41811
has_alternative_id: CHEBI:6207
database_cross_reference: Beilstein:1721408
database_cross_reference: CAS:52-90-4
database_cross_reference: DrugBank:DB00151
database_cross_reference: Drug_Central:769
database_cross_reference: ECMDB:ECMDB00574
database_cross_reference: Gmelin:49991
database_cross_reference: HMDB:HMDB0000574
database_cross_reference: KEGG:C00097
database_cross_reference: KEGG:D00026
database_cross_reference: KNApSAcK:C00001351
database_cross_reference: MetaCyc:CYS
database_cross_reference: PDBeChem:CYS
database_cross_reference: PMID:11732994
database_cross_reference: PMID:13761469
database_cross_reference: PMID:22735334
database_cross_reference: Reaxys:1721408
database_cross_reference: Wikipedia:Cysteine
database_cross_reference: YMDB:YMDB00046
has_exact_synonym: L-Cysteine
has_exact_synonym: L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-mercaptopropanoic acid
has_related_synonym: (2R)-2-amino-3-sulfanylpropanoic acid
has_related_synonym: (R)-2-amino-3-mercaptopropanoic acid
has_related_synonym: C
has_related_synonym: CYSTEINE
has_related_synonym: Cys
has_related_synonym: E 920
has_related_synonym: E-920
has_related_synonym: E920
has_related_synonym: FREE CYSTEINE
has_related_synonym: L-2-Amino-3-mercaptopropionic acid
has_related_synonym: L-Cystein
has_related_synonym: L-Zystein
id: CHEBI:17561
in_subset: 3 STAR

cytidine
type: Class
subclass of: cytidines
subclass of: Restriction
  on property: has functional parent
  some values from: cytosine
definition: A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond.
imported from: chebi.owl
formula: C9H13N3O5
inchi: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
inchikey: UHDGCWIWMRVCDJ-XVFCMESISA-N
mass: 243.21674
monoisotopicmass: 243.086
has_alternative_id: CHEBI:14063
has_alternative_id: CHEBI:23515
has_alternative_id: CHEBI:4053
has_alternative_id: CHEBI:41649
has_alternative_id: CHEBI:41686
has_alternative_id: CHEBI:41704
database_cross_reference: Beilstein:89173
database_cross_reference: CAS:65-46-3
database_cross_reference: DrugBank:DB02097
database_cross_reference: Gmelin:84763
database_cross_reference: HMDB:HMDB0000089
database_cross_reference: KEGG:C00475
database_cross_reference: KEGG:D07769
database_cross_reference: MetaCyc:CYTIDINE
database_cross_reference: PDBeChem:CTN
database_cross_reference: PMID:12591866
database_cross_reference: PMID:15621516
database_cross_reference: PMID:19194376
database_cross_reference: Reaxys:89173
database_cross_reference: Wikipedia:Cytidine
has_exact_synonym: Cytidine
has_exact_synonym: cytidine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-Ribofuranosylcytosine
has_related_synonym: 1beta-D-ribofuranosylcytosine
has_related_synonym: 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
has_related_synonym: 4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one
has_related_synonym: 4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone
has_related_synonym: Cyd
has_related_synonym: Cytidin
has_related_synonym: Cytosine riboside
has_related_synonym: Zytidin
has_related_synonym: cytosine-1beta-D-Ribofuranoside
id: CHEBI:17562
in_subset: 3 STAR

phthalate(2-)
type: Class
subclass of: phthalate
subclass of: Restriction
  on property: is conjugate base of
  some values from: phthalate(1-)
definition: A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid.
imported from: chebi.owl
formula: C8H4O4
inchi: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
inchikey: XNGIFLGASWRNHJ-UHFFFAOYSA-L
mass: 164.11496
monoisotopicmass: 164.011
smiles: [O-]C(=O)c1ccccc1C([O-])=O
has_alternative_id: CHEBI:14831
has_alternative_id: CHEBI:26090
database_cross_reference: Beilstein:3906509
database_cross_reference: CAS:3198-29-6
database_cross_reference: Gmelin:3530
database_cross_reference: KEGG:C01606
database_cross_reference: Reaxys:3906509
database_cross_reference: UM-BBD_compID:c0181
has_exact_synonym: benzene-1,2-dicarboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-benzenedicarboxylate
has_related_synonym: phthalate
id: CHEBI:17563
in_subset: 3 STAR

uracil
type: Class
subclass of: pyrimidine nucleobase
subclass of: CHEBI_38337
definition: 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.
imported from: chebi.owl
formula: C4H4N2O2
inchi: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
inchikey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
mass: 112.08684
monoisotopicmass: 112.027
smiles: O=c1cc[nH]c(=O)[nH]1
has_alternative_id: CHEBI:15288
has_alternative_id: CHEBI:27210
has_alternative_id: CHEBI:46375
has_alternative_id: CHEBI:9882
database_cross_reference: Beilstein:606623
database_cross_reference: CAS:66-22-8
database_cross_reference: DrugBank:DB03419
database_cross_reference: Gmelin:2896
database_cross_reference: HMDB:HMDB0000300
database_cross_reference: KEGG:C00106
database_cross_reference: KEGG:D00027
database_cross_reference: KNApSAcK:C00001513
database_cross_reference: MetaCyc:URACIL
database_cross_reference: PDBeChem:URA
database_cross_reference: PMID:11279060
database_cross_reference: PMID:12855717
database_cross_reference: PMID:15274295
database_cross_reference: PMID:16834123
database_cross_reference: PMID:17439666
database_cross_reference: PMID:18533995
database_cross_reference: PMID:18815805
database_cross_reference: PMID:19175333
database_cross_reference: PMID:22020693
database_cross_reference: PMID:22074393
database_cross_reference: PMID:22120518
database_cross_reference: PMID:22171528
database_cross_reference: PMID:22237209
database_cross_reference: PMID:22299724
database_cross_reference: PMID:22356544
database_cross_reference: PMID:22447672
database_cross_reference: PMID:22483865
database_cross_reference: PMID:22567906
database_cross_reference: PMID:22685418
database_cross_reference: PMID:3654008
database_cross_reference: Reaxys:606623
database_cross_reference: Wikipedia:Uracil
has_exact_synonym: URACIL
has_exact_synonym: Uracil
has_exact_synonym: pyrimidine-2,4(1H,3H)-dione
has_exact_synonym: uracil
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4(1H,3H)-pyrimidinedione
has_related_synonym: 2,4-Dioxopyrimidine
has_related_synonym: 2,4-Pyrimidinedione
has_related_synonym: U
has_related_synonym: Ura
has_related_synonym: Urazil
id: CHEBI:17568
in_subset: 3 STAR

toluene
type: Class
subclass of: volatile organic compound
subclass of: toluenes
subclass of: CHEBI_38975
definition: The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent.
imported from: chebi.owl
formula: C7H8
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchikey: YXFVVABEGXRONW-UHFFFAOYSA-N
mass: 92.13842
monoisotopicmass: 92.063
smiles: Cc1ccccc1
has_alternative_id: CHEBI:15248
has_alternative_id: CHEBI:27022
has_alternative_id: CHEBI:44023
has_alternative_id: CHEBI:9624
database_cross_reference: Beilstein:635760
database_cross_reference: CAS:108-88-3
database_cross_reference: DrugBank:DB01900
database_cross_reference: Gmelin:2456
database_cross_reference: KEGG:C01455
database_cross_reference: PDBeChem:MBN
database_cross_reference: PMID:11182169
database_cross_reference: PMID:11314682
database_cross_reference: PMID:11846266
database_cross_reference: PMID:11991009
database_cross_reference: PMID:12062755
database_cross_reference: PMID:12213539
database_cross_reference: PMID:12237258
database_cross_reference: PMID:12784113
database_cross_reference: PMID:12876426
database_cross_reference: PMID:14512097
database_cross_reference: PMID:14559343
database_cross_reference: PMID:14605898
database_cross_reference: PMID:15015825
database_cross_reference: PMID:15019953
database_cross_reference: PMID:15119846
database_cross_reference: PMID:15193425
database_cross_reference: PMID:15542760
database_cross_reference: PMID:15567510
database_cross_reference: PMID:15695158
database_cross_reference: PMID:15796064
database_cross_reference: PMID:16316648
database_cross_reference: PMID:16348226
database_cross_reference: PMID:16601996
database_cross_reference: PMID:17145141
database_cross_reference: PMID:17175136
database_cross_reference: PMID:17497535
database_cross_reference: PMID:17725881
database_cross_reference: PMID:18397809
database_cross_reference: PMID:18832024
database_cross_reference: PMID:19261054
database_cross_reference: PMID:19384711
database_cross_reference: PMID:19429395
database_cross_reference: PMID:19635754
database_cross_reference: PMID:19765629
database_cross_reference: PMID:19825861
database_cross_reference: PMID:19928203
database_cross_reference: PMID:19969016
database_cross_reference: PMID:20347282
database_cross_reference: PMID:20837561
database_cross_reference: PMID:21430649
database_cross_reference: PMID:21655021
database_cross_reference: PMID:21731073
database_cross_reference: PMID:21802510
database_cross_reference: PMID:21840036
database_cross_reference: Reaxys:635760
database_cross_reference: UM-BBD_compID:c0114
database_cross_reference: Wikipedia:Toluene
has_exact_synonym: TOLUENE
has_exact_synonym: Toluene
has_exact_synonym: toluene
has_obo_namespace: chebi_ontology
has_related_synonym: Toluen
has_related_synonym: Toluol
has_related_synonym: methylbenzene
has_related_synonym: phenylmethane
id: CHEBI:17578
in_subset: 3 STAR

beta-carotene
type: Class
subclass of: carotenoid beta-end group
subclass of: CHEBI_35163
definition: A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid.
imported from: chebi.owl
formula: C40H56
inchikey: OENHQHLEOONYIE-JLTXGRSLSA-N
mass: 536.87264
monoisotopicmass: 536.438
smiles: CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
has_alternative_id: CHEBI:10355
has_alternative_id: CHEBI:12392
has_alternative_id: CHEBI:22834
has_alternative_id: CHEBI:40987
database_cross_reference: Beilstein:1917416
database_cross_reference: CAS:7235-40-7
database_cross_reference: COMe:MOL000093
database_cross_reference: Drug_Central:345
database_cross_reference: HMDB:HMDB0000561
database_cross_reference: KEGG:C02094
database_cross_reference: KEGG:D03101
database_cross_reference: KNApSAcK:C00000919
database_cross_reference: LIPID_MAPS_instance:LMPR01070000
database_cross_reference: LIPID_MAPS_instance:LMPR01070001
database_cross_reference: MetaCyc:CPD1F-129
database_cross_reference: PDBeChem:BCR
database_cross_reference: PMID:11171227
database_cross_reference: PMID:11182771
database_cross_reference: PMID:11332447
database_cross_reference: PMID:11359610
database_cross_reference: PMID:11382814
database_cross_reference: PMID:11567548
database_cross_reference: PMID:11677037
database_cross_reference: PMID:11714348
database_cross_reference: PMID:11962062
database_cross_reference: PMID:12081834
database_cross_reference: PMID:12891827
database_cross_reference: PMID:14658721
database_cross_reference: PMID:14764912
database_cross_reference: PMID:14976384
database_cross_reference: PMID:14997360
database_cross_reference: PMID:15113067
database_cross_reference: PMID:15333155
database_cross_reference: PMID:15695449
database_cross_reference: PMID:15789045
database_cross_reference: PMID:15909543
database_cross_reference: PMID:15949680
database_cross_reference: PMID:15949683
database_cross_reference: PMID:16036331
database_cross_reference: PMID:16087476
database_cross_reference: PMID:16338959
database_cross_reference: PMID:16563447
database_cross_reference: PMID:17004738
database_cross_reference: PMID:17625873
database_cross_reference: PMID:17708644
database_cross_reference: PMID:17851775
database_cross_reference: PMID:18429004
database_cross_reference: PMID:18766464
database_cross_reference: PMID:18767554
database_cross_reference: PMID:18794175
database_cross_reference: PMID:19480350
database_cross_reference: PMID:19574250
database_cross_reference: PMID:19669835
database_cross_reference: PMID:19703237
database_cross_reference: PMID:19852884
database_cross_reference: PMID:19888275
database_cross_reference: PMID:19896667
database_cross_reference: PMID:19937581
database_cross_reference: PMID:20074992
database_cross_reference: PMID:20515074
database_cross_reference: PMID:22079732
database_cross_reference: PMID:22309480
database_cross_reference: PMID:22428124
database_cross_reference: PMID:22489215
database_cross_reference: PMID:22534340
database_cross_reference: PMID:22575730
database_cross_reference: Reaxys:1917416
database_cross_reference: Wikipedia:Beta_Carotene
has_exact_synonym: BETA-CAROTENE
has_exact_synonym: beta,beta-carotene

L-homocysteine
type: Class
subclass of: homocysteine
subclass of: serine family amino acid
definition: Homocysteine with L configuration.
imported from: chebi.owl
formula: C4H9NO2S
inchi: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
inchikey: FFFHZYDWPBMWHY-VKHMYHEASA-N
mass: 135.18500
monoisotopicmass: 135.035
smiles: N[C@@H](CCS)C(O)=O
has_alternative_id: CHEBI:13122
has_alternative_id: CHEBI:21329
has_alternative_id: CHEBI:43117
has_alternative_id: CHEBI:6245
database_cross_reference: CAS:6027-13-0
database_cross_reference: DrugBank:DB04422
database_cross_reference: HMDB:HMDB0000742
database_cross_reference: KEGG:C00155
database_cross_reference: KNApSAcK:C00001365
database_cross_reference: MetaCyc:HOMO-CYS
database_cross_reference: PDBeChem:HCS
database_cross_reference: PMID:11686577
database_cross_reference: PMID:15131313
database_cross_reference: PMID:15365276
database_cross_reference: PMID:16702349
database_cross_reference: PMID:19383686
database_cross_reference: Reaxys:1721685
has_exact_synonym: (2S)-2-amino-4-sulfanylbutanoic acid
has_exact_synonym: L-Homocysteine
has_exact_synonym: L-homocysteine
has_obo_namespace: chebi_ontology
has_related_synonym: Hcy
has_related_synonym: L-2-Amino-4-mercaptobutyric acid
has_related_synonym: L-2-amino-4-mercaptobutyric acid
id: CHEBI:17588
in_subset: 3 STAR

octane
type: Class
subclass of: alkane
definition: A straight chain alkane composed of 8 carbon atoms.
imported from: chebi.owl
formula: C8H18
inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
inchikey: TVMXDCGIABBOFY-UHFFFAOYSA-N
mass: 114.22852
monoisotopicmass: 114.141
smiles: CCCCCCCC
has_alternative_id: CHEBI:14680
has_alternative_id: CHEBI:25465
has_alternative_id: CHEBI:25645
has_alternative_id: CHEBI:44621
has_alternative_id: CHEBI:7723
database_cross_reference: Beilstein:1696875
database_cross_reference: CAS:111-65-9
database_cross_reference: DrugBank:DB02440
database_cross_reference: Gmelin:82412
database_cross_reference: HMDB:HMDB0001485
database_cross_reference: KEGG:C01387
database_cross_reference: LIPID_MAPS_instance:LMFA11000002
database_cross_reference: MetaCyc:CPD-148
database_cross_reference: PDBeChem:OCT
database_cross_reference: PMID:11255151
database_cross_reference: PMID:24354334
database_cross_reference: Reaxys:1696875
database_cross_reference: UM-BBD_compID:c0044
database_cross_reference: Wikipedia:Octane
has_exact_synonym: Octane
has_exact_synonym: octane
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]6-CH3
has_related_synonym: N-OCTANE
has_related_synonym: Oktan
has_related_synonym: n-Octane
has_related_synonym: n-Oktan
id: CHEBI:17590
in_subset: 3 STAR

maltooligosaccharide
type: Class
subclass of: CHEBI_50699
definition: A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose.
imported from: chebi.owl
has_alternative_id: CHEBI:11169
has_alternative_id: CHEBI:18926
has_alternative_id: CHEBI:543
has_alternative_id: CHEBI:64478
has_obo_namespace: chebi_ontology
has_related_synonym: (1->4)-alpha-D-glucooligosaccharides
has_related_synonym: maltooligosaccharides
id: CHEBI:17593
in_subset: 3 STAR

inosine
type: Class
subclass of: purine ribonucleoside
subclass of: Restriction
  on property: has functional parent
  some values from: hypoxanthine
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_46998
definition: A purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond.
imported from: chebi.owl
formula: C10H12N4O5
inchi: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
inchikey: UGQMRVRMYYASKQ-KQYNXXCUSA-N
mass: 268.22610
monoisotopicmass: 268.081
has_alternative_id: CHEBI:14456
has_alternative_id: CHEBI:24841
has_alternative_id: CHEBI:44407
has_alternative_id: CHEBI:5927
database_cross_reference: Beilstein:624889
database_cross_reference: CAS:58-63-9
database_cross_reference: Drug_Central:3301
database_cross_reference: ECMDB:ECMDB00195
database_cross_reference: Gmelin:489332
database_cross_reference: HMDB:HMDB0000195
database_cross_reference: KEGG:C00294
database_cross_reference: KEGG:D00054
database_cross_reference: KNApSAcK:C00019692
database_cross_reference: MetaCyc:INOSINE
database_cross_reference: PDBeChem:NOS
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:624889
database_cross_reference: Wikipedia:Inosine
database_cross_reference: YMDB:YMDB00510
has_exact_synonym: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol
has_exact_synonym: 9-(beta-D-ribofuranosyl)-9H-purin-6-ol
has_exact_synonym: INOSINE
has_exact_synonym: Inosine
has_exact_synonym: inosine
has_obo_namespace: chebi_ontology
has_related_synonym: 9-beta-D-ribofuranosyl-9H-purin-6-ol
has_related_synonym: 9-beta-D-ribofuranosylhypoxanthine
has_related_synonym: Inosin
has_related_synonym: hypoxanthine D-riboside
has_related_synonym: hypoxanthosine
has_related_synonym: i
has_related_synonym: inosina
has_related_synonym: inosine
has_related_synonym: inosinum
id: CHEBI:17596
in_subset: 3 STAR

4-hydroxybenzaldehyde
type: Class
subclass of: hydroxybenzaldehyde
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4.
imported from: chebi.owl
formula: C7H6O2
inchi: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
inchikey: RGHHSNMVTDWUBI-UHFFFAOYSA-N
mass: 122.12134
monoisotopicmass: 122.037
smiles: [H]C(=O)c1ccc(O)cc1
has_alternative_id: CHEBI:12002
has_alternative_id: CHEBI:1857
has_alternative_id: CHEBI:20396
has_alternative_id: CHEBI:43009
database_cross_reference: Beilstein:471352
database_cross_reference: CAS:123-08-0
database_cross_reference: DrugBank:DB03560
database_cross_reference: Gmelin:82654
database_cross_reference: HMDB:HMDB0011718
database_cross_reference: KEGG:C00633
database_cross_reference: KNApSAcK:C00002657
database_cross_reference: MetaCyc:4-HYDROXYBENZALDEHYDE
database_cross_reference: PDBeChem:HBA
database_cross_reference: PMID:21542597
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:471352
database_cross_reference: UM-BBD_compID:c0285
database_cross_reference: Wikipedia:4-Hydroxybenzaldehyde
has_exact_synonym: 4-Hydroxybenzaldehyde
has_exact_synonym: 4-hydroxybenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 4-formylphenol
has_related_synonym: P-HYDROXYBENZALDEHYDE
has_related_synonym: p-Hydroxybenzaldehyde
has_related_synonym: p-formylphenol
id: CHEBI:17597
in_subset: 3 STAR

2-formylbenzoic acid
type: Class
subclass of: benzaldehydes
subclass of: aldehydic acid
definition: An aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester.
imported from: chebi.owl
formula: C8H6O3
inchi: InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
inchikey: DYNFCHNNOHNJFG-UHFFFAOYSA-N
mass: 150.13144
monoisotopicmass: 150.032
smiles: [H]C(=O)c1ccccc1C(O)=O
has_alternative_id: CHEBI:1037
has_alternative_id: CHEBI:11538
has_alternative_id: CHEBI:19497
database_cross_reference: CAS:119-67-5
database_cross_reference: KEGG:C03057
database_cross_reference: PMID:12123834
database_cross_reference: PMID:12604212
database_cross_reference: PMID:24862007
database_cross_reference: PMID:28166217
database_cross_reference: Reaxys:742381
database_cross_reference: UM-BBD_compID:c0448
has_exact_synonym: 2-Formylbenzoic acid
has_exact_synonym: 2-formylbenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Carboxybenzaldehyde
has_related_synonym: Phthalaldehydic acid
has_related_synonym: o-Formylbenzoic acid
has_related_synonym: o-formylbenzoic acid
id: CHEBI:17605
in_subset: 3 STAR

1,5-dihydroriboflavin
type: Class
subclass of: dihydroriboflavins
subclass of: CHEBI_38925
subclass of: Restriction
  on property: is tautomer of
  some values from: CHEBI 8798
imported from: chebi.owl
formula: C17H22N4O6
inchi: InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1
inchikey: SGSVWAYHEWEQET-SCRDCRAPSA-N
mass: 378.37980
monoisotopicmass: 378.154
has_alternative_id: CHEBI:26527
database_cross_reference: Beilstein:1232017
database_cross_reference: KEGG:C01007
has_exact_synonym: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol
has_obo_namespace: chebi_ontology
has_related_synonym: Reduced riboflavin
has_related_synonym: reduced riboflavin
id: CHEBI:17607
in_subset: 3 STAR

D-aldohexose
type: Class
subclass of: hexose
subclass of: CHEBI_33917
definition: Any D-aldose having a chain of six carbon atoms in the molecule.
imported from: chebi.owl
formula: C6H12O6
has_alternative_id: CHEBI:12990
has_alternative_id: CHEBI:21038
has_exact_synonym: D-aldohexose
has_obo_namespace: chebi_ontology
has_related_synonym: D-aldohexoses
id: CHEBI:17608
in_subset: 3 STAR

L-fuculose
type: Class
subclass of: deoxyketohexose
definition: A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1
inchikey: QZNPNKJXABGCRC-LFRDXLMFSA-N
mass: 164.15650
monoisotopicmass: 164.068
smiles: C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO
has_alternative_id: CHEBI:13103
has_alternative_id: CHEBI:21295
has_alternative_id: CHEBI:58208
has_alternative_id: CHEBI:6219
database_cross_reference: KEGG:C01721
database_cross_reference: KNApSAcK:C00019650
has_exact_synonym: 6-deoxy-L-tagatose
has_exact_synonym: L-Fuculose
has_exact_synonym: L-fuculose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-deoxy-L-lyxo-hex-2-ulose
id: CHEBI:17617
in_subset: 3 STAR

ferulic acid
type: Class
subclass of: ferulic acids
subclass of: chemical entity
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: ferulate
definition: A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring.
imported from: chebi.owl
formula: C10H10O4
inchi: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
inchikey: KSEBMYQBYZTDHS-HWKANZROSA-N
mass: 194.18400
monoisotopicmass: 194.058
smiles: COc1cc(\C=C\C(O)=O)ccc1O
has_alternative_id: CHEBI:14260
has_alternative_id: CHEBI:24030
has_alternative_id: CHEBI:42445
has_alternative_id: CHEBI:5046
database_cross_reference: CAS:1135-24-6
database_cross_reference: CAS:537-98-4
database_cross_reference: HMDB:HMDB0000954
database_cross_reference: KEGG:C01494
database_cross_reference: KNApSAcK:C00002743
database_cross_reference: MetaCyc:FERULIC-ACID
database_cross_reference: PDBeChem:FER
database_cross_reference: PMID:11041377
database_cross_reference: PMID:11982438
database_cross_reference: PMID:12529986
database_cross_reference: PMID:15162367
database_cross_reference: PMID:15309442
database_cross_reference: PMID:16011737
database_cross_reference: PMID:16185284
database_cross_reference: PMID:18582080
database_cross_reference: PMID:18651237
database_cross_reference: PMID:18707110
database_cross_reference: PMID:18795822
database_cross_reference: PMID:19594750
database_cross_reference: PMID:8821508
database_cross_reference: Reaxys:1570363
database_cross_reference: Wikipedia:Ferulic_Acid
has_exact_synonym: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
has_exact_synonym: Ferulic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid
has_related_synonym: (E)-4'-hydroxy-3'-methoxycinnamic acid
has_related_synonym: (E)-4-Hydroxy-3-methoxycinnamic acid
has_related_synonym: (E)-Ferulic acid
has_related_synonym: 3-(4-Hydroxy-3-methoxyphenyl)propenoic acid
has_related_synonym: 3-methoxy-4-hydroxy-trans-cinnamic acid
has_related_synonym: 4-Hydroxy-3-methoxycinnamic acid
has_related_synonym: 4-hydroxy-3-methoxycinnamic acid
has_related_synonym: trans-4-Hydroxy-3-methoxycinnamic acid
has_related_synonym: trans-Ferulic acid
id: CHEBI:17620
in_subset: 3 STAR

FMN
type: Class
subclass of: flavin mononucleotide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester.
imported from: chebi.owl
formula: C17H21N4O9P
inchi: InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
inchikey: FVTCRASFADXXNN-SCRDCRAPSA-N
mass: 456.344
monoisotopicmass: 456.105
has_alternative_id: CHEBI:13317
has_alternative_id: CHEBI:21127
has_alternative_id: CHEBI:42587
has_alternative_id: CHEBI:4960
database_cross_reference: Beilstein:68086
database_cross_reference: CAS:146-17-8
database_cross_reference: COMe:MOL000043
database_cross_reference: DrugBank:DB03247
database_cross_reference: Drug_Central:2374
database_cross_reference: Gmelin:477717
database_cross_reference: HMDB:HMDB0001520
database_cross_reference: KEGG:C00061
database_cross_reference: KNApSAcK:C00019686
database_cross_reference: PDBeChem:FMN
database_cross_reference: PMID:13973054
database_cross_reference: PMID:23500531
database_cross_reference: PMID:23570607
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: Patent:US2535385
database_cross_reference: Patent:US2610179
database_cross_reference: Patent:US2740775
database_cross_reference: Patent:US3118876
database_cross_reference: Reaxys:68086
database_cross_reference: Wikipedia:Flavin_mononucleotide
has_exact_synonym: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol
has_exact_synonym: FMN
has_obo_namespace: chebi_ontology
has_related_synonym: FLAVIN MONONUCLEOTIDE
has_related_synonym: Flavin mononucleotide
has_related_synonym: Riboflavin-5-phosphate
has_related_synonym: riboflavin 5'-(dihydrogen phosphate)
has_related_synonym: riboflavin 5'-monophosphate
has_related_synonym: riboflavin 5'-phosphate
has_related_synonym: riboflavin monophosphate
has_related_synonym: riboflavine dihydrogen phosphate
id: CHEBI:17621
in_subset: 3 STAR

cyclomaltodextrin
type: Class
subclass of: maltodextrin
imported from: chebi.owl
formula: C18H30O15(C6H10O5)n
has_alternative_id: CHEBI:14056
has_alternative_id: CHEBI:23488
has_alternative_id: CHEBI:4020
database_cross_reference: KEGG:C00973
database_cross_reference: KEGG:G10546
has_exact_synonym: Cyclomaltodextrin
has_exact_synonym: cyclomaltodextrin
has_obo_namespace: chebi_ontology
id: CHEBI:17623
in_subset: 1 STAR

kanamycin A
type: Class
subclass of: kanamycins
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
imported from: chebi.owl
formula: C18H36N4O11
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
inchikey: SBUJHOSQTJFQJX-NOAMYHISSA-N
mass: 484.49860
monoisotopicmass: 484.238
has_alternative_id: CHEBI:14487
has_alternative_id: CHEBI:24945
has_alternative_id: CHEBI:24947
has_alternative_id: CHEBI:43482
has_alternative_id: CHEBI:6106
database_cross_reference: Beilstein:61647
database_cross_reference: CAS:59-01-8
database_cross_reference: DrugBank:DB01172
database_cross_reference: Drug_Central:1519
database_cross_reference: Gmelin:2044856
database_cross_reference: KEGG:C01822
database_cross_reference: LINCS:LSM-5261
database_cross_reference: PDBeChem:KAN
database_cross_reference: PMID:22907688
database_cross_reference: PMID:24336356
database_cross_reference: PMID:24566637
database_cross_reference: Wikipedia:Kanamycin
has_exact_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
has_exact_synonym: KANAMYCIN A
has_exact_synonym: Kanamycin A
has_obo_namespace: chebi_ontology
has_related_synonym: 4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside
has_related_synonym: 4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside
has_related_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
id: CHEBI:17630
in_subset: 3 STAR

nitrate
type: Class
subclass of: CHEBI_33458
subclass of: CHEBI_62764
subclass of: CHEBI_79389
definition: A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3.
imported from: chebi.owl
formula: NO3
inchi: InChI=1S/NO3/c2-1(3)4/q-1
inchikey: NHNBFGGVMKEFGY-UHFFFAOYSA-N
mass: 62.00490
monoisotopicmass: 61.988
smiles: [O-][N+]([O-])=O
has_alternative_id: CHEBI:14654
has_alternative_id: CHEBI:44487
has_alternative_id: CHEBI:71263
database_cross_reference: Beilstein:3587575
database_cross_reference: CAS:14797-55-8
database_cross_reference: Gmelin:1574
database_cross_reference: MetaCyc:NITRATE
database_cross_reference: PDBeChem:NO3
database_cross_reference: Wikipedia:Nitrate
has_exact_synonym: nitrate
has_exact_synonym: trioxidonitrate(1-)
has_exact_synonym: trioxonitrate(1-)
has_exact_synonym: trioxonitrate(V)
has_obo_namespace: chebi_ontology
has_related_synonym: NITRATE ION
has_related_synonym: NO3
has_related_synonym: NO3(-)
has_related_synonym: [NO3](-)
has_related_synonym: nitrate(1-)
id: CHEBI:17632
in_subset: 3 STAR

D-glucose
type: Class
subclass of: glucose
subclass of: D-aldohexose
definition: A glucose with D-configuration.
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:12965
has_alternative_id: CHEBI:20999
database_cross_reference: CAS:50-99-7
has_exact_synonym: D-gluco-hexose
has_exact_synonym: D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: D(+)-glucose
has_related_synonym: D-(+)-glucose
has_related_synonym: Traubenzucker
has_related_synonym: dextrose
has_related_synonym: grape sugar
id: CHEBI:17634
in_subset: 3 STAR

sphingomyelin d18:1
type: Class
subclass of: CHEBI_64583
definition: Any sphingomyelin having sphingosine as the sphingoid component.
imported from: chebi.owl
formula: C24H48N2O6PR
mass: 491.622
monoisotopicmass: 491.325
smiles: O=P(OCC[N+](C)(C)C)(OC[C@H](NC(*)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)[O-]
has_alternative_id: CHEBI:15101
has_alternative_id: CHEBI:26740
has_alternative_id: CHEBI:9223
database_cross_reference: KEGG:C00550
database_cross_reference: LIPID_MAPS_instance:LMSP03010000
database_cross_reference: PMID:3196084
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-4-sphingenyl-1-O-phosphorylcholines
has_related_synonym: Sphingomyelin
has_related_synonym: ceramide phosphocholine
has_related_synonym: sphingomyelin
has_related_synonym: sphingomyelins
id: CHEBI:17636
in_subset: 3 STAR

6-methylsalicylic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
inchikey: HCJMNOSIAGSZBM-UHFFFAOYSA-N
mass: 152.14730
monoisotopicmass: 152.047
smiles: Cc1cccc(O)c1C(O)=O
has_alternative_id: CHEBI:1165
has_alternative_id: CHEBI:19649
has_alternative_id: CHEBI:20743
has_alternative_id: CHEBI:2218
has_alternative_id: CHEBI:28178
database_cross_reference: Beilstein:2208693
database_cross_reference: CAS:567-61-3
database_cross_reference: CAS:612-20-4
database_cross_reference: KEGG:C02657
database_cross_reference: KNApSAcK:C00000486
database_cross_reference: KNApSAcK:C00002658
database_cross_reference: LIPID_MAPS_instance:LMPK13010002
database_cross_reference: MetaCyc:CPD-637
database_cross_reference: PMID:1225916
database_cross_reference: PMID:16345795
database_cross_reference: PMID:20534347
database_cross_reference: PMID:24699147
database_cross_reference: PMID:5973021
database_cross_reference: Reaxys:2208693
has_exact_synonym: 2-hydroxy-6-methylbenzoic acid
has_exact_synonym: 6-Methylsalicylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,6-Cresotic acid
has_related_synonym: 2-Hydroxy-6-methylbenzoic acid
has_related_synonym: 2-Hydroxymethylbenzoic acid
has_related_synonym: 2-hydroxy-6-methylbenzoic acid
has_related_synonym: 6-Hydroxy-o-toluic acid
has_related_synonym: 6-Methyl-2-hydroxybenzenecarboxylate
has_related_synonym: Methylsalicylic acid
id: CHEBI:17637
in_subset: 3 STAR

3-(indol-3-yl)pyruvate
type: Class
subclass of: CHEBI_35179
subclass of: CHEBI_38468
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3-(indol-3-yl)pyruvic acid
definition: A indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid
imported from: chebi.owl
formula: C11H8NO3
inchi: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1
inchikey: RSTKLPZEZYGQPY-UHFFFAOYSA-M
mass: 202.18616
monoisotopicmass: 202.050
smiles: [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12
has_alternative_id: CHEBI:11113
has_alternative_id: CHEBI:11738
has_alternative_id: CHEBI:14454
has_alternative_id: CHEBI:24816
database_cross_reference: Reaxys:4455545
has_exact_synonym: 3-(1H-indol-3-yl)-2-oxopropanoate
has_obo_namespace: chebi_ontology
has_related_synonym: indole-3-pyruvate
id: CHEBI:17640
in_subset: 3 STAR

tylosin
type: Class
subclass of: aldehyde
subclass of: leucomycin
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63353
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: 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.
imported from: chebi.owl
formula: C46H77NO17
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
inchikey: WBPYTXDJUQJLPQ-VMXQISHHSA-N
mass: 916.10010
monoisotopicmass: 915.519
has_alternative_id: CHEBI:15275
has_alternative_id: CHEBI:27172
has_alternative_id: CHEBI:46150
has_alternative_id: CHEBI:9787
database_cross_reference: CAS:1401-69-0
database_cross_reference: HMDB:HMDB0034108
database_cross_reference: KEGG:C01457
database_cross_reference: KEGG:D02490
database_cross_reference: LIPID_MAPS_instance:LMPK04000004
database_cross_reference: MetaCyc:TYLOSIN
database_cross_reference: PDBeChem:TYK
database_cross_reference: PMID:18836909
database_cross_reference: PMID:23013044
database_cross_reference: PMID:23352520
database_cross_reference: PMID:23397987
database_cross_reference: PMID:23398744
database_cross_reference: PMID:23928021
database_cross_reference: PMID:23985521
database_cross_reference: PMID:24063615
database_cross_reference: PMID:24113548
database_cross_reference: PMID:24201036
database_cross_reference: PMID:24270892
database_cross_reference: PMID:24393633
database_cross_reference: PMID:7867337
database_cross_reference: Patent:US2004082524
database_cross_reference: Reaxys:4651020
database_cross_reference: Wikipedia:Tylosin
has_exact_synonym: Tylosin
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: Tylan
has_related_synonym: Tylocine
has_related_synonym: Tylosin A
has_related_synonym: tilosina
has_related_synonym: tylosin
has_related_synonym: tylosine
has_related_synonym: tylosinum
id: CHEBI:17658
in_subset: 3 STAR

UDP
type: Class
subclass of: uridine 5'-phosphate
subclass of: CHEBI_37039
imported from: chebi.owl
formula: C9H14N2O12P2
inchi: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: XCCTYIAWTASOJW-XVFCMESISA-N
mass: 404.16126
monoisotopicmass: 404.002
has_alternative_id: CHEBI:13445
has_alternative_id: CHEBI:27230
has_alternative_id: CHEBI:46402
has_alternative_id: CHEBI:9802
database_cross_reference: Beilstein:64707
database_cross_reference: CAS:58-98-0
database_cross_reference: DrugBank:DB03435
database_cross_reference: KEGG:C00015
database_cross_reference: KEGG:G10619
database_cross_reference: KNApSAcK:C00007313
database_cross_reference: Wikipedia:Uridine_Diphosphate
has_exact_synonym: UDP
has_exact_synonym: uridine 5'-(trihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: Uridine 5'-diphosphate
has_related_synonym: Uridine diphosphate
id: CHEBI:17659
in_subset: 3 STAR

alpha-D-glucose 6-phosphate
type: Class
subclass of: CHEBI 4170
subclass of: Restriction
  on property: has functional parent
  some values from: alpha-D-glucose
definition: A D-glucopyranose 6-phosphate where alpha-D-glucose is the sugar component.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
inchikey: NBSCHQHZLSJFNQ-DVKNGEFBSA-N
mass: 260.13578
monoisotopicmass: 260.030
has_alternative_id: CHEBI:10245
has_alternative_id: CHEBI:12321
has_alternative_id: CHEBI:22389
has_alternative_id: CHEBI:42748
database_cross_reference: Beilstein:1914852
database_cross_reference: DrugBank:DB02007
database_cross_reference: KEGG:C00668
database_cross_reference: PDBeChem:G6P
has_exact_synonym: alpha-D-Glucose 6-phosphate
has_exact_synonym: alpha-D-glucopyranose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-phosphono-alpha-D-glucopyranose
has_related_synonym: ALPHA-D-GLUCOSE-6-PHOSPHATE
id: CHEBI:17665
in_subset: 3 STAR

ribonucleoside diphosphate
type: Class
subclass of: nucleoside diphosphate
imported from: chebi.owl
formula: C5H11O10P2R
mass: 293.083
monoisotopicmass: 292.983
has_alternative_id: CHEBI:15046
has_alternative_id: CHEBI:26557
has_alternative_id: CHEBI:8845
database_cross_reference: KEGG:C03723
has_exact_synonym: Ribonucleoside diphosphate
has_exact_synonym: ribonucleoside diphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: ribonucleoside diphosphates
id: CHEBI:17668
in_subset: 3 STAR

2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid
type: Class
subclass of: glycosylglucose
subclass of: CHEBI_33886
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4178
imported from: chebi.owl
formula: C12H18O13
inchi: InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1
inchikey: IMNADAQGVSDVMI-CCLDAEICSA-N
mass: 370.26352
monoisotopicmass: 370.075
has_alternative_id: CHEBI:11137
has_alternative_id: CHEBI:18866
has_alternative_id: CHEBI:511
database_cross_reference: KEGG:C04354
database_cross_reference: KEGG:G00301
has_exact_synonym: (beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (1->2)-beta-D-Glucuronosyl-D-glucuronate
has_related_synonym: 1,2-beta-D-Glucuronosyl-D-glucuronate
has_related_synonym: 1,2-beta-D-glucuronosyl-D-glucuronate
id: CHEBI:17676
in_subset: 3 STAR

CTP
type: Class
subclass of: cytidine 5'-phosphate
subclass of: CHEBI_37044
imported from: chebi.owl
formula: C9H16N3O14P3
inchi: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: PCDQPRRSZKQHHS-XVFCMESISA-N
mass: 483.15644
monoisotopicmass: 482.985
has_alternative_id: CHEBI:13286
has_alternative_id: CHEBI:23522
has_alternative_id: CHEBI:3285
has_alternative_id: CHEBI:41675
database_cross_reference: Beilstein:71190
database_cross_reference: CAS:65-47-4
database_cross_reference: DrugBank:DB02431
database_cross_reference: Gmelin:723598
database_cross_reference: KEGG:C00063
database_cross_reference: KNApSAcK:C00019639
database_cross_reference: PDBeChem:CTP
has_exact_synonym: CTP
has_exact_synonym: cytidine 5'-(tetrahydrogen triphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-CTP
has_related_synonym: CYTIDINE-5'-TRIPHOSPHATE
has_related_synonym: Cytidine 5'-triphosphate
has_related_synonym: Cytidine triphosphate
has_related_synonym: H4ctp
id: CHEBI:17677
in_subset: 3 STAR

3-hydroxyquinine
type: Class
subclass of: CHEBI_51323
subclass of: Restriction
  on property: has functional parent
  some values from: quinine(1+)
subclass of: Restriction
  on property: has functional parent
  some values from: quinine
imported from: chebi.owl
formula: C20H24N2O3
inchi: InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1
inchikey: BSRUJCFCZKMFMB-YGHPHNMRSA-N
mass: 340.41624
monoisotopicmass: 340.179
has_alternative_id: CHEBI:11838
has_alternative_id: CHEBI:1555
database_cross_reference: Beilstein:94386
database_cross_reference: CAS:78549-61-8
database_cross_reference: KEGG:C07344
has_exact_synonym: (8alpha,9R)-6'-methoxycinchonan-3,9-diol
has_exact_synonym: 3-Hydroxyquinine
has_obo_namespace: chebi_ontology
id: CHEBI:17685
in_subset: 3 STAR

sphingosine-1-phosphocholine
type: Class
subclass of: CHEBI_35284
subclass of: CHEBI_35786
subclass of: CHEBI_36700
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_52897
definition: A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group.
imported from: chebi.owl
formula: C23H49N2O5P
inchi: InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1
inchikey: JLVSPVFPBBFMBE-HXSWCURESA-N
mass: 464.61930
monoisotopicmass: 464.338
has_alternative_id: CHEBI:15103
has_alternative_id: CHEBI:26744
has_alternative_id: CHEBI:9226
database_cross_reference: Beilstein:7342520
database_cross_reference: LIPID_MAPS_instance:LMSP01060001
database_cross_reference: PMID:14741383
has_exact_synonym: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: sphing-4-enine-1-phosphocholine
has_related_synonym: sphingosylphosphocholine betaine
has_related_synonym: sphingosylphosphorylcholine
id: CHEBI:17689
in_subset: 3 STAR

chloramphenicol
type: Class
subclass of: diol
subclass of: CHEBI_35716
subclass of: CHEBI_36683
subclass of: CHEBI_37622
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions.
imported from: chebi.owl
formula: C11H12Cl2N2O5
inchikey: WIIZWVCIJKGZOK-RKDXNWHRSA-N
mass: 323.130
monoisotopicmass: 322.012
has_alternative_id: CHEBI:13965
has_alternative_id: CHEBI:23106
has_alternative_id: CHEBI:23108
has_alternative_id: CHEBI:3603
has_alternative_id: CHEBI:47327
database_cross_reference: Beilstein:2225532
database_cross_reference: CAS:56-75-7
database_cross_reference: DrugBank:DB00446
database_cross_reference: Drug_Central:589
database_cross_reference: KEGG:C00918
database_cross_reference: KEGG:D00104
database_cross_reference: LINCS:LSM-5256
database_cross_reference: PDBeChem:CLM
database_cross_reference: PMID:11468347
database_cross_reference: PMID:12217690
database_cross_reference: PMID:16659995
database_cross_reference: PMID:16897441
database_cross_reference: PMID:17217404
database_cross_reference: PMID:17692887
database_cross_reference: PMID:18559535
database_cross_reference: PMID:18657290
database_cross_reference: PMID:18794387
database_cross_reference: PMID:23142491
database_cross_reference: PMID:23317719
database_cross_reference: PMID:23395526
database_cross_reference: PMID:23494278
database_cross_reference: PMID:23512826
database_cross_reference: PMID:657786
database_cross_reference: PMID:6653106
database_cross_reference: Patent:GB795131
database_cross_reference: Patent:GB796901
database_cross_reference: Patent:US2483871
database_cross_reference: Patent:US2483884
database_cross_reference: Patent:US2483892
database_cross_reference: Patent:US2839577
database_cross_reference: Wikipedia:Chloramphenicol
has_exact_synonym: 2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
has_exact_synonym: CHLORAMPHENICOL
has_exact_synonym: Chloramphenicol
has_exact_synonym: chloramphenicol
has_obo_namespace: chebi_ontology
has_related_synonym: Chloramex
has_related_synonym: Chlorocid
has_related_synonym: Chlorocol
has_related_synonym: Chloromycetin
has_related_synonym: D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide
has_related_synonym: D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol
has_related_synonym: Fenicol
has_related_synonym: Globenicol
has_related_synonym: Halomycetin
has_related_synonym: Oleomycetin
has_related_synonym: Sificetina
has_related_synonym: chloramphenicol
has_related_synonym: chloramphenicolum
has_related_synonym: chlornitromycin
has_related_synonym: cloramfenicol
has_related_synonym: laevomycetinum
has_related_synonym: levomicetina
has_related_synonym: levomycetin
id: CHEBI:17698
in_subset: 3 STAR

benzenediol
type: Class
subclass of: CHEBI_33570
imported from: chebi.owl
formula: C6H6O2
has_alternative_id: CHEBI:13878
has_alternative_id: CHEBI:3027
database_cross_reference: CAS:12385-08-9
database_cross_reference: KEGG:C01785
has_exact_synonym: Benzenediol
has_exact_synonym: benzenediol
has_obo_namespace: chebi_ontology
has_related_synonym: dihydroxybenzene
id: CHEBI:17701
in_subset: 3 STAR

5'-adenylyl sulfate
type: Class
subclass of: acyl monophosphate
subclass of: CHEBI_37096
subclass of: CHEBI_37875
definition: An adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups.
imported from: chebi.owl
formula: C10H14N5O10PS
inchikey: IRLPACMLTUPBCL-KQYNXXCUSA-N
mass: 427.28562
monoisotopicmass: 427.020
has_alternative_id: CHEBI:12059
has_alternative_id: CHEBI:13741
has_alternative_id: CHEBI:13743
has_alternative_id: CHEBI:22247
has_alternative_id: CHEBI:2486
has_alternative_id: CHEBI:40562
database_cross_reference: CAS:485-84-7
database_cross_reference: DrugBank:DB03708
database_cross_reference: KEGG:C00224
database_cross_reference: KNApSAcK:C00007445
database_cross_reference: PDBeChem:ADX
has_exact_synonym: 5'-Adenylyl sulfate
has_exact_synonym: 5'-adenylyl hydrogen sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: ADENOSINE-5'-PHOSPHOSULFATE
has_related_synonym: APS
has_related_synonym: Adenosine 5'-phosphosulfate
has_related_synonym: Adenylylsulfate
has_related_synonym: adenosine phosphosulfate
id: CHEBI:17709
in_subset: 3 STAR

nocardicin A
type: Class
subclass of: D-alpha-amino acid
subclass of: nocardicin
subclass of: CHEBI_35692
subclass of: CHEBI_84133
imported from: chebi.owl
formula: C23H24N4O9
inchi: InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1
inchikey: CTNZOGJNVIFEBA-UPSUJEDGSA-N
mass: 500.45810
monoisotopicmass: 500.154
has_alternative_id: CHEBI:14662
has_alternative_id: CHEBI:25570
has_alternative_id: CHEBI:7604
database_cross_reference: CAS:39391-39-4
database_cross_reference: KEGG:C01941
database_cross_reference: KNApSAcK:C00018088
has_exact_synonym: Nocardicin A
has_exact_synonym: O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine
has_obo_namespace: chebi_ontology
id: CHEBI:17711
in_subset: 3 STAR

9H-xanthine
type: Class
subclass of: xanthine
subclass of: Restriction
  on property: is tautomer of
  some values from: CHEBI_48517
definition: An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.
imported from: chebi.owl
formula: C5H4N4O2
inchi: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
inchikey: LRFVTYWOQMYALW-UHFFFAOYSA-N
mass: 152.11102
monoisotopicmass: 152.033
smiles: O=c1[nH]c2[nH]cnc2c(=O)[nH]1
has_alternative_id: CHEBI:10059
has_alternative_id: CHEBI:27317
has_alternative_id: CHEBI:46377
database_cross_reference: Beilstein:609330
database_cross_reference: CAS:69-89-6
database_cross_reference: Gmelin:913730
database_cross_reference: HMDB:HMDB0000292
database_cross_reference: KEGG:C00385
database_cross_reference: PDBeChem:XAN
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:609330
has_exact_synonym: 3,9-dihydro-1H-purine-2,6-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 2,6-dihydroxypurine
has_related_synonym: 2,6-dioxo-1,2,3,6-tetrahydropurine
has_related_synonym: 9H-purine-2,6-(1H,3H)-dione
has_related_synonym: XANTHINE
has_related_synonym: Xan
has_related_synonym: Xanthine
has_related_synonym: purine-2(3H),6(1H)-dione
has_related_synonym: xanthine
id: CHEBI:17712
in_subset: 3 STAR

lactose
type: Class
subclass of: glycosylglucose
subclass of: CHEBI_78616
definition: A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
inchikey: GUBGYTABKSRVRQ-QKKXKWKRSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:10296
has_alternative_id: CHEBI:10380
has_alternative_id: CHEBI:14497
has_alternative_id: CHEBI:22460
has_alternative_id: CHEBI:22760
has_alternative_id: CHEBI:25005
has_alternative_id: CHEBI:27755
has_alternative_id: CHEBI:613009
database_cross_reference: Beilstein:1292745
database_cross_reference: CAS:63-42-3
database_cross_reference: Gmelin:882872
database_cross_reference: KEGG:C00243
database_cross_reference: KEGG:D00046
database_cross_reference: KEGG:G10504
database_cross_reference: KNApSAcK:C00001136
database_cross_reference: PMID:1292745
database_cross_reference: PMID:17329833
database_cross_reference: PMID:18300214
database_cross_reference: PMID:19053747
database_cross_reference: PMID:19846069
database_cross_reference: PMID:19913595
database_cross_reference: PMID:20094999
database_cross_reference: PMID:20503067
database_cross_reference: PMID:20699559
database_cross_reference: PMID:20873837
database_cross_reference: PMID:20961532
database_cross_reference: PMID:21403918
database_cross_reference: PMID:2432147
database_cross_reference: PMID:2456994
database_cross_reference: PMID:28690131
database_cross_reference: PMID:28807538
database_cross_reference: PMID:6194884
database_cross_reference: PMID:7574700
database_cross_reference: Reaxys:1292745
has_exact_synonym: beta-D-galactopyranosyl-(1->4)-D-glucopyranose
has_exact_synonym: lactose
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-lactose
has_related_synonym: (Gal)1 (Glc)1
has_related_synonym: 1-beta-D-Galactopyranosyl-4-D-glucopyranose
has_related_synonym: 4-(beta-D-galactosido)-D-glucose
has_related_synonym: 4-O-beta-D-galactopyranosyl-D-glucose
has_related_synonym: D-lactose
has_related_synonym: Galbeta1-4Glc
has_related_synonym: Lac
has_related_synonym: Laktobiose
has_related_synonym: Laktose
has_related_synonym: Milchzucker
has_related_synonym: Milk sugar
has_related_synonym: beta-D-Gal-(1->4)-D-Glc
has_related_synonym: beta-D-Galp-(1->4)-D-Glcp
has_related_synonym: beta-Gal1,4-Glc
has_related_synonym: lactobiose
has_related_synonym: milk sugar
id: CHEBI:17716
in_subset: 3 STAR

N,N-dimethylglycine
type: Class
subclass of: N-methyl-amino acid
subclass of: CHEBI_66933
definition: An N-methylglycine that is glycine carrying two N-methyl substituents.
imported from: chebi.owl
formula: C4H9NO2
inchi: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
inchikey: FFDGPVCHZBVARC-UHFFFAOYSA-N
mass: 103.11980
monoisotopicmass: 103.063
smiles: CN(C)CC(O)=O
has_alternative_id: CHEBI:12426
has_alternative_id: CHEBI:14173
has_alternative_id: CHEBI:21455
has_alternative_id: CHEBI:41993
has_alternative_id: CHEBI:7077
database_cross_reference: CAS:1118-68-9
database_cross_reference: DrugBank:DB02083
database_cross_reference: Gmelin:82215
database_cross_reference: HMDB:HMDB0000092
database_cross_reference: KEGG:C01026
database_cross_reference: MetaCyc:DIMETHYL-GLYCINE
database_cross_reference: PDBeChem:DMG
database_cross_reference: PMID:17190852
database_cross_reference: PMID:21228267
database_cross_reference: PMID:22418088
database_cross_reference: PMID:22510294
database_cross_reference: Reaxys:1700261
has_exact_synonym: N,N-DIMETHYLGLYCINE
has_exact_synonym: N,N-Dimethylglycine
has_exact_synonym: N,N-dimethylglycine
has_obo_namespace: chebi_ontology
has_related_synonym: (dimethylamino)acetic acid
has_related_synonym: 2-(Dimethylamino)acetic acid
has_related_synonym: Dimethylglycine
has_related_synonym: N,N-Dimethylaminoacetic acid
has_related_synonym: N-Methylsarcosine
id: CHEBI:17724
in_subset: 3 STAR

S-(4-bromophenyl)-L-cysteine
type: Class
subclass of: bromoamino acid
subclass of: L-cysteine thioether
imported from: chebi.owl
formula: C9H10BrNO2S
inchi: InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
inchikey: JULKRQGCYVMHSB-QMMMGPOBSA-N
mass: 276.15124
monoisotopicmass: 274.962
smiles: N[C@@H](CSc1ccc(Br)cc1)C(O)=O
has_alternative_id: CHEBI:12734
has_alternative_id: CHEBI:22015
has_alternative_id: CHEBI:8933
database_cross_reference: Beilstein:3204780
database_cross_reference: KEGG:C03900
has_exact_synonym: (2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid
has_exact_synonym: S-(4-Bromophenyl)-L-cysteine
has_exact_synonym: S-(4-bromophenyl)-L-cysteine
has_obo_namespace: chebi_ontology
id: CHEBI:17736
in_subset: 3 STAR

coniferol
type: Class
subclass of: guaiacols
subclass of: phenylpropanoid
definition: A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring.
imported from: chebi.owl
formula: C10H12O3
inchi: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+
inchikey: JMFRWRFFLBVWSI-NSCUHMNNSA-N
mass: 180.20048
monoisotopicmass: 180.079
smiles: COc1cc(\C=C\CO)ccc1O
has_alternative_id: CHEBI:14016
has_alternative_id: CHEBI:14017
has_alternative_id: CHEBI:23371
has_alternative_id: CHEBI:3858
has_alternative_id: CHEBI:4730
database_cross_reference: Beilstein:2048963
database_cross_reference: CAS:458-35-5
database_cross_reference: KEGG:C00590
database_cross_reference: KNApSAcK:C00000614
database_cross_reference: PMID:11430982
database_cross_reference: PMID:11684179
database_cross_reference: PMID:20336005
database_cross_reference: PMID:22920542
database_cross_reference: PMID:23131896
database_cross_reference: PMID:23159486
database_cross_reference: PMID:23188459
database_cross_reference: PMID:23448127
database_cross_reference: PMID:23624856
database_cross_reference: PMID:23633600
database_cross_reference: PMID:23876147
database_cross_reference: PMID:6660881
database_cross_reference: Reaxys:2048963
database_cross_reference: Wikipedia:Coniferyl_alcohol
has_exact_synonym: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
has_exact_synonym: Coniferol
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-coniferol
has_related_synonym: 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
has_related_synonym: 4-(3-hydroxy-1-propenyl)-2-methoxyphenol
has_related_synonym: 4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol
has_related_synonym: Coniferyl alcohol
id: CHEBI:17745
in_subset: 3 STAR

thymidine
type: Class
subclass of: pyrimidine 2'-deoxyribonucleoside
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: thymine
definition: A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase.
imported from: chebi.owl
formula: C10H14N2O5
inchi: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
inchikey: IQFYYKKMVGJFEH-XLPZGREQSA-N
mass: 242.22860
monoisotopicmass: 242.090
has_alternative_id: CHEBI:15244
has_alternative_id: CHEBI:19273
has_alternative_id: CHEBI:45782
has_alternative_id: CHEBI:45834
has_alternative_id: CHEBI:45917
has_alternative_id: CHEBI:9579
database_cross_reference: Beilstein:89285
database_cross_reference: CAS:50-89-5
database_cross_reference: DrugBank:DB04485
database_cross_reference: Gmelin:282610
database_cross_reference: HMDB:HMDB0000273
database_cross_reference: KEGG:C00214
database_cross_reference: KNApSAcK:C00019698
database_cross_reference: MetaCyc:THYMIDINE
database_cross_reference: PDBeChem:THM
database_cross_reference: PMID:22770225
database_cross_reference: PMID:2559771
database_cross_reference: Reaxys:89285
database_cross_reference: Wikipedia:Thymidine
has_exact_synonym: THYMIDINE
has_exact_synonym: Thymidine
has_exact_synonym: thymidine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
has_related_synonym: 2'-deoxy-5-methyluridine
has_related_synonym: 2'-deoxythymidine
has_related_synonym: 2'-thymidine
has_related_synonym: 5-methyl-2'-deoxyuridine
has_related_synonym: Deoxythymidine
has_related_synonym: T
has_related_synonym: dThd
has_related_synonym: thymine 2'-deoxyriboside
id: CHEBI:17748
in_subset: 3 STAR

glycine betaine
type: Class
subclass of: amino-acid betaine
subclass of: glycine derivative
definition: The amino acid betaine derived from glycine.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
inchikey: KWIUHFFTVRNATP-UHFFFAOYSA-N
mass: 117.14638
monoisotopicmass: 117.079
smiles: C[N+](C)(C)CC([O-])=O
has_alternative_id: CHEBI:13895
has_alternative_id: CHEBI:15264
has_alternative_id: CHEBI:22858
has_alternative_id: CHEBI:24370
has_alternative_id: CHEBI:27128
has_alternative_id: CHEBI:3073
database_cross_reference: Beilstein:3537113
database_cross_reference: CAS:107-43-7
database_cross_reference: Drug_Central:347
database_cross_reference: Gmelin:26434
database_cross_reference: HMDB:HMDB0000043
database_cross_reference: KEGG:C00719
database_cross_reference: KEGG:D07523
database_cross_reference: KNApSAcK:C00007291
database_cross_reference: MetaCyc:BETAINE
database_cross_reference: PDBeChem:BET
database_cross_reference: PMID:16197300
database_cross_reference: PMID:18326594
database_cross_reference: PMID:20346934
database_cross_reference: PMID:20446114
database_cross_reference: PMID:20642826
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:3537113
database_cross_reference: Wikipedia:Trimethylglycine
database_cross_reference: YMDB:YMDB01516
has_exact_synonym: (trimethylammonio)acetate
has_exact_synonym: Glycine betaine
has_obo_namespace: chebi_ontology
has_related_synonym: (trimethylammoniumyl)acetate
has_related_synonym: 1-carboxy-N,N,N-trimethylmethanaminium inner salt
has_related_synonym: 2-N,N,N-trimethylammonio acetate
has_related_synonym: Bet
has_related_synonym: Betaine
has_related_synonym: N,N,N-Trimethylglycine
has_related_synonym: N,N,N-trimethylammonioacetate
has_related_synonym: Trimethylaminoacetate
has_related_synonym: Trimethylammonioacetate
has_related_synonym: abromine
has_related_synonym: acidol
has_related_synonym: betaine
has_related_synonym: trimethylglycine
has_related_synonym: trimethylglycocoll
id: CHEBI:17750
in_subset: 3 STAR

dihydrostreptomycin 3'alpha,6-bisphosphate
type: Class
subclass of: streptomycin phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38291
imported from: chebi.owl
formula: C21H43N7O18P2
inchikey: ZDDYYKRGKUKSLN-TWBNDLJKSA-N
mass: 743.55002
monoisotopicmass: 743.214
has_alternative_id: CHEBI:14162
has_alternative_id: CHEBI:23769
has_alternative_id: CHEBI:4587
database_cross_reference: KEGG:C01280
has_exact_synonym: (1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside
has_exact_synonym: Dihydrostreptomycin 3'alpha,6-bisphosphate
has_obo_namespace: chebi_ontology
id: CHEBI:17751
in_subset: 3 STAR

glycerol
type: Class
subclass of: alditol
subclass of: triol
definition: A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups.
imported from: chebi.owl
formula: C3H8O3
inchi: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
inchikey: PEDCQBHIVMGVHV-UHFFFAOYSA-N
mass: 92.09382
monoisotopicmass: 92.047
smiles: OCC(O)CO
has_alternative_id: CHEBI:131422
has_alternative_id: CHEBI:14334
has_alternative_id: CHEBI:24351
has_alternative_id: CHEBI:42998
has_alternative_id: CHEBI:5448
database_cross_reference: Beilstein:635685
database_cross_reference: CAS:56-81-5
database_cross_reference: DrugBank:DB04077
database_cross_reference: Drug_Central:1316
database_cross_reference: ECMDB:ECMDB00131
database_cross_reference: Gmelin:26279
database_cross_reference: HMDB:HMDB0000131
database_cross_reference: KEGG:C00116
database_cross_reference: KEGG:D00028
database_cross_reference: KNApSAcK:C00001163
database_cross_reference: LINCS:LSM-37180
database_cross_reference: MetaCyc:GLYCEROL
database_cross_reference: PDB:2AJS
database_cross_reference: PDB:2D03
database_cross_reference: PDBeChem:GOL
database_cross_reference: PMID:11958517
database_cross_reference: PMID:12672239
database_cross_reference: PMID:12689633
database_cross_reference: PMID:14559393
database_cross_reference: PMID:14563847
database_cross_reference: PMID:15342117
database_cross_reference: PMID:15786693
database_cross_reference: PMID:16244855
database_cross_reference: PMID:16258193
database_cross_reference: PMID:16319039
database_cross_reference: PMID:16349488
database_cross_reference: PMID:16651733
database_cross_reference: PMID:16664750
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17979222
database_cross_reference: PMID:19184438
database_cross_reference: PMID:19231894
database_cross_reference: PMID:19460032
database_cross_reference: PMID:19548674
database_cross_reference: PMID:19795216
database_cross_reference: PMID:19956799
database_cross_reference: PMID:22705534
database_cross_reference: PMID:23562176
database_cross_reference: PMID:23747440
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: PMID:7031247
database_cross_reference: PMID:7392035
database_cross_reference: Reaxys:635685
database_cross_reference: UM-BBD_compID:c0066
database_cross_reference: Wikipedia:Glycerol
database_cross_reference: YMDB:YMDB00283
has_exact_synonym: GLYCEROL
has_exact_synonym: Glycerol
has_exact_synonym: glycerol
has_exact_synonym: propane-1,2,3-triol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3-Propanetriol
has_related_synonym: 1,2,3-Trihydroxypropane
has_related_synonym: Glycerin
has_related_synonym: Glyceritol
has_related_synonym: Glyzerin
has_related_synonym: Gro
has_related_synonym: Oelsuess
has_related_synonym: Propanetriol
has_related_synonym: Trihydroxypropane
has_related_synonym: glycerine

ceramide
type: Class
subclass of: sphingolipid
subclass of: CHEBI_37622
definition: Ceramides (N-acyl-sphingoid bases) are a major subclass of sphingoid base derivatives with an amide-linked fatty acid. The fatty acids are typically saturated or monounsaturated with chain lengths from 14 to 26 carbon atoms; the presence of a hydroxyl group on carbon 2 is fairly common. Ceramides are generally precursors of more complex sphingolipids. In the illustrated generalised structure, R(1) = OH, OX (where X = acyl, glycosyl, phosphate, phosphonate, etc.), or H.
imported from: chebi.owl
formula: C4H6NO2R3
mass: 100.09590
monoisotopicmass: 100.040
smiles: O[C@H]([*])[C@H](C[*])NC([*])=O
has_alternative_id: CHEBI:12487
has_alternative_id: CHEBI:13954
has_alternative_id: CHEBI:23074
has_alternative_id: CHEBI:7242
database_cross_reference: KEGG:C00195
database_cross_reference: LIPID_MAPS_class:LMSP02
database_cross_reference: PMID:7542630
database_cross_reference: Wikipedia:Ceramide
has_exact_synonym: Ceramide
has_obo_namespace: chebi_ontology
has_related_synonym: Cer
has_related_synonym: N-acylated sphingoid
has_related_synonym: a ceramide
has_related_synonym: ceramides
id: CHEBI:17761
in_subset: 3 STAR

trans-urocanate
type: Class
subclass of: urocanate
definition: A urocanate obtained by deprotonation of the carboxy group of trans-urocanic acid; major species at pH 7.3.
imported from: chebi.owl
formula: C6H5N2O2
inchi: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+
inchikey: LOIYMIARKYCTBW-OWOJBTEDSA-M
mass: 137.11618
monoisotopicmass: 137.035
smiles: [O-]C(=O)\C=C\c1c[nH]cn1
has_alternative_id: CHEBI:15298
database_cross_reference: Beilstein:5735282
database_cross_reference: Reaxys:5735282
has_exact_synonym: (2E)-3-(1H-imidazol-4-yl)prop-2-enoate
has_exact_synonym: trans-urocanate
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-3-(imidazol-4-yl)propenoate
id: CHEBI:17771
in_subset: 3 STAR

pimelate(1-)
type: Class
subclass of: pimelate
subclass of: CHEBI_35695
subclass of: Restriction
  on property: is conjugate base of
  some values from: pimelic acid
definition: A dicarboxylic acid monoanion that is the conjugate base of pimelic acid.
imported from: chebi.owl
formula: C7H11O4
inchi: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1
inchikey: WLJVNTCWHIRURA-UHFFFAOYSA-M
mass: 159.15984
monoisotopicmass: 159.066
smiles: OC(=O)CCCCCC([O-])=O
has_alternative_id: CHEBI:12209
has_alternative_id: CHEBI:20708
has_alternative_id: CHEBI:2175
database_cross_reference: Gmelin:1449709
has_exact_synonym: 6-carboxyhexanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Pimelate
has_related_synonym: heptanedioate
has_related_synonym: hydrogen pimelate
id: CHEBI:17774
in_subset: 3 STAR

2-amino-2-deoxy-D-gluconic acid
type: Class
subclass of: CHEBI_33772
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_33805
definition: Hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2.
imported from: chebi.owl
formula: C6H13NO6
inchi: InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1
inchikey: UFYKDFXCZBTLOO-TXICZTDVSA-N
mass: 195.17050
monoisotopicmass: 195.074
has_alternative_id: CHEBI:20991
has_alternative_id: CHEBI:20996
has_alternative_id: CHEBI:990
database_cross_reference: CAS:3646-68-2
database_cross_reference: KEGG:C03752
database_cross_reference: MetaCyc:GLUCOSAMINATE
database_cross_reference: PMID:10380620
database_cross_reference: PMID:22735334
database_cross_reference: PMID:23836865
database_cross_reference: PMID:7068563
database_cross_reference: Reaxys:1726033
has_exact_synonym: 2-amino-2-deoxy-D-gluconic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,4S,5R)-3,4,5,6-tetrahydroxy-D-norleucine
has_related_synonym: 2-Amino-2-deoxy-D-gluconate
has_related_synonym: D-Glucosaminate
has_related_synonym: D-Glucosaminic acid
has_related_synonym: D-glucosaminate
has_related_synonym: Glucosaminate
id: CHEBI:17784
in_subset: 3 STAR

methanol
type: Class
subclass of: primary alcohol
subclass of: CHEBI_50584
subclass of: CHEBI_64708
definition: The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group.
imported from: chebi.owl
formula: CH4O
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchikey: OKKJLVBELUTLKV-UHFFFAOYSA-N
mass: 32.04186
monoisotopicmass: 32.026
smiles: CO
has_alternative_id: CHEBI:14588
has_alternative_id: CHEBI:25227
has_alternative_id: CHEBI:44080
has_alternative_id: CHEBI:44553
has_alternative_id: CHEBI:6816
database_cross_reference: Beilstein:1098229
database_cross_reference: CAS:67-56-1
database_cross_reference: Gmelin:449
database_cross_reference: HMDB:HMDB0001875
database_cross_reference: KEGG:C00132
database_cross_reference: KEGG:D02309
database_cross_reference: MetaCyc:METOH
database_cross_reference: PDBeChem:MOH
database_cross_reference: PMID:11141607
database_cross_reference: PMID:11430978
database_cross_reference: PMID:11489599
database_cross_reference: PMID:11680737
database_cross_reference: PMID:11684179
database_cross_reference: PMID:14012711
database_cross_reference: PMID:14678513
database_cross_reference: PMID:14760634
database_cross_reference: PMID:15172721
database_cross_reference: PMID:15906011
database_cross_reference: PMID:16705261
database_cross_reference: PMID:17451998
database_cross_reference: PMID:17733096
database_cross_reference: PMID:19064074
database_cross_reference: PMID:19850112
database_cross_reference: PMID:20314698
database_cross_reference: Reaxys:1098229
database_cross_reference: UM-BBD_compID:c0132
database_cross_reference: Wikipedia:Methanol
has_exact_synonym: METHANOL
has_exact_synonym: Methanol
has_exact_synonym: methanol
has_obo_namespace: chebi_ontology
has_related_synonym: CH3OH
has_related_synonym: MeOH
has_related_synonym: Methyl alcohol
has_related_synonym: Methylalkohol
has_related_synonym: carbinol
has_related_synonym: spirit of wood
has_related_synonym: wood alcohol
has_related_synonym: wood naphtha
has_related_synonym: wood spirit
id: CHEBI:17790
in_subset: 3 STAR

dihydroxyfumarate(2-)
type: Class
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: fumarate(2-)
definition: A C4-dicarboxylate resuting from deprotonation of both carboxy groups of dihydroxyfumaric acid.
imported from: chebi.owl
formula: C4H2O6
inchi: InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+
inchikey: BZCOSCNPHJNQBP-OWOJBTEDSA-L
mass: 146.05508
monoisotopicmass: 145.985
smiles: O\C(C([O-])=O)=C(\O)C([O-])=O
has_alternative_id: CHEBI:14164
has_alternative_id: CHEBI:23780
database_cross_reference: KEGG:C00975
has_exact_synonym: (2E)-2,3-dihydroxybut-2-enedioate
has_obo_namespace: chebi_ontology
has_related_synonym: dihydroxyfumarate
id: CHEBI:17795
in_subset: 3 STAR

D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate
type: Class
subclass of: imidazoles
subclass of: sn-glycerol 3-phosphates
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
imported from: chebi.owl
formula: C6H11N2O6P
inchi: InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
inchikey: HFYBTHCYPKEDQQ-RITPCOANSA-N
mass: 238.13518
monoisotopicmass: 238.035
smiles: O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1
has_alternative_id: CHEBI:12888
has_alternative_id: CHEBI:20923
has_alternative_id: CHEBI:4270
database_cross_reference: KEGG:C04666
database_cross_reference: KNApSAcK:C00007478
has_exact_synonym: (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate
has_exact_synonym: D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: D-erythro-Imidazole-glycerol 3-phosphate
has_related_synonym: D-erythro-Imidazole-glycerol phosphate
id: CHEBI:17805
in_subset: 3 STAR

1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_68489
subclass of: CHEBI_76170
subclass of: CHEBI_78188
definition: A glycero-3-phosphocholine compound having an alk-1-enyl substituent at the 1-position and an acyl substituent at the 2-position.
imported from: chebi.owl
formula: C11H20NO7PR2
mass: 309.25280
mass: 309.253
monoisotopicmass: 309.098
smiles: P(OC[C@@H](CO/C=C/*)OC(=O)*)(=O)(OCC[N+](C)(C)C)[O-]
has_alternative_id: CHEBI:11233
has_alternative_id: CHEBI:14843
has_alternative_id: CHEBI:18999
has_alternative_id: CHEBI:19001
has_alternative_id: CHEBI:52586
has_alternative_id: CHEBI:58281
has_alternative_id: CHEBI:8257
database_cross_reference: KEGG:C00958
has_exact_synonym: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines
has_related_synonym: 1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Alkenyl-2-acylglycerophosphocholine
has_related_synonym: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholines
has_related_synonym: 2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphocholine
has_related_synonym: Choline plasmalogen
has_related_synonym: Plasmenylcholine
id: CHEBI:17810
in_subset: 3 STAR

salicin
type: Class
subclass of: benzyl alcohols
subclass of: aryl beta-D-glucoside
subclass of: CHEBI_33857
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: An aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue.
imported from: chebi.owl
formula: C13H18O7
inchi: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
inchikey: NGFMICBWJRZIBI-UJPOAAIJSA-N
mass: 286.27780
monoisotopicmass: 286.105
has_alternative_id: CHEBI:15058
has_alternative_id: CHEBI:26591
has_alternative_id: CHEBI:9002
database_cross_reference: CAS:138-52-3
database_cross_reference: KEGG:C01451
database_cross_reference: KNApSAcK:C00002672
database_cross_reference: LINCS:LSM-3442
database_cross_reference: PMID:12221594
database_cross_reference: PMID:20883292
database_cross_reference: PMID:21226125
database_cross_reference: PMID:21449910
database_cross_reference: Reaxys:89593
database_cross_reference: Wikipedia:Salicin
has_exact_synonym: 2-(hydroxymethyl)phenyl beta-D-glucopyranoside
has_exact_synonym: Salicin
has_exact_synonym: salicin
has_obo_namespace: chebi_ontology
has_related_synonym: 2(hydroxymethyl)phenyl-beta-D-glucopyranoside
has_related_synonym: 2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside
has_related_synonym: 2-(hydroxymethyl)phenyl-beta-D-glucopyranoside
has_related_synonym: D-(-)-salicin
has_related_synonym: Salicoside
has_related_synonym: o-(hydroxymethyl)phenyl beta-D-glucopyranoside
has_related_synonym: salicyl alcohol glucoside
has_related_synonym: saligenin beta-D-glucopyranoside
id: CHEBI:17814
in_subset: 3 STAR

thymine
type: Class
subclass of: pyrimidine nucleobase
subclass of: CHEBI_38337
definition: A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.
imported from: chebi.owl
formula: C5H6N2O2
inchi: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
inchikey: RWQNBRDOKXIBIV-UHFFFAOYSA-N
mass: 126.11342
monoisotopicmass: 126.043
smiles: Cc1c[nH]c(=O)[nH]c1=O
has_alternative_id: CHEBI:15247
has_alternative_id: CHEBI:27004
has_alternative_id: CHEBI:46017
has_alternative_id: CHEBI:9580
database_cross_reference: Beilstein:607626
database_cross_reference: CAS:65-71-4
database_cross_reference: DrugBank:DB03462
database_cross_reference: Gmelin:278790
database_cross_reference: KEGG:C00178
database_cross_reference: KNApSAcK:C00001511
database_cross_reference: PDBeChem:TDR
database_cross_reference: PMID:23237383
database_cross_reference: Wikipedia:Thymine
has_exact_synonym: THYMINE
has_exact_synonym: Thymine
has_exact_synonym: thymine
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4-dihydroxy-5-methylpyrimidine
has_related_synonym: 5-Methyluracil
has_related_synonym: 5-methyl-2,4(1H,3H)-pyrimidinedione
has_related_synonym: 5-methylpyrimidine-2,4(1H,3H)-dione
has_related_synonym: 5-methyluracil
has_related_synonym: T
has_related_synonym: Thy
has_related_synonym: Thymin
id: CHEBI:17821
in_subset: 3 STAR

serine
type: Class
subclass of: CHEBI_33704
definition: An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group.
imported from: chebi.owl
formula: C3H7NO3
inchi: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
inchikey: MTCFGRXMJLQNBG-UHFFFAOYSA-N
mass: 105.09262
monoisotopicmass: 105.043
smiles: NC(CO)C(O)=O
has_alternative_id: CHEBI:15081
has_alternative_id: CHEBI:26648
has_alternative_id: CHEBI:9116
database_cross_reference: Beilstein:1721402
database_cross_reference: CAS:302-84-1
database_cross_reference: Gmelin:26429
database_cross_reference: KEGG:C00716
database_cross_reference: KNApSAcK:C00001393
database_cross_reference: Reaxys:1721402
database_cross_reference: Wikipedia:Serine
has_exact_synonym: Serine
has_exact_synonym: serine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-3-hydroxypropionic acid
has_related_synonym: 2-amino-3-hydroxypropanoic acid
has_related_synonym: 3-Hydroxyalanine
has_related_synonym: Serin
id: CHEBI:17822
in_subset: 3 STAR

propan-2-ol
type: Class
subclass of: CHEBI_35681
definition: A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group.
imported from: chebi.owl
formula: C3H8O
inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
inchikey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
mass: 60.09502
monoisotopicmass: 60.058
smiles: CC(C)O
has_alternative_id: CHEBI:14897
has_alternative_id: CHEBI:26280
has_alternative_id: CHEBI:43588
has_alternative_id: CHEBI:8467
database_cross_reference: Beilstein:635639
database_cross_reference: CAS:67-63-0
database_cross_reference: DrugBank:DB04402
database_cross_reference: Drug_Central:4215
database_cross_reference: Gmelin:1464
database_cross_reference: HMDB:HMDB0000863
database_cross_reference: KEGG:C01845
database_cross_reference: KEGG:D00137
database_cross_reference: KNApSAcK:C00048438
database_cross_reference: MetaCyc:ISO-PROPANOL
database_cross_reference: PDBeChem:IPA
database_cross_reference: PMID:24524727
database_cross_reference: PMID:24653974
database_cross_reference: Reaxys:635639
database_cross_reference: UM-BBD_compID:c0519
database_cross_reference: Wikipedia:Isopropyl_Alcohol
database_cross_reference: YMDB:YMDB01718
has_exact_synonym: Propan-2-ol
has_exact_synonym: propan-2-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-methylethanol
has_related_synonym: 1-methylethyl alcohol
has_related_synonym: 2-Propanol
has_related_synonym: 2-hydroxypropane
has_related_synonym: IPA
has_related_synonym: ISOPROPYL ALCOHOL
has_related_synonym: Isopropanol
has_related_synonym: Isopropyl alcohol
has_related_synonym: Isopropylalkohol
has_related_synonym: i-Propylalkohol
has_related_synonym: i-propanol
has_related_synonym: isopropyl alcohol
has_related_synonym: sec-propanol
id: CHEBI:17824
in_subset: 3 STAR

1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_64590
subclass of: CHEBI_76170
definition: An sn-glycero-3-phosphocholine substituted at the 1-oxygen by an alk-1-enyl group.
imported from: chebi.owl
formula: C10H21NO6PR
monoisotopicmass: 282.111
smiles: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*]
has_alternative_id: CHEBI:11184
has_alternative_id: CHEBI:11207
has_alternative_id: CHEBI:11235
has_alternative_id: CHEBI:19002
has_alternative_id: CHEBI:563
has_alternative_id: CHEBI:58288
has_alternative_id: CHEBI:61584
database_cross_reference: KEGG:C04517
has_exact_synonym: 1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(1-Alkenyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-Alkenyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Alkenylglycerophosphocholine
has_related_synonym: 1-O-Alk-1-enyl-glycero-3-phosphocholine
id: CHEBI:17832
in_subset: 3 STAR

gentamycin
type: Class
subclass of: amino cyclitol glycoside
subclass of: aminoglycoside antibiotic
definition: Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp.
imported from: chebi.owl
has_alternative_id: CHEBI:14293
has_alternative_id: CHEBI:24206
has_alternative_id: CHEBI:24212
has_alternative_id: CHEBI:5306
database_cross_reference: CAS:1403-66-3
database_cross_reference: DrugBank:DB00798
database_cross_reference: KEGG:C00505
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin
has_related_synonym: gentamicin
has_related_synonym: gentamycins
id: CHEBI:17833
in_subset: 3 STAR

4-aminobenzoate
type: Class
subclass of: aminobenzoate
subclass of: CHEBI_63473
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: benzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 4-aminobenzoic acid
definition: An aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.
imported from: chebi.owl
formula: C7H6NO2
inchi: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
inchikey: ALYNCZNDIQEVRV-UHFFFAOYSA-M
mass: 136.12860
monoisotopicmass: 136.040
smiles: Nc1ccc(cc1)C([O-])=O
has_alternative_id: CHEBI:11959
has_alternative_id: CHEBI:20314
database_cross_reference: Beilstein:3904778
database_cross_reference: CAS:2906-28-7
database_cross_reference: Gmelin:82609
database_cross_reference: KEGG:C00568
database_cross_reference: Reaxys:3904778
database_cross_reference: UM-BBD_compID:c0550
has_exact_synonym: 4-aminobenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-aminobenzoic acid, ion(1-)
has_related_synonym: p-aminobenzoate
id: CHEBI:17836
in_subset: 3 STAR

(3S)-3-hydroxy-L-aspartate(2-)
type: Class
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has functional parent
  some values from: L-aspartate(2-)
imported from: chebi.owl
formula: C4H5NO5
inchi: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1
inchikey: YYLQUHNPNCGKJQ-LWMBPPNESA-L
mass: 147.08624
monoisotopicmass: 147.017
smiles: N[C@@H]([C@H](O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12852
has_exact_synonym: (2S,3S)-2-amino-3-hydroxybutanedioate
has_exact_synonym: (3S)-3-hydroxy-L-aspartate
has_obo_namespace: chebi_ontology
has_related_synonym: threo-3-hydroxy-L-aspartate
id: CHEBI:17838
in_subset: 3 STAR

7,8-dihydropteroate
type: Class
subclass of: CHEBI_38796
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38793
definition: A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C14H13N6O3
inchi: InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1
inchikey: WBFYVDCHGVNRBH-UHFFFAOYSA-M
mass: 313.29166
monoisotopicmass: 313.105
smiles: Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1
has_alternative_id: CHEBI:14160
has_alternative_id: CHEBI:23762
database_cross_reference: KEGG:C00921
database_cross_reference: MetaCyc:7-8-DIHYDROPTEROATE
database_cross_reference: PMID:9118956
has_exact_synonym: 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate
has_exact_synonym: 7,8-dihydropteroate
has_obo_namespace: chebi_ontology
id: CHEBI:17839
in_subset: 3 STAR

indoxyl
type: Class
subclass of: CHEBI_74818
subclass of: CHEBI_84729
definition: A member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3.
imported from: chebi.owl
formula: C8H7NO
inchi: InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
inchikey: PCKPVGOLPKLUHR-UHFFFAOYSA-N
mass: 133.14730
monoisotopicmass: 133.053
smiles: Oc1c[nH]c2ccccc12
has_alternative_id: CHEBI:14455
has_alternative_id: CHEBI:24830
has_alternative_id: CHEBI:5919
database_cross_reference: CAS:480-93-3
database_cross_reference: KEGG:C05658
database_cross_reference: Reaxys:3028
has_exact_synonym: 1H-indol-3-ol
has_exact_synonym: Indoxyl
has_exact_synonym: indoxyl
has_obo_namespace: chebi_ontology
has_related_synonym: 1H-indol-3-ol
id: CHEBI:17840
in_subset: 3 STAR

p-cresol
type: Class
subclass of: cresol
definition: A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals.
imported from: chebi.owl
formula: C7H8O
inchi: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchikey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
mass: 108.13782
monoisotopicmass: 108.058
smiles: Cc1ccc(O)cc1
has_alternative_id: CHEBI:11981
has_alternative_id: CHEBI:1816
has_alternative_id: CHEBI:20352
has_alternative_id: CHEBI:44726
database_cross_reference: Beilstein:1305151
database_cross_reference: CAS:106-44-5
database_cross_reference: DrugBank:DB01688
database_cross_reference: Gmelin:2779
database_cross_reference: HMDB:HMDB0001858
database_cross_reference: KEGG:C01468
database_cross_reference: KNApSAcK:C00002645
database_cross_reference: MetaCyc:CPD-108
database_cross_reference: PDBeChem:PCR
database_cross_reference: PMID:12427124
database_cross_reference: PMID:17660685
database_cross_reference: Reaxys:1305151
database_cross_reference: UM-BBD_compID:c0127
database_cross_reference: Wikipedia:P-cresol
has_exact_synonym: 4-methylphenol
has_exact_synonym: P-CRESOL
has_exact_synonym: p-Cresol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxy-4-methylbenzene
has_related_synonym: 4-Cresol
has_related_synonym: 4-Hydroxytoluene
has_related_synonym: 4-Methylphenol
has_related_synonym: 4-methylphenol
has_related_synonym: p-Kresol
has_related_synonym: p-methylphenol
has_related_synonym: p-tolyl alcohol
has_related_synonym: paracresol
id: CHEBI:17847
in_subset: 3 STAR

triglyceride
type: Class
subclass of: CHEBI_47778
imported from: chebi.owl
formula: C6H5O6R3
mass: 173.10030
monoisotopicmass: 173.009
smiles: [*]C(=O)OCC(COC([*])=O)OC([*])=O
has_alternative_id: CHEBI:15255
has_alternative_id: CHEBI:27085
has_alternative_id: CHEBI:9664
database_cross_reference: KEGG:C00422
database_cross_reference: LIPID_MAPS_class:LMGL0301
has_exact_synonym: Triglyceride
has_exact_synonym: triglycerides
has_obo_namespace: chebi_ontology
has_related_synonym: Triacylglycerol
has_related_synonym: Triglycerid
has_related_synonym: Triglyzerid
has_related_synonym: a triacylglycerol
has_related_synonym: triacylglycerols
has_related_synonym: triglycerides
id: CHEBI:17855
in_subset: 3 STAR

glutathione disulfide
type: Class
subclass of: glutathione derivative
subclass of: CHEBI_35489
imported from: chebi.owl
formula: C20H32N6O12S2
inchikey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
mass: 612.63332
monoisotopicmass: 612.152
has_alternative_id: CHEBI:14328
has_alternative_id: CHEBI:14720
has_alternative_id: CHEBI:24336
has_alternative_id: CHEBI:42832
has_alternative_id: CHEBI:7840
database_cross_reference: CAS:27025-41-8
database_cross_reference: DrugBank:DB03310
database_cross_reference: Drug_Central:5130
database_cross_reference: KEGG:C00127
database_cross_reference: KEGG:D00031
database_cross_reference: PDBeChem:GDS
has_exact_synonym: (2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)
has_exact_synonym: Glutathione disulfide
has_obo_namespace: chebi_ontology
has_related_synonym: GSSG
has_related_synonym: OXIDIZED GLUTATHIONE DISULFIDE
has_related_synonym: Oxidized glutathione
has_related_synonym: Oxiglutatione
has_related_synonym: glutathione disulphide
has_related_synonym: oxidised glutathione
id: CHEBI:17858
in_subset: 3 STAR

glutaric acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: glutarate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35907
definition: An alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid.
imported from: chebi.owl
formula: C5H8O4
inchi: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
inchikey: JFCQEDHGNNZCLN-UHFFFAOYSA-N
mass: 132.11462
monoisotopicmass: 132.042
smiles: OC(=O)CCCC(O)=O
has_alternative_id: CHEBI:24330
has_alternative_id: CHEBI:43097
has_alternative_id: CHEBI:5434
database_cross_reference: Beilstein:1209725
database_cross_reference: CAS:110-94-1
database_cross_reference: DrugBank:DB03553
database_cross_reference: Gmelin:26809
database_cross_reference: HMDB:HMDB0000661
database_cross_reference: KEGG:C00489
database_cross_reference: KNApSAcK:C00001184
database_cross_reference: LIPID_MAPS_instance:LMFA01170046
database_cross_reference: PDBeChem:GUA
database_cross_reference: PMID:24297153
database_cross_reference: PMID:24587932
database_cross_reference: PMID:24900967
database_cross_reference: Reaxys:1209725
database_cross_reference: Wikipedia:Glutaric_acid
has_exact_synonym: GLUTARIC ACID
has_exact_synonym: Glutaric acid
has_exact_synonym: pentanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-Propanedicarboxylic acid
has_related_synonym: 1,5-pentanedioic acid
has_related_synonym: Glutarsaeure
has_related_synonym: Pentanedioic acid
id: CHEBI:17859
in_subset: 3 STAR

6-phospho-2-dehydro-3-deoxy-D-galactonic acid
type: Class
subclass of: ketoaldonic acid phosphate
imported from: chebi.owl
formula: C6H11O9P
inchi: InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1
inchikey: OVPRPPOVAXRCED-NQXXGFSBSA-N
mass: 258.11990
monoisotopicmass: 258.014
smiles: O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O
has_alternative_id: CHEBI:1057
has_alternative_id: CHEBI:11548
has_alternative_id: CHEBI:19528
database_cross_reference: KEGG:C01286
database_cross_reference: PDBeChem:KDP
has_exact_synonym: 6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dehydro-3-deoxy-D-galactonate 6-phosphate
has_related_synonym: 2-dehydro-3-deoxy-D-galactonate 6-phosphate
id: CHEBI:17860
in_subset: 3 STAR

digallate
type: Class
subclass of: CHEBI_36085
imported from: chebi.owl
formula: C14H9O9
inchi: InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1
inchikey: COVFEVWNJUOYRL-UHFFFAOYSA-M
mass: 321.21586
monoisotopicmass: 321.025
smiles: Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O
has_alternative_id: CHEBI:14142
has_alternative_id: CHEBI:23722
database_cross_reference: KEGG:C01572
has_exact_synonym: 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
has_exact_synonym: digallate
has_obo_namespace: chebi_ontology
id: CHEBI:17866
in_subset: 3 STAR

rifamycin B
type: Class
subclass of: rifamycins
subclass of: CHEBI_33575
subclass of: CHEBI_38163
subclass of: CHEBI_47622
imported from: chebi.owl
formula: C39H49NO14
inchi: InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
inchikey: SQTCRTQCPJICLD-KTQDUKAHSA-N
mass: 755.80470
monoisotopicmass: 755.315
has_alternative_id: CHEBI:15053
has_alternative_id: CHEBI:26578
has_alternative_id: CHEBI:8859
database_cross_reference: CAS:13929-35-6
database_cross_reference: KEGG:C01848
database_cross_reference: LIPID_MAPS_instance:LMPK05000003
has_exact_synonym: Rifamycin B
has_exact_synonym: [(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-O-(Carboxymethyl)rifamycin
has_related_synonym: Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate
id: CHEBI:17876
in_subset: 3 STAR

FADH2
type: Class
subclass of: flavin adenine dinucleotide
imported from: chebi.owl
formula: C27H35N9O15P2
inchikey: YPZRHBJKEMOYQH-UYBVJOGSSA-N
mass: 787.56598
monoisotopicmass: 787.173
has_alternative_id: CHEBI:13316
has_alternative_id: CHEBI:21126
has_alternative_id: CHEBI:42427
has_alternative_id: CHEBI:4957
database_cross_reference: Beilstein:1208989
database_cross_reference: CAS:1910-41-4
database_cross_reference: KEGG:C01352
database_cross_reference: PDBeChem:FDA
has_exact_synonym: FADH2
has_exact_synonym: adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5-dihydro-FAD
has_related_synonym: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
has_related_synonym: flavin adenine dinucleotide (reduced)
id: CHEBI:17877
in_subset: 3 STAR

4-hydroxybenzoate
type: Class
subclass of: monohydroxybenzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: benzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 4-hydroxybenzoic acid
definition: The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1.
imported from: chebi.owl
formula: C7H5O3
inchi: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
inchikey: FJKROLUGYXJWQN-UHFFFAOYSA-M
mass: 137.11280
monoisotopicmass: 137.024
smiles: Oc1ccc(cc1)C([O-])=O
has_alternative_id: CHEBI:12003
has_alternative_id: CHEBI:20397
database_cross_reference: Beilstein:3589159
database_cross_reference: CAS:456-23-5
database_cross_reference: Gmelin:326508
database_cross_reference: KEGG:C00156
database_cross_reference: Reaxys:3589159
database_cross_reference: UM-BBD_compID:c0104
has_exact_synonym: 4-hydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-hydroxybenzoic acid, ion(1-)
has_related_synonym: p-hydroxybenzoate
id: CHEBI:17879
in_subset: 3 STAR

hydrogen chloride
type: Class
subclass of: gas molecular entity
subclass of: hydrogen halide
subclass of: chlorine molecular entity
subclass of: CHEBI_37176
subclass of: Restriction
  on property: is conjugate acid of
  some values from: chloride
definition: A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms.
imported from: chebi.owl
formula: ClH
formula: HCl
inchi: InChI=1S/ClH/h1H
inchikey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
mass: 36.46064
monoisotopicmass: 35.977
smiles: Cl[H]
has_alternative_id: CHEBI:13364
has_alternative_id: CHEBI:24635
has_alternative_id: CHEBI:5590
database_cross_reference: CAS:7647-01-0
database_cross_reference: Drug_Central:4568
database_cross_reference: Gmelin:322
database_cross_reference: HMDB:HMDB0002306
database_cross_reference: KEGG:C01327
database_cross_reference: KEGG:D02057
database_cross_reference: MetaCyc:HCL
database_cross_reference: PMID:15823700
database_cross_reference: PMID:17492841
database_cross_reference: PMID:22804993
database_cross_reference: Reaxys:1098214
database_cross_reference: Wikipedia:HCl
database_cross_reference: Wikipedia:Hydrochloric_acid
has_exact_synonym: Hydrogen chloride
has_exact_synonym: chlorane
has_exact_synonym: chloridohydrogen
has_exact_synonym: hydrogen chloride
has_obo_namespace: chebi_ontology
has_related_synonym: Chlorwasserstoff
has_related_synonym: HCl
has_related_synonym: Hydrochloride
has_related_synonym: Hydrogenchlorid
has_related_synonym: Wasserstoffchlorid
has_related_synonym: [HCl]
has_related_synonym: chlorure d'hydrogene
has_related_synonym: cloruro de hidrogeno
has_related_synonym: hydrochloric acid
id: CHEBI:17883
in_subset: 3 STAR

(2R)-2-hydroxy monocarboxylic acid
type: Class
subclass of: CHEBI_49302
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58314
definition: A 2-hydroxy monocarboxylic acid having (2R)-configuration.
imported from: chebi.owl
formula: C2H3O3R
mass: 75.04340
monoisotopicmass: 75.008
smiles: O[C@H]([*])C(O)=O
has_alternative_id: CHEBI:10973
has_alternative_id: CHEBI:18649
has_alternative_id: CHEBI:309
database_cross_reference: KEGG:C02489
database_cross_reference: KEGG:C15487
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-hydroxy monocarboxylic acids
has_related_synonym: (2R)-Hydroxy-carboxylate
has_related_synonym: (R)-2-Hydroxyacid
has_related_synonym: (R)-2-Hydroxycarboxylic acid
has_related_synonym: (R)-2-hydroxyacid
id: CHEBI:17893
in_subset: 3 STAR

L-tyrosine
type: Class
subclass of: L-alpha-amino acid
subclass of: tyrosine
subclass of: CHEBI_73690
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-tyrosine
definition: An optically active form of tyrosine having L-configuration.
imported from: chebi.owl
formula: C9H11NO3
inchi: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
inchikey: OUYCCCASQSFEME-QMMMGPOBSA-N
mass: 181.18858
monoisotopicmass: 181.074
smiles: N[C@@H](Cc1ccc(O)cc1)C(O)=O
has_alternative_id: CHEBI:13181
has_alternative_id: CHEBI:21411
has_alternative_id: CHEBI:46070
has_alternative_id: CHEBI:46161
has_alternative_id: CHEBI:6313
database_cross_reference: Beilstein:392441
database_cross_reference: CAS:60-18-4
database_cross_reference: DrugBank:DB00135
database_cross_reference: Drug_Central:2786
database_cross_reference: ECMDB:ECMDB00158
database_cross_reference: Gmelin:50929
database_cross_reference: HMDB:HMDB0000158
database_cross_reference: KEGG:C00082
database_cross_reference: KEGG:D00022
database_cross_reference: KNApSAcK:C00001397
database_cross_reference: MetaCyc:TYR
database_cross_reference: PDBeChem:TYR
database_cross_reference: PMID:15171683
database_cross_reference: PMID:22360849
database_cross_reference: PMID:22402312
database_cross_reference: Reaxys:392441
database_cross_reference: UM-BBD_compID:c0234
database_cross_reference: Wikipedia:Tyrosine
database_cross_reference: YMDB:YMDB00364
has_exact_synonym: L-Tyrosine
has_exact_synonym: L-tyrosine
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-alpha-amino-p-hydroxyhydrocinnamic acid
has_related_synonym: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
has_related_synonym: (S)-(-)-Tyrosine
has_related_synonym: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
has_related_synonym: (S)-3-(p-Hydroxyphenyl)alanine
has_related_synonym: (S)-Tyrosine
has_related_synonym: (S)-alpha-amino-4-hydroxybenzenepropanoic acid
has_related_synonym: 4-hydroxy-L-phenylalanine
has_related_synonym: L-Tyrosin
has_related_synonym: TYROSINE
has_related_synonym: Tyr
has_related_synonym: Tyrosine
has_related_synonym: Y
id: CHEBI:17895
in_subset: 3 STAR

L-rhamnulose
type: Class
subclass of: deoxyketohexose
definition: A deoxyketohexose consisting of L-fructose lacking the 6-hydroxy group.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1
inchikey: QZNPNKJXABGCRC-FUTKDDECSA-N
mass: 164.15650
monoisotopicmass: 164.068
smiles: C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO
has_alternative_id: CHEBI:13161
has_alternative_id: CHEBI:21380
has_alternative_id: CHEBI:58316
has_alternative_id: CHEBI:6293
database_cross_reference: KEGG:C00861
database_cross_reference: KNApSAcK:C00019652
database_cross_reference: PMID:13825387
database_cross_reference: PMID:20516598
database_cross_reference: PMID:23070627
database_cross_reference: Reaxys:1723712
has_exact_synonym: 6-deoxy-L-fructose
has_exact_synonym: L-Rhamnulose
has_exact_synonym: L-rhamnulose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-deoxy-L-arabino-hex-2-ulose
id: CHEBI:17897
in_subset: 3 STAR

6-O-acetyl-D-glucose
type: Class
subclass of: CHEBI_59475
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucose
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4167
imported from: chebi.owl
formula: C8H14O7
inchi: InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1
inchikey: ILLOJQCWUBEHBA-KEWYIRBNSA-N
mass: 222.19256
monoisotopicmass: 222.074
has_alternative_id: CHEBI:12204
has_alternative_id: CHEBI:20693
has_alternative_id: CHEBI:2166
database_cross_reference: KEGG:C02655
has_exact_synonym: 6-O-acetyl-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Acetyl-D-glucose
has_related_synonym: 6-acetyl-D-glucose
id: CHEBI:17901
in_subset: 3 STAR

coenzyme M
type: Class
subclass of: thiol
subclass of: CHEBI_33551
definition: An organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur.
imported from: chebi.owl
formula: C2H6O3S2
inchi: InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
inchikey: ZNEWHQLOPFWXOF-UHFFFAOYSA-N
mass: 142.19924
monoisotopicmass: 141.976
smiles: OS(=O)(=O)CCS
has_alternative_id: CHEBI:11608
has_alternative_id: CHEBI:1185
has_alternative_id: CHEBI:13366
has_alternative_id: CHEBI:14011
has_alternative_id: CHEBI:19673
has_alternative_id: CHEBI:41549
database_cross_reference: Beilstein:1098878
database_cross_reference: CAS:3375-50-6
database_cross_reference: COMe:MOL000060
database_cross_reference: Drug_Central:1711
database_cross_reference: Gmelin:240303
database_cross_reference: HMDB:HMDB0003745
database_cross_reference: KEGG:C03576
database_cross_reference: KNApSAcK:C00000761
database_cross_reference: LINCS:LSM-6047
database_cross_reference: MetaCyc:CoM
database_cross_reference: PDBeChem:COM
database_cross_reference: PMID:24151448
database_cross_reference: Reaxys:1098878
has_exact_synonym: 2-sulfanylethanesulfonic acid
has_exact_synonym: Coenzyme M
has_obo_namespace: chebi_ontology
has_related_synonym: 1-THIOETHANESULFONIC ACID
has_related_synonym: 2-Mercaptoethanesulfonate
has_related_synonym: 2-mercaptoethanesulfonic acid
has_related_synonym: 2-mercaptoethanesulphonic acid
has_related_synonym: 2-mercaptoethylsulfonate
has_related_synonym: 2-sulfanylethylsulfonate
has_related_synonym: CoM
has_related_synonym: Coenzym M
has_related_synonym: HS-CoM
has_related_synonym: Mesna
has_related_synonym: beta-mercaptoethanesulfonic acid
has_related_synonym: coenzima M
has_related_synonym: reduced CoM
has_related_synonym: reduced coenzyme M
id: CHEBI:17905
in_subset: 3 STAR

6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose
type: Class
subclass of: aldohexose phosphate
subclass of: N-acyl-D-glucosamine 1-phosphate
definition: A mannose phosphate that is D-mannose phosphorylated at position 6 by a N-acetyl-D-glucosaminyl-1-phosphono group. Found in the milk of giant pandas.
imported from: chebi.owl
formula: C14H26NO14P
inchi: InChI=1S/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1
inchikey: RNXZNQBQPLWVFU-YKIXKYLVSA-N
mass: 463.329
monoisotopicmass: 463.109
has_alternative_id: CHEBI:14543
has_alternative_id: CHEBI:21533
has_alternative_id: CHEBI:6609
database_cross_reference: PMID:26630345
has_obo_namespace: chebi_ontology
has_related_synonym: (N-acetyl-D-glucosaminyl)phospho-D-mannose
has_related_synonym: 6-(N-acetyl-D-glucosaminylphospho)-D-mannose
has_related_synonym: 6-(N-acetyl-D-glucosaminylphosphono)-D-mannose
id: CHEBI:17911
in_subset: 3 STAR

D-glucitol
type: Class
subclass of: glucitol
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-glucitol
definition: The D-enantiomer of glucitol (also known as D-sorbitol).
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
inchikey: FBPFZTCFMRRESA-JGWLITMVSA-N
mass: 182.17176
monoisotopicmass: 182.079
smiles: OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
has_alternative_id: CHEBI:12954
has_alternative_id: CHEBI:13020
has_alternative_id: CHEBI:21091
has_alternative_id: CHEBI:4246
has_alternative_id: CHEBI:45559
database_cross_reference: Beilstein:1721899
database_cross_reference: Beilstein:4656395
database_cross_reference: CAS:50-70-4
database_cross_reference: DrugBank:DB01638
database_cross_reference: Drug_Central:2462
database_cross_reference: Gmelin:83162
database_cross_reference: HMDB:HMDB0000247
database_cross_reference: KEGG:C00794
database_cross_reference: KEGG:D00096
database_cross_reference: KNApSAcK:C00001173
database_cross_reference: PDBeChem:SOR
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17979222
database_cross_reference: PMID:19443021
database_cross_reference: PMID:19695255
database_cross_reference: PMID:22735334
database_cross_reference: PMID:22878210
database_cross_reference: PMID:23683321
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1721899
database_cross_reference: Wikipedia:Sorbitol
has_exact_synonym: D-Glucitol
has_exact_synonym: D-glucitol
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-sorbitol
has_related_synonym: (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: D-(-)-sorbitol
has_related_synonym: D-SORBITOL
has_related_synonym: D-Sorbit
has_related_synonym: D-Sorbitol
has_related_synonym: D-sorbitol
has_related_synonym: E 420
has_related_synonym: E-420
has_related_synonym: E420
has_related_synonym: G-ol
has_related_synonym: Glc-ol
has_related_synonym: L-Gulitol
id: CHEBI:17924
in_subset: 3 STAR

alpha-D-glucose
type: Class
subclass of: CHEBI 4167
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37630
definition: D-Glucopyranose having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10242
has_alternative_id: CHEBI:12318
has_alternative_id: CHEBI:22386
has_alternative_id: CHEBI:40557
has_alternative_id: CHEBI:42802
database_cross_reference: Beilstein:1281608
database_cross_reference: Beilstein:5730158
database_cross_reference: CAS:492-62-6
database_cross_reference: Gmelin:329225
database_cross_reference: KEGG:C00267
database_cross_reference: KNApSAcK:C00001122
database_cross_reference: PDBeChem:AGC
database_cross_reference: PDBeChem:GLC
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
has_exact_synonym: ALPHA-D-GLUCOSE
has_exact_synonym: alpha-D-Glucose
has_exact_synonym: alpha-D-glucopyranose
has_exact_synonym: alpha-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Glc
has_related_synonym: alpha-dextrose
id: CHEBI:17925
in_subset: 3 STAR

2-acyl-sn-glycero-3-phosphate
type: Class
subclass of: monoacyl-sn-glycerol 3-phosphate
subclass of: CHEBI_76631
definition: An acyl-sn-glycero-3-phosphate in which a single acyl substituent is located at position 2.
imported from: chebi.owl
formula: C4H8O7PR
mass: 199.076
monoisotopicmass: 199.001
smiles: OC[C@H](COP(O)(O)=O)OC([*])=O
has_alternative_id: CHEBI:11500
has_alternative_id: CHEBI:19441
has_alternative_id: CHEBI:987
database_cross_reference: KEGG:C03974
database_cross_reference: LIPID_MAPS_instance:LMGP1005AA00
database_cross_reference: MetaCyc:1-Lysophosphatidates
database_cross_reference: PMID:20551224
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acyl-sn-glycerol 3-phosphate
has_related_synonym: 2-acyl-sn-glycero-3-phosphates
has_related_synonym: 2-acyl-sn-glycerol 3-phosphates
id: CHEBI:17936
in_subset: 3 STAR

puromycin
type: Class
subclass of: puromycins
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: An aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome.
imported from: chebi.owl
formula: C22H29N7O5
inchi: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
inchikey: RXWNCPJZOCPEPQ-NVWDDTSBSA-N
mass: 471.50984
monoisotopicmass: 471.223
has_alternative_id: CHEBI:14970
has_alternative_id: CHEBI:26402
has_alternative_id: CHEBI:45182
has_alternative_id: CHEBI:8641
database_cross_reference: CAS:53-79-2
database_cross_reference: DrugBank:DB08437
database_cross_reference: KEGG:C01610
database_cross_reference: KEGG:D05653
database_cross_reference: KNApSAcK:C00001507
database_cross_reference: LINCS:LSM-2788
database_cross_reference: PMID:13945541
database_cross_reference: PMID:15843471
database_cross_reference: PMID:18322149
database_cross_reference: PMID:323854
database_cross_reference: Reaxys:70234
database_cross_reference: Wikipedia:Puromycin
has_exact_synonym: 3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine
has_exact_synonym: Puromycin
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine
has_related_synonym: 3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine
has_related_synonym: 3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine
has_related_synonym: 9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine
has_related_synonym: Achromycin
has_related_synonym: puromicina
has_related_synonym: puromycin
has_related_synonym: puromycine
has_related_synonym: puromycinum
id: CHEBI:17939
in_subset: 3 STAR

1-alpha-D-galactosyl-sn-glycerol 3-phosphate
type: Class
subclass of: galactosylglycerol phosphate
definition: A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate
imported from: chebi.owl
formula: C9H19O11P
inchi: InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1
inchikey: VFHNNRXYOUPLDR-XIBIAKPJSA-N
mass: 334.21430
monoisotopicmass: 334.066
has_alternative_id: CHEBI:10233
has_alternative_id: CHEBI:12307
has_alternative_id: CHEBI:22375
database_cross_reference: KEGG:C04703
has_exact_synonym: (2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)
has_related_synonym: 1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate
has_related_synonym: alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate
id: CHEBI:17954
in_subset: 3 STAR

alkyl cinnamate
type: Class
subclass of: CHEBI_36087
subclass of: Restriction
  on property: has functional parent
  some values from: cinnamic acid
definition: A cinnamate ester rusulting from the formal condensation of cinnamic acid with any alkyl alcohol.
imported from: chebi.owl
formula: C9H7O2R
mass: 147.15070
monoisotopicmass: 147.045
smiles: [*]OC(=O)C=Cc1ccccc1
has_alternative_id: CHEBI:13758
has_alternative_id: CHEBI:2582
database_cross_reference: KEGG:C06357
database_cross_reference: PMID:16608217
database_cross_reference: PMID:16968063
database_cross_reference: PMID:22414757
database_cross_reference: PMID:25145249
has_exact_synonym: alkyl 3-phenylacrylate
has_obo_namespace: chebi_ontology
has_related_synonym: alkyl cinnamates
has_related_synonym: an alkyl cinnamate
id: CHEBI:17958
in_subset: 3 STAR

butyrate
type: Class
subclass of: CHEBI_78115
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is conjugate base of
  some values from: butyric acid
definition: A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C4H7O2
inchi: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
inchikey: FERIUCNNQQJTOY-UHFFFAOYSA-M
mass: 87.09718
monoisotopicmass: 87.045
smiles: CCCC([O-])=O
has_alternative_id: CHEBI:13924
has_alternative_id: CHEBI:22946
database_cross_reference: Beilstein:3601060
database_cross_reference: CAS:461-55-2
database_cross_reference: Gmelin:324289
database_cross_reference: KEGG:C00246
database_cross_reference: MetaCyc:BUTYRIC_ACID
database_cross_reference: PMID:17190852
database_cross_reference: PMID:7496326
database_cross_reference: Reaxys:3601060
database_cross_reference: UM-BBD_compID:c0035
has_exact_synonym: butanoate
has_exact_synonym: butyrate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-butanoate
has_related_synonym: 1-butyrate
has_related_synonym: 1-propanecarboxylate
has_related_synonym: CH3-[CH2]2-COO(-)
has_related_synonym: butanate
has_related_synonym: butanoate
has_related_synonym: butanoic acid, ion(1-)
has_related_synonym: n-butanoate
has_related_synonym: n-butyrate
has_related_synonym: propanecarboxylate
has_related_synonym: propylformate
id: CHEBI:17968
in_subset: 3 STAR

ribonucleoside triphosphate
type: Class
subclass of: nucleoside triphosphate
imported from: chebi.owl
formula: C5H12O13P3R
mass: 373.063
monoisotopicmass: 372.949
has_alternative_id: CHEBI:15047
has_alternative_id: CHEBI:26559
has_alternative_id: CHEBI:8846
database_cross_reference: KEGG:C03802
has_exact_synonym: Ribonucleoside triphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: ribonucleoside triphosphates
id: CHEBI:17972
in_subset: 3 STAR

aldehydo-L-xylose
type: Class
subclass of: CHEBI_65328
definition: A xylose of ring-opened form having L-configuration.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1
inchikey: PYMYPHUHKUWMLA-WISUUJSJSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: [H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
has_alternative_id: CHEBI:13189
has_alternative_id: CHEBI:21424
has_alternative_id: CHEBI:58338
has_alternative_id: CHEBI:6325
database_cross_reference: CAS:609-06-3
database_cross_reference: PMID:12596851
database_cross_reference: Reaxys:1723080
has_exact_synonym: L-xylose
has_obo_namespace: chebi_ontology
has_related_synonym: L(+)-Xylose
has_related_synonym: L-Xyl
has_related_synonym: L-Xylofuranose
has_related_synonym: L-Xylose
has_related_synonym: L-xylo-pentose
has_related_synonym: L-xylose
id: CHEBI:17979
in_subset: 3 STAR

benzyl alcohol
type: Class
subclass of: CHEBI_33854
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.
imported from: chebi.owl
formula: C7H8O
inchi: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
inchikey: WVDDGKGOMKODPV-UHFFFAOYSA-N
mass: 108.13782
monoisotopicmass: 108.058
smiles: OCc1ccccc1
has_alternative_id: CHEBI:13888
has_alternative_id: CHEBI:22742
has_alternative_id: CHEBI:3053
database_cross_reference: Beilstein:878307
database_cross_reference: CAS:100-51-6
database_cross_reference: Drug_Central:334
database_cross_reference: Gmelin:26514
database_cross_reference: HMDB:HMDB0003119
database_cross_reference: KEGG:C00556
database_cross_reference: KEGG:C03485
database_cross_reference: KEGG:D00077
database_cross_reference: KNApSAcK:C00029811
database_cross_reference: MetaCyc:BENZYL-ALCOHOL
database_cross_reference: PMID:11766131
database_cross_reference: PMID:21557223
database_cross_reference: PMID:22036973
database_cross_reference: Reaxys:878307
database_cross_reference: UM-BBD_compID:c0278
database_cross_reference: Wikipedia:Benzyl_Alcohol
has_exact_synonym: Benzyl alcohol
has_exact_synonym: benzyl alcohol
has_exact_synonym: phenylmethanol
has_obo_namespace: chebi_ontology
has_related_synonym: (hydroxymethyl)benzene
has_related_synonym: Aromatic alcohol
has_related_synonym: Benzenemethanol
has_related_synonym: Benzylalkohol
has_related_synonym: Hydroxymethylbenzene
has_related_synonym: Phenylcarbinol
has_related_synonym: Phenylmethanol
has_related_synonym: alcoholum benzylicum
has_related_synonym: alcool benzylique
has_related_synonym: alpha-Hydroxytoluene
has_related_synonym: alpha-toluenol
has_related_synonym: benzenecarbinol
has_related_synonym: benzylic alcohol
has_related_synonym: phenylmethyl alcohol
id: CHEBI:17987
in_subset: 3 STAR

sucrose
type: Class
subclass of: glycosyl glycoside
definition: Sucrose is a disaccharide formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
inchikey: CZMRCDWAGMRECN-UGDNZRGBSA-N
mass: 342.29650
monoisotopicmass: 342.116
has_alternative_id: CHEBI:15128
has_alternative_id: CHEBI:26812
has_alternative_id: CHEBI:45795
has_alternative_id: CHEBI:9314
database_cross_reference: Beilstein:90825
database_cross_reference: CAS:57-50-1
database_cross_reference: DrugBank:DB02772
database_cross_reference: Drug_Central:4610
database_cross_reference: Gmelin:97695
database_cross_reference: HMDB:HMDB0000258
database_cross_reference: KEGG:C00089
database_cross_reference: KEGG:D00025
database_cross_reference: KEGG:D06533
database_cross_reference: KEGG:G00370
database_cross_reference: KNApSAcK:C00001151
database_cross_reference: MetaCyc:SUCROSE
database_cross_reference: PDBeChem:SUC
database_cross_reference: PMID:11021636
database_cross_reference: PMID:11093712
database_cross_reference: PMID:11111003
database_cross_reference: PMID:12065720
database_cross_reference: PMID:12706980
database_cross_reference: PMID:13508893
database_cross_reference: PMID:15291457
database_cross_reference: PMID:15660210
database_cross_reference: PMID:15792978
database_cross_reference: PMID:15845855
database_cross_reference: PMID:16228482
database_cross_reference: PMID:16304615
database_cross_reference: PMID:16313996
database_cross_reference: PMID:16525719
database_cross_reference: PMID:16660545
database_cross_reference: PMID:16663947
database_cross_reference: PMID:16665852
database_cross_reference: PMID:17233733
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17597061
database_cross_reference: PMID:18625236
database_cross_reference: PMID:19199566
database_cross_reference: PMID:19726178
database_cross_reference: PMID:21703290
database_cross_reference: PMID:21972845
database_cross_reference: PMID:22085755
database_cross_reference: PMID:22311778
database_cross_reference: PMID:22404833
database_cross_reference: PMID:22751876
database_cross_reference: Reaxys:1435311
database_cross_reference: Reaxys:90825
database_cross_reference: Wikipedia:Sucrose
has_exact_synonym: SUCROSE
has_exact_synonym: Sucrose
has_exact_synonym: beta-D-fructofuranosyl alpha-D-glucopyranoside
has_exact_synonym: sucrose
has_obo_namespace: chebi_ontology
has_related_synonym: 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside
has_related_synonym: Cane sugar
has_related_synonym: Saccharose
has_related_synonym: Sacharose
has_related_synonym: White sugar
has_related_synonym: beta-D-Fruf-(2<->1)-alpha-D-Glcp
has_related_synonym: sacarosa
has_related_synonym: table sugar
id: CHEBI:17992
in_subset: 3 STAR

chloride
type: Class
subclass of: halide anion
subclass of: CHEBI_33432
subclass of: Restriction
  on property: is conjugate base of
  some values from: hydrogen chloride
definition: A halide anion formed when chlorine picks up an electron to form an an anion.
imported from: chebi.owl
formula: Cl
inchi: InChI=1S/ClH/h1H/p-1
inchikey: VEXZGXHMUGYJMC-UHFFFAOYSA-M
mass: 35.45270
monoisotopicmass: 34.969
smiles: [Cl-]
has_alternative_id: CHEBI:13291
has_alternative_id: CHEBI:13970
has_alternative_id: CHEBI:3616
has_alternative_id: CHEBI:3731
has_alternative_id: CHEBI:48804
database_cross_reference: Beilstein:3587171
database_cross_reference: CAS:16887-00-6
database_cross_reference: Gmelin:14910
database_cross_reference: KEGG:C00115
database_cross_reference: KEGG:C00698
database_cross_reference: PDBeChem:CL
database_cross_reference: UM-BBD_compID:c0884
has_exact_synonym: Chloride
has_exact_synonym: chloride
has_exact_synonym: chloride(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: CHLORIDE ION
has_related_synonym: Chloride ion
has_related_synonym: Chloride(1-)
has_related_synonym: Chlorine anion
has_related_synonym: Cl(-)
has_related_synonym: Cl-
id: CHEBI:17996
in_subset: 3 STAR

dinitrogen
type: Class
subclass of: gas molecular entity
subclass of: elemental molecule
subclass of: CHEBI_33266
definition: An elemental molecule consisting of two trivalently-bonded nitrogen atoms.
imported from: chebi.owl
formula: N2
inchi: InChI=1S/N2/c1-2
inchikey: IJGRMHOSHXDMSA-UHFFFAOYSA-N
mass: 28.01348
monoisotopicmass: 28.006
smiles: N#N
has_alternative_id: CHEBI:13388
has_alternative_id: CHEBI:14660
has_alternative_id: CHEBI:25365
has_alternative_id: CHEBI:43128
has_alternative_id: CHEBI:7593
database_cross_reference: CAS:7727-37-9
database_cross_reference: Drug_Central:4251
database_cross_reference: Gmelin:150
database_cross_reference: HMDB:HMDB0001371
database_cross_reference: KEGG:C00697
database_cross_reference: KEGG:D00083
database_cross_reference: MetaCyc:NITROGEN-MOLECULE
database_cross_reference: PDBeChem:HDZ
database_cross_reference: PMID:18334638
database_cross_reference: PMID:22237545
database_cross_reference: Reaxys:15940095
database_cross_reference: Wikipedia:Nitrogen
has_exact_synonym: dinitrogen
has_obo_namespace: chebi_ontology
has_related_synonym: N#N
has_related_synonym: N2
has_related_synonym: Nitrogen
has_related_synonym: molecular nitrogen
id: CHEBI:17997
in_subset: 3 STAR

aralkylamine
type: Class
subclass of: alkylamines
subclass of: CHEBI_64365
definition: An alkylamine in which the alkyl group is substituted by an aromatic hydrocarbyl group.
imported from: chebi.owl
has_alternative_id: CHEBI:13816
has_alternative_id: CHEBI:13860
has_alternative_id: CHEBI:22615
has_alternative_id: CHEBI:2802
has_alternative_id: CHEBI:2861
database_cross_reference: KEGG:C01890
has_exact_synonym: Aralkylamine
has_obo_namespace: chebi_ontology
has_related_synonym: Arylalkylamine
has_related_synonym: aralkylamines
has_related_synonym: arylalkylamine
id: CHEBI:18000
in_subset: 3 STAR

keto-phenylpyruvate
type: Class
subclass of: phenylpyruvate
subclass of: CHEBI_35179
subclass of: Restriction
  on property: has role
  some values from: CHEBI_75050
subclass of: Restriction
  on property: has functional parent
  some values from: pyruvate
subclass of: Restriction
  on property: is conjugate base of
  some values from: keto-phenylpyruvic acid
definition: A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid.
imported from: chebi.owl
formula: C9H7O3
inchi: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1
inchikey: BTNMPGBKDVTSJY-UHFFFAOYSA-M
mass: 163.15008
monoisotopicmass: 163.040
smiles: [O-]C(=O)C(=O)Cc1ccccc1
has_alternative_id: CHEBI:12821
has_alternative_id: CHEBI:14784
has_alternative_id: CHEBI:26007
database_cross_reference: Beilstein:3944391
database_cross_reference: Gmelin:847922
database_cross_reference: KEGG:C00166
database_cross_reference: MetaCyc:PHENYL-PYRUVATE
has_exact_synonym: 2-oxo-3-phenylpropanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(4-hydroxyphenyl)pyruvate
has_related_synonym: 3-phenyl-2-oxopropanoate
has_related_synonym: 3-phenylpyruvate
id: CHEBI:18005
in_subset: 3 STAR

NADP(+)
type: Class
subclass of: NAD(P)(+)
subclass of: NADP
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_44409
imported from: chebi.owl
formula: C21H29N7O17P3
inchikey: XJLXINKUBYWONI-NNYOXOHSSA-O
mass: 744.41322
monoisotopicmass: 744.083
has_alternative_id: CHEBI:13398
has_alternative_id: CHEBI:21903
has_alternative_id: CHEBI:7424
database_cross_reference: Beilstein:3645734
database_cross_reference: CAS:53-59-8
database_cross_reference: COMe:MOL000029
database_cross_reference: KEGG:C00006
database_cross_reference: PDBeChem:NAP
has_exact_synonym: 2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}
has_obo_namespace: chebi_ontology
has_related_synonym: NADP
has_related_synonym: NADP+
has_related_synonym: Nicotinamide adenine dinucleotide phosphate
has_related_synonym: TPN
has_related_synonym: Triphosphopyridine nucleotide
has_related_synonym: beta-Nicotinamide adenine dinucleotide phosphate
has_related_synonym: beta-nicotinamide adenine dinucleotide phosphate
has_related_synonym: oxidized nicotinamide-adenine dinucleotide phosphate
id: CHEBI:18009
in_subset: 3 STAR

fumaric acid
type: Class
subclass of: butenedioic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_37154
definition: A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle.
imported from: chebi.owl
formula: C4H4O4
inchi: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
inchikey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
mass: 116.07220
monoisotopicmass: 116.011
smiles: OC(=O)\C=C\C(O)=O
has_alternative_id: CHEBI:24124
has_alternative_id: CHEBI:42743
has_alternative_id: CHEBI:5190
database_cross_reference: Beilstein:605763
database_cross_reference: CAS:110-17-8
database_cross_reference: Drug_Central:3229
database_cross_reference: Gmelin:49855
database_cross_reference: HMDB:HMDB0000134
database_cross_reference: KEGG:C00122
database_cross_reference: KEGG:D02308
database_cross_reference: KNApSAcK:C00001183
database_cross_reference: MetaCyc:FUM
database_cross_reference: PDBeChem:FUM
database_cross_reference: PMID:17439666
database_cross_reference: PMID:21414846
database_cross_reference: PMID:22113915
database_cross_reference: PMID:22217732
database_cross_reference: PMID:22516248
database_cross_reference: Reaxys:605763
database_cross_reference: Wikipedia:Fumaric_Acid
has_exact_synonym: (2E)-but-2-enedioic acid
has_exact_synonym: FUMARIC ACID
has_exact_synonym: Fumaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2E)-2-butenedioic acid
has_related_synonym: (E)-2-butenedioic acid
has_related_synonym: E297
has_related_synonym: Fumarsaeure
has_related_synonym: trans-1,2-ethylenedicarboxylic acid
has_related_synonym: trans-Butenedioic acid
has_related_synonym: trans-but-2-enedioic acid
id: CHEBI:18012
in_subset: 3 STAR

L-lysine
type: Class
subclass of: L-alpha-amino acid
subclass of: aspartate family amino acid
subclass of: lysine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-lysine
definition: An L-alpha-amino acid; the L-isomer of lysine.
imported from: chebi.owl
formula: C6H14N2O2
inchi: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
inchikey: KDXKERNSBIXSRK-YFKPBYRVSA-N
mass: 146.18764
monoisotopicmass: 146.106
smiles: NCCCC[C@H](N)C(O)=O
has_alternative_id: CHEBI:13135
has_alternative_id: CHEBI:21351
has_alternative_id: CHEBI:43950
has_alternative_id: CHEBI:6264
database_cross_reference: Beilstein:1722531
database_cross_reference: CAS:56-87-1
database_cross_reference: DrugBank:DB00123
database_cross_reference: Drug_Central:1622
database_cross_reference: ECMDB:ECMDB00182
database_cross_reference: Gmelin:364182
database_cross_reference: HMDB:HMDB0000182
database_cross_reference: KEGG:C00047
database_cross_reference: KEGG:D02304
database_cross_reference: KNApSAcK:C00001378
database_cross_reference: MetaCyc:LYS
database_cross_reference: PMID:10930630
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17051348
database_cross_reference: PMID:17979222
database_cross_reference: PMID:22019452
database_cross_reference: PMID:22064742
database_cross_reference: PMID:22575419
database_cross_reference: PMID:22735334
database_cross_reference: PMID:23167968
database_cross_reference: PMID:23325920
database_cross_reference: PMID:23722415
database_cross_reference: PMID:24064214
database_cross_reference: PMID:24831709
database_cross_reference: PMID:25108762
database_cross_reference: PMID:8070089
database_cross_reference: PMID:8587651
database_cross_reference: Reaxys:1722531
database_cross_reference: Wikipedia:Lysine
database_cross_reference: YMDB:YMDB00330
has_exact_synonym: (2S)-2,6-diaminohexanoic acid
has_exact_synonym: L-Lysine
has_exact_synonym: L-lysine
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2,6-diaminohexanoic acid
has_related_synonym: (S)-alpha,epsilon-diaminocaproic acid
has_related_synonym: (S)-lysine
has_related_synonym: 6-ammonio-L-norleucine
has_related_synonym: K
has_related_synonym: L-2,6-Diaminocaproic acid
has_related_synonym: L-Lysin
has_related_synonym: Lys
has_related_synonym: Lysine acid
has_related_synonym: lysina
has_related_synonym: lysine
has_related_synonym: lysinum
id: CHEBI:18019
in_subset: 3 STAR

thiocyanate
type: Class
subclass of: sulfur molecular entity
subclass of: CHEBI_36829
definition: A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid.
imported from: chebi.owl
formula: CNS
inchi: InChI=1S/CHNS/c2-1-3/h3H/p-1
inchikey: ZMZDMBWJUHKJPS-UHFFFAOYSA-M
mass: 58.08344
monoisotopicmass: 57.975
smiles: [S-]C#N
has_alternative_id: CHEBI:15234
has_alternative_id: CHEBI:24926
has_alternative_id: CHEBI:26954
has_alternative_id: CHEBI:45576
database_cross_reference: Beilstein:1901207
database_cross_reference: CAS:302-04-5
database_cross_reference: Gmelin:1089
database_cross_reference: PDBeChem:SCN
database_cross_reference: UM-BBD_compID:c0560
has_exact_synonym: nitridosulfidocarbonate(1-)
has_exact_synonym: nitridothiocarbonate(1-)
has_exact_synonym: nitridothiocarbonate(IV)
has_exact_synonym: thiocyanate
has_obo_namespace: chebi_ontology
has_related_synonym: N#C-S(-)
has_related_synonym: NCS-
has_related_synonym: Rhodanid
has_related_synonym: SCN(-)
has_related_synonym: THIOCYANATE ION
has_related_synonym: Thiozyanat
has_related_synonym: [S-C#N](-)
has_related_synonym: rhodanide
has_related_synonym: thiocyanate ion (1-)
id: CHEBI:18022
in_subset: 3 STAR

D-galacturonic acid
type: Class
subclass of: CHEBI_33830
definition: The D-enantiomer of galacturonic acid. It is the main component of pectin.
imported from: chebi.owl
formula: C6H10O7
has_alternative_id: CHEBI:20976
has_alternative_id: CHEBI:20978
database_cross_reference: PMID:21683149
database_cross_reference: PMID:24502254
has_exact_synonym: D-galacturonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: D-galacturonate
has_related_synonym: D-galacturonic acids
id: CHEBI:18024
in_subset: 3 STAR

2,3-dihydroxybenzoic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
definition: A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta.
imported from: chebi.owl
formula: C7H6O4
inchi: InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
inchikey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
mass: 154.12010
monoisotopicmass: 154.027
smiles: OC(=O)c1cccc(O)c1O
has_alternative_id: CHEBI:19320
has_alternative_id: CHEBI:41901
has_alternative_id: CHEBI:885
database_cross_reference: Beilstein:2209117
database_cross_reference: CAS:303-38-8
database_cross_reference: DrugBank:DB01672
database_cross_reference: HMDB:HMDB0000397
database_cross_reference: KEGG:C00196
database_cross_reference: KNApSAcK:C00002669
database_cross_reference: PDBeChem:DBH
database_cross_reference: PMID:17065237
database_cross_reference: PMID:24171385
database_cross_reference: PMID:3575393
database_cross_reference: Reaxys:2209117
database_cross_reference: Wikipedia:2,3-Dihydroxybenzoic_acid
has_exact_synonym: 2,3-Dihydroxybenzoic acid
has_exact_synonym: 2,3-dihydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3 DHB
has_related_synonym: 2,3-DIHYDROXY-BENZOIC ACID
has_related_synonym: 2-pyrocatechuic acid
has_related_synonym: 3-hydroxysalicylic acid
has_related_synonym: DOBK
has_related_synonym: catechol-3-carboxylic acid
has_related_synonym: o-pyrocatechuic acid
has_related_synonym: pyrocatechuic acid
id: CHEBI:18026
in_subset: 3 STAR

2-formylphenylformamide
type: Class
subclass of: benzaldehydes
imported from: chebi.owl
formula: C8H7NO2
inchi: InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)
inchikey: PVIMSPYDDGDCTG-UHFFFAOYSA-N
mass: 149.14672
monoisotopicmass: 149.048
smiles: [H]C(=O)Nc1ccccc1C([H])=O
has_alternative_id: CHEBI:1100
has_alternative_id: CHEBI:11576
has_alternative_id: CHEBI:19581
database_cross_reference: KEGG:C03574
has_exact_synonym: 2-formylphenylformamide
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Formylaminobenzaldehyde
has_related_synonym: 2-formamidobenzaldehyde
id: CHEBI:18033
in_subset: 3 STAR

diglyceride
type: Class
subclass of: CHEBI_47778
subclass of: CHEBI_76578
definition: A glyceride in which any two of the R groups (positions not specified) are acyl groups while the remaining R group can be either H or an alkyl group.
imported from: chebi.owl
formula: C5H6O5R2
mass: 89.07000
monoisotopicmass: 146.022
smiles: [*]OCC(CO[*])O[*]
has_alternative_id: CHEBI:14135
has_alternative_id: CHEBI:23653
has_alternative_id: CHEBI:4481
database_cross_reference: KEGG:C00165
database_cross_reference: LIPID_MAPS_class:LMGL0201
has_exact_synonym: Diglyceride
has_exact_synonym: diglycerides
has_obo_namespace: chebi_ontology
has_related_synonym: Diacylglycerol
has_related_synonym: a diacylglycerol
has_related_synonym: di-O-acylglycerols
has_related_synonym: diacylglycerols
has_related_synonym: diglycerides
id: CHEBI:18035
in_subset: 3 STAR

triphosphate(5-)
type: Class
subclass of: triphosphate ion
subclass of: CHEBI_33461
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_48316
imported from: chebi.owl
formula: O10P3
inchi: InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5
inchikey: UNXRWKVEANCORM-UHFFFAOYSA-I
mass: 252.91528
monoisotopicmass: 252.870
smiles: [O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O
has_alternative_id: CHEBI:5926
has_alternative_id: CHEBI:9744
database_cross_reference: CAS:14127-68-5
database_cross_reference: Gmelin:28089
database_cross_reference: Gmelin:4290
database_cross_reference: KEGG:C00536
database_cross_reference: KEGG:C03279
has_obo_namespace: chebi_ontology
has_related_synonym: Inorganic triphosphate
has_related_synonym: P3O10(5-)
has_related_synonym: Triphosphate
has_related_synonym: Tripolyphosphate
has_related_synonym: catena-triphosphate
has_related_synonym: triphosphate
id: CHEBI:18036
in_subset: 3 STAR

L-glutamine
type: Class
subclass of: L-alpha-amino acid
subclass of: glutamine family amino acid
subclass of: glutamine
subclass of: CHEBI_83813
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-glutamine
definition: An optically active form of glutamine having L-configuration.
imported from: chebi.owl
formula: C5H10N2O3
inchi: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
inchikey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
mass: 146.14458
monoisotopicmass: 146.069
smiles: N[C@@H](CCC(N)=O)C(O)=O
has_alternative_id: CHEBI:13110
has_alternative_id: CHEBI:21308
has_alternative_id: CHEBI:42812
has_alternative_id: CHEBI:42814
has_alternative_id: CHEBI:42899
has_alternative_id: CHEBI:42943
has_alternative_id: CHEBI:6227
database_cross_reference: Beilstein:1723797
database_cross_reference: CAS:56-85-9
database_cross_reference: DrugBank:DB00130
database_cross_reference: Drug_Central:1311
database_cross_reference: ECMDB:ECMDB00641
database_cross_reference: Gmelin:3509
database_cross_reference: HMDB:HMDB0000641
database_cross_reference: KEGG:C00064
database_cross_reference: KEGG:D00015
database_cross_reference: KNApSAcK:C00001359
database_cross_reference: LINCS:LSM-4741
database_cross_reference: MetaCyc:GLN
database_cross_reference: PDBeChem:GLN
database_cross_reference: PMID:11139387
database_cross_reference: PMID:15204730
database_cross_reference: PMID:22055478
database_cross_reference: PMID:22206385
database_cross_reference: PMID:22451274
database_cross_reference: PMID:22453904
database_cross_reference: PMID:22575040
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1723797
database_cross_reference: Wikipedia:Glutamine
database_cross_reference: YMDB:YMDB00002
has_exact_synonym: L-Glutamine
has_exact_synonym: L-glutamine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2,5-diamino-5-oxopentanoic acid
has_related_synonym: (2S)-2-amino-4-carbamoylbutanoic acid
has_related_synonym: (S)-2,5-diamino-5-oxopentanoic acid
has_related_synonym: GLUTAMINE
has_related_synonym: Glutamic acid 5-amide
has_related_synonym: Glutamic acid amide
has_related_synonym: L-(+)-glutamine
has_related_synonym: L-2-Aminoglutaramic acid
has_related_synonym: L-2-aminoglutaramic acid
has_related_synonym: L-Glutamin
has_related_synonym: L-Glutaminsaeure-5-amid
has_related_synonym: L-glutamic acid gamma-amide
has_related_synonym: Levoglutamide
has_related_synonym: Q
id: CHEBI:18050
in_subset: 3 STAR

lipid
type: Class
subclass of: CHEBI_50860
definition: '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.
imported from: chebi.owl
has_alternative_id: CHEBI:14517
has_alternative_id: CHEBI:25054
has_alternative_id: CHEBI:6486
database_cross_reference: KEGG:C01356
has_exact_synonym: Lipid
has_exact_synonym: lipids
has_obo_namespace: chebi_ontology
id: CHEBI:18059
in_subset: 3 STAR

deacetylcephalosporin C
type: Class
subclass of: CHEBI_47879
definition: A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position.
imported from: chebi.owl
formula: C14H19N3O7S
inchi: InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1
inchikey: XWCFYHBHOFBVIV-JWKOBGCHSA-N
mass: 373.38200
monoisotopicmass: 373.094
has_alternative_id: CHEBI:14100
has_alternative_id: CHEBI:23564
has_alternative_id: CHEBI:4336
database_cross_reference: CAS:1476-46-6
database_cross_reference: KEGG:C03112
has_exact_synonym: (6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_exact_synonym: Deacetylcephalosporin C
has_obo_namespace: chebi_ontology
id: CHEBI:18065
in_subset: 3 STAR

8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid
type: Class
subclass of: ketoaldonic acid phosphate
definition: A ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 8-position.
imported from: chebi.owl
formula: C8H15O11P
inchi: InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
inchikey: RTNBXJBOAIDPME-SHUUEZRQSA-N
mass: 318.17190
monoisotopicmass: 318.035
has_alternative_id: CHEBI:11552
has_alternative_id: CHEBI:11788
has_alternative_id: CHEBI:1494
has_alternative_id: CHEBI:20006
database_cross_reference: KEGG:C04478
database_cross_reference: MetaCyc:KDO-8P
database_cross_reference: PDBeChem:KD0
has_exact_synonym: 3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dehydro-3-deoxy-D-octonate 8-phosphate
has_related_synonym: 3-Deoxy-D-manno-octulosonate 8-phosphate
id: CHEBI:18069
in_subset: 3 STAR

3-hexaprenyl-4,5-dihydroxybenzoic acid
type: Class
subclass of: dihydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
definition: A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position.
imported from: chebi.owl
formula: C37H54O4
inchi: InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+
inchikey: VEPICJBQCOUQPI-IRVXXIIISA-N
mass: 562.82226
monoisotopicmass: 562.402
has_alternative_id: CHEBI:11798
has_alternative_id: CHEBI:1509
has_alternative_id: CHEBI:20027
database_cross_reference: KEGG:C05200
has_exact_synonym: 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid
has_exact_synonym: 3-hexaprenyl-4,5-dihydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Hexaprenyl-4,5-dihydroxybenzoate
id: CHEBI:18081
in_subset: 3 STAR

glycosaminoglycan
type: Class
subclass of: aminoglycan
definition: Any polysaccharide containing a substantial proportion of aminomonosaccharide residues.
imported from: chebi.owl
has_alternative_id: CHEBI:14361
has_alternative_id: CHEBI:24398
has_alternative_id: CHEBI:5495
database_cross_reference: KEGG:C02545
database_cross_reference: Wikipedia:Glycosaminoglycan
has_exact_synonym: Glycosaminoglycan
has_exact_synonym: glycosaminoglycan
has_obo_namespace: chebi_ontology
has_related_synonym: Glykosaminoglykan
has_related_synonym: glicosaminoglicano
has_related_synonym: glycosaminoglycane
has_related_synonym: glycosaminoglycans
id: CHEBI:18085
in_subset: 3 STAR

N-benzoylglycine
type: Class
subclass of: N-acylglycine
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_606565
definition: An N-acylglycine in which the acyl group is specified as benzoyl.
imported from: chebi.owl
formula: C9H9NO3
inchi: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
inchikey: QIAFMBKCNZACKA-UHFFFAOYSA-N
mass: 179.17270
monoisotopicmass: 179.058
smiles: OC(=O)CNC(=O)c1ccccc1
has_alternative_id: CHEBI:12492
has_alternative_id: CHEBI:14400
has_alternative_id: CHEBI:24595
has_alternative_id: CHEBI:5725
database_cross_reference: CAS:495-69-2
database_cross_reference: HMDB:HMDB0000714
database_cross_reference: KEGG:C01586
database_cross_reference: KNApSAcK:C00030483
database_cross_reference: MetaCyc:CPD-425
database_cross_reference: PMID:14646363
database_cross_reference: PMID:15879000
database_cross_reference: PMID:16760132
database_cross_reference: PMID:17190852
database_cross_reference: PMID:19283696
database_cross_reference: PMID:19891605
database_cross_reference: PMID:20405919
database_cross_reference: PMID:22770225
database_cross_reference: PMID:7153346
database_cross_reference: PMID:8734460
database_cross_reference: PMID:9120876
database_cross_reference: PMID:9609721
database_cross_reference: Reaxys:1073987
database_cross_reference: Wikipedia:Hippuric_acid
has_exact_synonym: N-Benzoylglycine
has_exact_synonym: N-benzoylglycine
has_obo_namespace: chebi_ontology
has_related_synonym: Benzamidoacetic acid
has_related_synonym: Benzamidoessigsaeure
has_related_synonym: Benzoylaminoacetic acid
has_related_synonym: Benzoylaminoessigsaeure
has_related_synonym: Hippurate
has_related_synonym: Hippuric acid
has_related_synonym: Hippursaeure
has_related_synonym: Phenylcarbonylaminoacetic acid
id: CHEBI:18089
in_subset: 3 STAR

trans-4-hydroxy-L-proline
type: Class
subclass of: 4-hydroxyproline
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An optically active form of 4-hydroxyproline having L-trans-configuration.
imported from: chebi.owl
formula: C5H9NO3
inchi: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
inchikey: PMMYEEVYMWASQN-DMTCNVIQSA-N
mass: 131.12990
monoisotopicmass: 131.058
smiles: O[C@H]1CN[C@@H](C1)C(O)=O
has_alternative_id: CHEBI:10714
has_alternative_id: CHEBI:12864
has_alternative_id: CHEBI:27060
has_alternative_id: CHEBI:43172
has_alternative_id: CHEBI:43210
has_alternative_id: CHEBI:43227
has_alternative_id: CHEBI:43318
has_alternative_id: CHEBI:49360
database_cross_reference: CAS:51-35-4
database_cross_reference: Drug_Central:4272
database_cross_reference: HMDB:HMDB0000725
database_cross_reference: KEGG:C01157
database_cross_reference: KNApSAcK:C00001370
database_cross_reference: MetaCyc:4-HYDROXY-L-PROLINE
database_cross_reference: PDBeChem:HYP
database_cross_reference: PMID:1117843
database_cross_reference: PMID:1166829
database_cross_reference: PMID:12148113
database_cross_reference: PMID:14104082
database_cross_reference: PMID:14995121
database_cross_reference: PMID:15558350
database_cross_reference: PMID:16096557
database_cross_reference: PMID:16656634
database_cross_reference: PMID:16662024
database_cross_reference: PMID:16665943
database_cross_reference: PMID:17021603
database_cross_reference: PMID:19286848
database_cross_reference: PMID:590925
database_cross_reference: PMID:616023
database_cross_reference: PMID:6616407
database_cross_reference: PMID:6625779
database_cross_reference: PMID:6783274
database_cross_reference: PMID:7248905
database_cross_reference: PMID:7283558
database_cross_reference: PMID:7446210
database_cross_reference: PMID:899882
database_cross_reference: PMID:946341
database_cross_reference: Reaxys:81441
has_exact_synonym: (4R)-4-hydroxy-L-proline
has_exact_synonym: trans-4-Hydroxy-L-proline
has_exact_synonym: trans-4-hydroxy-L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid
has_related_synonym: (2S,4R)-trans-4-hydroxyproline
has_related_synonym: Hydroxy-L-proline
has_related_synonym: Hydroxyproline
has_related_synonym: Hyp
has_related_synonym: Hypro
has_related_synonym: L-4-Hydroxyproline
has_related_synonym: L-threo-4-hydroxyproline
has_related_synonym: delta-hydroxyproline
has_related_synonym: trans-Hydroxyproline
has_related_synonym: trans-L-Hydroxyproline
id: CHEBI:18095
in_subset: 3 STAR

cyclohexanol
type: Class
subclass of: alcohol
subclass of: CHEBI_35681
definition: An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols.
imported from: chebi.owl
formula: C6H12O
inchi: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
inchikey: HPXRVTGHNJAIIH-UHFFFAOYSA-N
mass: 100.15888
monoisotopicmass: 100.089
smiles: OC1CCCCC1
has_alternative_id: CHEBI:14051
has_alternative_id: CHEBI:23471
has_alternative_id: CHEBI:4013
has_alternative_id: CHEBI:41739
database_cross_reference: CAS:108-93-0
database_cross_reference: DrugBank:DB03703
database_cross_reference: KEGG:C00854
database_cross_reference: MetaCyc:CYCLOHEXANOL
database_cross_reference: PDBeChem:CXL
database_cross_reference: PMID:11682644
database_cross_reference: PMID:23825601
database_cross_reference: Reaxys:906744
database_cross_reference: UM-BBD_compID:c0175
database_cross_reference: Wikipedia:Cyclohexanol
has_exact_synonym: Cyclohexanol
has_exact_synonym: cyclohexanol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Cyclohexanol
has_related_synonym: Cyclohexan-1-ol
has_related_synonym: Cyclohexyl alcohol
has_related_synonym: Hexahydrophenol
has_related_synonym: Hexalin
has_related_synonym: Hydrophenol
has_related_synonym: Hydroxycyclohexane
id: CHEBI:18099
in_subset: 3 STAR

4-hydroxyphenylacetic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_48999
definition: A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
inchikey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
mass: 152.14732
monoisotopicmass: 152.047
smiles: OC(=O)Cc1ccc(O)cc1
has_alternative_id: CHEBI:12014
has_alternative_id: CHEBI:1874
has_alternative_id: CHEBI:20419
has_alternative_id: CHEBI:40091
database_cross_reference: CAS:156-38-7
database_cross_reference: HMDB:HMDB0000020
database_cross_reference: KEGG:C00642
database_cross_reference: MetaCyc:4-HYDROXYPHENYLACETATE
database_cross_reference: PDBeChem:4HP
database_cross_reference: PMID:11339992
database_cross_reference: PMID:21476434
database_cross_reference: PMID:22296160
database_cross_reference: PMID:24636068
database_cross_reference: PMID:24831010
database_cross_reference: PMID:7126379
database_cross_reference: PMID:977696
database_cross_reference: Reaxys:1448766
database_cross_reference: UM-BBD_compID:c0271
database_cross_reference: Wikipedia:4-hydroxyphenylacetic_acid
has_exact_synonym: (4-hydroxyphenyl)acetic acid
has_exact_synonym: 4-Hydroxyphenylacetic acid
has_exact_synonym: 4-hydroxyphenylacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (p-hydroxyphenyl)acetic acid
has_related_synonym: 4-Hydroxyphenylacetate
has_related_synonym: 4-carboxymethylphenol
has_related_synonym: 4-hydroxybenzeneacetic acid
has_related_synonym: p-hydroxyphenylacetic acid
id: CHEBI:18101
in_subset: 3 STAR

N-methylnicotinate
type: Class
subclass of: alkaloid
subclass of: CHEBI_35285
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_78295
definition: An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C7H7NO2
inchi: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
inchikey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
mass: 137.13602
monoisotopicmass: 137.048
smiles: C[n+]1cccc(c1)C([O-])=O
has_alternative_id: CHEBI:12522
has_alternative_id: CHEBI:19067
has_alternative_id: CHEBI:7320
database_cross_reference: Beilstein:3905114
database_cross_reference: CAS:535-83-1
database_cross_reference: HMDB:HMDB0000875
database_cross_reference: KEGG:C01004
database_cross_reference: KNApSAcK:C00001555
database_cross_reference: MetaCyc:METHYLNICOTINATE
database_cross_reference: PMID:13128691
database_cross_reference: PMID:17190852
database_cross_reference: PMID:185134
database_cross_reference: PMID:22242555
database_cross_reference: PMID:22312719
database_cross_reference: PMID:22393699
database_cross_reference: PMID:22559314
database_cross_reference: PMID:24047691
database_cross_reference: Reaxys:3905114
has_exact_synonym: 1-methylpyridinium-3-carboxylate
has_exact_synonym: N-Methylnicotinate
has_exact_synonym: N-methylnicotinate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Methyl-3-pyridiniumcarboxylate
has_related_synonym: 1-Methylpyridinio-3-carboxylate
has_related_synonym: 1-methylnicotinate
has_related_synonym: 3-Carboxy-1-methylpyridinium hydroxide inner salt
has_related_synonym: Betain nicotinate
has_related_synonym: Betaine nicotinate
has_related_synonym: Caffearin
has_related_synonym: Caffearine
has_related_synonym: Coffearin
has_related_synonym: Gynesine
has_related_synonym: N'-Methylnicotinate
has_related_synonym: N-methyl-nicotinate
has_related_synonym: Nicotinic acid N-methylbetaine
has_related_synonym: Trigenelline
has_related_synonym: Trigonellin
has_related_synonym: Trigonelline
id: CHEBI:18123
in_subset: 3 STAR

trans-2-coumaric acid
type: Class
subclass of: 2-coumaric acid
subclass of: chemical entity
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is conjugate acid of
  some values from: trans-2-coumarate
definition: The trans-isomer of 2-coumaric acid.
imported from: chebi.owl
formula: C9H8O3
inchi: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
inchikey: PMOWTIHVNWZYFI-AATRIKPKSA-N
mass: 164.15802
monoisotopicmass: 164.047
smiles: OC(=O)\C=C\c1ccccc1O
has_alternative_id: CHEBI:1047
has_alternative_id: CHEBI:11541
has_alternative_id: CHEBI:19516
has_alternative_id: CHEBI:27048
has_alternative_id: CHEBI:39811
database_cross_reference: Beilstein:1100900
database_cross_reference: CAS:583-17-5
database_cross_reference: CAS:614-60-8
database_cross_reference: DrugBank:DB01650
database_cross_reference: Gmelin:1319861
database_cross_reference: HMDB:HMDB0002641
database_cross_reference: KEGG:C01772
database_cross_reference: PDBeChem:2HC
database_cross_reference: PMID:23293469
database_cross_reference: Reaxys:1100900
database_cross_reference: Wikipedia:O-Coumaric_acid
has_exact_synonym: (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
has_related_synonym: (2E)-3-(2-hydroxyphenyl)-2-propenoic acid
has_related_synonym: (E)-2-hydroxycinnamic acid
has_related_synonym: (E)-3-(2-hydroxy-phenyl)-acrylic acid
has_related_synonym: (E)-3-(2-hydroxyphenyl)-2-propenoic acid
has_related_synonym: (E)-o-hydroxycinnamic acid
has_related_synonym: 2-Coumarate
has_related_synonym: 2-Coumaric acid
has_related_synonym: 2-Hydroxycinnamate
has_related_synonym: o-Coumaric acid
has_related_synonym: o-hydroxy-trans-cinnamic acid
has_related_synonym: trans-2-Hydroxycinnamate
has_related_synonym: trans-2-Hydroxycinnamic acid
has_related_synonym: trans-o-hydroxycinnamic acid
id: CHEBI:18125
in_subset: 3 STAR

cadaverine
type: Class
subclass of: CHEBI_35411
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean.
imported from: chebi.owl
formula: C5H14N2
inchi: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
inchikey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
mass: 102.17810
monoisotopicmass: 102.116
smiles: NCCCCCN
has_alternative_id: CHEBI:13928
has_alternative_id: CHEBI:22974
has_alternative_id: CHEBI:3288
has_alternative_id: CHEBI:44370
database_cross_reference: Beilstein:1697256
database_cross_reference: CAS:462-94-2
database_cross_reference: DrugBank:DB03854
database_cross_reference: Gmelin:2310
database_cross_reference: HMDB:HMDB0002322
database_cross_reference: KEGG:C01672
database_cross_reference: KNApSAcK:C00001403
database_cross_reference: MetaCyc:CADAVERINE
database_cross_reference: PDBeChem:N2P
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11397445
database_cross_reference: PMID:11517436
database_cross_reference: PMID:16346523
database_cross_reference: PMID:16668466
database_cross_reference: PMID:17439666
database_cross_reference: PMID:23561112
database_cross_reference: PMID:23794626
database_cross_reference: PMID:23811038
database_cross_reference: PMID:23887488
database_cross_reference: Reaxys:1697256
database_cross_reference: Wikipedia:Cadaverine
has_exact_synonym: Cadaverine
has_exact_synonym: pentane-1,5-diamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5-Diaminopentane
has_related_synonym: 1,5-Pentanediamine
has_related_synonym: 1,5-pentamethylenediamine
has_related_synonym: DAPE
has_related_synonym: PENTANE-1,5-DIAMINE
has_related_synonym: Pentamethylenediamine
id: CHEBI:18127
in_subset: 3 STAR

phosphocholine
type: Class
subclass of: CHEBI_36700
definition: The phosphate of choline; and the parent compound of the phosphocholine family.
imported from: chebi.owl
formula: C5H15NO4P
inchi: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
inchikey: YHHSONZFOIEMCP-UHFFFAOYSA-O
mass: 184.15070
monoisotopicmass: 184.074
smiles: C[N+](C)(C)CCOP(O)(O)=O
has_alternative_id: CHEBI:12720
has_alternative_id: CHEBI:13986
has_alternative_id: CHEBI:23214
has_alternative_id: CHEBI:3667
has_alternative_id: CHEBI:44707
database_cross_reference: Beilstein:1784889
database_cross_reference: CAS:107-73-3
database_cross_reference: DrugBank:DB03945
database_cross_reference: Gmelin:2594827
database_cross_reference: HMDB:HMDB0001565
database_cross_reference: KEGG:C00588
database_cross_reference: KNApSAcK:C00007299
database_cross_reference: PDBeChem:PC
database_cross_reference: PMID:10456913
database_cross_reference: PMID:10596404
database_cross_reference: PMID:10811914
database_cross_reference: PMID:11437497
database_cross_reference: PMID:11908950
database_cross_reference: PMID:15267227
database_cross_reference: PMID:15583011
database_cross_reference: PMID:18684852
database_cross_reference: PMID:19369878
database_cross_reference: PMID:19748321
database_cross_reference: PMID:19758165
database_cross_reference: PMID:23572077
database_cross_reference: PMID:24012478
database_cross_reference: PMID:6420466
database_cross_reference: PMID:6790611
database_cross_reference: PMID:7450902
database_cross_reference: Reaxys:1784889
has_exact_synonym: N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
has_exact_synonym: PHOSPHOCHOLINE
has_exact_synonym: Phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: ChoP
has_related_synonym: Choline phosphate
has_related_synonym: N-Trimethyl-2-aminoethylphosphonate
has_related_synonym: O-Phosphocholine
has_related_synonym: O-phosphocholine
has_related_synonym: Phosphoryl-choline
has_related_synonym: Phosphorylcholine
has_related_synonym: Trimethyl(2-(phosphonooxy)ethyl)ammonium
id: CHEBI:18132
in_subset: 3 STAR

hexose
type: Class
subclass of: CHEBI_35381
definition: 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).
imported from: chebi.owl
has_alternative_id: CHEBI:14399
has_alternative_id: CHEBI:24590
has_alternative_id: CHEBI:5709
database_cross_reference: KEGG:C00738
has_exact_synonym: Hexose
has_exact_synonym: hexose
has_obo_namespace: chebi_ontology
has_related_synonym: hexoses
id: CHEBI:18133
in_subset: 3 STAR

catechol
type: Class
subclass of: CHEBI_33566
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other.
imported from: chebi.owl
formula: C6H6O2
inchi: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
inchikey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
mass: 110.11064
monoisotopicmass: 110.037
smiles: Oc1ccccc1O
has_alternative_id: CHEBI:135158
has_alternative_id: CHEBI:13950
has_alternative_id: CHEBI:23054
has_alternative_id: CHEBI:3467
has_alternative_id: CHEBI:41441
database_cross_reference: Beilstein:471401
database_cross_reference: CAS:120-80-9
database_cross_reference: CAS:12385-08-9
database_cross_reference: DrugBank:DB02232
database_cross_reference: Gmelin:2936
database_cross_reference: HMDB:HMDB0000957
database_cross_reference: KEGG:C00090
database_cross_reference: KEGG:C01785
database_cross_reference: KEGG:C15571
database_cross_reference: KNApSAcK:C00002644
database_cross_reference: MetaCyc:CATECHOL
database_cross_reference: PDBeChem:CAQ
database_cross_reference: PMID:10651166
database_cross_reference: PMID:11470755
database_cross_reference: PMID:15951152
database_cross_reference: PMID:16610220
database_cross_reference: Reaxys:471401
database_cross_reference: UM-BBD_compID:c0097
database_cross_reference: Wikipedia:Catechol
has_exact_synonym: Catechol
has_exact_synonym: benzene-1,2-diol
has_exact_synonym: catechol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Benzenediol
has_related_synonym: 1,2-Dihydroxybenzene
has_related_synonym: 2-hydroxyphenol
has_related_synonym: Brenzcatechin
has_related_synonym: Pyrocatechol
has_related_synonym: alpha-hydroxyphenol
has_related_synonym: o-Benzenediol
has_related_synonym: o-hydroxyphenol
has_related_synonym: pyrocatechin
id: CHEBI:18135
in_subset: 3 STAR

trimethylamine
type: Class
subclass of: methylamines
subclass of: CHEBI_32876
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_58389
definition: A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group.
imported from: chebi.owl
formula: C3H9N
inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
inchikey: GETQZCLCWQTVFV-UHFFFAOYSA-N
mass: 59.11030
monoisotopicmass: 59.073
smiles: CN(C)C
has_alternative_id: CHEBI:15261
has_alternative_id: CHEBI:27125
has_alternative_id: CHEBI:27127
has_alternative_id: CHEBI:9732
database_cross_reference: Beilstein:956566
database_cross_reference: CAS:75-50-3
database_cross_reference: Gmelin:1309
database_cross_reference: HMDB:HMDB0000906
database_cross_reference: KEGG:C00565
database_cross_reference: KNApSAcK:C00001433
database_cross_reference: MetaCyc:TRIMETHYLAMINE
database_cross_reference: PDBeChem:KEN
database_cross_reference: PMID:14047118
database_cross_reference: PMID:15304308
database_cross_reference: PMID:15752091
database_cross_reference: PMID:17190852
database_cross_reference: PMID:1801314
database_cross_reference: PMID:24591617
database_cross_reference: PMID:2501587
database_cross_reference: PMID:5161463
database_cross_reference: Reaxys:956566
database_cross_reference: Wikipedia:Trimethylamine
has_exact_synonym: N,N-dimethylmethanamine
has_exact_synonym: Trimethylamine
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)3N
has_related_synonym: N(CH3)3
has_related_synonym: N,N,N-trimethylamine
has_related_synonym: N,N-Dimethylmethanamine
has_related_synonym: NMe3
has_related_synonym: TMA
has_related_synonym: Trimethylamin
has_related_synonym: tridimethylaminomethane
id: CHEBI:18139
in_subset: 3 STAR

hydrogen halide
type: Class
subclass of: CHEBI_33405
imported from: chebi.owl
formula: HX
smiles: [F,Cl,Br,I]
has_alternative_id: CHEBI:13368
has_alternative_id: CHEBI:37140
has_alternative_id: CHEBI:5599
has_exact_synonym: hydrogen halide
has_exact_synonym: hydrogen halides
has_obo_namespace: chebi_ontology
has_related_synonym: HX
has_related_synonym: hydrogen halides
id: CHEBI:18140
in_subset: 3 STAR

N(6')-acetylkanamycin B
type: Class
subclass of: N(6')-acetylkanamycin
subclass of: Restriction
  on property: has functional parent
  some values from: kanamycin B
definition: An N(6')-acetylkanamycin derived from kanamycin B.
imported from: chebi.owl
formula: C20H39N5O11
inchi: InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1
inchikey: JVNRAWAXQAGKBK-HLIGCJFYSA-N
mass: 525.55076
monoisotopicmass: 525.265
has_alternative_id: CHEBI:12655
has_alternative_id: CHEBI:21851
has_alternative_id: CHEBI:7401
database_cross_reference: KEGG:C03154
has_exact_synonym: (1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: N6'-Acetylkanamycin-B
id: CHEBI:18142
in_subset: 3 STAR

beta-maltose
type: Class
subclass of: maltose
definition: A maltose that has beta-configuration at the reducing end anomeric centre.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
inchikey: GUBGYTABKSRVRQ-QUYVBRFLSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:10431
has_alternative_id: CHEBI:12396
has_alternative_id: CHEBI:22848
database_cross_reference: Beilstein:5758727
database_cross_reference: Beilstein:90844
database_cross_reference: CAS:133-99-3
database_cross_reference: CAS:69-79-4
database_cross_reference: Drug_Central:1628
database_cross_reference: Gmelin:1617409
database_cross_reference: KEGG:C01971
database_cross_reference: MetaCyc:MALTOSE
database_cross_reference: PMID:10923783
database_cross_reference: PMID:15665241
database_cross_reference: PMID:17439666
database_cross_reference: PMID:1839610
database_cross_reference: PMID:19443021
database_cross_reference: PMID:20480118
database_cross_reference: PMID:7796915
database_cross_reference: PMID:8495446
database_cross_reference: Patent:CN101484460
database_cross_reference: Patent:EP2045255
database_cross_reference: Patent:KR20090026341
database_cross_reference: Patent:US2009292116
database_cross_reference: Reaxys:90844
database_cross_reference: Wikipedia:Maltose
has_exact_synonym: alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
has_exact_synonym: beta-Maltose
has_exact_synonym: beta-maltose
has_obo_namespace: chebi_ontology
has_related_synonym: 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose
has_related_synonym: 4-O-alpha-D-Glucopyranosyl-D-glucose
has_related_synonym: 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
has_related_synonym: D-Maltose
has_related_synonym: Glca1-4Glcb
has_related_synonym: Glcalpha1-4Glcbeta
has_related_synonym: Maltobiose
has_related_synonym: alpha-D-Glcp-(1->4)-beta-D-Glcp
id: CHEBI:18147
in_subset: 3 STAR

7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid
type: Class
subclass of: ketoaldonic acid phosphate
definition: A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position.
imported from: chebi.owl
formula: C7H13O10P
inchi: InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1
inchikey: PJWIPEXIFFQAQZ-PUFIMZNGSA-N
mass: 288.14588
monoisotopicmass: 288.025
has_alternative_id: CHEBI:1053
has_alternative_id: CHEBI:11544
has_alternative_id: CHEBI:11785
has_alternative_id: CHEBI:11786
has_alternative_id: CHEBI:19523
has_alternative_id: CHEBI:20003
has_alternative_id: CHEBI:29477
database_cross_reference: Beilstein:9347056
database_cross_reference: CAS:2627-73-8
database_cross_reference: KEGG:C04691
database_cross_reference: KNApSAcK:C00007497
has_exact_synonym: 3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dahp
has_related_synonym: 2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
has_related_synonym: 3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate
has_related_synonym: 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate
has_related_synonym: 3-Deoxy-arabino-heptulonate 7-phosphate
has_related_synonym: 3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)
has_related_synonym: 3-deoxy-D-arabino-heptulosonate-7-phosphate
has_related_synonym: DAHP
id: CHEBI:18150
in_subset: 3 STAR

polysaccharide
type: Class
subclass of: carbohydrate
subclass of: CHEBI_33694
definition: 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.
imported from: chebi.owl
has_alternative_id: CHEBI:14864
has_alternative_id: CHEBI:26205
has_alternative_id: CHEBI:8322
database_cross_reference: KEGG:C00420
has_exact_synonym: Polysaccharide
has_exact_synonym: polysaccharides
has_obo_namespace: chebi_ontology
has_related_synonym: Glycan
has_related_synonym: Glycane
has_related_synonym: Glykan
has_related_synonym: Glykane
has_related_synonym: glycans
has_related_synonym: polisacarido
has_related_synonym: polisacaridos
id: CHEBI:18154
in_subset: 3 STAR

isopenicillin N
type: Class
subclass of: penicillin
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58399
imported from: chebi.owl
formula: C14H21N3O6S
inchi: InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1
inchikey: MIFYHUACUWQUKT-GTQWGBSQSA-N
mass: 359.39916
monoisotopicmass: 359.115
has_alternative_id: CHEBI:14472
has_alternative_id: CHEBI:43447
has_alternative_id: CHEBI:6036
database_cross_reference: Beilstein:5311821
database_cross_reference: DrugBank:DB03550
database_cross_reference: KEGG:C05557
database_cross_reference: KNApSAcK:C00000778
database_cross_reference: PDBeChem:IP1
has_exact_synonym: 6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid
has_exact_synonym: ISOPENICILLIN N
has_exact_synonym: Isopenicillin N
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
id: CHEBI:18165
in_subset: 3 STAR

alpha-maltose
type: Class
subclass of: maltose
definition: A maltose that has alpha-configuration at the reducing end anomeric centre.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1
inchikey: GUBGYTABKSRVRQ-ASMJPISFSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:10300
has_alternative_id: CHEBI:12340
has_alternative_id: CHEBI:22463
has_alternative_id: CHEBI:43893
database_cross_reference: Beilstein:1292753
database_cross_reference: CAS:4482-75-1
database_cross_reference: Gmelin:1485260
database_cross_reference: HMDB:HMDB0000163
database_cross_reference: KEGG:C00897
database_cross_reference: MetaCyc:ALPHA-MALTOSE
database_cross_reference: PDBeChem:MAL
database_cross_reference: PMID:17669381
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1292753
database_cross_reference: Wikipedia:Maltose
has_exact_synonym: alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
has_exact_synonym: alpha-Maltose
has_exact_synonym: alpha-maltose
has_obo_namespace: chebi_ontology
has_related_synonym: 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
has_related_synonym: Glca1-4Glca
has_related_synonym: Glcalpha1-4Glca
has_related_synonym: Glcalpha1-4Glcalpha
has_related_synonym: MALTOSE
has_related_synonym: alpha-D-Glcp-(1->4)-alpha-D-Glcp
has_related_synonym: alpha-Malt sugar
id: CHEBI:18167
in_subset: 3 STAR

selenic acid
type: Class
subclass of: CHEBI_33489
imported from: chebi.owl
formula: H2O4Se
inchi: InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)
inchikey: QYHFIVBSNOWOCQ-UHFFFAOYSA-N
mass: 144.97348
monoisotopicmass: 145.912
smiles: [H]O[Se](=O)(=O)O[H]
has_alternative_id: CHEBI:26624
has_alternative_id: CHEBI:9088
database_cross_reference: CAS:7783-08-6
database_cross_reference: KEGG:C05697
database_cross_reference: PDBeChem:SE4
has_exact_synonym: Selenic acid
has_exact_synonym: dihydroxidodioxidoselenium
has_exact_synonym: selenic acid
has_obo_namespace: chebi_ontology
has_related_synonym: H2SeO4
has_related_synonym: [SeO2(OH)2]
id: CHEBI:18170
in_subset: 3 STAR

2-coumaric acid
type: Class
subclass of: coumaric acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-coumarate
definition: A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring.
imported from: chebi.owl
formula: C9H8O3
inchi: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)
inchikey: PMOWTIHVNWZYFI-UHFFFAOYSA-N
mass: 164.15802
monoisotopicmass: 164.047
smiles: [H]C(=Cc1ccccc1O)C(O)=O
has_alternative_id: CHEBI:1151
has_alternative_id: CHEBI:19517
has_alternative_id: CHEBI:19633
database_cross_reference: AGR:IND43878326
database_cross_reference: AGR:IND44077244
database_cross_reference: Beilstein:2207352
database_cross_reference: CAS:583-17-5
database_cross_reference: KEGG:C03549
database_cross_reference: PMID:24248866
database_cross_reference: PMID:24868863
database_cross_reference: Reaxys:2207352
has_exact_synonym: 3-(2-hydroxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxycinnamate
has_related_synonym: 2-hydroxycinnamic acid
has_related_synonym: 3-(2-hydroxyphenyl)acrylic acid
id: CHEBI:18176
in_subset: 3 STAR

5-oxo-L-proline
type: Class
subclass of: 5-oxoproline
subclass of: CHEBI_83822
subclass of: CHEBI_84186
subclass of: Restriction
  on property: is enantiomer of
  some values from: 5-oxo-D-proline
definition: An optically active form of 5-oxoproline having L-configuration.
imported from: chebi.owl
formula: C5H7NO3
inchi: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
inchikey: ODHCTXKNWHHXJC-VKHMYHEASA-N
mass: 129.11400
monoisotopicmass: 129.043
smiles: OC(=O)[C@@H]1CCC(=O)N1
has_alternative_id: CHEBI:12153
has_alternative_id: CHEBI:20619
has_alternative_id: CHEBI:2113
has_alternative_id: CHEBI:44704
database_cross_reference: Beilstein:5251861
database_cross_reference: Beilstein:82132
database_cross_reference: CAS:98-79-3
database_cross_reference: DrugBank:DB03088
database_cross_reference: Gmelin:1125330
database_cross_reference: HMDB:HMDB0000267
database_cross_reference: KEGG:C01879
database_cross_reference: KNApSAcK:C00007403
database_cross_reference: MetaCyc:5-OXOPROLINE
database_cross_reference: PDBeChem:PCA
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22560249
database_cross_reference: PMID:22619187
database_cross_reference: Reaxys:82132
database_cross_reference: Wikipedia:Pyroglutamic_acid
database_cross_reference: YMDB:YMDB00107
has_exact_synonym: (2S)-5-oxopyrrolidine-2-carboxylic acid
has_exact_synonym: 5-Oxo-L-proline
has_exact_synonym: 5-oxo-L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-2-pyrrolidone-5-carboxylic acid
has_related_synonym: (S)-(-)-2-pyrrolidone-5-carboxylic acid
has_related_synonym: (S)-pyroglutamic acid
has_related_synonym: 5-Pyrrolidone-2-carboxylic acid
has_related_synonym: L-5-Pyrrolidone-2-carboxylic acid
has_related_synonym: L-Pyroglutamic acid
has_related_synonym: PYROGLUTAMIC ACID
has_related_synonym: Pyroglutamate
has_related_synonym: Pyroglutamic acid
has_related_synonym: pidolic acid
id: CHEBI:18183
in_subset: 3 STAR

tyrosine
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_33856
subclass of: Restriction
  on property: has functional parent
  some values from: propionic acid
definition: An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring.
imported from: chebi.owl
formula: C9H11NO3
inchi: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
inchikey: OUYCCCASQSFEME-UHFFFAOYSA-N
mass: 181.18858
monoisotopicmass: 181.074
smiles: NC(Cc1ccc(O)cc1)C(O)=O
has_alternative_id: CHEBI:15277
has_alternative_id: CHEBI:27176
has_alternative_id: CHEBI:9800
database_cross_reference: Beilstein:515881
database_cross_reference: CAS:55520-40-6
database_cross_reference: CAS:556-03-6
database_cross_reference: Gmelin:27744
database_cross_reference: KEGG:C01536
database_cross_reference: KNApSAcK:C00001397
database_cross_reference: PMID:17190852
database_cross_reference: Reaxys:515881
has_exact_synonym: Tyrosine
has_exact_synonym: tyrosine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-3-(p-hydroxyphenyl)propionic acid
has_related_synonym: 2-amino-3-(4-hydroxyphenyl)propanoic acid
has_related_synonym: 3-(p-Hydroxyphenyl)alanine
has_related_synonym: Tyr
has_related_synonym: Tyrosin
has_related_synonym: Y
has_related_synonym: tirosina
id: CHEBI:18186
in_subset: 3 STAR

L-iditol
type: Class
subclass of: iditol
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-iditol
definition: The L-enantiomer of iditol.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
inchikey: FBPFZTCFMRRESA-UNTFVMJOSA-N
mass: 182.17176
monoisotopicmass: 182.079
smiles: OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
has_alternative_id: CHEBI:13125
has_alternative_id: CHEBI:21334
has_alternative_id: CHEBI:6249
database_cross_reference: Beilstein:1721900
database_cross_reference: CAS:488-45-9
database_cross_reference: HMDB:HMDB0011632
database_cross_reference: KEGG:C01507
database_cross_reference: MetaCyc:CPD-369
database_cross_reference: PMID:13766585
database_cross_reference: PMID:16346404
database_cross_reference: Reaxys:1721900
has_exact_synonym: L-Iditol
has_exact_synonym: L-iditol
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: L-Idit
id: CHEBI:18202
in_subset: 3 STAR

penicillin N
type: Class
subclass of: penicillin
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58408
imported from: chebi.owl
formula: C14H21N3O6S
inchi: InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1
inchikey: MIFYHUACUWQUKT-GPUHXXMPSA-N
mass: 359.39916
monoisotopicmass: 359.115
has_alternative_id: CHEBI:14744
has_alternative_id: CHEBI:25867
has_alternative_id: CHEBI:7964
database_cross_reference: Beilstein:56934
database_cross_reference: CAS:525-94-0
database_cross_reference: Drug_Central:3421
database_cross_reference: KEGG:C06564
database_cross_reference: KNApSAcK:C00000780
has_exact_synonym: 6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid
has_exact_synonym: Penicillin N
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_related_synonym: adicillin
has_related_synonym: cephalosporin N
id: CHEBI:18203
in_subset: 3 STAR

N-acetyl-D-galactosamine 6-phosphate
type: Class
subclass of: galactosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-galactosamine
definition: A galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group.
imported from: chebi.owl
formula: C8H16NO9P
inchi: InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1
inchikey: BRGMHAYQAZFZDJ-KEWYIRBNSA-N
mass: 301.18774
monoisotopicmass: 301.056
has_alternative_id: CHEBI:12451
has_alternative_id: CHEBI:21503
has_alternative_id: CHEBI:7111
database_cross_reference: KEGG:C06376
database_cross_reference: MetaCyc:N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE
has_exact_synonym: 2-acetamido-2-deoxy-6-O-phosphono-D-galactose
has_exact_synonym: N-Acetyl-D-galactosamine 6-phosphate
has_obo_namespace: chebi_ontology
id: CHEBI:18207
in_subset: 3 STAR

benzylpenicillin
type: Class
subclass of: penicillin
subclass of: CHEBI_88187
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51354
definition: A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group.
imported from: chebi.owl
formula: C16H18N2O4S
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
inchikey: JGSARLDLIJGVTE-MBNYWOFBSA-N
mass: 334.392
monoisotopicmass: 334.099
has_alternative_id: CHEBI:14743
has_alternative_id: CHEBI:25866
has_alternative_id: CHEBI:45073
has_alternative_id: CHEBI:7962
database_cross_reference: Beilstein:44740
database_cross_reference: CAS:61-33-6
database_cross_reference: DrugBank:DB01053
database_cross_reference: Drug_Central:2082
database_cross_reference: Gmelin:781913
database_cross_reference: HMDB:HMDB0015186
database_cross_reference: KEGG:C05551
database_cross_reference: KEGG:D02336
database_cross_reference: LINCS:LSM-3229
database_cross_reference: PDBeChem:PNN
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11431418
database_cross_reference: PMID:11906332
database_cross_reference: PMID:12569987
database_cross_reference: PMID:12850488
database_cross_reference: PMID:1384868
database_cross_reference: PMID:16033609
database_cross_reference: PMID:1709917
database_cross_reference: PMID:2083978
database_cross_reference: PMID:24485692
database_cross_reference: PMID:24631718
database_cross_reference: PMID:25998949
database_cross_reference: PMID:27731424
database_cross_reference: PMID:6161899
database_cross_reference: PMID:7602118
database_cross_reference: PMID:7716788
database_cross_reference: Patent:US3024169
database_cross_reference: Reaxys:44740
database_cross_reference: Wikipedia:Benzylpenicillin
has_exact_synonym: 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid
has_exact_synonym: Benzylpenicillin
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_related_synonym: 6-(2-phenylacetamido)penicillanic acid
has_related_synonym: PCG
has_related_synonym: PENICILLIN G
has_related_synonym: PG
has_related_synonym: Penicillin G
has_related_synonym: bencilpenicilina
has_related_synonym: bensylpenicillin
has_related_synonym: benzyl benicillin
has_related_synonym: benzylpenicillin
has_related_synonym: benzylpenicilline
has_related_synonym: benzylpenicillinic acid
has_related_synonym: benzylpenicillinum
has_related_synonym: free penicillin II
id: CHEBI:18208
in_subset: 3 STAR

citrulline
type: Class
subclass of: CHEBI_83925
definition: The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position.
imported from: chebi.owl
formula: C6H13N3O3
inchi: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
inchikey: RHGKLRLOHDJJDR-UHFFFAOYSA-N
mass: 175.18584
monoisotopicmass: 175.096
smiles: NC(CCCNC(N)=O)C(O)=O
has_alternative_id: CHEBI:14002
has_alternative_id: CHEBI:3730
database_cross_reference: Beilstein:1725417
database_cross_reference: Beilstein:2328251
database_cross_reference: CAS:627-77-0
database_cross_reference: PMID:11094453
database_cross_reference: PMID:11113071
database_cross_reference: PMID:11696417
database_cross_reference: PMID:1378088
database_cross_reference: PMID:16082501
database_cross_reference: PMID:16708633
database_cross_reference: PMID:17005970
database_cross_reference: PMID:17513438
database_cross_reference: PMID:17558653
database_cross_reference: PMID:17693747
database_cross_reference: PMID:18437289
database_cross_reference: PMID:18440672
database_cross_reference: PMID:18989563
database_cross_reference: PMID:19144577
database_cross_reference: PMID:21129371
database_cross_reference: PMID:21482070
database_cross_reference: Reaxys:1725417
database_cross_reference: Wikipedia:Citrulline
has_exact_synonym: 2-amino-5-(carbamoylamino)pentanoic acid
has_exact_synonym: Citrulline
has_exact_synonym: N(5)-carbamoylornithine
has_exact_synonym: citrulline
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-5-uredovaleric acid
has_related_synonym: Cit
has_related_synonym: Citrullin
has_related_synonym: DL-2-amino-5-ureidovaleric acid
has_related_synonym: N(5)-(aminocarbonyl)-DL-ornithine
has_related_synonym: N(5)-(aminocarbonyl)ornithine
has_related_synonym: N(5)-carbamoyl-DL-ornithine
has_related_synonym: citrulina
has_related_synonym: dl-citrulline
id: CHEBI:18211
in_subset: 3 STAR

selenite(2-)
type: Class
subclass of: CHEBI_33488
imported from: chebi.owl
formula: O3Se
inchi: InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2
inchikey: MCAHWIHFGHIESP-UHFFFAOYSA-L
mass: 126.95820
monoisotopicmass: 127.901
smiles: [O-][Se]([O-])=O
has_alternative_id: CHEBI:15077
has_alternative_id: CHEBI:9090
database_cross_reference: CAS:14124-67-5
database_cross_reference: Gmelin:100833
database_cross_reference: KEGG:C05684
database_cross_reference: UM-BBD_compID:c0741
has_exact_synonym: selenite
has_exact_synonym: trioxidoselenate(2-)
has_exact_synonym: trioxoselenate(2-)
has_exact_synonym: trioxoselenate(IV)
has_obo_namespace: chebi_ontology
has_related_synonym: Selenit
has_related_synonym: Selenite
has_related_synonym: [SeO3](2-)
has_related_synonym: selenite
id: CHEBI:18212
in_subset: 3 STAR

xylose
type: Class
subclass of: CHEBI_33916
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient.
imported from: chebi.owl
formula: C5H10O5
has_alternative_id: CHEBI:10085
has_alternative_id: CHEBI:15332
has_alternative_id: CHEBI:27348
has_alternative_id: CHEBI:33944
has_alternative_id: CHEBI:46500
database_cross_reference: KEGG:C01394
database_cross_reference: Wikipedia:Xylose
has_exact_synonym: Xylose
has_exact_synonym: xylo-pentose
has_exact_synonym: xylose
has_obo_namespace: chebi_ontology
has_related_synonym: DL-xylose
has_related_synonym: Xyl
id: CHEBI:18222
in_subset: 3 STAR

deacetoxycephalosporin C
type: Class
subclass of: cephalosporin
subclass of: Restriction
  on property: has functional parent
  some values from: cephalosporin C
imported from: chebi.owl
formula: C14H19N3O6S
inchi: InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1
inchikey: NNQIJOYQWYKBOW-JWKOBGCHSA-N
mass: 357.38328
monoisotopicmass: 357.099
has_alternative_id: CHEBI:14097
has_alternative_id: CHEBI:4334
database_cross_reference: CAS:26924-74-3
database_cross_reference: DrugBank:DB03938
database_cross_reference: KEGG:C06565
database_cross_reference: PDBeChem:P1C
has_exact_synonym: (6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_exact_synonym: Deacetoxycephalosporin C
has_obo_namespace: chebi_ontology
has_related_synonym: DAOC
has_related_synonym: De(acetyloxy)cephalosporin C
has_related_synonym: Desacetoxycephalosphorin C
id: CHEBI:18229
in_subset: 3 STAR

N,N'-diethylethylenediamine
type: Class
subclass of: CHEBI_46687
definition: A diazaalkane consisting of octane having the two aza groups at the 3- and 6-positions.
imported from: chebi.owl
formula: C6H16N2
inchi: InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3
inchikey: CJKRXEBLWJVYJD-UHFFFAOYSA-N
mass: 116.20472
monoisotopicmass: 116.131
smiles: CCNCCNCC
has_alternative_id: CHEBI:48239
database_cross_reference: CAS:111-74-0
database_cross_reference: Reaxys:1732916
has_exact_synonym: N,N'-diethylethane-1,2-diamine
has_exact_synonym: N,N'-diethylethylenediamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-bis(ethylamino)ethane
has_related_synonym: 3,6-diazaoctane
has_related_synonym: N,N'-diethyl-1,2-diaminoethane
has_related_synonym: N,N'-diethyl-1,2-ethanediamine
id: CHEBI:182290
in_subset: 3 STAR

chlorophyll a
type: Class
subclass of: methyl ester
subclass of: chlorophyll
subclass of: Restriction
  on property: has functional parent
  some values from: chlorophyllide a
imported from: chebi.owl
formula: C55H72MgN4O5
inchi: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
inchikey: ATNHDLDRLWWWCB-AENOIHSZSA-M
mass: 893.48900
monoisotopicmass: 892.535
has_alternative_id: CHEBI:13974
has_alternative_id: CHEBI:23157
has_alternative_id: CHEBI:3631
has_alternative_id: CHEBI:48807
database_cross_reference: Beilstein:1208847
database_cross_reference: Beilstein:4651978
database_cross_reference: CAS:479-61-8
database_cross_reference: COMe:MOL000003
database_cross_reference: DrugBank:DB02133
database_cross_reference: Gmelin:475109
database_cross_reference: KEGG:C05306
database_cross_reference: KNApSAcK:C00001528
database_cross_reference: PDBeChem:CL1
database_cross_reference: PDBeChem:CLA
has_exact_synonym: CHLOROPHYLL A
has_exact_synonym: Chlorophyll a
has_exact_synonym: [(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium
has_obo_namespace: chebi_ontology
has_related_synonym: (SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium
has_related_synonym: Chlorophyll
id: CHEBI:18230
in_subset: 3 STAR

D-galactosamine 6-phosphate
type: Class
subclass of: galactosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-galactosamine
definition: A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group.
imported from: chebi.owl
formula: C6H14NO8P
inchi: InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
inchikey: XHMJOUIAFHJHBW-GASJEMHNSA-N
mass: 259.15106
monoisotopicmass: 259.046
has_alternative_id: CHEBI:12934
has_alternative_id: CHEBI:20953
has_alternative_id: CHEBI:4137
database_cross_reference: KEGG:C06377
database_cross_reference: MetaCyc:D-GALACTOSAMINE-6-PHOSPHATE
database_cross_reference: PMID:15133084
database_cross_reference: PMID:16630633
database_cross_reference: PMID:3102459
database_cross_reference: PMID:8054717
database_cross_reference: Reaxys:4143677
has_exact_synonym: 2-amino-2-deoxy-6-O-phosphono-D-galactopyranose
has_exact_synonym: 2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)
has_exact_synonym: D-Galactosamine 6-phosphate
has_obo_namespace: chebi_ontology
id: CHEBI:18232
in_subset: 3 STAR

glutamic acid
type: Class
subclass of: CHEBI_33704
subclass of: Restriction
  on property: is conjugate acid of
  some values from: glutamate(1-)
definition: An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2.
imported from: chebi.owl
formula: C5H9NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
inchikey: WHUUTDBJXJRKMK-UHFFFAOYSA-N
mass: 147.12930
monoisotopicmass: 147.053
smiles: NC(CCC(O)=O)C(O)=O
has_alternative_id: CHEBI:24314
has_alternative_id: CHEBI:5431
database_cross_reference: Beilstein:1723799
database_cross_reference: CAS:617-65-2
database_cross_reference: Gmelin:101971
database_cross_reference: KEGG:C00302
database_cross_reference: KEGG:D04341
database_cross_reference: KNApSAcK:C00001358
database_cross_reference: KNApSAcK:C00019577
database_cross_reference: PMID:15739367
database_cross_reference: PMID:17190852
database_cross_reference: PMID:24616376
database_cross_reference: PMID:24984001
database_cross_reference: Reaxys:1723799
database_cross_reference: Wikipedia:Glutamic_acid
has_exact_synonym: 2-aminopentanedioic acid
has_exact_synonym: Glutamic acid
has_exact_synonym: glutamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Aminoglutaric acid
has_related_synonym: DL-Glutamic acid
has_related_synonym: DL-Glutaminic acid
has_related_synonym: E
has_related_synonym: Glu
has_related_synonym: Glutamate
has_related_synonym: Glutaminic acid
has_related_synonym: Glutaminsaeure
id: CHEBI:18237
in_subset: 3 STAR

4-hydroxy-L-proline
type: Class
subclass of: 4-hydroxyproline
subclass of: CHEBI_83822
subclass of: CHEBI_84186
definition: The L-stereoisomer of 4-hydroxyproline.
imported from: chebi.owl
formula: C5H9NO3
inchi: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
inchikey: PMMYEEVYMWASQN-BKLSDQPFSA-N
mass: 131.12990
monoisotopicmass: 131.058
smiles: OC1CN[C@@H](C1)C(O)=O
has_alternative_id: CHEBI:11999
has_alternative_id: CHEBI:1852
database_cross_reference: CAS:51-35-4
database_cross_reference: HMDB:HMDB0006055
database_cross_reference: KEGG:C01015
database_cross_reference: KNApSAcK:C00001370
database_cross_reference: Reaxys:81441
database_cross_reference: Wikipedia:4-hydroxy-L-proline
has_exact_synonym: 4-Hydroxy-L-proline
has_exact_synonym: 4-hydroxy-L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-4-hydroxypyrrolidine-2-carboxylic acid
has_related_synonym: L-Hydroxyproline
has_related_synonym: cis-4-Hydroxy-L-Proline
has_related_synonym: hydroxy-L-proline
id: CHEBI:18240
in_subset: 3 STAR

2'-deoxyribonucleoside 5'-monophosphate
type: Class
subclass of: 2'-deoxyribonucleoside monophosphate
subclass of: CHEBI_37016
definition: A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position.
imported from: chebi.owl
formula: C5H10O6PR
monoisotopicmass: 197.021
has_alternative_id: CHEBI:11395
has_alternative_id: CHEBI:13587
has_alternative_id: CHEBI:14120
has_alternative_id: CHEBI:19253
has_alternative_id: CHEBI:23637
has_alternative_id: CHEBI:4423
has_alternative_id: CHEBI:4425
database_cross_reference: KEGG:C00676
database_cross_reference: KEGG:C03607
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-Deoxynucleoside 5'-monophosphate
has_related_synonym: 2'-Deoxynucleoside 5'-phosphate
has_related_synonym: 2'-deoxyribonucleoside 5'-monophosphates
has_related_synonym: Deoxynucleoside 5'-phosphate
has_related_synonym: Deoxynucleoside phosphate
id: CHEBI:18241
in_subset: 3 STAR

(1->4)-beta-D-glucan
type: Class
subclass of: beta-D-glucan
definition: A beta-D-glucan in which the glucose units are connected by (1->4) linkages.
imported from: chebi.owl
formula: (C6H10O5)nH2O
has_alternative_id: CHEBI:10812
has_alternative_id: CHEBI:23063
has_alternative_id: CHEBI:3529
database_cross_reference: CAS:9004-34-6
database_cross_reference: HMDB:HMDB0006944
database_cross_reference: KEGG:C00760
database_cross_reference: KEGG:D00093
database_cross_reference: KEGG:G10481
has_exact_synonym: (1->4)-beta-D-glucopyranan
has_obo_namespace: chebi_ontology
has_related_synonym: (1,4-beta-D-Glucosyl)n
has_related_synonym: (1,4-beta-D-Glucosyl)n+1
has_related_synonym: (1,4-beta-D-Glucosyl)n-1
has_related_synonym: (1,4-beta-D-glucosyl)n
has_related_synonym: 1,4-beta-D-Glucan
has_related_synonym: Cellulose
id: CHEBI:18246
in_subset: 3 STAR

iron atom
type: Class
subclass of: CHEBI_33356
definition: An iron group element atom that has atomic number 26.
imported from: chebi.owl
formula: Fe
inchi: InChI=1S/Fe
inchikey: XEEYBQQBJWHFJM-UHFFFAOYSA-N
mass: 55.84500
monoisotopicmass: 55.935
smiles: [Fe]
has_alternative_id: CHEBI:13322
has_alternative_id: CHEBI:24872
has_alternative_id: CHEBI:5974
database_cross_reference: CAS:7439-89-6
database_cross_reference: DrugBank:DB01592
database_cross_reference: HMDB:HMDB0015531
database_cross_reference: KEGG:C00023
database_cross_reference: Reaxys:4122945
database_cross_reference: WebElements:Fe
has_exact_synonym: iron
has_obo_namespace: chebi_ontology
has_related_synonym: 26Fe
has_related_synonym: Eisen
has_related_synonym: Fe
has_related_synonym: Iron
has_related_synonym: fer
has_related_synonym: ferrum
has_related_synonym: hierro
has_related_synonym: iron
id: CHEBI:18248
in_subset: 3 STAR

chondroitin 4'-sulfate
type: Class
subclass of: CHEBI_37397
definition: A chondroitin sulfate in which the site of sulfation is carbon 4 of the N-acetylgalactosamine (GalNAc) sugar.
imported from: chebi.owl
formula: H2O(C14H21NO14S)n
mass: 477.39500
has_alternative_id: CHEBI:13990
has_alternative_id: CHEBI:23222
has_alternative_id: CHEBI:3674
database_cross_reference: CAS:24967-93-9
database_cross_reference: KEGG:C00634
database_cross_reference: KEGG:D00080
database_cross_reference: MetaCyc:Chondroitin-Sulfate-A
database_cross_reference: PMID:7538297
database_cross_reference: Reaxys:8611783
has_exact_synonym: Chondroitin 4'-sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: Chondroitin 4-sulfate
has_related_synonym: Chondroitin sulfate A
has_related_synonym: chondroitin 4-(hydrogen sulfate)
has_related_synonym: chondroitin A sulfate
has_related_synonym: chondroitin sulfate type A
id: CHEBI:18250
in_subset: 3 STAR

ribonucleoside
type: Class
subclass of: CHEBI_33838
subclass of: CHEBI_47017
subclass of: CHEBI_47019
definition: Any nucleoside where the sugar component is D-ribose.
imported from: chebi.owl
formula: C5H9O4R
monoisotopicmass: 133.050
smiles: OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O
has_alternative_id: CHEBI:13014
has_alternative_id: CHEBI:13015
has_alternative_id: CHEBI:13685
has_alternative_id: CHEBI:21085
has_alternative_id: CHEBI:26560
has_alternative_id: CHEBI:4240
has_alternative_id: CHEBI:8844
database_cross_reference: KEGG:C00911
has_exact_synonym: Ribonucleoside
has_obo_namespace: chebi_ontology
has_related_synonym: a ribonucleoside
has_related_synonym: ribonucleosides
id: CHEBI:18254
in_subset: 3 STAR

ornithine
type: Class
subclass of: CHEBI_83925
definition: An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5.
imported from: chebi.owl
formula: C5H12N2O2
inchi: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
inchikey: AHLPHDHHMVZTML-UHFFFAOYSA-N
mass: 132.16106
monoisotopicmass: 132.090
smiles: NCCCC(N)C(O)=O
has_alternative_id: CHEBI:7784
database_cross_reference: Beilstein:1722296
database_cross_reference: CAS:616-07-9
database_cross_reference: Gmelin:847696
database_cross_reference: KEGG:C01602
database_cross_reference: KNApSAcK:C00001384
database_cross_reference: PMID:15449570
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:1722296
has_exact_synonym: 2,5-diaminopentanoic acid
has_exact_synonym: Ornithine
has_exact_synonym: ornithine
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-Diaminopentanoic acid
has_related_synonym: 2,5-Diaminovaleric acid
has_related_synonym: DL-Ornithine
has_related_synonym: Orn
id: CHEBI:18257
in_subset: 3 STAR

alpha-D-aldosyl beta-D-fructoside
type: Class
subclass of: glycosyl glycoside
subclass of: CHEBI_35313
subclass of: CHEBI_36233
imported from: chebi.owl
has_alternative_id: CHEBI:10228
has_alternative_id: CHEBI:12303
has_alternative_id: CHEBI:12304
has_alternative_id: CHEBI:22370
database_cross_reference: KEGG:C04219
has_exact_synonym: alpha-D-Aldosyl beta-D-fructoside
has_exact_synonym: alpha-D-aldosyl beta-D-fructoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-aldosyl beta-D-fructosides
id: CHEBI:18260
in_subset: 3 STAR

dodecanoate
type: Class
subclass of: CHEBI_58954
subclass of: CHEBI_59558
subclass of: CHEBI_76619
subclass of: CHEBI_78119
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: dodecanoic acid
definition: A medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3.
imported from: chebi.owl
formula: C12H23O2
inchi: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
inchikey: POULHZVOKOAJMA-UHFFFAOYSA-M
mass: 199.310
monoisotopicmass: 199.170
smiles: C(CCCCCCCC)CCC([O-])=O
has_alternative_id: CHEBI:14187
has_alternative_id: CHEBI:23863
database_cross_reference: Beilstein:3588839
database_cross_reference: Gmelin:333430
database_cross_reference: KEGG:C02679
database_cross_reference: MetaCyc:DODECANOATE
database_cross_reference: Reaxys:3588839
has_exact_synonym: dodecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-undecanecarboxylate
has_related_synonym: C12 fatty acid anion
has_related_synonym: CH3-[CH2]10-COO(-)
has_related_synonym: dodecoate
has_related_synonym: dodecylate
has_related_synonym: duodecyclate
has_related_synonym: duodecylate
has_related_synonym: laurate
has_related_synonym: laurostearate
has_related_synonym: n-dodecanoate
has_related_synonym: undecane-1-carboxylate
has_related_synonym: vulvate
id: CHEBI:18262
in_subset: 3 STAR

2',3'-cyclic nucleotide
type: Class
subclass of: cyclic nucleotide
imported from: chebi.owl
formula: C5H8O6PR
has_alternative_id: CHEBI:14670
has_alternative_id: CHEBI:19216
has_alternative_id: CHEBI:827
database_cross_reference: KEGG:C01240
has_exact_synonym: 2',3'-Cyclic nucleotide
has_obo_namespace: chebi_ontology
has_related_synonym: 2',3'-cyclic nucleotides
has_related_synonym: Nucleoside 2',3'-cyclic phosphate
id: CHEBI:18271
in_subset: 3 STAR

2'-deoxyribonucleoside
type: Class
subclass of: deoxyribonucleoside
subclass of: CHEBI_47018
imported from: chebi.owl
formula: C5H9O3R
monoisotopicmass: 117.055
smiles: OC[C@H]1O[C@@H]([*])C[C@@H]1O
has_alternative_id: CHEBI:1083
has_alternative_id: CHEBI:11394
has_alternative_id: CHEBI:11567
has_alternative_id: CHEBI:11568
has_alternative_id: CHEBI:19259
has_alternative_id: CHEBI:19560
has_alternative_id: CHEBI:4421
database_cross_reference: KEGG:C02269
database_cross_reference: KEGG:C03216
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-Deoxynucleoside
has_related_synonym: 2'-deoxyribonucleosides
has_related_synonym: 2-Deoxy-D-ribosyl-base
has_related_synonym: Deoxynucleoside
has_related_synonym: a 2'-deoxyribonucleoside
id: CHEBI:18274
in_subset: 3 STAR

dihydrogen
type: Class
subclass of: gas molecular entity
subclass of: elemental molecule
subclass of: CHEBI_33260
definition: An elemental molecule consisting of two hydrogens joined by a single bond.
imported from: chebi.owl
formula: H2
inchi: InChI=1S/H2/h1H
inchikey: UFHFLCQGNIYNRP-UHFFFAOYSA-N
mass: 2.01588
monoisotopicmass: 2.016
smiles: [H][H]
has_alternative_id: CHEBI:13350
has_alternative_id: CHEBI:25363
has_alternative_id: CHEBI:5785
database_cross_reference: CAS:1333-74-0
database_cross_reference: Gmelin:3
database_cross_reference: HMDB:HMDB0001362
database_cross_reference: KEGG:C00282
database_cross_reference: MetaCyc:HYDROGEN-MOLECULE
database_cross_reference: MolBase:748
database_cross_reference: PMID:15303745
database_cross_reference: PMID:16517646
database_cross_reference: PMID:18706888
database_cross_reference: PMID:19905000
database_cross_reference: PMID:19908827
database_cross_reference: PMID:20568549
database_cross_reference: PMID:24171421
database_cross_reference: Reaxys:3587189
database_cross_reference: Wikipedia:Hydrogen
has_exact_synonym: dihydrogen
has_obo_namespace: chebi_ontology
has_related_synonym: E 949
has_related_synonym: E-949
has_related_synonym: E949
has_related_synonym: H2
has_related_synonym: Hydrogen
has_related_synonym: molecular hydrogen
id: CHEBI:18276
in_subset: 3 STAR

2,5-didehydro-D-gluconic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_33507
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2,5-didehydro-D-gluconate
imported from: chebi.owl
formula: C6H8O7
inchi: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1
inchikey: RXMWXENJQAINCC-DMTCNVIQSA-N
mass: 192.12350
monoisotopicmass: 192.027
smiles: OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O
has_alternative_id: CHEBI:1070
has_alternative_id: CHEBI:19378
database_cross_reference: CAS:2595-33-7
database_cross_reference: KEGG:C02780
has_exact_synonym: D-threo-hexo-2,5-diulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-Diketogluconic acid
has_related_synonym: 2,5-Dioxo-D-gluconic acid
has_related_synonym: 2,5-diketo-D-gluconic acid
has_related_synonym: D-threo-2,5-Hexodiulosonic acid
id: CHEBI:18281
in_subset: 3 STAR

nucleobase
type: Class
subclass of: CHEBI_38101
definition: That part of DNA or RNA that may be involved in pairing.
imported from: chebi.owl
has_alternative_id: CHEBI:13873
has_alternative_id: CHEBI:25598
has_alternative_id: CHEBI:2995
database_cross_reference: KEGG:C00701
database_cross_reference: Wikipedia:Nucleobase
has_obo_namespace: chebi_ontology
has_related_synonym: Base
has_related_synonym: a nucleobase
has_related_synonym: nucleobases
id: CHEBI:18282
in_subset: 3 STAR

L-fucose
type: Class
subclass of: CHEBI_33984
definition: Any form of fucose having L configuration.
imported from: chebi.owl
formula: C6H12O5
mass: 164.15648
has_alternative_id: CHEBI:13102
has_alternative_id: CHEBI:21293
database_cross_reference: CAS:2438-80-4
database_cross_reference: PMID:20877283
has_exact_synonym: 6-deoxy-L-galactose
has_exact_synonym: L-fucose
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-L-fucose
has_related_synonym: (-)-fucose
has_related_synonym: L-(-)-fucose
has_related_synonym: L-Fuc
has_related_synonym: L-galactomethylose
id: CHEBI:18287
in_subset: 3 STAR

thiamine(1+) diphosphate chloride
type: Class
subclass of: CHEBI_36094
definition: An organic chloride salt of thiamine(1+) diphosphate.
imported from: chebi.owl
formula: C12H19ClN4O7P2S
inchikey: YXVCLPJQTZXJLH-UHFFFAOYSA-N
mass: 460.76824
monoisotopicmass: 460.014
smiles: [Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1
has_alternative_id: CHEBI:26943
has_alternative_id: CHEBI:31427
database_cross_reference: Beilstein:3875902
database_cross_reference: CAS:154-87-0
database_cross_reference: DrugBank:DB01987
database_cross_reference: KEGG:D01225
database_cross_reference: Reaxys:3875902
has_exact_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride
has_related_synonym: Coenzymate
has_related_synonym: Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide
has_related_synonym: cocarboxilasa
has_related_synonym: cocarboxylase
has_related_synonym: cocarboxylasum
has_related_synonym: thiamine diphosphate chloride
has_related_synonym: thiamine pyrophosphate
id: CHEBI:18290
in_subset: 3 STAR

chondroitin 6'-sulfate
type: Class
subclass of: CHEBI_37397
definition: A chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar.
imported from: chebi.owl
formula: H2O(C14H21NO14S)n
has_alternative_id: CHEBI:13991
has_alternative_id: CHEBI:23223
has_alternative_id: CHEBI:3675
database_cross_reference: CAS:25322-46-7
database_cross_reference: KEGG:C00635
database_cross_reference: MetaCyc:Chondroitin-Sulfate-C
database_cross_reference: PMID:7538297
database_cross_reference: PMID:8686873
database_cross_reference: Reaxys:11312765
database_cross_reference: Reaxys:9896922
has_exact_synonym: Chondroitin 6'-sulfate
has_exact_synonym: chondroitin 6'-sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: Chondroitin 6-sulfate
has_related_synonym: Chondroitin sulfate C
has_related_synonym: chondroitin 6-(hydrogen sulfate)
id: CHEBI:18296
in_subset: 3 STAR

1-C-(indol-3-yl)glycerol 3-phosphate
type: Class
subclass of: sn-glycerol 3-phosphates
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
imported from: chebi.owl
formula: C11H14NO6P
inchi: InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)
inchikey: NQEQTYPJSIEPHW-UHFFFAOYSA-N
mass: 287.20570
monoisotopicmass: 287.056
smiles: OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12
has_alternative_id: CHEBI:11201
has_alternative_id: CHEBI:12417
has_alternative_id: CHEBI:24825
has_alternative_id: CHEBI:5915
database_cross_reference: Beilstein:289763
database_cross_reference: CAS:4220-97-7
database_cross_reference: KEGG:C03506
has_exact_synonym: 2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (3-Indolyl)-glycerol phosphate
has_related_synonym: 1-(Indol-3-yl)glycerol 3-phosphate
has_related_synonym: C1-(3-Indolyl)-glycerol 3-phosphate
has_related_synonym: IGPS
has_related_synonym: Indole-3-glycerophosphate
has_related_synonym: Indoleglycerol phosphate
id: CHEBI:18299
in_subset: 3 STAR

maleic acid
type: Class
subclass of: butenedioic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: maleate
definition: A butenedioic acid in which the double bond has cis- (Z)-configuration.
imported from: chebi.owl
formula: C4H4O4
inchi: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
inchikey: VZCYOOQTPOCHFL-UPHRSURJSA-N
mass: 116.07216
monoisotopicmass: 116.011
smiles: OC(=O)\C=C/C(O)=O
has_alternative_id: CHEBI:25119
has_alternative_id: CHEBI:43836
has_alternative_id: CHEBI:6653
database_cross_reference: Beilstein:1903639
database_cross_reference: Beilstein:605762
database_cross_reference: CAS:110-16-7
database_cross_reference: DrugBank:DB04299
database_cross_reference: Gmelin:49854
database_cross_reference: HMDB:HMDB0000176
database_cross_reference: KEGG:C01384
database_cross_reference: KNApSAcK:C00007417
database_cross_reference: MetaCyc:MALEATE
database_cross_reference: PDBeChem:MAE
database_cross_reference: PMID:10952545
database_cross_reference: PMID:11386868
database_cross_reference: PMID:22770225
database_cross_reference: PMID:9591280
database_cross_reference: Reaxys:605762
database_cross_reference: Wikipedia:Maleic_acid
has_exact_synonym: (2Z)-but-2-enedioic acid
has_exact_synonym: MALEIC ACID
has_exact_synonym: Maleic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (Z)-2-butenedioic acid
has_related_synonym: (Z)-butenedioic acid
has_related_synonym: H2male
has_related_synonym: cis-1,2-ethylenedicarboxylic acid
has_related_synonym: cis-Butenedioic acid
has_related_synonym: cis-but-2-enedioic acid
has_related_synonym: toxilic acid
id: CHEBI:18300
in_subset: 3 STAR

phosphatidyl-L-serine
type: Class
subclass of: CHEBI_35766
subclass of: CHEBI_60971
subclass of: CHEBI_84135
definition: A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine.
imported from: chebi.owl
formula: C8H12NO10P
mass: 313.156
monoisotopicmass: 313.020
has_alternative_id: CHEBI:14801
has_alternative_id: CHEBI:26041
has_alternative_id: CHEBI:8137
database_cross_reference: DrugBank:DB00144
database_cross_reference: HMDB:HMDB0014291
database_cross_reference: KEGG:C02737
database_cross_reference: MetaCyc:L-1-PHOSPHATIDYL-SERINE
database_cross_reference: PMID:10540156
database_cross_reference: PMID:15533308
database_cross_reference: PMID:19687511
database_cross_reference: PMID:23543734
database_cross_reference: PMID:3106116
database_cross_reference: PMID:3196084
database_cross_reference: PMID:4153523
database_cross_reference: PMID:8204602
database_cross_reference: PMID:8626656
database_cross_reference: PMID:9677350
database_cross_reference: Patent:EP2322184
database_cross_reference: Patent:HK1046237
database_cross_reference: Patent:US2011098249
database_cross_reference: Wikipedia:Phosphatidylserine
has_obo_namespace: chebi_ontology
has_related_synonym: PS
has_related_synonym: Phosphatidylserine
has_related_synonym: Ptd-L-Ser
has_related_synonym: phosphatidyl-L-serines
id: CHEBI:18303
in_subset: 3 STAR

hydroquinone O-beta-D-glucopyranoside
type: Class
subclass of: beta-D-glucoside
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage.
imported from: chebi.owl
formula: C12H16O7
inchi: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
inchikey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
mass: 272.25120
monoisotopicmass: 272.090
has_alternative_id: CHEBI:14417
has_alternative_id: CHEBI:2806
database_cross_reference: Beilstein:89673
database_cross_reference: CAS:497-76-7
database_cross_reference: Drug_Central:4267
database_cross_reference: HMDB:HMDB0029943
database_cross_reference: KEGG:C06186
database_cross_reference: KNApSAcK:C00002638
database_cross_reference: LINCS:LSM-5255
database_cross_reference: MetaCyc:HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE
database_cross_reference: PMID:15287073
database_cross_reference: PMID:9518563
database_cross_reference: Reaxys:89673
database_cross_reference: Wikipedia:Arbutin
has_exact_synonym: 4-hydroxyphenyl beta-D-glucopyranoside
has_exact_synonym: hydroquinone O-beta-D-glucopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Arbutin
has_related_synonym: Hydroquinone-O-beta-D-glucopyranoside
has_related_synonym: Ursin
has_related_synonym: Uvasol
has_related_synonym: p-hydroxyphenyl beta-D-glucopyranoside
has_related_synonym: p-hydroxyphenyl beta-D-glucoside
id: CHEBI:18305
in_subset: 3 STAR

thiamine(1+) carboxylic acid
type: Class
subclass of: thiamine
imported from: chebi.owl
formula: C12H15N4O2S
inchi: InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1
inchikey: QNGQHEBFAUOYHC-UHFFFAOYSA-O
mass: 279.33926
monoisotopicmass: 279.092
smiles: Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1
has_alternative_id: CHEBI:15228
has_alternative_id: CHEBI:25749
has_alternative_id: CHEBI:26942
has_alternative_id: CHEBI:9531
database_cross_reference: Beilstein:3693053
database_cross_reference: KEGG:C02892
has_exact_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid
has_related_synonym: Thiamin acetic acid
has_related_synonym: Thiamine acetic acid
has_related_synonym: thiamine acetic acid
id: CHEBI:18306
in_subset: 3 STAR

acrylic acid
type: Class
subclass of: CHEBI_79020
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group.
imported from: chebi.owl
formula: C3H4O2
inchi: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
inchikey: NIXOWILDQLNWCW-UHFFFAOYSA-N
mass: 72.06266
monoisotopicmass: 72.021
smiles: OC(=O)C=C
has_alternative_id: CHEBI:19766
has_alternative_id: CHEBI:19768
has_alternative_id: CHEBI:35853
has_alternative_id: CHEBI:40714
has_alternative_id: CHEBI:8487
database_cross_reference: Beilstein:635743
database_cross_reference: CAS:79-10-7
database_cross_reference: DrugBank:DB02579
database_cross_reference: Gmelin:1817
database_cross_reference: HMDB:HMDB0031647
database_cross_reference: KEGG:C00511
database_cross_reference: LIPID_MAPS_instance:LMFA01030193
database_cross_reference: MetaCyc:MY148411
database_cross_reference: MetaCyc:MY149879
database_cross_reference: PDBeChem:AKR
database_cross_reference: PMID:24650085
database_cross_reference: PMID:24673501
database_cross_reference: Reaxys:635743
database_cross_reference: Wikipedia:Acrylic_acid
has_exact_synonym: ACRYLIC ACID
has_exact_synonym: Acrylic acid
has_exact_synonym: prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Propenoic acid
has_related_synonym: Acrylate
has_related_synonym: Propenoate
has_related_synonym: Propenoic acid
has_related_synonym: Vinylformic acid
has_related_synonym: acroleic acid
has_related_synonym: ethylenecarboxylic acid
id: CHEBI:18308
in_subset: 3 STAR

alkane
type: Class
subclass of: hydrocarbon
subclass of: CHEBI_33653
definition: An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
imported from: chebi.owl
formula: CH3R
monoisotopicmass: 15.023
smiles: C[*]
has_alternative_id: CHEBI:13435
has_alternative_id: CHEBI:22317
has_alternative_id: CHEBI:2576
database_cross_reference: KEGG:C01371
has_exact_synonym: Alkane
has_exact_synonym: alkane
has_exact_synonym: alkanes
has_obo_namespace: chebi_ontology
has_related_synonym: Alkan
has_related_synonym: RH
has_related_synonym: alcane
has_related_synonym: alcanes
has_related_synonym: alcano
has_related_synonym: alcanos
has_related_synonym: an alkane
id: CHEBI:18310
in_subset: 3 STAR

1,4-dithiothreitol
type: Class
subclass of: 1,4-dimercaptobutane-2,3-diol
subclass of: thiol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_63247
definition: The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol.
imported from: chebi.owl
formula: C4H10O2S2
inchi: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
inchikey: VHJLVAABSRFDPM-UHFFFAOYSA-N
mass: 154.25100
monoisotopicmass: 154.012
smiles: OC(CS)C(O)CS
has_alternative_id: CHEBI:11174
has_alternative_id: CHEBI:23854
has_alternative_id: CHEBI:4664
database_cross_reference: Beilstein:8144556
database_cross_reference: CAS:3483-12-3
database_cross_reference: DrugBank:DB04447
database_cross_reference: KEGG:C00265
database_cross_reference: LINCS:LSM-36870
database_cross_reference: PMID:16901854
database_cross_reference: PMID:18022205
database_cross_reference: PMID:23673948
database_cross_reference: PMID:24124079
database_cross_reference: PMID:7592847
has_exact_synonym: 1,4-Dithiothreitol
has_exact_synonym: 1,4-dithiothreitol
has_exact_synonym: rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (R*,R*)-1,4-dimercapto-2,3-butanediol
has_related_synonym: Cleland's reagent
has_related_synonym: DL-threo-1,4-Dimercapto-2,3-butanediol
has_related_synonym: DTL
has_related_synonym: DTT
has_related_synonym: Dithiothreitol
has_related_synonym: Dithiotreitol
has_related_synonym: rac-Dithiothreitol
has_related_synonym: threo-1,4-Dimercapto-2,3-butanediol
id: CHEBI:18320
in_subset: 3 STAR

1-(sn-glycero-3-phospho)-1D-myo-inositol
type: Class
subclass of: sn-glycerol 3-phosphates
subclass of: CHEBI_84140
definition: A myo-inositol monophosphate derivative that is 1D-myo-inositol substituted at position 1 by an sn-glycero-3-phospho group.
imported from: chebi.owl
formula: C9H19O11P
inchi: InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1
inchikey: BMVUIWJCUQSHLZ-UJGXJMNGSA-N
mass: 334.21430
monoisotopicmass: 334.066
has_alternative_id: CHEBI:10645
has_alternative_id: CHEBI:11200
has_alternative_id: CHEBI:26695
database_cross_reference: HMDB:HMDB0011649
database_cross_reference: KEGG:C01225
database_cross_reference: MetaCyc:CPD-541
database_cross_reference: Reaxys:3219210
has_exact_synonym: 1-(sn-glycero-3-Phospho)-1D-myo-inositol
has_exact_synonym: 1-(sn-glycero-3-phospho)-1D-myo-inositol
has_exact_synonym: 1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Phosphoglyceroinositol
has_related_synonym: Glyerophosphoinositol
has_related_synonym: GroPIns
has_related_synonym: sn-glycero-3-Phospho-1-inositol
id: CHEBI:18321
in_subset: 3 STAR

keratan 6'-sulfate
type: Class
subclass of: CHEBI_60924
definition: A keratan sulfate with random sulfation at the 6'-position.
imported from: chebi.owl
has_alternative_id: CHEBI:14491
has_alternative_id: CHEBI:24955
has_alternative_id: CHEBI:6119
has_obo_namespace: chebi_ontology
id: CHEBI:18331
in_subset: 3 STAR

D-arabinitol
type: Class
subclass of: arabinitol
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-arabinitol
definition: The D-enantiomer of arabinitol.
imported from: chebi.owl
formula: C5H12O5
inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
inchikey: HEBKCHPVOIAQTA-QWWZWVQMSA-N
mass: 152.14580
monoisotopicmass: 152.068
smiles: OC[C@@H](O)C(O)[C@H](O)CO
has_alternative_id: CHEBI:12912
has_alternative_id: CHEBI:20916
has_alternative_id: CHEBI:4105
database_cross_reference: CAS:488-82-4
database_cross_reference: HMDB:HMDB0000568
database_cross_reference: KEGG:C01904
database_cross_reference: KNApSAcK:C00001156
database_cross_reference: PMID:10921974
database_cross_reference: PMID:23261427
database_cross_reference: PMID:8204415
database_cross_reference: Reaxys:1720520
database_cross_reference: Wikipedia:D-arabinitol
has_exact_synonym: D-Arabinitol
has_exact_synonym: D-arabinitol
has_obo_namespace: chebi_ontology
has_related_synonym: D-Arabinol
has_related_synonym: D-Arabitol
has_related_synonym: D-Lyxitol
id: CHEBI:18333
in_subset: 3 STAR

adenosine 5'-(pentahydrogen tetraphosphate)
type: Class
subclass of: CHEBI_37067
subclass of: CHEBI_37096
definition: A purine ribonucleoside 5'-tetraphosphate having adenine as the nucleobase.
imported from: chebi.owl
formula: C10H17N5O16P4
inchikey: WWMWAMFHUSTZTA-KQYNXXCUSA-N
mass: 587.16090
monoisotopicmass: 586.962
has_alternative_id: CHEBI:13738
has_alternative_id: CHEBI:22248
has_alternative_id: CHEBI:2478
database_cross_reference: KEGG:C03483
database_cross_reference: PDBeChem:AQP
has_exact_synonym: adenosine 5'-(pentahydrogen tetraphosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: Adenosine 5'-tetraphosphate
has_related_synonym: Adenosine tetraphosphate
id: CHEBI:18334
in_subset: 3 STAR

pyridoxamine 5'-phosphate
type: Class
subclass of: methylpyridines
subclass of: CHEBI_36970
subclass of: CHEBI_38182
subclass of: CHEBI_38198
subclass of: Restriction
  on property: has functional parent
  some values from: pyridoxamine
definition: A vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine.
imported from: chebi.owl
formula: C8H13N2O5P
inchi: InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
inchikey: ZMJGSOSNSPKHNH-UHFFFAOYSA-N
mass: 248.17306
monoisotopicmass: 248.056
smiles: Cc1ncc(COP(O)(O)=O)c(CN)c1O
has_alternative_id: CHEBI:14979
has_alternative_id: CHEBI:14980
has_alternative_id: CHEBI:26427
has_alternative_id: CHEBI:45037
has_alternative_id: CHEBI:8670
database_cross_reference: Beilstein:233653
database_cross_reference: CAS:529-96-4
database_cross_reference: COMe:MOL000123
database_cross_reference: HMDB:HMDB0001555
database_cross_reference: KEGG:C00647
database_cross_reference: KNApSAcK:C00007506
database_cross_reference: PDBeChem:PMP
database_cross_reference: PMID:1783639
database_cross_reference: PMID:18491919
database_cross_reference: PMID:22445054
database_cross_reference: PMID:2580028
database_cross_reference: Reaxys:233653
has_exact_synonym: Pyridoxamine 5'-phosphate
has_exact_synonym: [4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
has_related_synonym: Pyridoxamine 5'-phosphoric acid
has_related_synonym: Pyridoxamine 5-phosphate
has_related_synonym: Pyridoxamine 5-phosphoric acid
has_related_synonym: Pyridoxamine phosphate
has_related_synonym: pyridoxamine 5'-(dihydrogen phosphate)
id: CHEBI:18335
in_subset: 3 STAR

vanillin
type: Class
subclass of: benzaldehydes
subclass of: monomethoxybenzene
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35617
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
inchikey: MWOOGOJBHIARFG-UHFFFAOYSA-N
mass: 152.14730
monoisotopicmass: 152.047
smiles: [H]C(=O)c1ccc(O)c(OC)c1
has_alternative_id: CHEBI:15302
has_alternative_id: CHEBI:1842
has_alternative_id: CHEBI:20380
has_alternative_id: CHEBI:48387
database_cross_reference: Beilstein:472792
database_cross_reference: CAS:121-33-5
database_cross_reference: Gmelin:3596
database_cross_reference: KEGG:C00755
database_cross_reference: KEGG:D00091
database_cross_reference: KNApSAcK:C00002683
database_cross_reference: KNApSAcK:C00029531
database_cross_reference: PDBeChem:V55
database_cross_reference: UM-BBD_compID:c0193
database_cross_reference: Wikipedia:Vanillin
has_exact_synonym: 4-hydroxy-3-methoxybenzaldehyde
has_exact_synonym: Vanillin
has_obo_namespace: chebi_ontology
has_related_synonym: 3-methoxy-4-hydroxybenzaldehyde
has_related_synonym: 4-Hydroxy-3-methoxy-benzaldehyde
has_related_synonym: 4-Hydroxy-3-methoxybenzaldehyde
has_related_synonym: 4-formyl-2-methoxyphenol
has_related_synonym: 4-hydroxy 3-methoxybenzaldehyde
has_related_synonym: 4-hydroxy-3-methoxybenzaldehyde
has_related_synonym: 4-hydroxy-m-anisaldehyde
has_related_synonym: Vanillaldehyde
has_related_synonym: methylprotocatechuic aldehyde
has_related_synonym: p-hydroxy-m-methoxybenzaldehyde
has_related_synonym: p-vanillin
has_related_synonym: vaniline
has_related_synonym: vanillaldehyde
has_related_synonym: vanillic aldehyde
id: CHEBI:18346
in_subset: 3 STAR

diphosphate(4-)
type: Class
subclass of: CHEBI_35782
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33019
imported from: chebi.owl
formula: O7P2
inchi: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
inchikey: XPPKVPWEQAFLFU-UHFFFAOYSA-J
mass: 173.94332
monoisotopicmass: 173.912
smiles: [O-]P([O-])(=O)OP([O-])([O-])=O
has_alternative_id: CHEBI:13420
has_alternative_id: CHEBI:42009
database_cross_reference: CAS:14000-31-8
database_cross_reference: Gmelin:26938
database_cross_reference: KEGG:C00013
database_cross_reference: PDBeChem:DPO
has_exact_synonym: diphosphate
has_exact_synonym: mu-oxido-bis(trioxidophosphate)(4-)
has_exact_synonym: mu-oxo-hexaoxodiphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: DIPHOSPHATE
has_related_synonym: Diphosphat
has_related_synonym: Diphosphate
has_related_synonym: P2O7(4-)
has_related_synonym: PPi
has_related_synonym: Pyrophosphat
has_related_synonym: Pyrophosphate
has_related_synonym: [O3POPO3](4-)
has_related_synonym: pyrophosphate ion
id: CHEBI:18361
in_subset: 3 STAR

phosphate(3-)
type: Class
subclass of: CHEBI_35780
subclass of: CHEBI_79387
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_43474
definition: A phosphate ion that is the conjugate base of hydrogenphosphate.
imported from: chebi.owl
formula: O4P
inchi: InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
inchikey: NBIIXXVUZAFLBC-UHFFFAOYSA-K
mass: 94.97136
monoisotopicmass: 94.953
smiles: [O-]P([O-])([O-])=O
has_alternative_id: CHEBI:14791
has_alternative_id: CHEBI:45024
has_alternative_id: CHEBI:7793
database_cross_reference: Beilstein:3903772
database_cross_reference: CAS:14265-44-2
database_cross_reference: Gmelin:1997
database_cross_reference: KEGG:C00009
database_cross_reference: PDBeChem:PO4
database_cross_reference: Reaxys:3903772
has_exact_synonym: phosphate
has_exact_synonym: tetraoxidophosphate(3-)
has_exact_synonym: tetraoxophosphate(3-)
has_exact_synonym: tetraoxophosphate(V)
has_obo_namespace: chebi_ontology
has_related_synonym: Orthophosphate
has_related_synonym: PHOSPHATE ION
has_related_synonym: PO4(3-)
has_related_synonym: Phosphate
has_related_synonym: [PO4](3-)
id: CHEBI:18367
in_subset: 3 STAR

dermatan sulfate
type: Class
subclass of: CHEBI_35722
subclass of: CHEBI_37395
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 4439
definition: Any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units.
imported from: chebi.owl
formula: H2O.(C14H20NO13S)n
has_alternative_id: CHEBI:14127
has_alternative_id: CHEBI:23644
has_alternative_id: CHEBI:4440
database_cross_reference: Beilstein:8390617
database_cross_reference: CAS:24967-94-0
database_cross_reference: KEGG:C00426
has_obo_namespace: chebi_ontology
has_related_synonym: Chondroitin sulfate B
has_related_synonym: Dermatan L-iduronate
has_related_synonym: beta-Heparin
id: CHEBI:18376
in_subset: 3 STAR

nitrile
type: Class
subclass of: cyanides
definition: 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.
imported from: chebi.owl
formula: CNR
mass: 26.01740
monoisotopicmass: 26.003
smiles: [*]C#N
has_alternative_id: CHEBI:13212
has_alternative_id: CHEBI:13426
has_alternative_id: CHEBI:13660
has_alternative_id: CHEBI:25547
has_alternative_id: CHEBI:7584
database_cross_reference: KEGG:C00726
has_exact_synonym: Nitrile
has_exact_synonym: nitrile
has_exact_synonym: nitriles
has_obo_namespace: chebi_ontology
has_related_synonym: Nitril
has_related_synonym: R-CN
has_related_synonym: a nitrile
has_related_synonym: nitrilos
id: CHEBI:18379
in_subset: 3 STAR

thiamine(1+)
type: Class
subclass of: thiamine
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_49107
imported from: chebi.owl
formula: C12H17N4OS
inchi: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
inchikey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
mass: 265.35574
monoisotopicmass: 265.112
smiles: Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
has_alternative_id: CHEBI:15227
has_alternative_id: CHEBI:26941
has_alternative_id: CHEBI:46393
has_alternative_id: CHEBI:9530
database_cross_reference: Beilstein:3595616
database_cross_reference: DrugBank:DB00152
database_cross_reference: Drug_Central:2832
database_cross_reference: Gmelin:334462
database_cross_reference: KEGG:C00378
database_cross_reference: KEGG:D08580
database_cross_reference: KNApSAcK:C00000775
database_cross_reference: LINCS:LSM-5996
database_cross_reference: PDBeChem:VIB
database_cross_reference: Wikipedia:Thiamine
has_exact_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM
has_related_synonym: Aneurin
has_related_synonym: Antiberiberi factor
has_related_synonym: Thiamin
has_related_synonym: Thiamine
has_related_synonym: Vitamin B1
has_related_synonym: thiamine
has_related_synonym: thiamine(1+) ion
has_related_synonym: thiaminium
id: CHEBI:18385
in_subset: 3 STAR

D-gluconate
type: Class
subclass of: gluconate
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33198
definition: A gluconate having D-configuration.
imported from: chebi.owl
formula: C6H11O7
inchi: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1
inchikey: RGHNJXZEOKUKBD-SQOUGZDYSA-M
mass: 195.14730
monoisotopicmass: 195.050
has_alternative_id: CHEBI:12955
has_alternative_id: CHEBI:20983
has_alternative_id: CHEBI:20985
database_cross_reference: Beilstein:3906521
database_cross_reference: Gmelin:83544
database_cross_reference: HMDB:HMDB0000625
database_cross_reference: KEGG:C00257
database_cross_reference: MetaCyc:GLUCONATE
database_cross_reference: PMID:17439666
database_cross_reference: Reaxys:3906521
has_exact_synonym: D-gluconate
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3,4,5,6-pentahydroxyhexanoate
has_related_synonym: Dextronate
has_related_synonym: Glycogenate
has_related_synonym: Glyconate
has_related_synonym: Maltonate
id: CHEBI:18391
in_subset: 3 STAR

6-O-alpha-D-glucopyranosyl-D-fructofuranose
type: Class
subclass of: CHEBI_35378
subclass of: CHEBI_50699
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 6 via a glycosidic linkage. It is found in honey and sugarcane.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1
inchikey: PVXPPJIGRGXGCY-TZLCEDOOSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:12197
has_alternative_id: CHEBI:20686
has_alternative_id: CHEBI:7893
database_cross_reference: Beilstein:1435314
database_cross_reference: CAS:13718-94-0
database_cross_reference: CAS:15132-06-6
database_cross_reference: KEGG:C01742
database_cross_reference: KEGG:G01241
database_cross_reference: MetaCyc:CPD-230
database_cross_reference: PMID:17548953
database_cross_reference: PMID:21895946
database_cross_reference: PMID:22133441
database_cross_reference: PMID:22264450
database_cross_reference: PMID:24866943
database_cross_reference: Patent:EP1328647
database_cross_reference: Patent:WO0218603
database_cross_reference: Reaxys:1435314
has_exact_synonym: 6-O-alpha-D-Glucopyranosyl-D-fructofuranose
has_exact_synonym: 6-O-alpha-D-glucopyranosyl-D-fructofuranose
has_obo_namespace: chebi_ontology
has_related_synonym: Palatinose
has_related_synonym: isomaltulose
id: CHEBI:18394
in_subset: 3 STAR

2-phenylethylamine
type: Class
subclass of: aralkylamine
subclass of: alkaloid
subclass of: CHEBI_50048
definition: A phenylethylamine having the phenyl substituent at the 2-position.
imported from: chebi.owl
formula: C8H11N
inchi: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
inchikey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
mass: 121.17960
monoisotopicmass: 121.089
smiles: NCCc1ccccc1
has_alternative_id: CHEBI:14782
has_alternative_id: CHEBI:25965
has_alternative_id: CHEBI:8063
database_cross_reference: Beilstein:507488
database_cross_reference: CAS:64-04-0
database_cross_reference: DrugBank:DB04325
database_cross_reference: ECMDB:ECMDB02654
database_cross_reference: Gmelin:50120
database_cross_reference: HMDB:HMDB0012275
database_cross_reference: KEGG:C05332
database_cross_reference: KNApSAcK:C00001426
database_cross_reference: PDBeChem:PEA
database_cross_reference: PMID:20390105
database_cross_reference: PMID:21191624
database_cross_reference: PMID:23225177
database_cross_reference: PMID:23564683
database_cross_reference: PMID:7906896
database_cross_reference: Reaxys:507488
database_cross_reference: Wikipedia:2-phenylethylamine
has_exact_synonym: 2-Phenylethylamine
has_exact_synonym: 2-phenylethanamine
has_obo_namespace: chebi_ontology
has_related_synonym: Phenethylamine
has_related_synonym: Phenylethylamine
has_related_synonym: benzeneethanamine
has_related_synonym: beta-Phenylethylamine
has_related_synonym: beta-aminoethylbenzene
has_related_synonym: beta-phenethylamine
id: CHEBI:18397
in_subset: 3 STAR

linear maltodextrin
type: Class
subclass of: maltodextrin
imported from: chebi.owl
has_alternative_id: CHEBI:14514
has_alternative_id: CHEBI:25139
has_alternative_id: CHEBI:6666
database_cross_reference: KEGG:C01935
database_cross_reference: KEGG:D02329
database_cross_reference: KEGG:G10495
database_cross_reference: Wikipedia:Maltodextrin
has_exact_synonym: Linear maltodextrin
has_obo_namespace: chebi_ontology
has_related_synonym: Maltodextrin
id: CHEBI:18398
in_subset: 3 STAR

phenylacetate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: acetate
subclass of: Restriction
  on property: is conjugate base of
  some values from: phenylacetic acid
definition: A monocarboxylic acid anion that is the conjugate base of phenylacetic acid.
imported from: chebi.owl
formula: C8H7O2
inchi: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1
inchikey: WLJVXDMOQOGPHL-UHFFFAOYSA-M
mass: 135.13998
monoisotopicmass: 135.045
smiles: [O-]C(=O)Cc1ccccc1
has_alternative_id: CHEBI:14779
has_alternative_id: CHEBI:25975
database_cross_reference: Beilstein:3539899
database_cross_reference: Gmelin:327522
database_cross_reference: MetaCyc:PHENYLACETATE
database_cross_reference: Reaxys:3539899
database_cross_reference: UM-BBD_compID:c0211
has_exact_synonym: phenylacetate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-phenylethanoate
has_related_synonym: phenylacetate anion
has_related_synonym: phenylacetate(1-)
has_related_synonym: phenylacetic acid anion
id: CHEBI:18401
in_subset: 3 STAR

L-arabinitol
type: Class
subclass of: arabinitol
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-arabinitol
definition: The L-enantiomer of arabinitol.
imported from: chebi.owl
formula: C5H12O5
inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
inchikey: HEBKCHPVOIAQTA-IMJSIDKUSA-N
mass: 152.14578
monoisotopicmass: 152.068
smiles: OC[C@H](O)C(O)[C@@H](O)CO
has_alternative_id: CHEBI:13073
has_alternative_id: CHEBI:21234
has_alternative_id: CHEBI:6184
database_cross_reference: CAS:7643-75-6
database_cross_reference: HMDB:HMDB0001851
database_cross_reference: KEGG:C00532
database_cross_reference: MetaCyc:L-ARABITOL
database_cross_reference: PMID:13525419
database_cross_reference: PMID:17979222
database_cross_reference: PMID:21742908
database_cross_reference: PMID:22306314
database_cross_reference: PMID:22609752
database_cross_reference: PMID:22810910
database_cross_reference: PMID:23287496
database_cross_reference: PMID:23436125
database_cross_reference: PMID:23713061
database_cross_reference: PMID:24193245
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
has_exact_synonym: L-Arabinitol
has_exact_synonym: L-arabinitol
has_obo_namespace: chebi_ontology
has_related_synonym: L-Arabinol
has_related_synonym: L-Arabitol
has_related_synonym: L-Lyxitol
has_related_synonym: L-arabinol
has_related_synonym: L-arabitol
has_related_synonym: L-lyxitol
id: CHEBI:18403
in_subset: 3 STAR

pyridoxal 5'-phosphate
type: Class
subclass of: methylpyridines
subclass of: CHEBI_36970
subclass of: CHEBI_38182
subclass of: CHEBI_38187
subclass of: Restriction
  on property: has functional parent
  some values from: pyridoxal
definition: The monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal.
imported from: chebi.owl
formula: C8H10NO6P
inchi: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
inchikey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
mass: 247.14190
monoisotopicmass: 247.025
smiles: [H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O
has_alternative_id: CHEBI:14977
has_alternative_id: CHEBI:234571
has_alternative_id: CHEBI:26424
has_alternative_id: CHEBI:358848
has_alternative_id: CHEBI:45145
has_alternative_id: CHEBI:8668
database_cross_reference: Beilstein:234749
database_cross_reference: CAS:54-47-7
database_cross_reference: COMe:MOL000108
database_cross_reference: DrugBank:DB00114
database_cross_reference: Drug_Central:3506
database_cross_reference: Gmelin:465416
database_cross_reference: HMDB:HMDB0001491
database_cross_reference: KEGG:C00018
database_cross_reference: KNApSAcK:C00007503
database_cross_reference: PDBeChem:PLP
database_cross_reference: PMID:14651974
database_cross_reference: PMID:16277678
database_cross_reference: PMID:18491919
database_cross_reference: PMID:6339724
database_cross_reference: PMID:7284379
database_cross_reference: PMID:9866693
database_cross_reference: Reaxys:234749
database_cross_reference: Wikipedia:Pyridoxal_phosphate
has_exact_synonym: (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
has_exact_synonym: Pyridoxal 5'-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde
has_related_synonym: 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate
has_related_synonym: PLP
has_related_synonym: PYRIDOXAL-5'-PHOSPHATE
has_related_synonym: Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester
has_related_synonym: Pyridoxal 5-phosphate
has_related_synonym: Pyridoxal phosphate
has_related_synonym: codecarboxylase
has_related_synonym: pyridoxal 5'-(dihydrogen phosphate)
has_related_synonym: pyridoxal 5-monophosphoric acid ester
id: CHEBI:18405
in_subset: 3 STAR

cobamamide
type: Class
subclass of: cobalamins
subclass of: CHEBI_33913
definition: A member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12.
imported from: chebi.owl
formula: C72H100CoN18O17P
inchikey: ZIHHMGTYZOSFRC-OUCXYWSSSA-L
mass: 1579.58180
monoisotopicmass: 1578.658
has_alternative_id: CHEBI:13739
has_alternative_id: CHEBI:23340
has_alternative_id: CHEBI:3797
database_cross_reference: Beilstein:4122932
database_cross_reference: CAS:13870-90-1
database_cross_reference: Gmelin:439994
database_cross_reference: HMDB:HMDB0002086
database_cross_reference: KEGG:C00194
database_cross_reference: MetaCyc:ADENOSYLCOBALAMIN
database_cross_reference: PDBeChem:B1Z
database_cross_reference: PMID:11792214
database_cross_reference: PMID:12093296
database_cross_reference: PMID:17011224
database_cross_reference: Reaxys:4122932
database_cross_reference: Wikipedia:Cobamamide
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide
has_exact_synonym: Cobamamide
has_obo_namespace: chebi_ontology
has_related_synonym: (5,6-Dimethylbenzimidazolyl)cobamide coenzyme
has_related_synonym: (5,6-dimethylbenzimidazolyl)cobamide coenzyme
has_related_synonym: 5'-Deoxy-5'-adenosyl vitamin B12
has_related_synonym: 5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide
has_related_synonym: 5'-Deoxy-5'-adenosylcobalamin
has_related_synonym: 5'-deoxyadenosyl vitamin B12
has_related_synonym: 5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide
has_related_synonym: 5'-deoxyadenosylcobalamin
has_related_synonym: 5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide
has_related_synonym: 5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide
has_related_synonym: Adenosylcob(III)alamin
has_related_synonym: Adenosylcobalamin
has_related_synonym: AdoCbl
has_related_synonym: Calomide
has_related_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide
has_related_synonym: Cobalamin coenzyme
has_related_synonym: Coenzyme B12
has_related_synonym: DBC coenzyme
has_related_synonym: DMBC coenzyme
has_related_synonym: Deoxyadenosylcobalamin
has_related_synonym: Dibencozide
has_related_synonym: Funacomide
has_related_synonym: Vitamin B12 coenzyme
has_related_synonym: adenosylcob(III)alamin
has_related_synonym: adenosylcobalamin
has_related_synonym: alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
has_related_synonym: cobamamid
has_related_synonym: cobamamida
has_related_synonym: cobamamide
has_related_synonym: cobamamidum
has_related_synonym: cobamide coenzyme
has_related_synonym: coenzyme B-12
id: CHEBI:18408
in_subset: 3 STAR

laminarabiose
type: Class
subclass of: glycosylglucose
definition: A glycosylglucose consisting of D-glucose with undefined anomeric stereochemistry and a beta-D-glucosyl residue attached at the 3-position.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1
inchikey: QIGJYVCQYDKYDW-LCOYTZNXSA-N
mass: 342.29650
monoisotopicmass: 342.116
has_alternative_id: CHEBI:11747
has_alternative_id: CHEBI:6363
database_cross_reference: Beilstein:1292730
database_cross_reference: CAS:34980-39-7
database_cross_reference: KEGG:C02048
database_cross_reference: KEGG:G00357
database_cross_reference: KNApSAcK:C00001137
database_cross_reference: PDBeChem:LB2
has_exact_synonym: Laminarabiose
has_exact_synonym: beta-D-glucopyranosyl-(1->3)-D-glucopyranose
has_exact_synonym: laminarabiose
has_obo_namespace: chebi_ontology
has_related_synonym: 3-O-(beta-D-Glucopyranosyl)-D-glucose
has_related_synonym: 3-beta-D-Glucosyl-D-glucose
has_related_synonym: Laminariaceae
has_related_synonym: Laminaribiose
has_related_synonym: beta-D-Glc-(1->3)-D-Glc
has_related_synonym: beta-D-Glcp-(1->3)-D-Glcp
has_related_synonym: beta-D-Glup-(1->3)-D-Glu
has_related_synonym: beta-D-glucosyl-(1->3)-D-glucose
has_related_synonym: betaGlcbeta(1-3)Glc
id: CHEBI:18411
in_subset: 3 STAR

magnesium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_39127
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Mg
inchi: InChI=1S/Mg/q+2
inchikey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
mass: 24.30500
monoisotopicmass: 23.985
smiles: [Mg++]
has_alternative_id: CHEBI:13379
has_alternative_id: CHEBI:25112
has_alternative_id: CHEBI:49736
has_alternative_id: CHEBI:6635
database_cross_reference: CAS:22537-22-0
database_cross_reference: Gmelin:6857
database_cross_reference: KEGG:C00305
database_cross_reference: PDBeChem:MG
has_exact_synonym: magnesium cation
has_exact_synonym: magnesium(2+)
has_exact_synonym: magnesium(2+) ion
has_exact_synonym: magnesium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: MAGNESIUM ION
has_related_synonym: Mg(2+)
has_related_synonym: Mg2+
has_related_synonym: magnesium, doubly charged positive ion
has_related_synonym: magnesium, ion (Mg(2+))
id: CHEBI:18420
in_subset: 3 STAR

sulfur dioxide
type: Class
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S
inchi: InChI=1S/O2S/c1-3-2
inchikey: RAHZWNYVWXNFOC-UHFFFAOYSA-N
mass: 64.06480
monoisotopicmass: 63.962
smiles: O=S=O
has_alternative_id: CHEBI:45789
has_alternative_id: CHEBI:8992
has_alternative_id: CHEBI:9351
database_cross_reference: CAS:7446-09-5
database_cross_reference: Gmelin:1443
database_cross_reference: KEGG:C05532
database_cross_reference: KEGG:C09306
database_cross_reference: KEGG:D05961
database_cross_reference: PDBeChem:SO2
has_exact_synonym: SULFUR DIOXIDE
has_exact_synonym: Sulfur dioxide
has_exact_synonym: dioxidosulfur
has_exact_synonym: sulfur dioxide
has_obo_namespace: chebi_ontology
has_related_synonym: R-764
has_related_synonym: SO2
has_related_synonym: Schwefel(IV)-oxid
has_related_synonym: Schwefeldioxid
has_related_synonym: [SO2]
has_related_synonym: sulfurous anhydride
has_related_synonym: sulfurous oxide
has_related_synonym: sulphur dioxide
id: CHEBI:18422
in_subset: 3 STAR

4-hydroxy-3-polyprenylbenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: CHEBI_78840
definition: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by any polyprenyl group.
imported from: chebi.owl
formula: (C5H8)nC7H6O3
mass: 0.0
database_cross_reference: KEGG:C05848
database_cross_reference: MetaCyc:4-Hydroxy-3-polyprenylbenzoates
has_obo_namespace: chebi_ontology
id: CHEBI:1845
in_subset: 3 STAR

dantrolene sodium hemiheptahydrate
type: Class
subclass of: CHEBI_35505
definition: A hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium.
imported from: chebi.owl
formula: C28H32N8Na2O17
inchi: InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;
inchikey: LTWQNYPDAUSXBC-CDJGKPBYSA-L
mass: 798.57660
monoisotopicmass: 798.168
smiles: O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\N2CC(=O)[N-]C2=O)o1
database_cross_reference: CAS:24868-20-0
database_cross_reference: DrugBank:DB01219
database_cross_reference: KEGG:D02274
database_cross_reference: PMID:10354395
database_cross_reference: PMID:3806610
has_exact_synonym: sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)
has_obo_namespace: chebi_ontology
has_related_synonym: DANTROLENE SODIUM
has_related_synonym: dantrolene sodium
id: CHEBI:184644
in_subset: 3 STAR

(1->3,1->4)-beta-D-glucan
type: Class
subclass of: beta-D-glucan
definition: A beta-D-glucan of more than 20 D-glucose residues joined by beta-(1->3) and beta-(1->4) glycosidic linkages.
imported from: chebi.owl
has_alternative_id: CHEBI:62773
has_obo_namespace: chebi_ontology
has_related_synonym: (1->3,1->4)-beta-D-glucans
has_related_synonym: beta-1,3-1,4-glucan
id: CHEBI:18504
in_subset: 3 STAR

(R)-3-chloro-1,2-propanediol
type: Class
subclass of: 3-chloropropane-1,2-diol
definition: The (R)-stereoisomer of 3-chloro-1,2-propanediol.
imported from: chebi.owl
formula: C3H7ClO2
inchi: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1
inchikey: SSZWWUDQMAHNAQ-VKHMYHEASA-N
mass: 110.53900
monoisotopicmass: 110.013
smiles: OC[C@@H](O)CCl
database_cross_reference: CAS:57090-45-6
database_cross_reference: Reaxys:2202928
has_exact_synonym: (2R)-3-chloropropane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-alpha-chlorohydrin
id: CHEBI:18663
in_subset: 3 STAR

3-chloropropane-1,2-diol
type: Class
subclass of: chloropropane-1,2-diol
definition: A chloropropane-1,2-diol that is propane-1,2-diol substituted by a chloro group at position 3.
imported from: chebi.owl
formula: C3H7ClO2
inchi: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
inchikey: SSZWWUDQMAHNAQ-UHFFFAOYSA-N
mass: 110.53918
monoisotopicmass: 110.013
smiles: OCC(O)CCl
database_cross_reference: Beilstein:635684
database_cross_reference: CAS:96-24-2
database_cross_reference: Gmelin:68752
database_cross_reference: KEGG:C18676
database_cross_reference: UM-BBD_compID:c0078
has_exact_synonym: 3-chloropropane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (RS)-3-chloro-1,2-propanediol
has_related_synonym: 1-chloro-2,3-propanediol
has_related_synonym: 3-Monochloro-1,2-propanediol
has_related_synonym: 3-chloro-1,2-propanediol
has_related_synonym: alpha-chlorohydrin
has_related_synonym: chlorodeoxyglycerol
id: CHEBI:18721
in_subset: 3 STAR

(1->3)-beta-D-xylan
type: Class
subclass of: CHEBI_37166
imported from: chebi.owl
database_cross_reference: KEGG:C00938
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3beta-D-xylan
id: CHEBI:18924
in_subset: 1 STAR

delta-lactone
type: Class
subclass of: lactone
definition: A lactone having a six-membered lactone ring.
imported from: chebi.owl
has_exact_synonym: delta-lactone
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5-lactone
has_related_synonym: 1,5-lactones
has_related_synonym: delta-lactona
has_related_synonym: delta-lactonas
has_related_synonym: delta-lactones
id: CHEBI:18946
in_subset: 3 STAR

chondroitin 4'-sulfate 1-(6'-L-aspartate)
type: Class
subclass of: chondroitin 4'-sulfate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 1-aspartic acid ester with 6-chondroitin 4-sulfate
has_related_synonym: 1-chondroitin sulfate-L-aspartic acid ester
has_related_synonym: poly[beta-1,4-D-glucopyranuronosyl-beta-1,3-(2-acetylamino-2-deoxy-4-sulfate D-galactosyl)]beta-1,4-D-glucopyranuronosyl-beta-1,3-(2-acetylamino-2-deoxy-4-sulfate-6-(1-L-aspartyl)-D-galactose)
id: CHEBI:19036
in_subset: 1 STAR

4-methylumbelliferone beta-D-glucuronide
type: Class
subclass of: beta-D-glucosiduronic acid
subclass of: coumarins
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_75050
subclass of: Restriction
  on property: has functional parent
  some values from: 4-methylumbelliferone
definition: A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position.
imported from: chebi.owl
formula: C16H16O9
inchi: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
inchikey: ARQXEQLMMNGFDU-JHZZJYKESA-N
mass: 352.293
monoisotopicmass: 352.079
database_cross_reference: CAS:6160-80-1
database_cross_reference: KEGG:C11584
database_cross_reference: Reaxys:53625
has_exact_synonym: 4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Methylumbelliferone glucuronide
has_related_synonym: 4-Methylumbelliferyl beta-glucuronide
has_related_synonym: 4-Methylumbelliferyl glucuronide
id: CHEBI:1904
in_subset: 3 STAR

2',3'-cyclic pyrimidine nucleotide
type: Class
subclass of: 2',3'-cyclic nucleotide
subclass of: CHEBI_36983
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2',3'-cyclic pyrimidine nucleotides
id: CHEBI:19218
in_subset: 3 STAR

2'-O-methyl-5-methyluridine
type: Class
subclass of: methyluridine
definition: A methyluridine that consists of uridine bearing two methyl substituents located at position C-5 on the uracil ring and position O-2' on the ribose ring.
imported from: chebi.owl
formula: C11H16N2O6
inchi: InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1
inchikey: YHRRPHCORALGKQ-FDDDBJFASA-N
mass: 272.25450
monoisotopicmass: 272.101
database_cross_reference: CAS:55486-09-4
database_cross_reference: PMID:10793657
database_cross_reference: PMID:528973
database_cross_reference: Reaxys:6606922
has_exact_synonym: 5-methyl-2'-O-methyluridine
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-O-Methylribothymidine
has_related_synonym: tm
id: CHEBI:19226
in_subset: 3 STAR

2'-O-methyluridine
type: Class
subclass of: methyluridine
definition: A methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.
imported from: chebi.owl
formula: C10H14N2O6
inchi: InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1
inchikey: SXUXMRMBWZCMEN-ZOQUXTDFSA-N
mass: 258.22800
monoisotopicmass: 258.085
database_cross_reference: CAS:2140-76-3
database_cross_reference: PMID:5864715
database_cross_reference: Patent:EP978561
database_cross_reference: Patent:US6323185
database_cross_reference: Patent:US6355785
database_cross_reference: Patent:WO2009120878
database_cross_reference: Patent:WO2010101951
database_cross_reference: Reaxys:755710
has_exact_synonym: 2'-O-methyluridine
has_obo_namespace: chebi_ontology
has_related_synonym: O(2')-Methyluridine
has_related_synonym: um
id: CHEBI:19227
in_subset: 3 STAR

2'-O-methylcytidine
type: Class
subclass of: methylcytidine
imported from: chebi.owl
formula: C10H15N3O5
inchi: InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
inchikey: RFCQJGFZUQFYRF-ZOQUXTDFSA-N
mass: 257.24332
monoisotopicmass: 257.101
database_cross_reference: Beilstein:619844
database_cross_reference: CAS:2140-72-9
has_exact_synonym: 2'-O-methylcytidine
has_obo_namespace: chebi_ontology
has_related_synonym: O(2')-Methylcytidine
has_related_synonym: O(2')-methylcytidine
id: CHEBI:19228
in_subset: 3 STAR

2'-deoxyribonucleoside 3'-monophosphate
type: Class
subclass of: 2'-deoxyribonucleoside monophosphate
subclass of: CHEBI_37014
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-deoxyribonucleoside 3'-monophosphates
id: CHEBI:19252
in_subset: 3 STAR

purine 2'-deoxyribonucleoside
type: Class
subclass of: 2'-deoxyribonucleoside
subclass of: CHEBI_60173
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine 2'-deoxyribonucleosides
id: CHEBI:19254
in_subset: 3 STAR

pyrimidine 2'-deoxyribonucleoside
type: Class
subclass of: 2'-deoxyribonucleoside
subclass of: CHEBI_68472
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine 2'-deoxyribonucleosides
id: CHEBI:19255
in_subset: 3 STAR

2'-deoxyribonucleoside monophosphate
type: Class
subclass of: nucleoside 5'-monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-deoxyribonucleoside monophosphates
id: CHEBI:19257
in_subset: 3 STAR

2'-deoxyribonucleotide
type: Class
subclass of: 2-deoxyribose phosphate
subclass of: deoxyaldopentose phosphate
subclass of: CHEBI 4431
subclass of: CHEBI_47018
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-deoxyribonucleotides
id: CHEBI:19260
in_subset: 3 STAR

2,3-bis(4-hydroxyphenyl)-1,2-propanediol
type: Class
subclass of: propane-1,2-diols
imported from: chebi.owl
formula: C15H16O4
inchi: InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2
inchikey: ABSPGUJLBOZTPT-UHFFFAOYSA-N
mass: 260.286
monoisotopicmass: 260.105
smiles: OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1
has_alternative_id: CHEBI:31072
database_cross_reference: CAS:139755-03-6
database_cross_reference: KEGG:C13634
database_cross_reference: UM-BBD_compID:c0790
has_exact_synonym: 2,3-Bis(4-hydroxyphenyl)-1,2-propanediol
has_exact_synonym: 2,3-bis(4-hydroxyphenyl)-1,2-propanediol
has_obo_namespace: chebi_ontology
id: CHEBI:19304
in_subset: 1 STAR

2,3-bisphosphoglycerate
type: Class
subclass of: CHEBI_61304
imported from: chebi.owl
formula: C3H3O10P2
inchi: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5
inchikey: XOHUEYCVLUUEJJ-UHFFFAOYSA-I
mass: 260.99740
monoisotopicmass: 260.920
smiles: [O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O
has_exact_synonym: 2,3-bis(phosphonatooxy)propanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-diphosphoglycerate
id: CHEBI:19324
in_subset: 3 STAR

2-aminopentanoic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_83925
subclass of: Restriction
  on property: has functional parent
  some values from: valeric acid
definition: An alpha-amino acid that is valeric acid which is substituted at position 2 by an amino group.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
inchikey: SNDPXSYFESPGGJ-UHFFFAOYSA-N
mass: 117.14630
monoisotopicmass: 117.079
smiles: CCCC(N)C(O)=O
database_cross_reference: CAS:760-78-1
database_cross_reference: DrugBank:DB04185
database_cross_reference: Reaxys:1721160
database_cross_reference: Wikipedia:Norvaline
has_exact_synonym: norvaline
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Aminovaleric acid
has_related_synonym: 2-aminopentanoic acids
has_related_synonym: 2-aminovaleric acids
has_related_synonym: DL-Norvaline
has_related_synonym: DL-alpha-aminovaleric acid
has_related_synonym: Nva
has_related_synonym: alpha-DL-aminopentanoic acid
has_related_synonym: alpha-aminopentanoic acid
has_related_synonym: alpha-aminovaleric acid
has_related_synonym: norvalines
id: CHEBI:19475
in_subset: 3 STAR

5'-acylphosphouridine
type: Class
subclass of: uridine 5'-phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 5'-acylphosphouridines
id: CHEBI:1954
in_subset: 3 STAR

5'-benzoylphosphoadenosine
type: Class
subclass of: 5'-acylphosphoadenosine
imported from: chebi.owl
formula: C17H18N5O8P
database_cross_reference: KEGG:C06433
has_exact_synonym: 5'-Benzoylphosphoadenosine
has_obo_namespace: chebi_ontology
id: CHEBI:1955
in_subset: 2 STAR

2-deoxyribose phosphate
type: Class
subclass of: deoxyaldopentose phosphate
definition: A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose.
imported from: chebi.owl
has_alternative_id: CHEBI:60749
has_obo_namespace: chebi_ontology
has_related_synonym: 2-deoxyribose phosphates
has_related_synonym: deoxyribose phosphate
id: CHEBI:19569
in_subset: 3 STAR

5'-butyrylphosphouridine
type: Class
subclass of: 5'-acylphosphouridine
imported from: chebi.owl
formula: C13H19N2O10P
database_cross_reference: KEGG:C06436
has_exact_synonym: 5'-Butyrylphosphouridine
has_obo_namespace: chebi_ontology
id: CHEBI:1957
in_subset: 2 STAR

2-hydroxyisophthalic acid
type: Class
subclass of: hydroxybenzoic acid
subclass of: benzenedicarboxylic acid
subclass of: CHEBI_33853
definition: A benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group.
imported from: chebi.owl
formula: C8H6O5
inchi: InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
inchikey: WVDGHGISNBRCAO-UHFFFAOYSA-N
mass: 182.13020
monoisotopicmass: 182.022
smiles: OC(=O)c1cccc(C(O)=O)c1O
has_alternative_id: CHEBI:34290
database_cross_reference: CAS:606-19-9
database_cross_reference: KEGG:C14097
database_cross_reference: Reaxys:2102863
database_cross_reference: UM-BBD_compID:c0729
has_exact_synonym: 2-hydroxybenzene-1,3-dicarboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-1,3-benzenedicarboxylic acid
id: CHEBI:19643
in_subset: 3 STAR

2-thiocytidine
type: Class
subclass of: cytidines
imported from: chebi.owl
formula: C9H13N3O4S
inchi: InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1
inchikey: RHFUOMFWUGWKKO-XVFCMESISA-N
mass: 259.28334
monoisotopicmass: 259.063
database_cross_reference: Beilstein:542509
database_cross_reference: CAS:13239-97-9
has_exact_synonym: 4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione
has_obo_namespace: chebi_ontology
id: CHEBI:19780
in_subset: 3 STAR

3'-deoxydihydrostreptomycin
type: Class
subclass of: streptomycins
definition: Any member of the class of streptomycins that is dihydrostreptomycin in which the hydroxy group at position 3' is replaced by a hydrogen.
imported from: chebi.owl
has_alternative_id: CHEBI:1338
has_obo_namespace: chebi_ontology
id: CHEBI:19848
in_subset: 3 STAR

3-(3-amino-3-carboxypropyl)uridine
type: Class
subclass of: uridines
definition: A derivative of uridine, bearing an additional 3-amino-3-carboxypropyl substituent at position 5 on the uracil ring.
imported from: chebi.owl
formula: C13H19N3O8
inchi: InChI=1S/C13H19N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h2,4,6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22)/t6?,7-,9-,10-,11-/m1/s1
inchikey: YXNIEZJFCGTDKV-JANFQQFMSA-N
mass: 345.30530
monoisotopicmass: 345.117
database_cross_reference: CAS:52745-94-5
database_cross_reference: PMID:18776434
database_cross_reference: PMID:378998
database_cross_reference: PMID:4597321
database_cross_reference: PMID:4598734
database_cross_reference: PMID:6190001
database_cross_reference: PMID:7049245
database_cross_reference: Reaxys:901755
has_exact_synonym: 3-(3-amino-3-carboxypropyl)uridine
has_obo_namespace: chebi_ontology
has_related_synonym: (acp(3))u
has_related_synonym: Nucleoside X
id: CHEBI:19928
in_subset: 3 STAR

3-(S-L-cysteinyl)-L-aspartic acid
type: Class
subclass of: L-cysteine thioether
imported from: chebi.owl
has_exact_synonym: 3-(S-L-cysteinyl)-L-aspartic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3S)-2-amino-3-[(R)-2-amino-2-carboxyethyl]thio-butanedioic acid
has_related_synonym: (2S,3S,6R)-2,6-diamino-3-carboxy-4-thiaheptanedioic acid
has_related_synonym: 3-carboxy-L-lanthionine
id: CHEBI:19938
in_subset: 1 STAR

3-chloroacrylic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_36685
subclass of: Restriction
  on property: has functional parent
  some values from: acrylic acid
definition: A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine.
imported from: chebi.owl
formula: C3H3ClO2
inchi: InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)
inchikey: MHMUCYJKZUZMNJ-UHFFFAOYSA-N
mass: 106.50800
monoisotopicmass: 105.982
smiles: [H]C(=CCl)C(O)=O
has_alternative_id: CHEBI:62082
database_cross_reference: CAS:2345-61-1
database_cross_reference: KEGG:C06614
database_cross_reference: Reaxys:14713319
has_exact_synonym: 3-chloroprop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-chloro-2-propenoic acids
has_related_synonym: 3-chloroacrylic acids
id: CHEBI:19982
in_subset: 3 STAR

3-hydroxybutyric acid
type: Class
subclass of: hydroxybutyric acid
subclass of: CHEBI_35969
subclass of: CHEBI_78954
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_37054
definition: A straight-chain 3-hydroxy monocarboxylic acid comprising a butyric acid core with a single hydroxy substituent in the 3- position; a ketone body whose levels are raised during ketosis, used as an energy source by the brain during fasting in humans. Also used to synthesise biodegradable plastics.
imported from: chebi.owl
formula: C4H8O3
inchi: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
inchikey: WHBMMWSBFZVSSR-UHFFFAOYSA-N
mass: 104.10452
monoisotopicmass: 104.047
smiles: CC(O)CC(O)=O
database_cross_reference: Beilstein:773861
database_cross_reference: CAS:300-85-6
database_cross_reference: HMDB:HMDB0000357
database_cross_reference: LIPID_MAPS_instance:LMFA01050005
database_cross_reference: PMID:10855969
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17579249
database_cross_reference: PMID:6061736
database_cross_reference: Reaxys:773861
database_cross_reference: Wikipedia:3-hydroxybutyrate
has_exact_synonym: 3-hydroxybutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (1)-3-Hydroxybutyric acid
has_related_synonym: 3 HBA
has_related_synonym: 3-Hydroxybuttersaeure
has_related_synonym: 3-OH-butyric acid
has_related_synonym: BHBA
has_related_synonym: DL-beta-Hydroxybutyric acid
has_related_synonym: beta-Hydroxy-n-butyric acid
has_related_synonym: beta-Hydroxybuttersaeure
has_related_synonym: beta-hydroxy-n-butyric acid
has_related_synonym: beta-hydroxybutanoic acid
has_related_synonym: beta-hydroxybutyric acid
id: CHEBI:20067
in_subset: 3 STAR

3-methoxyanthranilate
type: Class
subclass of: aminobenzoate
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3-methoxyanthranilic acid
definition: An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid.
imported from: chebi.owl
formula: C8H8NO3
inchi: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1
inchikey: SXOPCLUOUFQBJV-UHFFFAOYSA-M
mass: 166.15406
monoisotopicmass: 166.050
smiles: COc1cccc(C([O-])=O)c1N
database_cross_reference: KEGG:C05831
has_exact_synonym: 2-amino-3-methoxybenzoate
has_obo_namespace: chebi_ontology
id: CHEBI:20109
in_subset: 3 STAR

3-methylsalicylaldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: salicylaldehyde
definition: A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group.
imported from: chebi.owl
formula: C8H8O2
inchi: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
inchikey: IPPQNXSAJZOTJZ-UHFFFAOYSA-N
mass: 136.14790
monoisotopicmass: 136.052
smiles: [H]C(=O)c1cccc(C)c1O
has_alternative_id: CHEBI:34343
database_cross_reference: Beilstein:1099377
database_cross_reference: CAS:824-42-0
database_cross_reference: KEGG:C14087
database_cross_reference: PMID:21222144
database_cross_reference: Patent:CN101851225
database_cross_reference: Reaxys:1099377
database_cross_reference: UM-BBD_compID:c0718
has_exact_synonym: 2-hydroxy-3-methylbenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 3-methyl-2-hydroxybenzaldehyde
has_related_synonym: 3-methylsalicylic aldehyde
id: CHEBI:20110
in_subset: 3 STAR

3-methylcytidine
type: Class
subclass of: methylcytidine
imported from: chebi.owl
formula: C10H15N3O5
inchi: InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1
inchikey: RDPUKVRQKWBSPK-ZOQUXTDFSA-N
mass: 257.24332
monoisotopicmass: 257.101
database_cross_reference: Beilstein:620605
database_cross_reference: CAS:2140-64-9
has_obo_namespace: chebi_ontology
has_related_synonym: 3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine
id: CHEBI:20129
in_subset: 3 STAR

3-methylsalicylic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
inchikey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
mass: 152.14730
monoisotopicmass: 152.047
smiles: Cc1cccc(C(O)=O)c1O
database_cross_reference: CAS:83-40-9
database_cross_reference: HMDB:HMDB0002390
database_cross_reference: KEGG:C14088
database_cross_reference: LINCS:LSM-25625
database_cross_reference: PMID:4850727
database_cross_reference: PMID:4932011
database_cross_reference: PMID:5866726
database_cross_reference: Reaxys:2086811
has_exact_synonym: 2-hydroxy-3-methylbenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-Cresotinic acid
has_related_synonym: 2-Hydroxy-3-methylbenzoic acid
has_related_synonym: 2-Hydroxy-m-toluic acid
has_related_synonym: 3-MS
has_related_synonym: 3-Methyl-2-hydroxybenzoic acid
has_related_synonym: 3-Methylsalicylsaeure
has_related_synonym: Cresotic acid
has_related_synonym: Cresotinic acid
has_related_synonym: Homosalicylic acid
has_related_synonym: Hydroxytoluylsaeure
has_related_synonym: acide hydroxytoluique
has_related_synonym: acido hidroxitoluico
has_related_synonym: acidum hydroxytoluicum
has_related_synonym: beta-Cresotinic acid
has_related_synonym: hydroxytoluic acid
has_related_synonym: o-Cresotic acid
has_related_synonym: o-Cresotinic acid
has_related_synonym: o-Homosalicylic acid
id: CHEBI:20141
in_subset: 3 STAR

3-oxopentanoate
type: Class
subclass of: 3-oxo fatty acid anion
subclass of: oxopentanoates
imported from: chebi.owl
formula: C5H7O3
inchi: InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1
inchikey: FHSUFDYFOHSYHI-UHFFFAOYSA-M
mass: 115.10728
monoisotopicmass: 115.040
smiles: CCC(=O)CC([O-])=O
database_cross_reference: Beilstein:3933943
has_exact_synonym: 3-oxopentanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-oxovalerate
id: CHEBI:20177
in_subset: 3 STAR

4-acetylcytidine
type: Class
subclass of: cytidines
imported from: chebi.owl
formula: C11H17N3O6
inchi: InChI=1S/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1
inchikey: BCZUPRDAAVVBSO-MJXNYTJMSA-N
mass: 287.26930
monoisotopicmass: 287.112
has_obo_namespace: chebi_ontology
id: CHEBI:20305
in_subset: 3 STAR

4-chloroindole-3-acetic acid
type: Class
subclass of: CHEBI_37843
imported from: chebi.owl
formula: C10H8ClNO2
inchi: InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)
inchikey: WNCFBCKZRJDRKZ-UHFFFAOYSA-N
mass: 209.62876
monoisotopicmass: 209.024
smiles: OC(=O)Cc1c[nH]c2cccc(Cl)c12
database_cross_reference: Beilstein:170659
database_cross_reference: CAS:2519-61-1
has_exact_synonym: (4-chloro-1H-indol-3-yl)acetic acid
has_exact_synonym: 4-chloroindole-3-acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Cl-IAA
has_related_synonym: 4-chloro-1H-indole-3-acetic acid
has_related_synonym: 4-chloroindolyl-3-acetic acid
id: CHEBI:20339
in_subset: 3 STAR

4-formylsalicylic acid
type: Class
subclass of: aldehyde
subclass of: monohydroxybenzoic acid
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group.
imported from: chebi.owl
formula: C8H6O4
inchi: InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)
inchikey: JQSSYLDZHAPSJO-UHFFFAOYSA-N
mass: 166.13080
monoisotopicmass: 166.027
smiles: OC(=O)c1ccc(C=O)cc1O
has_alternative_id: CHEBI:34404
database_cross_reference: CAS:51572-88-4
database_cross_reference: KEGG:C14100
database_cross_reference: Reaxys:1102566
database_cross_reference: UM-BBD_compID:c0703
has_exact_synonym: 4-Formylsalicylic acid
has_exact_synonym: 4-formyl-2-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Formyl-2-hydroxybenzoic acid
has_related_synonym: 4-carboxy-3-hydroxybenzaldehyde
id: CHEBI:20367
in_subset: 3 STAR

4-hydroxyproline
type: Class
subclass of: CHEBI_86499
definition: A monohydroxyproline where the hydroxy group is located at the 4-position. It is found in fibrillar collagen.
imported from: chebi.owl
formula: C5H9NO3
inchi: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)
inchikey: PMMYEEVYMWASQN-UHFFFAOYSA-N
mass: 131.12990
monoisotopicmass: 131.058
smiles: OC1CNC(C1)C(O)=O
database_cross_reference: PMID:21988268
database_cross_reference: PMID:24563386
database_cross_reference: PMID:24695516
database_cross_reference: PMID:436278
database_cross_reference: Wikipedia:Hydroxyproline
has_exact_synonym: 4-hydroxyproline
has_obo_namespace: chebi_ontology
has_related_synonym: 4Hyp
id: CHEBI:20392
in_subset: 3 STAR

4-hydroxymethylsalicylaldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_33853
subclass of: CHEBI_33857
subclass of: Restriction
  on property: has functional parent
  some values from: salicylaldehyde
definition: A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2
inchikey: OWAQGWDSFNLJGH-UHFFFAOYSA-N
mass: 152.14730
monoisotopicmass: 152.047
smiles: [H]C(=O)c1ccc(CO)cc1O
has_alternative_id: CHEBI:34426
database_cross_reference: CAS:156605-23-1
database_cross_reference: KEGG:C14108
database_cross_reference: Reaxys:10335648
database_cross_reference: UM-BBD_compID:c0710
has_exact_synonym: 2-hydroxy-4-(hydroxymethyl)benzaldehyde
has_exact_synonym: 4-Hydroxymethylsalicylaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-4-hydroxymethyl-benzaldehyde
id: CHEBI:20414
in_subset: 3 STAR

4-hydroxymethylsalicylic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A monohydroxybenzoic acid consisting of salicylic acid having a hydroxymethyl group at the 4-position.
imported from: chebi.owl
formula: C8H8O4
inchi: InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)
inchikey: DSQWHAJLUOQMFI-UHFFFAOYSA-N
mass: 168.14670
monoisotopicmass: 168.042
smiles: OCc1ccc(C(O)=O)c(O)c1
database_cross_reference: CAS:106420-93-3
database_cross_reference: KEGG:C14109
database_cross_reference: Reaxys:15728199
has_exact_synonym: 2-hydroxy-4-(hydroxymethyl)benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-4-hydroxymethylbenzoic acid
has_related_synonym: 4-hydroxymethyl-2-hydroxybenzoic acid
id: CHEBI:20415
in_subset: 3 STAR

4-methylsalicylic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
definition: A monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position.
imported from: chebi.owl
formula: C8H8O3
inchi: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
inchikey: NJESAXZANHETJV-UHFFFAOYSA-N
mass: 152.14730
monoisotopicmass: 152.047
smiles: Cc1ccc(C(O)=O)c(O)c1
database_cross_reference: CAS:50-85-1
database_cross_reference: KEGG:C14103
database_cross_reference: Reaxys:2208140
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4-Cresotic acid
has_related_synonym: 2-Hydroxy-4-methylbenzoic acid
has_related_synonym: 2-Hydroxy-p-toluic acid
has_related_synonym: 4-Methyl-2-hydroxybenzoic acid
has_related_synonym: gamma-Cresotic acid
has_related_synonym: gamma-cresotic acid
has_related_synonym: m-Cresotic acid
has_related_synonym: m-Cresotinic acid
has_related_synonym: m-Homosalicylic acid
id: CHEBI:20450
in_subset: 3 STAR

4-thiouridine
type: Class
subclass of: thiouridine
subclass of: CHEBI_60783
definition: A thiouridine in which the oxygen replaced by sulfur is that at C-4.
imported from: chebi.owl
formula: C9H12N2O5S
inchi: InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
inchikey: ZLOIGESWDJYCTF-XVFCMESISA-N
mass: 260.26700
monoisotopicmass: 260.047
database_cross_reference: CAS:13957-31-8
database_cross_reference: Reaxys:28750
has_exact_synonym: 1-(beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-ribofuranosyl-4-thiouracil
has_related_synonym: s4u
has_related_synonym: thiouridine
id: CHEBI:20480
in_subset: 3 STAR

cefotaxime
type: Class
subclass of: cephalosporin
subclass of: CHEBI_36816
subclass of: CHEBI_38418
definition: A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups.
imported from: chebi.owl
formula: C16H17N5O7S2
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
inchikey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
mass: 455.46500
monoisotopicmass: 455.057
has_alternative_id: CHEBI:112504
has_alternative_id: CHEBI:3497
has_alternative_id: CHEBI:41475
database_cross_reference: Beilstein:1096643
database_cross_reference: CAS:63527-52-6
database_cross_reference: DrugBank:DB00493
database_cross_reference: Drug_Central:546
database_cross_reference: KEGG:C06885
database_cross_reference: KEGG:D07647
database_cross_reference: PDBeChem:CE3
database_cross_reference: PMID:10866367
database_cross_reference: PMID:11034276
database_cross_reference: PMID:11061623
database_cross_reference: PMID:11677129
database_cross_reference: PMID:12833570
database_cross_reference: PMID:1384868
database_cross_reference: PMID:14512220
database_cross_reference: PMID:1502708
database_cross_reference: PMID:15164972
database_cross_reference: PMID:15361989
database_cross_reference: PMID:15969234
database_cross_reference: PMID:1635063
database_cross_reference: PMID:17006042
database_cross_reference: PMID:17386217
database_cross_reference: PMID:18611527
database_cross_reference: PMID:19741292
database_cross_reference: PMID:21425867
database_cross_reference: PMID:24038683
database_cross_reference: PMID:24211456
database_cross_reference: PMID:9131470
database_cross_reference: Patent:DE2556736
database_cross_reference: Patent:DE2702501
database_cross_reference: Patent:US4098888
database_cross_reference: Patent:US4152432
database_cross_reference: Reaxys:1096643
database_cross_reference: Wikipedia:Cefotaxime
has_exact_synonym: 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_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
has_related_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
has_related_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
has_related_synonym: Cephotaxime
has_related_synonym: cefotaxima
has_related_synonym: cefotaxime
has_related_synonym: cefotaximum
id: CHEBI:204928
in_subset: 3 STAR

5-(carboxyhydroxymethyl)uridine
type: Class
subclass of: uridines
subclass of: CHEBI_49302
definition: Uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5.
imported from: chebi.owl
formula: C11H14N2O9
inchi: InChI=1S/C11H14N2O9/c14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t4-,5?,6-,7-,9-/m1/s1
inchikey: UVGCZRPOXXYZKH-QADQDURISA-N
mass: 318.23690
monoisotopicmass: 318.070
database_cross_reference: Reaxys:14099670
has_exact_synonym: 5-[carboxy(hydroxy)methyl]uridine
has_obo_namespace: chebi_ontology
has_related_synonym: chm(5)u
id: CHEBI:20530
in_subset: 3 STAR

5-aminosalicylaldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_33853
subclass of: CHEBI_48975
subclass of: CHEBI_50994
subclass of: Restriction
  on property: has functional parent
  some values from: salicylaldehyde
definition: A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group.
imported from: chebi.owl
formula: C7H7NO2
inchi: InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2
inchikey: BHLZAJPXLXRFAO-UHFFFAOYSA-N
mass: 137.13600
monoisotopicmass: 137.048
smiles: [H]C(=O)c1cc(N)ccc1O
database_cross_reference: Reaxys:3235403
database_cross_reference: UM-BBD_compID:c0747
has_exact_synonym: 5-amino-2-hydroxybenzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:20550
in_subset: 3 STAR

mesalaminate(1-)
type: Class
subclass of: aminobenzoate
subclass of: hydroxybenzoate
subclass of: Restriction
  on property: has functional parent
  some values from: salicylate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 6775
definition: A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C7H6NO3
inchi: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1
inchikey: KBOPZPXVLCULAV-UHFFFAOYSA-M
mass: 152.12740
monoisotopicmass: 152.035
smiles: Nc1ccc(O)c(c1)C([O-])=O
database_cross_reference: Beilstein:8144503
database_cross_reference: Reaxys:8144503
database_cross_reference: UM-BBD_compID:c0732
has_exact_synonym: 5-amino-2-hydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 5-aminosalicylate
has_related_synonym: 5-aminosalicylate anion
has_related_synonym: 5-aminosalicylate(1-)
has_related_synonym: mesalaminate
has_related_synonym: mesalaminate anion
id: CHEBI:20551
in_subset: 3 STAR

5-bromouridine
type: Class
subclass of: uridines
definition: A uridine having a bromo substituent at the 5-position.
imported from: chebi.owl
formula: C9H11BrN2O6
inchi: InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
inchikey: AGFIRQJZCNVMCW-UAKXSSHOSA-N
mass: 323.09752
monoisotopicmass: 321.980
database_cross_reference: Beilstein:33664
database_cross_reference: CAS:957-75-5
database_cross_reference: Gmelin:723432
database_cross_reference: PMID:3950402
has_exact_synonym: 5-bromouridine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-ribofuranosyl-5-bromo-uracil
has_related_synonym: 5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
has_related_synonym: BrU
id: CHEBI:20553
in_subset: 3 STAR

5-carboxymethylaminoethyl-2-thiouridine
type: Class
subclass of: thiouridine
imported from: chebi.owl
has_exact_synonym: 5-carboxymethylaminoethyl-2-thiouridine
has_obo_namespace: chebi_ontology
id: CHEBI:20555
in_subset: 1 STAR

5-carboxymethylaminoethyluridine
type: Class
subclass of: uridines
imported from: chebi.owl
has_exact_synonym: 5-carboxymethylaminoethyluridine
has_obo_namespace: chebi_ontology
id: CHEBI:20556
in_subset: 1 STAR

5-methoxyaminomethyl-2-thiouridine
type: Class
subclass of: thiouridine
definition: A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring.
imported from: chebi.owl
formula: C11H17N3O6S
inchi: InChI=1S/C11H17N3O6S/c1-19-12-2-5-3-14(11(21)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,21)/t6-,7-,8-,10-/m1/s1
inchikey: RJUNHHFZFRMZQQ-FDDDBJFASA-N
mass: 319.33400
monoisotopicmass: 319.084
database_cross_reference: Reaxys:22844922
has_exact_synonym: 5-[(methoxyamino)methyl]-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
has_obo_namespace: chebi_ontology
id: CHEBI:20596
in_subset: 3 STAR

5-methoxycarbonylmethyl-2-thiouridine
type: Class
subclass of: methyl ester
subclass of: thiouridine
definition: A thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring.
imported from: chebi.owl
formula: C12H16N2O7S
inchi: InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/t6-,8-,9-,11-/m1/s1
inchikey: HLZXTFWTDIBXDF-PNHWDRBUSA-N
mass: 332.33000
monoisotopicmass: 332.068
database_cross_reference: PMID:18755837
database_cross_reference: Reaxys:845703
has_exact_synonym: 5-(2-methoxy-2-oxoethyl)-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
has_obo_namespace: chebi_ontology
has_related_synonym: mcm(5)s(2)u
id: CHEBI:20597
in_subset: 3 STAR

5-methoxycarbonylmethyluridine
type: Class
subclass of: methyl ester
subclass of: uridines
definition: A derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring.
imported from: chebi.owl
formula: C12H16N2O8
inchi: InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
inchikey: YIZYCHKPHCPKHZ-PNHWDRBUSA-N
mass: 316.26400
monoisotopicmass: 316.091
database_cross_reference: CAS:29428-50-0
database_cross_reference: Reaxys:964573
has_exact_synonym: 5-(2-methoxy-2-oxoethyl)uridine
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Mcmu
has_related_synonym: mcm(5)u
has_related_synonym: methyl uridine 5-acetate
has_related_synonym: uridine 5-acetic acid methyl ester
id: CHEBI:20598
in_subset: 3 STAR

5-methoxyuridine
type: Class
subclass of: uridines
definition: A derivative of uridine, bearing an additional methoxy substituent at position 5 on the uracil ring.
imported from: chebi.owl
formula: C10H14N2O7
inchi: InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
inchikey: ZXIATBNUWJBBGT-JXOAFFINSA-N
mass: 274.22740
monoisotopicmass: 274.080
database_cross_reference: CAS:35542-01-9
database_cross_reference: PMID:418384
database_cross_reference: PMID:825391
database_cross_reference: PMID:825836
database_cross_reference: Reaxys:894316
has_exact_synonym: 5-methoxyuridine
has_obo_namespace: chebi_ontology
has_related_synonym: mo(5)u
id: CHEBI:20601
in_subset: 3 STAR

5-methyl-2-thiouridine
type: Class
subclass of: thiouridine
imported from: chebi.owl
formula: C10H14N2O5S
inchi: InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1
inchikey: SNNBPMAXGYBMHM-JXOAFFINSA-N
mass: 274.29464
monoisotopicmass: 274.062
database_cross_reference: CAS:32738-09-3
has_exact_synonym: 5-methyl-2-thiouridine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Thioribothymidine
has_related_synonym: Methyl thiouridine
has_related_synonym: s2t
id: CHEBI:20602
in_subset: 3 STAR

5-methylaminomethyluridine
type: Class
subclass of: uridines
definition: A derivative of uridine, bearing an additional methylaminomethyl substituent at position 5 on the uracil ring.
imported from: chebi.owl
formula: C11H17N3O6
inchi: InChI=1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1
inchikey: ZXQHKBUIXRFZBV-FDDDBJFASA-N
mass: 287.26920
monoisotopicmass: 287.112
database_cross_reference: Reaxys:5352147
has_exact_synonym: 5-[(methylamino)methyl]uridine
has_obo_namespace: chebi_ontology
has_related_synonym: mam(5)u
id: CHEBI:20605
in_subset: 3 STAR

5-methylcytidine
type: Class
subclass of: methylcytidine
imported from: chebi.owl
formula: C10H15N3O5
inchi: InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1
inchikey: ZAYHVCMSTBRABG-JXOAFFINSA-N
mass: 257.24332
monoisotopicmass: 257.101
database_cross_reference: Beilstein:89657
database_cross_reference: CAS:2140-61-6
has_obo_namespace: chebi_ontology
id: CHEBI:20607
in_subset: 3 STAR

2-aminopurines
type: Class
subclass of: aminopurine
definition: Any aminopurine having the amino substituent at the 2-position.
imported from: chebi.owl
has_exact_synonym: 2-aminopurines
has_obo_namespace: chebi_ontology
id: CHEBI:20702
in_subset: 3 STAR

6-aminopurines
type: Class
subclass of: aminopurine
definition: Any compound having 6-aminopurine (adenine) as part of its structure.
imported from: chebi.owl
database_cross_reference: PMID:1646334
database_cross_reference: PMID:18524423
database_cross_reference: PMID:7342604
has_exact_synonym: 6-aminopurines
has_obo_namespace: chebi_ontology
id: CHEBI:20706
in_subset: 3 STAR

6-phospho-2-dehydro-D-gluconate(3-)
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 6-phospho-2-dehydro-D-gluconate(1-)
imported from: chebi.owl
formula: C6H8O10P
inchi: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1
inchikey: ZKUSPPOKDDRMIU-JJYYJPOSSA-K
mass: 271.09548
monoisotopicmass: 270.986
smiles: O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O
database_cross_reference: Beilstein:6609981
has_exact_synonym: 6-O-phosphonato-D-arabino-hex-2-ulosonate
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-phosphonato-D-fructosonate
has_related_synonym: 6-phospho-2-dehydro-D-gluconate
id: CHEBI:20750
in_subset: 3 STAR

7-(beta-D-glucosyloxy)indole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: indolyl carbohydrate
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-glucose
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 7-(O-beta-glucosyloxy)indole-3-acetic acid
id: CHEBI:20774
in_subset: 1 STAR

7-hydroxyoxindole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 7-hydroxyoxyindole-3-acetic acids
id: CHEBI:20791
in_subset: 1 STAR

D-alloisoleucine
type: Class
subclass of: D-alpha-amino acid
subclass of: alloisoleucine
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_43433
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
inchikey: AGPKZVBTJJNPAG-CRCLSJGQSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC[C@H](C)[C@@H](N)C(O)=O
database_cross_reference: Beilstein:1721794
database_cross_reference: CAS:1509-35-9
database_cross_reference: Gmelin:1317451
has_exact_synonym: D-alloisoleucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S)-2-amino-3-methylpentanoic acid
has_related_synonym: allo-D-isoleucine
id: CHEBI:20899
in_subset: 3 STAR

galactose phosphate
type: Class
subclass of: aldohexose phosphate
imported from: chebi.owl
has_exact_synonym: galactose phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: galactose phosphates
id: CHEBI:20960
in_subset: 3 STAR

D-galactoside
type: Class
subclass of: galactoside
imported from: chebi.owl
has_alternative_id: CHEBI:4143
has_exact_synonym: D-galactoside
has_obo_namespace: chebi_ontology
has_related_synonym: D-galactosides
id: CHEBI:20961
in_subset: 3 STAR

cefoxitin
type: Class
subclass of: cephalosporin
subclass of: CHEBI_55429
subclass of: CHEBI_72588
definition: 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.
imported from: chebi.owl
formula: C16H17N3O7S2
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
inchikey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
mass: 427.45200
monoisotopicmass: 427.051
has_alternative_id: CHEBI:3500
has_alternative_id: CHEBI:41436
has_alternative_id: CHEBI:471714
has_alternative_id: CHEBI:658070
database_cross_reference: Beilstein:4216947
database_cross_reference: CAS:35607-66-0
database_cross_reference: DrugBank:DB01331
database_cross_reference: Drug_Central:550
database_cross_reference: HMDB:HMDB0015426
database_cross_reference: KEGG:C06887
database_cross_reference: KEGG:D02345
database_cross_reference: LINCS:LSM-5786
database_cross_reference: PDBeChem:CFX
database_cross_reference: PMID:12569987
database_cross_reference: PMID:17043131
database_cross_reference: PMID:17178800
database_cross_reference: PMID:17220412
database_cross_reference: PMID:17353248
database_cross_reference: PMID:17387156
database_cross_reference: PMID:17923492
database_cross_reference: PMID:18056283
database_cross_reference: PMID:18070972
database_cross_reference: PMID:2083978
database_cross_reference: PMID:8360877
database_cross_reference: Patent:DE2129675
database_cross_reference: Patent:DE2203653
database_cross_reference: Patent:US4297488
database_cross_reference: Reaxys:4216947
database_cross_reference: Wikipedia:Cefoxitin
has_exact_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
has_exact_synonym: 3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid
has_exact_synonym: Cefoxitin
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: CFX
has_related_synonym: Cephoxitin
has_related_synonym: Rephoxitin
has_related_synonym: cefoxitin
has_related_synonym: cefoxitina
has_related_synonym: cefoxitine
has_related_synonym: cefoxitinum
has_related_synonym: ceftoxitin
id: CHEBI:209807
in_subset: 3 STAR

D-gluconate adduct
type: Class
subclass of: CHEBI_33804
imported from: chebi.owl
has_exact_synonym: D-gluconate adduct
has_obo_namespace: chebi_ontology
has_related_synonym: D-gluconate adducts
id: CHEBI:20984
in_subset: 3 STAR

aldehydo-D-glucosamine
type: Class
subclass of: D-glucosamine
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42758
definition: The open-chain form of D-glucosamine.
imported from: chebi.owl
formula: C6H13NO5
inchi: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
inchikey: FZHXIRIBWMQPQF-SLPGGIOYSA-N
mass: 179.17116
monoisotopicmass: 179.079
database_cross_reference: Beilstein:1724602
database_cross_reference: CAS:3416-24-8
has_exact_synonym: 2-amino-2-deoxy-aldehydo-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal
has_related_synonym: 2-amino-2-deoxy-D-glucose
id: CHEBI:20993
in_subset: 3 STAR

aldehydo-D-glucosamine 6-phosphate
type: Class
subclass of: D-glucosamine 6-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: aldehydo-D-glucosamine
imported from: chebi.owl
formula: C6H14NO8P
inchi: InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
inchikey: AEJSSXDYDSUOOZ-SLPGGIOYSA-N
mass: 259.15106
monoisotopicmass: 259.046
database_cross_reference: Beilstein:1728864
database_cross_reference: CAS:3616-42-0
has_exact_synonym: 2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate
has_related_synonym: 2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)
has_related_synonym: D-glucosamine-6-phosphate
id: CHEBI:20995
in_subset: 3 STAR

D-glucose monophosphate
type: Class
subclass of: glucose phosphate
subclass of: aldohexose phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucose
imported from: chebi.owl
formula: C6H13O9P
has_exact_synonym: D-glucose monophosphate
has_obo_namespace: chebi_ontology
has_related_synonym: D-glucose monophosphates
id: CHEBI:21006
in_subset: 3 STAR

glucose phosphate
type: Class
subclass of: aldohexose phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glucose phosphates
id: CHEBI:21008
in_subset: 3 STAR

aldohexose phosphate
type: Class
subclass of: CHEBI_33447
subclass of: CHEBI_35131
subclass of: CHEBI_47878
imported from: chebi.owl
has_exact_synonym: aldohexose phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: aldohexose phosphates
id: CHEBI:21037
in_subset: 3 STAR

D-idaric acid
type: Class
subclass of: idaric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-idaric acid
definition: The D-enantiomer of idaric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1
inchikey: DSLZVSRJTYRBFB-MMPJQOAZSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Reaxys:1728119
has_exact_synonym: D-idaric acid
has_obo_namespace: chebi_ontology
id: CHEBI:21041
in_subset: 3 STAR

D-mannaric acid
type: Class
subclass of: mannaric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-mannaric acid
definition: The D-enantiomer of mannaric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1
inchikey: DSLZVSRJTYRBFB-LDHWTSMMSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Beilstein:1728112
database_cross_reference: Reaxys:1728112
has_exact_synonym: D-mannaric acid
has_obo_namespace: chebi_ontology
id: CHEBI:21049
in_subset: 3 STAR

D-altraric acid
type: Class
subclass of: altraric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-altraric acid
definition: The D-enantiomer of altraric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1
inchikey: DSLZVSRJTYRBFB-YCAKELIYSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Beilstein:1728115
database_cross_reference: Reaxys:1728115
has_exact_synonym: D-altraric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
has_related_synonym: D-talaric acid
id: CHEBI:21101
in_subset: 3 STAR

L-alaninamide
type: Class
subclass of: amino acid amide
subclass of: CHEBI_83943
definition: An amino acid amide that is L-alanine in which the carboxy OH group is replaced by NH2.
imported from: chebi.owl
formula: C3H8N2O
inchi: InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1
inchikey: HQMLIDZJXVVKCW-REOHCLBHSA-N
mass: 88.10840
monoisotopicmass: 88.064
smiles: C[C@H](N)C(N)=O
database_cross_reference: CAS:7324-05-2
database_cross_reference: MetaCyc:CPD-11636
database_cross_reference: Reaxys:1720240
has_exact_synonym: L-alaninamide
has_obo_namespace: chebi_ontology
has_related_synonym: Alanine amide
has_related_synonym: alaninamide
id: CHEBI:21217
in_subset: 3 STAR

L-erythrose
type: Class
subclass of: CHEBI_33946
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-erythrose
definition: The L-enantiomer of erythrose.
imported from: chebi.owl
formula: C4H8O4
inchi: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1
inchikey: YTBSYETUWUMLBZ-DMTCNVIQSA-N
mass: 120.10392
monoisotopicmass: 120.042
smiles: [H][C@](O)(CO)[C@]([H])(O)C=O
has_exact_synonym: L-erythro-tetrose
has_exact_synonym: L-erythrose
has_obo_namespace: chebi_ontology
has_related_synonym: L-(+)-Erythrose
id: CHEBI:21288
in_subset: 3 STAR

L-glutamyl ester
type: Class
subclass of: CHEBI_46874
subclass of: CHEBI_83982
definition: Any alpha-amino acid ester that is the ester of L-glutamic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: L-glutamyl esters
id: CHEBI:21313
in_subset: 3 STAR

L-idaric acid
type: Class
subclass of: idaric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-idaric acid
definition: The L-enantiomer of idaric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1
inchikey: DSLZVSRJTYRBFB-ORZLYADOSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: MetaCyc:CPD0-1090
database_cross_reference: PMID:10769114
database_cross_reference: Patent:US4845123
has_exact_synonym: L-idaric acid
has_obo_namespace: chebi_ontology
id: CHEBI:21333
in_subset: 3 STAR

L-mannaric acid
type: Class
subclass of: mannaric acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-mannaric acid
definition: The L-enantiomer of mannaric acid.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1
inchikey: DSLZVSRJTYRBFB-ZNIBRBMXSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Beilstein:1728121
database_cross_reference: Reaxys:1728121
has_exact_synonym: L-mannaric acid
has_obo_namespace: chebi_ontology
id: CHEBI:21359
in_subset: 3 STAR

L-ornithine derivative
type: Class
subclass of: ornithine derivative
subclass of: Restriction
  on property: has functional parent
  some values from: L-ornithine
definition: An ornithine derivative resulting from reaction of L-ornithine at the amino group, the carboxy group or the side-chain amino group, or from the replacement of any hydrogen of L-ornithine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: L-ornithine derivatives
id: CHEBI:21368
in_subset: 3 STAR

L-altraric acid
type: Class
subclass of: altraric acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-altraric acid
definition: Altraric acid of L-configuration.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1
inchikey: DSLZVSRJTYRBFB-GJPGBQJBSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Beilstein:1728118
database_cross_reference: Reaxys:1728118
has_exact_synonym: L-altraric acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
has_related_synonym: L-talaric acid
id: CHEBI:21398
in_subset: 3 STAR

L-threose
type: Class
subclass of: CHEBI_33947
definition: The L-stereoisomer of threose; a major in vivo degradation product of ascorbate.
imported from: chebi.owl
formula: C4H8O4
inchi: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1
inchikey: YTBSYETUWUMLBZ-IMJSIDKUSA-N
mass: 120.10392
monoisotopicmass: 120.042
smiles: [H][C@](O)(CO)[C@@]([H])(O)C=O
database_cross_reference: CAS:95-44-3
database_cross_reference: PMID:7492603
database_cross_reference: PMID:7925706
database_cross_reference: PMID:9506998
database_cross_reference: Reaxys:1721699
has_exact_synonym: L-Threose
has_exact_synonym: L-threo-tetrose
has_exact_synonym: L-threose
has_obo_namespace: chebi_ontology
has_related_synonym: L-(+)-Threose
has_related_synonym: L-glycero-tetrulose
id: CHEBI:21405
in_subset: 3 STAR

L-tyrosyl ester
type: Class
subclass of: L-tyrosine derivative
subclass of: CHEBI_33853
subclass of: CHEBI_46874
definition: An alpha-amino acid ester resulting from esterification of the carboxy group of L-tyrosine.
imported from: chebi.owl
formula: C9H10NO3R
mass: 180.181
monoisotopicmass: 180.066
smiles: C=1(C[C@@H](C(O*)=O)N)C=CC(O)=CC1
database_cross_reference: PMID:24667307
has_obo_namespace: chebi_ontology
has_related_synonym: L-tyrosine ester
has_related_synonym: L-tyrosine esters
has_related_synonym: L-tyrosyl esters
id: CHEBI:21415
in_subset: 3 STAR

loracarbef zwitterion
type: Class
subclass of: zwitterion
subclass of: CHEBI_55504
subclass of: Restriction
  on property: is tautomer of
  some values from: CHEBI_47544
definition: The zwitterionic form of loracarbef.
imported from: chebi.owl
formula: C16H16ClN3O4
inchi: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1
inchikey: JAPHQRWPEGVNBT-UTUOFQBUSA-N
mass: 349.76900
monoisotopicmass: 349.083
database_cross_reference: Wikipedia:Loracarbef
has_exact_synonym: (6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
has_exact_synonym: 7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: loracarbef
id: CHEBI:214480
in_subset: 3 STAR

N-acetyl-7-O-acetylneuraminic acid
type: Class
subclass of: N-acetyl-O-acetylneuraminic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: N-acetyl-7-O-acetylneuraminate
imported from: chebi.owl
formula: C13H21NO10
inchi: InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10?,11+,13-/m0/s1
inchikey: DUOKWMWKFGDUDQ-ZXQYLZRESA-N
mass: 351.30658
monoisotopicmass: 351.117
database_cross_reference: KEGG:C04016
has_exact_synonym: 5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonic acid
has_obo_namespace: chebi_ontology
id: CHEBI:21498
in_subset: 3 STAR

N-acetyl-9-O-acetylneuraminic acid
type: Class
subclass of: N-acetyl-O-acetylneuraminic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: N-acetyl-9-O-acetylneuraminate
imported from: chebi.owl
formula: C13H21NO10
inchi: InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1
inchikey: NYWZBRWKDRMPAS-GRRZBWEESA-N
mass: 351.30658
monoisotopicmass: 351.117
database_cross_reference: CAS:55717-54-9
database_cross_reference: KEGG:C04017
has_exact_synonym: 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 9-Anana
has_related_synonym: 9-O-Acetyl-N-acetylneuraminic acid
has_related_synonym: 9-O-Acetylsialic acid
id: CHEBI:21500
in_subset: 3 STAR

N-acetyl-D-glucosamine 1-phosphate
type: Class
subclass of: N-acyl-D-glucosamine 1-phosphate
definition: A N-acyl-D-glucosamine 1-phosphate in which the acyl group specified is acetyl.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:21519
in_subset: 3 STAR

N-acetyl-L-amino acid
type: Class
subclass of: N-acetyl-amino acid
subclass of: N-acyl-L-amino acid
subclass of: acetamides
definition: An L-amino acid having an N-acetyl substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:21545
in_subset: 3 STAR

N-acetyl-L-glutamate(1-)
type: Class
subclass of: CHEBI_59874
subclass of: Restriction
  on property: has functional parent
  some values from: L-glutamate(1-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: N-acetyl-L-glutamic acid
definition: An N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid.
imported from: chebi.owl
formula: C7H10NO5
inchi: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1
inchikey: RFMMMVDNIPUKGG-YFKPBYRVSA-M
mass: 188.15804
monoisotopicmass: 188.056
smiles: CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O
has_exact_synonym: (2S)-2-(acetylammonio)pentanedioate
has_obo_namespace: chebi_ontology
id: CHEBI:21549
in_subset: 3 STAR

N-acetyl-O-acetylneuraminic acid
type: Class
subclass of: N-acyl-O-acetylneuraminic acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-O-acetylneuraminic acids
id: CHEBI:21569
in_subset: 3 STAR

N-acetyl-amino acid
type: Class
subclass of: acetamides
subclass of: CHEBI_51569
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
definition: An N-acyl-amino acid that has acetyl as the acyl group.
imported from: chebi.owl
has_alternative_id: CHEBI:7105
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acetyl amino acid
has_related_synonym: N-acetyl-amino acids
id: CHEBI:21575
in_subset: 3 STAR

N-acetyl-D-hexosamine
type: Class
subclass of: N-acyl-hexosamine
definition: Any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1
inchikey: OVRNDRQMDRJTHS-BKJPEWSUSA-N
mass: 221.208
monoisotopicmass: 221.090
smiles: C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O
has_exact_synonym: N-acetyl-D-hexosamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-D-hexosamines
has_related_synonym: N-acetylhexosamine
has_related_synonym: N-acetylhexosamines
id: CHEBI:21601
in_subset: 3 STAR

N-acetylneuraminates
type: Class
subclass of: N-acylneuraminates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetylneuraminate
id: CHEBI:21619
in_subset: 3 STAR

N-acetylneuraminic acids
type: Class
subclass of: N-acylneuraminic acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:21622
in_subset: 3 STAR

N-acyl-D-glucosamine 1,6-bisphosphate
type: Class
subclass of: N-acyl-D-glucosamine phosphate
imported from: chebi.owl
has_exact_synonym: N-acyl-D-glucosamine 1,6-bisphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-D-glucosamine 1,6-bisphosphates
id: CHEBI:21634
in_subset: 3 STAR

N-acyl-D-glucosamine 1-phosphate
type: Class
subclass of: N-acyl-D-glucosamine phosphate
imported from: chebi.owl
has_exact_synonym: N-acyl-D-glucosamine 1-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-D-glucosamine 1-phosphates
id: CHEBI:21635
in_subset: 3 STAR

N-acyl-D-glucosamine phosphate
type: Class
subclass of: glucosamine phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-D-glucosamine phosphates
id: CHEBI:21637
in_subset: 3 STAR

N-acylglucosamine
type: Class
subclass of: N-acyl-hexosamine
subclass of: glucosamines
imported from: chebi.owl
has_exact_synonym: N-acylglucosamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-acylglucosamines
id: CHEBI:21638
in_subset: 3 STAR

N-acyl-L-amino acid
type: Class
subclass of: CHEBI_51569
definition: Any N-acylamino acid having L-configuration.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:21644
in_subset: 3 STAR

N-acyl-L-glutamic acid
type: Class
subclass of: glutamic acid derivative
subclass of: CHEBI_48927
subclass of: CHEBI_83982
definition: Any optically active N-acylglutamic acid having L-configuration.
imported from: chebi.owl
has_exact_synonym: N-acyl-L-glutamic acid
has_obo_namespace: chebi_ontology
id: CHEBI:21650
in_subset: 3 STAR

N-acyl-O-acetylneuraminic acid
type: Class
subclass of: sialic acid
imported from: chebi.owl
has_exact_synonym: N-acyl-O-acetylneuraminic acid
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-O-acetylneuraminic acids
id: CHEBI:21652
in_subset: 3 STAR

N-acylgalactosamine
type: Class
subclass of: N-acyl-hexosamine
subclass of: galactosamine
imported from: chebi.owl
has_exact_synonym: N-acylgalactosamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-acylgalactosamines
id: CHEBI:21655
in_subset: 3 STAR

N-acyl-hexosamine
type: Class
subclass of: hexosamine
imported from: chebi.owl
has_exact_synonym: N-acyl-hexosamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-acyl-hexosamines
id: CHEBI:21656
in_subset: 3 STAR

N-acylneuraminates
type: Class
subclass of: neuraminates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-acylneuraminate
id: CHEBI:21663
in_subset: 3 STAR

N-glycoloylglucosamine
type: Class
subclass of: N-acylglucosamine
subclass of: N-glycoloyl-hexosamine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:21725
in_subset: 3 STAR

N-glycoloyl-hexosamine
type: Class
subclass of: N-acyl-hexosamine
definition: A N-acyl-hexosamine in which the acyl group specified is glycoloyl.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-glycoloyl-hexosamines
id: CHEBI:21726
in_subset: 3 STAR

N-glycoloylmannosamine
type: Class
subclass of: N-acyl-D-mannosamine
subclass of: N-glycoloyl-hexosamine
imported from: chebi.owl
formula: C8H15NO7
has_obo_namespace: chebi_ontology
id: CHEBI:21727
in_subset: 3 STAR

N-glycosyl compound
type: Class
subclass of: CHEBI_35352
subclass of: CHEBI_63161
subclass of: CHEBI_63299
definition: 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.
imported from: chebi.owl
has_exact_synonym: glycosylamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-glycoside
has_related_synonym: N-glycosides
has_related_synonym: N-glycosyl compounds
has_related_synonym: glycosylamines
id: CHEBI:21731
in_subset: 3 STAR

N-methyl-L-alpha-amino acid
type: Class
subclass of: N-methyl-amino acid
subclass of: CHEBI_83822
definition: An non-proteinogenic L-alpha-amino acid in which the amino group bears one or more methyl groups.
imported from: chebi.owl
has_alternative_id: CHEBI:7310
has_obo_namespace: chebi_ontology
has_related_synonym: N-methyl-L-alpha-amino acids
has_related_synonym: N-methyl-L-amino acid
id: CHEBI:21752
in_subset: 3 STAR

N-methyl-amino acid
type: Class
subclass of: CHEBI_83821
definition: An amino acid derivative in which at least one of the hydrogens of the amino group has been replaced by a methyl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-methyl-amino acids
id: CHEBI:21760
in_subset: 3 STAR

D-fucopyranose
type: Class
subclass of: D-fucose
subclass of: CHEBI_48206
definition: The six-membered ring form of D-fucose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1
inchikey: SHZGCJCMOBCMKK-SVZMEOIVSA-N
mass: 164.15648
monoisotopicmass: 164.068
smiles: C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
database_cross_reference: Beilstein:1905881
database_cross_reference: CAS:3615-37-0
database_cross_reference: Gmelin:1972483
database_cross_reference: HMDB:HMDB0029196
database_cross_reference: KEGG:C01018
database_cross_reference: KNApSAcK:C00001118
database_cross_reference: MetaCyc:D-FUCOSE
database_cross_reference: PMID:19913595
database_cross_reference: PMID:22159189
database_cross_reference: PMID:23552326
database_cross_reference: PMID:23942008
database_cross_reference: PMID:9367758
database_cross_reference: Reaxys:1905881
has_exact_synonym: 6-deoxy-D-galactopyranose
has_exact_synonym: D-fucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Deoxy-D-galactose
has_related_synonym: D-Fucose
has_related_synonym: D-fucose
id: CHEBI:2179
in_subset: 3 STAR

N-sulfoglucosamine
type: Class
subclass of: N-acylglucosamine
imported from: chebi.owl
has_exact_synonym: N-sulfoglucosamine
has_obo_namespace: chebi_ontology
has_related_synonym: N-sulfo-glucosamines
has_related_synonym: N-sulfoglucosamines
id: CHEBI:21794
in_subset: 3 STAR

N(2')-acetylgentamycin
type: Class
subclass of: acetylgentamycin
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N(2')-acetylgentamycins
id: CHEBI:21805
in_subset: 3 STAR

L-fucopyranose
type: Class
subclass of: L-fucose
subclass of: CHEBI_48206
definition: The pyranose form of L-fucose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1
inchikey: SHZGCJCMOBCMKK-DHVFOXMCSA-N
mass: 164.15650
monoisotopicmass: 164.068
smiles: C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
database_cross_reference: Beilstein:1905878
database_cross_reference: CAS:2438-80-4
database_cross_reference: Gmelin:863814
database_cross_reference: KEGG:C01019
database_cross_reference: PMID:19913595
database_cross_reference: PMID:25728407
database_cross_reference: PMID:27145048
database_cross_reference: PMID:27782805
database_cross_reference: PMID:7688662
database_cross_reference: Reaxys:1905878
has_exact_synonym: 6-deoxy-L-galactopyranose
has_exact_synonym: L-fucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Deoxy-L-galactose
has_related_synonym: L-Fucose
has_related_synonym: L-fucose
id: CHEBI:2181
in_subset: 3 STAR

N(3')-acetylgentamycin
type: Class
subclass of: acetylgentamycin
imported from: chebi.owl
formula: C19H36N4O11
inchi: InChI=1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1
inchikey: KEIJCRBIDGPDMU-VSTVETRJSA-N
mass: 496.510
monoisotopicmass: 496.238
database_cross_reference: Chemspider:388916
has_obo_namespace: chebi_ontology
has_related_synonym: N(3')-acetylgentamycins
id: CHEBI:21826
in_subset: 3 STAR

L-pyrrolysine
type: Class
subclass of: N(6)-acyl-L-lysine
subclass of: CHEBI_83813
subclass of: CHEBI_91273
definition: A N(6)-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N(6)-acyl group.
imported from: chebi.owl
formula: C12H21N3O3
inchi: InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1
inchikey: ZFOMKMMPBOQKMC-KXUCPTDWSA-N
mass: 255.31340
monoisotopicmass: 255.158
database_cross_reference: CAS:448235-52-7
database_cross_reference: KEGG:C16138
database_cross_reference: MetaCyc:CPD-3321
database_cross_reference: PDBeChem:PYH
database_cross_reference: PMID:15329732
database_cross_reference: PMID:16256420
database_cross_reference: PMID:17360621
database_cross_reference: PMID:17626042
database_cross_reference: PMID:19063902
database_cross_reference: PMID:19796638
database_cross_reference: Wikipedia:Pyrrolysine
has_exact_synonym: N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid
has_related_synonym: N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine
has_related_synonym: N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine
has_related_synonym: N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine
has_related_synonym: Pyrrolysine
has_related_synonym: monomethylamine methyltransferase cofactor lysine adduct
has_related_synonym: pyrrolysine
id: CHEBI:21860
in_subset: 3 STAR

O-(sn-glycero-1-phosphoryl)-L-serine
type: Class
subclass of: O-phosphoamino acid
subclass of: CHEBI_37528
subclass of: CHEBI_84135
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-amino-3-[(Xi)-2,3-dihydroxypropyl]phosphonoxypropanoic acid
has_related_synonym: O-(sn-1-glycerophosphoryl)-L-serine
has_related_synonym: O3-(sn-1-glycerophosphoryl)-L-serine
has_related_synonym: O3-2,3-dihydroxypropyl hydrogen phosphate-L-serine ester
has_related_synonym: O3-L-serine glyceryl-1-phosphodiester
has_related_synonym: alpha-glycerophosphoryl serine
has_related_synonym: glycerophosphoserine
id: CHEBI:21929
in_subset: 1 STAR

O-phosphoamino acid
type: Class
subclass of: organic phosphate
subclass of: phosphoamino acid
subclass of: CHEBI_37734
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: O-phosphoamino acids
id: CHEBI:21968
in_subset: 3 STAR

O-(N-acetylglucosamine-1-phosphoryl)-L-serine
type: Class
subclass of: N-acyl-D-glucosamine 1-phosphate
subclass of: O-phosphoamino acid
subclass of: CHEBI_84135
definition: An N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine.
imported from: chebi.owl
formula: C11H21N2O11P
inchi: InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/t5-,6+,7+,8+,9+,11?/m0/s1
inchikey: YEYDPVTWAXBSRT-LUWBGTNYSA-N
mass: 388.26500
monoisotopicmass: 388.088
has_exact_synonym: 2-(acetylamino)-1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-2-deoxy-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: O(3)-(N-acetylglucosamine-1-phosphoryl)-L-serine
has_related_synonym: O(3)-L-serine 2-(acetylamino)-2-deoxy-D-glucopyranose 1-phosphodiester
id: CHEBI:21977
in_subset: 3 STAR

O(3)-(pantetheinylphospho)-L-serine
type: Class
subclass of: O-phosphoamino acid
subclass of: phosphopantetheine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-4-((2S)-2-amino-2-carboxyethyl)phosphonato-2-hydroxy-N-[3-(2-mercaptoethyl)amino-3-oxopropyl]-3,3-dimethylbutanamide
has_related_synonym: O3-phosphopantetheine-L-serine
id: CHEBI:21984
in_subset: 1 STAR

S-12-hydroxyfarnesyl-L-cysteine
type: Class
subclass of: L-cysteine thioether
subclass of: Restriction
  on property: has functional parent
  some values from: S-farnesyl-L-cysteine
definition: An L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position.
imported from: chebi.owl
formula: C18H31NO3S
inchi: InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1
inchikey: BFUAGAALIMPCLW-IJXSMPQSSA-N
mass: 341.50900
monoisotopicmass: 341.202
database_cross_reference: RESID:AA0103
has_exact_synonym: S-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R,E,E,Z)-2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylsulfanyl)propanoic acid
has_related_synonym: 2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylthio)propanoic acid
has_related_synonym: S-(2E,6E,10Z)-farnesyl-L-cysteine
has_related_synonym: S-(E,E,Z)-farnesyl-L-cysteine
id: CHEBI:22024
in_subset: 3 STAR

S-4-hydroxycinnamyl-L-cysteine
type: Class
subclass of: L-cysteine thioether
imported from: chebi.owl
has_exact_synonym: S-4-hydroxycinnamyl-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (S,E)-2-amino-3-[3-(4-hydroxyphenyl)propenoylthio]propanoic acid
has_related_synonym: S-para-coumaryl-L-cysteine
has_related_synonym: cinnamate cysteine thioester
id: CHEBI:22026
in_subset: 1 STAR

S-diacylglycerol-L-cysteine
type: Class
subclass of: L-cysteine thioether
imported from: chebi.owl
has_exact_synonym: S-diacylglycerol-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-[(S)-2-((Z)-9-octadecenoyloxy)-3-(hexadecanoyloxy)propyl]thiopropanoic acid
has_related_synonym: S-(1-2'-oleoyl-3'-palmitoyl-glycerol)cysteine
id: CHEBI:22041
in_subset: 1 STAR

S-diphytanylglycerol diether-L-cysteine
type: Class
subclass of: L-cysteine thioether
imported from: chebi.owl
has_exact_synonym: S-diphytanylglycerol diether-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-[(S)-2,3-(3,7,11,15-tetramethylhexadecanyloxy)propyl]thiopropanoic acid
has_related_synonym: S-(1-2',3'-phytanyl glycerol)cysteine
id: CHEBI:22042
in_subset: 1 STAR

S-farnesyl-L-cysteine
type: Class
subclass of: S-polyprenyl-L-cysteine
subclass of: CHEBI_83822
definition: An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as farnesyl.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: S-farnesyl-L-cysteines
id: CHEBI:22043
in_subset: 3 STAR

S-geranylgeranyl-L-cysteine
type: Class
subclass of: S-polyprenyl-L-cysteine
definition: An S-polyprenyl-L-cysteine where the polyprenyl moiety is specified as geranylgeranyl.
imported from: chebi.owl
formula: C23H39NO2S
inchi: InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1
inchikey: ZVHYBHXYDZELLD-REPDADMKSA-N
mass: 393.62600
monoisotopicmass: 393.270
database_cross_reference: CAS:131404-69-8
database_cross_reference: MetaCyc:CPD-12591
database_cross_reference: Reaxys:9958844
has_exact_synonym: S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: Geranylgeranylcysteine
has_related_synonym: S-geranylgeranylcysteine
id: CHEBI:22046
in_subset: 3 STAR

S-nitrosyl-L-cysteine
type: Class
subclass of: CHEBI_47910
imported from: chebi.owl
has_exact_synonym: S-nitrosyl-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-nitrosothio-propanoic acid
has_related_synonym: L-cysteine nitrite ester
has_related_synonym: S-nitrosocysteine
id: CHEBI:22062
in_subset: 1 STAR

sulfoxide
type: Class
subclass of: CHEBI_33261
definition: An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H).
imported from: chebi.owl
has_alternative_id: CHEBI:35813
has_exact_synonym: sulfoxide
has_obo_namespace: chebi_ontology
has_related_synonym: S-oxides
has_related_synonym: sulfoxides
id: CHEBI:22063
in_subset: 3 STAR

S-phospho-L-cysteine
type: Class
subclass of: phosphoamino acid
subclass of: CHEBI_37512
subclass of: CHEBI_47910
definition: A phosphoamino acid consisting of L-cysteine carrying an S-phospho substituent.
imported from: chebi.owl
formula: C3H8NO5PS
inchi: InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
inchikey: MNEMQJJMDDZXRO-REOHCLBHSA-N
mass: 201.13800
monoisotopicmass: 200.986
smiles: N[C@@H](CSP(O)(O)=O)C(O)=O
has_alternative_id: CHEBI:41741
database_cross_reference: CAS:115562-30-6
database_cross_reference: DrugBank:DB03544
database_cross_reference: Reaxys:20197894
has_exact_synonym: S-phosphono-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-phosphothiopropanoic acid
has_related_synonym: S-phosphocysteine
has_related_synonym: S-phosphonocysteine
id: CHEBI:22066
in_subset: 3 STAR

S-selenyl-L-cysteine
type: Class
subclass of: organoselenium compound
subclass of: CHEBI_47910
imported from: chebi.owl
has_exact_synonym: S-selenyl-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-hydroselenosulfidopropanoic acid
has_related_synonym: 2-amino-3-hydroselenylsulfidopropanoic acid
has_related_synonym: 2-amino-3-hydroselenylthiopropanoic acid
has_related_synonym: 2-amino-3-selanylsulfanylpropanoic acid
has_related_synonym: S-selanylcysteine
id: CHEBI:22072
in_subset: 1 STAR

acetamides
type: Class
subclass of: CHEBI_37622
definition: Compounds with the general formula RNHC(=O)CH3.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22160
in_subset: 3 STAR

acetylgentamycin
type: Class
subclass of: gentamycin
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: acetylgentamicin
has_related_synonym: acetylgentamycins
id: CHEBI:22200
in_subset: 3 STAR

acetylkanamycin
type: Class
subclass of: kanamycins
imported from: chebi.owl
has_exact_synonym: acetylkanamycin
has_obo_namespace: chebi_ontology
has_related_synonym: acetylkanamycins
id: CHEBI:22201
in_subset: 3 STAR

aconitate(3-)
type: Class
subclass of: tricarboxylic acid trianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: aconitic acid
definition: A tricarboxylic acid trianion that is the conjugate base of aconitic acid.
imported from: chebi.owl
formula: C6H3O6
inchi: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
inchikey: GTZCVFVGUGFEME-UHFFFAOYSA-K
mass: 171.08442
monoisotopicmass: 170.993
smiles: [O-]C(=O)CC(=CC([O-])=O)C([O-])=O
database_cross_reference: Gmelin:364851
has_exact_synonym: prop-1-ene-1,2,3-tricarboxylate
has_obo_namespace: chebi_ontology
id: CHEBI:22210
in_subset: 3 STAR

aconitic acid
type: Class
subclass of: tricarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: aconitate(3-)
definition: A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3.
imported from: chebi.owl
formula: C6H6O6
inchi: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
inchikey: GTZCVFVGUGFEME-UHFFFAOYSA-N
mass: 174.10824
monoisotopicmass: 174.016
smiles: OC(=O)CC(=CC(O)=O)C(O)=O
database_cross_reference: Beilstein:1725828
database_cross_reference: CAS:499-12-7
database_cross_reference: Gmelin:185280
database_cross_reference: PMID:24702026
database_cross_reference: PMID:24710945
database_cross_reference: PMID:25011271
database_cross_reference: Reaxys:1725828
database_cross_reference: Wikipedia:Aconitic_acid
has_exact_synonym: prop-1-ene-1,2,3-tricarboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-propene-1,2,3-tricarboxylic acid
has_related_synonym: 3-carboxy-2-pentenedioic acid
has_related_synonym: achilleic acid
has_related_synonym: citridic acid
has_related_synonym: equisetic acid
id: CHEBI:22211
in_subset: 3 STAR

adenosine bisphosphate
type: Class
subclass of: adenosine phosphate
subclass of: CHEBI_61078
subclass of: CHEBI_61079
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: adenosine bisphosphates
id: CHEBI:22251
in_subset: 3 STAR

adenosine phosphate
type: Class
subclass of: nucleoside phosphate
subclass of: CHEBI_61296
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: adenosine phosphates
id: CHEBI:22256
in_subset: 3 STAR

adenosines
type: Class
subclass of: purine ribonucleoside
subclass of: Restriction
  on property: has functional parent
  some values from: adenine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22260
in_subset: 3 STAR

alanine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: alanine
definition: An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of alanine by a heteroatom. The definition normally excludes peptides containing alanine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22278
in_subset: 3 STAR

allaric acid
type: Class
subclass of: hexaric acid
definition: A hexaric acid resulting from formal oxidative ring cleavage of allose.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+
inchikey: DSLZVSRJTYRBFB-GNSDDBTRSA-N
mass: 210.13880
monoisotopicmass: 210.038
database_cross_reference: Reaxys:1728116
has_exact_synonym: meso-allaric acid
has_obo_namespace: chebi_ontology
id: CHEBI:22285
in_subset: 3 STAR

aldaric acid anion
type: Class
subclass of: CHEBI_33721
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: aldaric acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aldarate
has_related_synonym: aldarates
has_related_synonym: aldaric acid anions
id: CHEBI:22289
in_subset: 3 STAR

6-phospho-2-dehydro-D-gluconic acid
type: Class
subclass of: ketoaldonic acid phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: 2-dehydro-D-gluconic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 6-phospho-2-dehydro-D-gluconate(1-)
definition: A ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid.
imported from: chebi.owl
formula: C6H11O10P
inchi: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1
inchikey: ZKUSPPOKDDRMIU-JJYYJPOSSA-N
mass: 274.11930
monoisotopicmass: 274.009
database_cross_reference: KEGG:C01218
database_cross_reference: MetaCyc:CPD-339
database_cross_reference: Reaxys:26019655
has_exact_synonym: 6-O-phosphono-D-arabino-hex-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dehydro-D-gluconate 6-phosphate
has_related_synonym: 6-O-phosphono-D-fructosonic acid
has_related_synonym: 6-Phospho-2-dehydro-D-gluconate
id: CHEBI:2229
in_subset: 3 STAR

aldaric acid
type: Class
subclass of: CHEBI_33720
subclass of: CHEBI_35692
subclass of: Restriction
  on property: is conjugate acid of
  some values from: aldaric acid anion
definition: Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups.
imported from: chebi.owl
has_exact_synonym: aldaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: aldaric acids
id: CHEBI:22290
in_subset: 3 STAR

alditol phosphate
type: Class
subclass of: carbohydrate phosphate
subclass of: CHEBI_63423
subclass of: Restriction
  on property: has functional parent
  some values from: alditol
imported from: chebi.owl
has_exact_synonym: alditol phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: alditol phosphates
id: CHEBI:22297
in_subset: 3 STAR

aldonate
type: Class
subclass of: CHEBI_33721
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: aldonic acid
imported from: chebi.owl
has_exact_synonym: aldonate
has_obo_namespace: chebi_ontology
has_related_synonym: aldonates
id: CHEBI:22299
in_subset: 3 STAR

aldonic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_33720
subclass of: Restriction
  on property: is conjugate acid of
  some values from: aldonate
definition: Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH.
imported from: chebi.owl
has_exact_synonym: aldonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: aldonic acids
id: CHEBI:22301
in_subset: 3 STAR

aldonolactone
type: Class
subclass of: CHEBI_37421
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aldonolactones
id: CHEBI:22302
in_subset: 3 STAR

alkaloid
type: Class
subclass of: CHEBI_35352
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Alkaloid
has_exact_synonym: Alkaloid
has_exact_synonym: alkaloids
has_obo_namespace: chebi_ontology
has_related_synonym: Alkaloide
has_related_synonym: alcaloide
has_related_synonym: alcaloides
id: CHEBI:22315
in_subset: 3 STAR

aliphatic sulfide
type: Class
subclass of: organic sulfide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aliphatic thioether
has_related_synonym: aliphatic thioethers
id: CHEBI:22327
in_subset: 3 STAR

alkyl-sn-glycerol 3-phosphate
type: Class
subclass of: sn-glycerol 3-phosphates
imported from: chebi.owl
has_exact_synonym: alkyl-sn-glycerol 3-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: alkyl-sn-glycerol 3-phosphates
id: CHEBI:22329
in_subset: 3 STAR

alkylamines
type: Class
subclass of: CHEBI_32952
definition: Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22331
in_subset: 3 STAR

allo-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
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+
inchikey: CDAISMWEOUEBRE-OQYPVSDDSA-N
mass: 180.15588
monoisotopicmass: 180.063
database_cross_reference: CAS:643-10-7
has_exact_synonym: allo-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,3,4/5,6-cyclohexanehexol
id: CHEBI:22357
in_subset: 3 STAR

alloisoleucine
type: Class
subclass of: CHEBI_38264
definition: A 2-amino-3-methylpentanoic acid having either (2R,3S)- or (2S,3R)-configuration.
imported from: chebi.owl
database_cross_reference: DrugBank:DB01739
has_exact_synonym: alloisoleucine
has_obo_namespace: chebi_ontology
has_related_synonym: rel-(2R,3S)-2-amino-3-methylpentanoic acid
id: CHEBI:22359
in_subset: 3 STAR

alpha-D-glucan
type: Class
subclass of: CHEBI_37163
imported from: chebi.owl
has_alternative_id: CHEBI:10241
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-glucans
id: CHEBI:22385
in_subset: 3 STAR

alpha-D-glucoside
type: Class
subclass of: glucoside
subclass of: CHEBI_35436
subclass of: CHEBI_60979
imported from: chebi.owl
has_exact_synonym: alpha-D-glucoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-glucosides
id: CHEBI:22390
in_subset: 3 STAR

amino acid amide
type: Class
subclass of: CHEBI_37622
subclass of: CHEBI_83821
definition: An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22475
in_subset: 3 STAR

amino alcohol
type: Class
subclass of: alcohol
subclass of: CHEBI_50047
definition: An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: amino alcohols
has_related_synonym: aminoalcohol
has_related_synonym: aminoalcohols
id: CHEBI:22478
in_subset: 3 STAR

amino cyclitol glycoside
type: Class
subclass of: cyclitol
subclass of: glycoside
subclass of: CHEBI_33822
imported from: chebi.owl
has_exact_synonym: amino cyclitol glycoside
has_obo_namespace: chebi_ontology
has_related_synonym: amino cyclitol glycosides
id: CHEBI:22479
in_subset: 3 STAR

amino disaccharide
type: Class
subclass of: CHEBI_63353
subclass of: CHEBI_63563
definition: A disaccharide derivative that is a disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: amino-disaccharides
id: CHEBI:22480
in_subset: 3 STAR

aminobenzoate
type: Class
subclass of: benzoates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aminobenzoates
id: CHEBI:22494
in_subset: 3 STAR

aminobenzoic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_33856
imported from: chebi.owl
formula: C7H7NO2
has_exact_synonym: aminobenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Aminobenzoesaeure
id: CHEBI:22495
in_subset: 3 STAR

aminodiol
type: Class
subclass of: amino alcohol
subclass of: diol
definition: An amino alcohol having two hydroxy functional groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: amino diol
has_related_synonym: amino diols
has_related_synonym: aminodiols
id: CHEBI:22501
in_subset: 3 STAR

aminoglycan
type: Class
subclass of: CHEBI_35352
subclass of: CHEBI_65212
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aminoglycans
id: CHEBI:22506
in_subset: 3 STAR

aminoglycoside antibiotic
type: Class
subclass of: carbohydrate-containing antibiotic
subclass of: CHEBI_47779
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aminoglycoside antibiotics
id: CHEBI:22507
in_subset: 3 STAR

aminopurine
type: Class
subclass of: purines
definition: Any purine having at least one amino substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: aminopurines
id: CHEBI:22527
in_subset: 3 STAR

amino sugar phosphate
type: Class
subclass of: amino sugar
subclass of: CHEBI_33447
imported from: chebi.owl
has_exact_synonym: amino sugar phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: amino sugar phosphates
id: CHEBI:22529
in_subset: 3 STAR

anhydrohexose
type: Class
subclass of: anhydro sugar
definition: Any anhydro sugar formally arising by elimination of water from two hydroxy groups of a single molecule of a hexose or hexose derivative.
imported from: chebi.owl
database_cross_reference: PMID:6453583
has_exact_synonym: anhydrohexose
has_obo_namespace: chebi_ontology
has_related_synonym: anhydro hexose
has_related_synonym: anhydro hexoses
has_related_synonym: anhydrohexoses
id: CHEBI:22557
in_subset: 3 STAR

anhydro sugar
type: Class
subclass of: CHEBI_35381
definition: Intramolecular ethers formally arising by elimination of water from two hydroxy groups of a single molecule of a monosaccharide (aldose or ketose) or monosaccharide derivative.
imported from: chebi.owl
has_exact_synonym: anhydro sugar
has_obo_namespace: chebi_ontology
has_related_synonym: anhydro sugars
has_related_synonym: anhydrosugars
has_related_synonym: sugar anhydride
has_related_synonym: sugar anhydrides
id: CHEBI:22558
in_subset: 3 STAR

anilines
type: Class
subclass of: benzenes
subclass of: CHEBI_33836
subclass of: CHEBI_33860
definition: Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22562
in_subset: 3 STAR

anion
type: Class
subclass of: ion
definition: A monoatomic or polyatomic species having one or more elementary charges of the electron.
imported from: chebi.owl
has_exact_synonym: Anion
has_exact_synonym: anion
has_obo_namespace: chebi_ontology
has_related_synonym: Anionen
has_related_synonym: aniones
has_related_synonym: anions
id: CHEBI:22563
in_subset: 3 STAR

ansamycin
type: Class
subclass of: lactam
subclass of: polyketide
subclass of: CHEBI_51026
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Ansamycin
has_obo_namespace: chebi_ontology
id: CHEBI:22565
in_subset: 3 STAR

arabinose
type: Class
subclass of: CHEBI_33916
imported from: chebi.owl
formula: C5H10O5
mass: 150.12990
has_alternative_id: CHEBI:33943
database_cross_reference: CAS:147-81-9
database_cross_reference: HMDB:HMDB0029942
database_cross_reference: Wikipedia:Arabinose
has_exact_synonym: arabino-pentose
has_exact_synonym: arabinose
has_obo_namespace: chebi_ontology
has_related_synonym: Ara
id: CHEBI:22599
in_subset: 3 STAR

arabinoside
type: Class
subclass of: CHEBI_35312
imported from: chebi.owl
has_exact_synonym: arabinoside
has_obo_namespace: chebi_ontology
has_related_synonym: arabinosides
id: CHEBI:22601
in_subset: 3 STAR

arabinoxylans
type: Class
subclass of: CHEBI_37166
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22603
in_subset: 3 STAR

arabinitol
type: Class
subclass of: pentitol
definition: A pentitol that is the sugar alcohol produced by the reduction of arabinose or lyxose. It is found in serum or urine of human infected with Candida albicans.
imported from: chebi.owl
formula: C5H12O5
database_cross_reference: PMID:13525419
database_cross_reference: PMID:16435225
database_cross_reference: PMID:8204415
database_cross_reference: Wikipedia:Arabitol
has_obo_namespace: chebi_ontology
has_related_synonym: arabitol
id: CHEBI:22605
in_subset: 3 STAR

arginine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: arginine
definition: An amino acid derivative resulting from reaction of arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of arginine by a heteroatom. The definition normally excludes peptides containing arginine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22617
in_subset: 3 STAR

arsenate ion
type: Class
subclass of: CHEBI_35776
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: arsenate
has_related_synonym: arsenate anions
has_related_synonym: arsenate ions
id: CHEBI:22629
in_subset: 3 STAR

arsenic molecular entity
type: Class
subclass of: CHEBI_33302
imported from: chebi.owl
has_exact_synonym: arsenic molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: arsenic compounds
has_related_synonym: arsenic molecular entities
id: CHEBI:22632
in_subset: 3 STAR

arsenite ion
type: Class
subclass of: inorganic anion
subclass of: CHEBI_35776
definition: An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: arsenite anions
has_related_synonym: arsenite ions
id: CHEBI:22633
in_subset: 3 STAR

organoarsonic acid
type: Class
subclass of: arsenic molecular entity
definition: Any organoarsenic compound that is the As-organyl derivative of arsonic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organoarsonic acids
id: CHEBI:22638
in_subset: 3 STAR

arenecarboxamide
type: Class
subclass of: monocarboxylic acid amide
subclass of: CHEBI_37622
subclass of: CHEBI_62733
definition: A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: arenecarboxamides
id: CHEBI:22645
in_subset: 3 STAR

ascorbate
type: Class
subclass of: ketoaldonate
subclass of: Restriction
  on property: is conjugate base of
  some values from: ascorbic acid
definition: A ketoaldonate that is the conjugate base of ascorbic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22651
in_subset: 3 STAR

ascorbic acid
type: Class
subclass of: ketoaldonic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: ascorbate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22652
in_subset: 3 STAR

asparagine
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_35735
definition: An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group.
imported from: chebi.owl
formula: C4H8N2O3
inchi: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
inchikey: DCXYFEDJOCDNAF-UHFFFAOYSA-N
mass: 132.11800
monoisotopicmass: 132.053
smiles: NC(CC(N)=O)C(O)=O
database_cross_reference: Beilstein:1723525
database_cross_reference: CAS:3130-87-8
database_cross_reference: Gmelin:279043
database_cross_reference: KEGG:C16438
database_cross_reference: PMID:22264337
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1723525
database_cross_reference: Wikipedia:Asparagine
has_exact_synonym: asparagine
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4-diamino-4-oxobutanoic acid
has_related_synonym: 2-amino-3-carbamoylpropanoic acid
has_related_synonym: ASN
has_related_synonym: Asn
has_related_synonym: Asparagin
has_related_synonym: DL-Asparagine
has_related_synonym: Hasp
has_related_synonym: N
has_related_synonym: asparagina
id: CHEBI:22653
in_subset: 3 STAR

asparagine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: asparagine
definition: An amino acid derivative resulting from reaction of asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of asparagine by a heteroatom. The definition normally excludes peptides containing asparagine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22654
in_subset: 3 STAR

aspartate family amino acid
type: Class
subclass of: L-alpha-amino acid
subclass of: CHEBI_83813
definition: An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class.
imported from: chebi.owl
database_cross_reference: PMID:4386082
database_cross_reference: PMID:4394351
database_cross_reference: PMID:4721772
database_cross_reference: PMID:5016260
database_cross_reference: PMID:5074276
has_obo_namespace: chebi_ontology
has_related_synonym: aspartate family amino acids
has_related_synonym: aspartic acid family amino acid
has_related_synonym: aspartic acid family amino acids
has_related_synonym: oxaloacetate family amino acid
has_related_synonym: oxaloacetate family amino acids
has_related_synonym: oxaloacetate/aspartate family amino acid
has_related_synonym: oxaloacetate/aspartate family amino acids
id: CHEBI:22658
in_subset: 3 STAR

aspartic acid
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_66873
subclass of: Restriction
  on property: is conjugate acid of
  some values from: aspartate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35391
definition: An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent
imported from: chebi.owl
formula: C4H7NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
inchikey: CKLJMWTZIZZHCS-UHFFFAOYSA-N
mass: 133.10272
monoisotopicmass: 133.038
smiles: NC(CC(O)=O)C(O)=O
database_cross_reference: Beilstein:774618
database_cross_reference: CAS:617-45-8
database_cross_reference: Gmelin:185140
database_cross_reference: KEGG:C16433
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:774618
database_cross_reference: Wikipedia:Aspartic_acid
has_exact_synonym: Aspartic acid
has_exact_synonym: aspartic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+-)-Aspartic acid
has_related_synonym: (R,S)-Aspartic acid
has_related_synonym: 2-aminobutanedioic acid
has_related_synonym: Asp
has_related_synonym: D
has_related_synonym: DL-Aminosuccinic acid
has_related_synonym: DL-Asparagic acid
id: CHEBI:22660
in_subset: 3 STAR

azide
type: Class
subclass of: CHEBI_51143
definition: Any nitrogen molecular entity containing the group -N3.
imported from: chebi.owl
has_exact_synonym: azides
has_obo_namespace: chebi_ontology
id: CHEBI:22680
in_subset: 3 STAR

azobenzenes
type: Class
subclass of: benzenes
subclass of: CHEBI_37533
definition: Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings.
imported from: chebi.owl
has_exact_synonym: azobenzenes
has_obo_namespace: chebi_ontology
id: CHEBI:22682
in_subset: 3 STAR

bacteriochlorophyll b
type: Class
subclass of: methyl ester
subclass of: CHEBI_38201
imported from: chebi.owl
formula: C55H72MgN4O6
inchi: InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13?;/t31-,32-,34?,35+,40+,51-;/m1./s1
inchikey: IOOQHEFLQLMYPZ-GXOKMSFHSA-M
mass: 909.48854
monoisotopicmass: 908.530
database_cross_reference: Beilstein:1208904
has_exact_synonym: bacteriochlorophyll b
has_obo_namespace: chebi_ontology
id: CHEBI:22686
in_subset: 3 STAR

bafilomycin A1
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_46942
subclass of: CHEBI_59780
subclass of: Restriction
  on property: has role
  some values from: fungicide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: The most used of the bafilomycins, a family of toxic macrolide antibiotics derived from Streptomyces griseus.
imported from: chebi.owl
formula: C35H58O9
inchi: InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1
inchikey: XDHNQDDQEHDUTM-JQWOJBOSSA-N
mass: 622.82960
monoisotopicmass: 622.408
database_cross_reference: Beilstein:3640011
database_cross_reference: Beilstein:4730699
database_cross_reference: Beilstein:4730700
database_cross_reference: CAS:88899-55-2
database_cross_reference: PMID:10519916
database_cross_reference: PMID:11533151
database_cross_reference: PMID:17917797
database_cross_reference: PMID:19067440
database_cross_reference: PMID:19289106
database_cross_reference: PMID:20820851
database_cross_reference: PMID:22344969
database_cross_reference: PMID:22943412
database_cross_reference: PMID:23038011
database_cross_reference: PMID:23480984
database_cross_reference: PMID:24890793
database_cross_reference: PMID:24977403
database_cross_reference: PMID:25512644
database_cross_reference: PMID:26156798
database_cross_reference: PMID:26242265
database_cross_reference: PMID:7817803
database_cross_reference: PMID:8446034
database_cross_reference: Reaxys:4730700
has_exact_synonym: (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one
has_obo_namespace: chebi_ontology
id: CHEBI:22689
in_subset: 3 STAR

benzaldehydes
type: Class
subclass of: CHEBI_33855
definition: Any arenecarbaldehyde that consists of a formyl substituted benzene ring and its substituted derivatives thereof.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22698
in_subset: 3 STAR

benzamides
type: Class
subclass of: arenecarboxamide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22702
in_subset: 3 STAR

benzenetriol
type: Class
subclass of: polyol
subclass of: CHEBI_33853
definition: A triol in which three hydroxy groups are substituted onto a benzene ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: benzenetriols
has_related_synonym: trihydroxybenzenes
id: CHEBI:22707
in_subset: 3 STAR

benzenes
type: Class
subclass of: CHEBI_33836
definition: Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22712
in_subset: 3 STAR

benzoates
type: Class
subclass of: CHEBI_35757
definition: A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: benzoate anion
id: CHEBI:22718
in_subset: 3 STAR

benzoic acids
type: Class
subclass of: benzenes
subclass of: CHEBI_33859
definition: Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22723
in_subset: 3 STAR

benzophenones
type: Class
subclass of: CHEBI_76224
definition: Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22726
in_subset: 3 STAR

benzopyran
type: Class
subclass of: CHEBI_38104
subclass of: CHEBI_38166
imported from: chebi.owl
database_cross_reference: Wikipedia:Benzopyran
has_obo_namespace: chebi_ontology
has_related_synonym: benzopyrans
id: CHEBI:22727
in_subset: 3 STAR

benzopyrrole
type: Class
subclass of: organic heterobicyclic compound
subclass of: CHEBI_33833
subclass of: CHEBI_38101
subclass of: CHEBI_38180
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: benzopyrroles
id: CHEBI:22728
in_subset: 3 STAR

benzyl alcohols
type: Class
subclass of: CHEBI_33854
definition: Compounds containing a phenylmethanol skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: benzylic alcohol
has_related_synonym: benzylic alcohols
id: CHEBI:22743
in_subset: 3 STAR

beta-D-glucoside
type: Class
subclass of: glucoside
subclass of: CHEBI_35436
subclass of: CHEBI_60980
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-glucose
definition: Any D-glucoside in which the anomeric centre has beta-configuration.
imported from: chebi.owl
has_alternative_id: CHEBI:10400
has_exact_synonym: beta-D-glucoside
has_obo_namespace: chebi_ontology
has_related_synonym: beta-D-glucosides
id: CHEBI:22798
in_subset: 3 STAR

beta-alanine derivative
type: Class
subclass of: CHEBI_83812
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: beta-alanine derivatives
id: CHEBI:22823
in_subset: 1 STAR

amino-acid betaine
type: Class
subclass of: CHEBI_35284
definition: Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries three methyl substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: amino acid betaines
has_related_synonym: amino-acid betaines
has_related_synonym: betaines
id: CHEBI:22860
in_subset: 3 STAR

bile salt
type: Class
subclass of: CHEBI_36078
subclass of: CHEBI_38700
definition: A sodium salt of the conjugate of any bile acid with either glycine or taurine.
imported from: chebi.owl
database_cross_reference: KEGG:C01558
has_obo_namespace: chebi_ontology
has_related_synonym: Bile acid
has_related_synonym: bile salts
id: CHEBI:22868
in_subset: 3 STAR

bilins
type: Class
subclass of: linear tetrapyrrole
imported from: chebi.owl
has_exact_synonym: bilins
has_obo_namespace: chebi_ontology
id: CHEBI:22869
in_subset: 1 STAR

biphenyls
type: Class
subclass of: CHEBI_33595
subclass of: CHEBI_33659
subclass of: CHEBI_33836
subclass of: CHEBI_36820
subclass of: CHEBI_64459
definition: Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22888
in_subset: 3 STAR

bleomycin
type: Class
subclass of: chelate-forming peptide
subclass of: glycopeptide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: 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.
imported from: chebi.owl
has_alternative_id: CHEBI:584977
database_cross_reference: DrugBank:DB00290
database_cross_reference: Wikipedia:Bleomycin
has_obo_namespace: chebi_ontology
id: CHEBI:22907
in_subset: 3 STAR

borates
type: Class
subclass of: boron molecular entity
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33118
definition: Salts and esters of boric acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Borat
id: CHEBI:22910
in_subset: 3 STAR

boron molecular entity
type: Class
subclass of: CHEBI_33581
imported from: chebi.owl
has_exact_synonym: boron molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: boron compounds
has_related_synonym: boron molecular entities
id: CHEBI:22916
in_subset: 3 STAR

branched-chain amino acid
type: Class
subclass of: CHEBI_33709
definition: Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: branched chain amino acids
id: CHEBI:22918
in_subset: 3 STAR

bromate salt
type: Class
subclass of: salt
subclass of: Restriction
  on property: has_part
  some values from: bromate
definition: Any salt that has chlorate, [BrO3](-), as the anionic component.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Bromatsalz
has_related_synonym: Bromatsalze
has_related_synonym: bromate salts
has_related_synonym: bromates
id: CHEBI:22923
in_subset: 3 STAR

bromide salt
type: Class
subclass of: bromine molecular entity
subclass of: CHEBI_33958
subclass of: Restriction
  on property: has_part
  some values from: bromide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: bromide salts
has_related_synonym: bromides
id: CHEBI:22925
in_subset: 3 STAR

bromine molecular entity
type: Class
subclass of: halogen molecular entity
imported from: chebi.owl
has_exact_synonym: bromine molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: bromine compounds
has_related_synonym: bromine molecular entities
id: CHEBI:22928
in_subset: 3 STAR

bromoamino acid
type: Class
subclass of: CHEBI_37141
subclass of: CHEBI_83820
definition: An amino acid containing at least one bromo substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22930
in_subset: 3 STAR

butanediols
type: Class
subclass of: diol
definition: A diol that is a butanediol or a derivative of a butanediol.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:22944
in_subset: 3 STAR

butanone
type: Class
subclass of: ketone
definition: Any ketone that is butane substituted by an oxo group at unspecified position.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: butanones
id: CHEBI:22951
in_subset: 3 STAR

butenedioic acid
type: Class
subclass of: CHEBI_66873
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_37155
imported from: chebi.owl
formula: C4H4O4
inchi: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)
inchikey: VZCYOOQTPOCHFL-UHFFFAOYSA-N
mass: 116.07216
monoisotopicmass: 116.011
smiles: [H]C(=C([H])C(O)=O)C(O)=O
database_cross_reference: Beilstein:8132074
has_exact_synonym: but-2-enedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-butenedioic acid
id: CHEBI:22958
in_subset: 3 STAR

butenoic acid
type: Class
subclass of: monounsaturated fatty acid
subclass of: short-chain fatty acid
subclass of: CHEBI_59202
definition: Any C4, straight-chain fatty acid containing one double bond.
imported from: chebi.owl
formula: C4H6O2
database_cross_reference: DrugBank:DB02074
has_exact_synonym: butenoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:22959
in_subset: 3 STAR

cadmium molecular entity
type: Class
subclass of: CHEBI_33673
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cadmium compounds
has_related_synonym: cadmium molecular entities
id: CHEBI:22978
in_subset: 3 STAR

calcium molecular entity
type: Class
subclass of: CHEBI_33299
imported from: chebi.owl
has_exact_synonym: calcium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: calcium compounds
has_related_synonym: calcium molecular entities
id: CHEBI:22985
in_subset: 3 STAR

carbamate ester
type: Class
subclass of: CHEBI_33308
definition: Any ester of carbamic acid or its N-substituted derivatives.
imported from: chebi.owl
database_cross_reference: Wikipedia:Carbamate
has_obo_namespace: chebi_ontology
has_related_synonym: carbamate esters
has_related_synonym: carbamates
id: CHEBI:23003
in_subset: 3 STAR

carbohydrate-containing antibiotic
type: Class
subclass of: CHEBI_63299
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: Any carbohydrate derivative that exhibits antibiotic activity.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23007
in_subset: 3 STAR

carbon oxide
type: Class
subclass of: organic oxide
subclass of: CHEBI_36963
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: carbon oxides
has_related_synonym: oxides of carbon
id: CHEBI:23014
in_subset: 3 STAR

carbonates
type: Class
subclass of: CHEBI_36963
definition: Organooxygen compounds that are salts or esters of carbonic acid, H2CO3.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23016
in_subset: 3 STAR

verrucarin A
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_32955
subclass of: CHEBI_55517
definition: A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group.
imported from: chebi.owl
formula: C27H34O9
inchi: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
inchikey: NLUGUZJQJYVUHS-IDXDZYHTSA-N
mass: 502.55350
monoisotopicmass: 502.220
has_alternative_id: CHEBI:9968
database_cross_reference: Beilstein:1612598
database_cross_reference: CAS:3148-09-2
database_cross_reference: KEGG:C09746
database_cross_reference: KNApSAcK:C00003200
has_exact_synonym: (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
has_exact_synonym: Verrucarin A
has_obo_namespace: chebi_ontology
has_related_synonym: Muconomycin A
id: CHEBI:230243
in_subset: 3 STAR

carotenal
type: Class
subclass of: aldehyde
subclass of: xanthophyll
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: carotenals
id: CHEBI:23041
in_subset: 3 STAR

carotene
type: Class
subclass of: CHEBI_35193
definition: Hydrocarbon carotenoids.
imported from: chebi.owl
has_exact_synonym: carotene
has_exact_synonym: carotenes
has_obo_namespace: chebi_ontology
has_related_synonym: carotenes
id: CHEBI:23042
in_subset: 3 STAR

epoxycarotenoid
type: Class
subclass of: xanthophyll
subclass of: CHEBI_32955
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: carotenoid epoxides
has_related_synonym: epoxycarotenoids
id: CHEBI:23043
in_subset: 3 STAR

carotenoid
type: Class
subclass of: tetraterpenoid
subclass of: Restriction
  on property: has parent hydride
  some values from: carotene
definition: One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded.
imported from: chebi.owl
database_cross_reference: CAS:36-88-4
has_exact_synonym: carotenoid
has_obo_namespace: chebi_ontology
has_related_synonym: a carotenoid
has_related_synonym: carotenes and carotenoids
has_related_synonym: carotenoids
id: CHEBI:23044
in_subset: 3 STAR

carotenol
type: Class
subclass of: xanthophyll
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: carotenols
has_related_synonym: hydroxycarotenoids
id: CHEBI:23045
in_subset: 3 STAR

cephalosporanic acid
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C10H11NO5S
inchi: InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1
inchikey: YGBFLZPYDUKSPT-MRVPVSSYSA-N
mass: 257.26408
monoisotopicmass: 257.036
has_exact_synonym: (6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:23064
in_subset: 3 STAR

cephalosporin
type: Class
subclass of: CHEBI_38311
definition: 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.
imported from: chebi.owl
formula: C7H5NO3SR2
mass: 183.18500
monoisotopicmass: 182.999
has_alternative_id: CHEBI:3538
database_cross_reference: KEGG:C00875
database_cross_reference: PMID:10069359
database_cross_reference: PMID:11936371
database_cross_reference: PMID:12833570
database_cross_reference: PMID:24269048
database_cross_reference: PMID:3320614
database_cross_reference: PMID:6762896
database_cross_reference: PMID:8426246
database_cross_reference: Wikipedia:Cephalosporin
has_exact_synonym: Cephalosporin
has_obo_namespace: chebi_ontology
has_related_synonym: cephalosphorin
has_related_synonym: cephalosphorins
has_related_synonym: cephalosporins
id: CHEBI:23066
in_subset: 3 STAR

chelate-forming peptide
type: Class
subclass of: peptide antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chelate-forming peptides
id: CHEBI:23089
in_subset: 1 STAR

chiro-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
has_exact_synonym: chiro-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: chiro-inositols
id: CHEBI:23098
in_subset: 3 STAR

chitodextrin
type: Class
subclass of: dextrins
imported from: chebi.owl
formula: C16H28N2O11
has_alternative_id: CHEBI:3598
database_cross_reference: KEGG:C00851
has_exact_synonym: Chitodextrin
has_obo_namespace: chebi_ontology
has_related_synonym: chitodextrins
id: CHEBI:23103
in_subset: 1 STAR

chitooligosaccharide
type: Class
subclass of: CHEBI_50699
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chitooligosaccharides
id: CHEBI:23104
in_subset: 1 STAR

chlorate salt
type: Class
subclass of: chlorine molecular entity
subclass of: salt
definition: Any salt that has chlorate, [ClO3](-), as the anionic component.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chlorate salts
id: CHEBI:23109
in_subset: 3 STAR

chloride salt
type: Class
subclass of: chlorine molecular entity
subclass of: CHEBI_33958
subclass of: Restriction
  on property: has_part
  some values from: chloride
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chloride salts
has_related_synonym: chlorides
id: CHEBI:23114
in_subset: 3 STAR

chlorohydrocarbon
type: Class
subclass of: halohydrocarbon
subclass of: CHEBI_36683
definition: A compound derived from a hydrocarbon by replacing at least one hydrogen atom with a chlorine atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chlorinated hydrocarbons
has_related_synonym: chlorohydrocarbons
id: CHEBI:23115
in_subset: 3 STAR

chlorine molecular entity
type: Class
subclass of: halogen molecular entity
definition: A halogen molecular entity containing one or more atoms of chlorine.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23117
in_subset: 3 STAR

chlorite salt
type: Class
subclass of: salt
definition: Any salt that has chlorite, [ClO2](-), as the anionic component.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chlorite salts
id: CHEBI:23118
in_subset: 3 STAR

chloropropane-1,2-diol
type: Class
subclass of: propane-1,2-diols
subclass of: CHEBI_36683
definition: An organochlorine compound that is propane-1,2-diol substituted by a chlorine atom at unspecified position.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chloropropane-1,2-diols
id: CHEBI:23119
in_subset: 3 STAR

chloroalkane
type: Class
subclass of: haloalkane
subclass of: CHEBI_36683
definition: Any haloalkane that consists of an alkane substituted by at least one chloro group.
imported from: chebi.owl
has_exact_synonym: chloroalkane
has_obo_namespace: chebi_ontology
has_related_synonym: alkyl chloride
has_related_synonym: alkyl chlorides
has_related_synonym: chloroalkanes
id: CHEBI:23128
in_subset: 3 STAR

chlorobenzenes
type: Class
subclass of: benzenes
subclass of: CHEBI_36683
definition: Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23132
in_subset: 3 STAR

chlorobenzoic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_36685
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chlorobenzoic acids
id: CHEBI:23134
in_subset: 3 STAR

chloromethanes
type: Class
subclass of: volatile organic compound
subclass of: chloroalkane
subclass of: CHEBI_39279
definition: A halomethane that is methane in which one or more hydrogens has been replaced by chlorine.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23148
in_subset: 3 STAR

chlorophenol
type: Class
subclass of: chlorobenzenes
subclass of: CHEBI_38856
definition: A halophenol that is any phenol containing one or more covalently bonded chlorine atoms.
imported from: chebi.owl
database_cross_reference: Wikipedia:Chlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: chlorophenols
id: CHEBI:23150
in_subset: 3 STAR

cholate salt
type: Class
subclass of: CHEBI_36277
definition: A bile acid salt having cholate as the anionic component.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cholate salts
id: CHEBI:23169
in_subset: 3 STAR

choline ester
type: Class
subclass of: CHEBI_35701
subclass of: Restriction
  on property: has functional parent
  some values from: choline
imported from: chebi.owl
has_alternative_id: CHEBI:3666
has_obo_namespace: chebi_ontology
has_related_synonym: choline esters
id: CHEBI:23213
in_subset: 3 STAR

cholines
type: Class
subclass of: CHEBI_35267
definition: A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23217
in_subset: 3 STAR

bile acid taurine conjugate
type: Class
subclass of: CHEBI_36249
subclass of: Restriction
  on property: has functional parent
  some values from: taurine
definition: A bile acid conjugate resulting from the formal condensation of a bile acid with the amino group of taurine.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: bile acid taurine conjugates
id: CHEBI:23219
in_subset: 3 STAR

chromenes
type: Class
subclass of: CHEBI_38443
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23232
in_subset: 3 STAR

chromium molecular entity
type: Class
subclass of: CHEBI_33741
imported from: chebi.owl
has_exact_synonym: chromium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: chromium compounds
has_related_synonym: chromium molecular entities
id: CHEBI:23237
in_subset: 3 STAR

chromopeptide
type: Class
subclass of: peptide antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: chromopeptides
id: CHEBI:23239
in_subset: 1 STAR

cinnamate
type: Class
subclass of: CHEBI_33659
subclass of: CHEBI_36091
definition: A member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid.
imported from: chebi.owl
formula: C9H7O2
inchi: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1
inchikey: WBYWAXJHAXSJNI-UHFFFAOYSA-M
mass: 147.15068
monoisotopicmass: 147.045
smiles: [H]C(=Cc1ccccc1)C([O-])=O
database_cross_reference: Beilstein:3904519
database_cross_reference: CAS:4151-45-5
database_cross_reference: Gmelin:328657
has_exact_synonym: 3-phenylprop-2-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-phenyl-2-propenoate
has_related_synonym: 3-phenyl-2-propenoic acid, ion(1-)
has_related_synonym: 3-phenylacrylate
has_related_synonym: cinnamic acid, ion(1-)
id: CHEBI:23248
in_subset: 3 STAR

cinnamic acids
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_50860
subclass of: CHEBI_78840
subclass of: CHEBI_79020
definition: Any alpha,beta-unsaturated monocarboxylic acid based on the cinnamic acid skeleton and its substituted derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23252
in_subset: 3 STAR

cis-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
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+
inchikey: CDAISMWEOUEBRE-JMVOWJSSSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_exact_synonym: cis-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,3,4,5,6/0-cyclohexanetetrol
id: CHEBI:23311
in_subset: 3 STAR

cob(III)alamins
type: Class
subclass of: cobalamins
imported from: chebi.owl
has_exact_synonym: cob(III)alamins
has_obo_namespace: chebi_ontology
id: CHEBI:23333
in_subset: 1 STAR

cobalamins
type: Class
subclass of: cobamides
imported from: chebi.owl
has_exact_synonym: cobalamins
has_obo_namespace: chebi_ontology
id: CHEBI:23334
in_subset: 1 STAR

cobalt cation
type: Class
subclass of: CHEBI_33515
imported from: chebi.owl
formula: Co
has_exact_synonym: cobalt cation
has_obo_namespace: chebi_ontology
has_related_synonym: cobalt cations
id: CHEBI:23336
in_subset: 3 STAR

cobamides
type: Class
subclass of: cobalt-corrinoid hexaamide
imported from: chebi.owl
database_cross_reference: KEGG:C00210
has_exact_synonym: cobamides
has_obo_namespace: chebi_ontology
id: CHEBI:23341
in_subset: 1 STAR

colitose
type: Class
subclass of: dideoxyhexose
imported from: chebi.owl
formula: C6H12O4
inchi: InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1
inchikey: GNTQICZXQYZQNE-ZLUOBGJFSA-N
mass: 148.15708
monoisotopicmass: 148.074
database_cross_reference: CAS:4221-05-0
has_exact_synonym: 3,6-dideoxy-L-xylo-hexose
has_obo_namespace: chebi_ontology
has_related_synonym: 3,6-deoxy-L-galactose
id: CHEBI:23360
in_subset: 3 STAR

commelinoid glucuronoarabinoxylan
type: Class
subclass of: glucuronoarabinoxylans
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: commelinoid glucuronoarabinoxylans
id: CHEBI:23365
in_subset: 1 STAR

molecular entity
type: Class
subclass of: chemical entity
definition: Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
imported from: chebi.owl
imported from: pr.owl
has_exact_synonym: molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: entidad molecular
has_related_synonym: entidades moleculares
has_related_synonym: entite moleculaire
has_related_synonym: molecular entities
has_related_synonym: molekulare Entitaet
id: CHEBI:23367
in_subset: 3 STAR

copper molecular entity
type: Class
subclass of: CHEBI_33745
imported from: chebi.owl
has_exact_synonym: copper molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: copper compounds
has_related_synonym: copper molecular entities
id: CHEBI:23377
in_subset: 3 STAR

copper cation
type: Class
subclass of: copper molecular entity
subclass of: CHEBI_33515
imported from: chebi.owl
formula: Cu
has_exact_synonym: copper cation
has_obo_namespace: chebi_ontology
has_related_synonym: Cu cation
has_related_synonym: copper cations
id: CHEBI:23378
in_subset: 3 STAR

cobalt-corrinoid hexaamide
type: Class
subclass of: CHEBI_33906
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cobalt-corrinoid hexaamides
has_related_synonym: corrinoid hexaamides
id: CHEBI:23390
in_subset: 1 STAR

coumarate
type: Class
subclass of: CHEBI_35757
subclass of: CHEBI_36091
definition: A member of the class of cinnamates obtained by the deprotonation of the carboxy group of coumaric acid.
imported from: chebi.owl
formula: C9H7O3
has_obo_namespace: chebi_ontology
has_related_synonym: courmarate
id: CHEBI:23399
in_subset: 3 STAR

coumaric acid
type: Class
subclass of: chemical entity
subclass of: monohydroxycinnamic acid
definition: A monohydroxycinnamic acid that is prop-2-enoic acid substituted by a hydroxyphenyl group at position 3.
imported from: chebi.owl
formula: C9H8O3
database_cross_reference: CAS:25429-38-3
has_exact_synonym: 3-(hydroxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(hydroxyphenyl)-2-propenoic acid
has_related_synonym: hydroxycinnamic acid
id: CHEBI:23401
in_subset: 3 STAR

coumarins
type: Class
subclass of: benzopyran
subclass of: phenylpropanoid
subclass of: CHEBI_38445
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23403
in_subset: 3 STAR

copper(II) sulfate
type: Class
subclass of: CHEBI_51336
subclass of: Restriction
  on property: has_part
  some values from: copper(2+)
definition: A metal sulfate compound having copper(2+) as the metal ion.
imported from: chebi.owl
formula: CuO4S
inchi: InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
inchikey: ARUVKPQLZAKDPS-UHFFFAOYSA-L
mass: 159.60960
monoisotopicmass: 158.881
smiles: [Cu++].[O-]S([O-])(=O)=O
database_cross_reference: CAS:7758-98-7
database_cross_reference: Gmelin:8294
database_cross_reference: KEGG:C18713
database_cross_reference: PMID:10469300
database_cross_reference: PMID:8566016
database_cross_reference: Wikipedia:Copper(II)_sulfate
has_exact_synonym: Copper(II) sulfate
has_exact_synonym: copper(2+) sulfate
has_exact_synonym: copper(II) sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: CuSO4
has_related_synonym: Cupric sulfate
has_related_synonym: copper sulfate
has_related_synonym: cupric sulfate anhydrous
id: CHEBI:23414
in_subset: 3 STAR

cyanates
type: Class
subclass of: CHEBI_35352
definition: Salts and esters of cyanic acid, HOC#N; compounds carrying the cyanate functional group -O-C#N.
imported from: chebi.owl
has_exact_synonym: cyanates
has_obo_namespace: chebi_ontology
id: CHEBI:23420
in_subset: 3 STAR

cyanides
type: Class
subclass of: CHEBI_35352
definition: Salts and C-organyl derivatives of hydrogen cyanide, HC#N.
imported from: chebi.owl
has_exact_synonym: cyanides
has_obo_namespace: chebi_ontology
id: CHEBI:23424
in_subset: 3 STAR

cyanogenic glycoside
type: Class
subclass of: nitrile
subclass of: glycoside
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A glycoside in which the aglycone contains a cyanide group. A cyanogenic glycoside can release poisonous hydrogen cyanide if acted upon by some enzyme.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cyanogenic glycosides
id: CHEBI:23436
in_subset: 3 STAR

cyclic nucleotide
type: Class
subclass of: CHEBI_36976
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cyclic nucleotides
id: CHEBI:23447
in_subset: 3 STAR

cyclic oligosaccharide
type: Class
subclass of: CHEBI_50699
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cyclic oligosaccharides
id: CHEBI:23448
in_subset: 3 STAR

cyclic peptide
type: Class
subclass of: peptide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Cyclopeptid
has_related_synonym: Zyklopeptid
has_related_synonym: cyclic peptides
has_related_synonym: peptide cyclique
has_related_synonym: peptido ciclico
id: CHEBI:23449
in_subset: 3 STAR

cyclitol
type: Class
subclass of: polyol
definition: A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom.
imported from: chebi.owl
has_exact_synonym: cyclitols
has_obo_namespace: chebi_ontology
id: CHEBI:23451
in_subset: 3 STAR

cyclodextrin
type: Class
subclass of: cyclic oligosaccharide
subclass of: CHEBI_51026
definition: A macrocycle composed of five or more D-glucopyranose units bonded via (1->4)-linkages.
imported from: chebi.owl
database_cross_reference: Wikipedia:Cyclodextrin
has_obo_namespace: chebi_ontology
has_related_synonym: cyclodextrins
id: CHEBI:23456
in_subset: 3 STAR

cyclopentanols
type: Class
subclass of: alcohol
subclass of: CHEBI_33598
definition: An alcohol in which one or more hydroxy groups are attached to a cyclopentane skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23495
in_subset: 3 STAR

cyclopropenyl fatty acid
type: Class
subclass of: unsaturated fatty acid
subclass of: CHEBI_33598
subclass of: CHEBI_35366
definition: Any fatty acid containing a three-membered carbocyclic unit which includes a double bond.
imported from: chebi.owl
database_cross_reference: PMID:11997456
database_cross_reference: PMID:17323967
database_cross_reference: PMID:4302036
database_cross_reference: PMID:5953351
has_obo_namespace: chebi_ontology
has_related_synonym: CPE-FA
has_related_synonym: CPE-FAs
has_related_synonym: CPFA
has_related_synonym: CPFAs
has_related_synonym: Cp-FA
has_related_synonym: Cp-FAs
has_related_synonym: cyclopropene fatty acid
has_related_synonym: cyclopropene fatty acids
has_related_synonym: cyclopropenoid fatty acids
has_related_synonym: cyclopropenyl fatty acids
id: CHEBI:23501
in_subset: 3 STAR

4-amino-1,2-oxazolidin-3-one
type: Class
subclass of: serine derivative
subclass of: CHEBI_38329
subclass of: CHEBI_50994
subclass of: CHEBI_75606
definition: A member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group.
imported from: chebi.owl
formula: C3H6N2O2
inchi: InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)
inchikey: DYDCUQKUCUHJBH-UHFFFAOYSA-N
mass: 102.09190
monoisotopicmass: 102.043
smiles: NC1CONC1=O
database_cross_reference: CAS:68-39-3
database_cross_reference: KEGG:C06682
has_exact_synonym: 4-amino-1,2-oxazolidin-3-one
has_obo_namespace: chebi_ontology
has_related_synonym: cycloserine
id: CHEBI:23503
in_subset: 3 STAR

cysteine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: cysteine
definition: An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues.
imported from: chebi.owl
has_exact_synonym: cysteine derivative
has_obo_namespace: chebi_ontology
id: CHEBI:23509
in_subset: 3 STAR

cytidine 3'-phosphate
type: Class
subclass of: cytidine phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cytidine 3'-phosphates
id: CHEBI:23518
in_subset: 3 STAR

cytidine 5'-phosphate
type: Class
subclass of: cytidine phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cytidine 5'-phosphates
id: CHEBI:23521
in_subset: 3 STAR

cytidine phosphate
type: Class
subclass of: cytidines
subclass of: nucleoside phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: cytidine phosphates
id: CHEBI:23523
in_subset: 3 STAR

cytidines
type: Class
subclass of: CHEBI_39446
subclass of: Restriction
  on property: has functional parent
  some values from: cytosine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23524
in_subset: 3 STAR

cytochalasin
type: Class
subclass of: isoindoles
imported from: chebi.owl
database_cross_reference: Wikipedia:Cytochalasin
has_obo_namespace: chebi_ontology
has_related_synonym: cytochalasins
id: CHEBI:23528
in_subset: 3 STAR

deoxycholate
type: Class
subclass of: CHEBI_36235
imported from: chebi.owl
formula: C24H39O4
inchi: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
inchikey: KXGVEGMKQFWNSR-LLQZFEROSA-M
mass: 391.56406
monoisotopicmass: 391.285
database_cross_reference: Beilstein:3629953
database_cross_reference: Gmelin:1774558
has_exact_synonym: 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate
has_exact_synonym: deoxycholate
has_obo_namespace: chebi_ontology
has_related_synonym: 3alpha,12alpha-dihydroxy-5beta-cholanate
has_related_synonym: Desoxycholat
id: CHEBI:23614
in_subset: 3 STAR

deoxygalactose
type: Class
subclass of: deoxyhexose
imported from: chebi.owl
has_exact_synonym: deoxygalactose
has_obo_namespace: chebi_ontology
has_related_synonym: deoxygalactoses
id: CHEBI:23622
in_subset: 3 STAR

deoxyglucose
type: Class
subclass of: deoxyhexose
definition: A deoxyhexose comprising glucose having at least one hydroxy group replaced by hydrogen.
imported from: chebi.owl
has_exact_synonym: deoxyglucose
has_obo_namespace: chebi_ontology
has_related_synonym: deoxyglucoses
id: CHEBI:23623
in_subset: 3 STAR

deoxyhexose
type: Class
subclass of: deoxy sugar
subclass of: CHEBI_33917
definition: Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen.
imported from: chebi.owl
has_exact_synonym: deoxyhexose
has_obo_namespace: chebi_ontology
has_related_synonym: deoxyhexoses
id: CHEBI:23628
in_subset: 3 STAR

deoxyaldopentose phosphate
type: Class
subclass of: aldopentose phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: deoxyaldopentose phosphates
has_related_synonym: deoxypentose phosphate
id: CHEBI:23634
in_subset: 3 STAR

deoxyribonucleoside
type: Class
subclass of: CHEBI_33838
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: deoxyribonucleosides
id: CHEBI:23636
in_subset: 3 STAR

deoxy sugar
type: Class
subclass of: carbohydrate
definition: Any sugar having a hydroxy group replaced with a hydrogen atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: deoxy sugars
has_related_synonym: deoxysugar
has_related_synonym: deoxysugars
id: CHEBI:23639
in_subset: 3 STAR

depsipeptide
type: Class
subclass of: peptide
definition: 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.
imported from: chebi.owl
has_exact_synonym: depsipeptides
has_obo_namespace: chebi_ontology
has_related_synonym: Depsipeptid
id: CHEBI:23643
in_subset: 3 STAR

dextrins
type: Class
subclass of: CHEBI_37163
definition: Glucans produced by the hydrolysis of starch or glycogen. They are mixtures of polymers of D-glucose units linked by alpha(1->4) or alpha(1->6) glycosidic bonds.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:23652
in_subset: 3 STAR

diamine
type: Class
subclass of: CHEBI_88061
definition: Any polyamine that contains two amino groups.
imported from: chebi.owl
has_exact_synonym: diamines
has_obo_namespace: chebi_ontology
id: CHEBI:23666
in_subset: 3 STAR

2,6-diaminopimelate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2,6-diaminopimelic acid
definition: A dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid.
imported from: chebi.owl
formula: C7H12N2O4
inchi: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2
inchikey: GMKMEZVLHJARHF-UHFFFAOYSA-L
mass: 188.18126
monoisotopicmass: 188.080
smiles: NC(CCCC(N)C([O-])=O)C([O-])=O
has_exact_synonym: 2,6-diaminoheptanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: diaminoheptanedioate
has_related_synonym: diaminopimelate
id: CHEBI:23671
in_subset: 3 STAR

2,6-diaminopimelic acid
type: Class
subclass of: CHEBI_36164
subclass of: Restriction
  on property: has functional parent
  some values from: pimelic acid
definition: The amino dicarboxylic acid that is heptanedioic acid with amino aubstituents at C-2 and C-6.
imported from: chebi.owl
formula: C7H14N2O4
inchi: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
inchikey: GMKMEZVLHJARHF-UHFFFAOYSA-N
mass: 190.19714
monoisotopicmass: 190.095
smiles: NC(CCCC(N)C(O)=O)C(O)=O
database_cross_reference: Beilstein:1787719
database_cross_reference: CAS:583-93-7
database_cross_reference: DrugBank:DB03590
database_cross_reference: PMID:10930630
database_cross_reference: PMID:13984704
database_cross_reference: PMID:23913026
database_cross_reference: Reaxys:1787719
has_exact_synonym: 2,6-diaminoheptanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Diaminopimelic acid
has_related_synonym: Dpm
has_related_synonym: alpha,epsilon-diaminopimelic acid
id: CHEBI:23673
in_subset: 3 STAR

diazole
type: Class
subclass of: CHEBI_68452
definition: 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.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: diazoles
id: CHEBI:23677
in_subset: 3 STAR

dicarboxylic acid amide
type: Class
subclass of: CHEBI_37622
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: dicarboxylic acid amides
id: CHEBI:23690
in_subset: 3 STAR

dichlorobenzene
type: Class
subclass of: chlorobenzenes
definition: Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions.
imported from: chebi.owl
formula: C6H4Cl2
has_exact_synonym: dichlorobenzene
has_obo_namespace: chebi_ontology
has_related_synonym: Dichlorbenzol
has_related_synonym: dichlorobenzenes
id: CHEBI:23697
in_subset: 3 STAR

dichlorophenol
type: Class
subclass of: chlorobenzenes
subclass of: chlorophenol
definition: Any chlorophenol carrying chloro substituents.
imported from: chebi.owl
database_cross_reference: Wikipedia:Dichlorophenol
has_obo_namespace: chebi_ontology
id: CHEBI:23702
in_subset: 3 STAR

dideoxyhexose
type: Class
subclass of: deoxyhexose
imported from: chebi.owl
has_exact_synonym: dideoxyhexose
has_obo_namespace: chebi_ontology
has_related_synonym: dideoxyhexoses
id: CHEBI:23703
in_subset: 3 STAR

pyrroline
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38101
imported from: chebi.owl
formula: C4H7N
database_cross_reference: CAS:28350-87-0
has_exact_synonym: pyrroline
has_obo_namespace: chebi_ontology
has_related_synonym: dihydropyrrole
has_related_synonym: pyrrolines
id: CHEBI:23763
in_subset: 3 STAR

quinolone
type: Class
subclass of: quinolines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: quinolones
id: CHEBI:23765
in_subset: 3 STAR

dihydrouridine
type: Class
subclass of: uridines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_59163
definition: The uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring.
imported from: chebi.owl
formula: C9H14N2O6
inchi: InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
inchikey: ZPTBLXKRQACLCR-XVFCMESISA-N
mass: 246.21730
monoisotopicmass: 246.085
database_cross_reference: CAS:5627-05-4
database_cross_reference: HMDB:HMDB0000497
database_cross_reference: PMID:12003496
database_cross_reference: PMID:19139092
database_cross_reference: PMID:19488969
database_cross_reference: PMID:21628433
database_cross_reference: PMID:22123979
database_cross_reference: PMID:2283377
database_cross_reference: PMID:2692708
database_cross_reference: PMID:2817393
database_cross_reference: PMID:3512560
database_cross_reference: PMID:4910242
database_cross_reference: PMID:5133096
database_cross_reference: PMID:5139934
database_cross_reference: PMID:5572899
database_cross_reference: PMID:5640373
database_cross_reference: PMID:8299222
database_cross_reference: PMID:8555190
database_cross_reference: PMID:8604341
database_cross_reference: PMID:8774907
database_cross_reference: PMID:9417777
database_cross_reference: Patent:EP287128
database_cross_reference: Patent:US4017606
database_cross_reference: Patent:US4210638
database_cross_reference: Patent:US4894364
database_cross_reference: Patent:US4990499
database_cross_reference: Patent:US5624824
database_cross_reference: Patent:US5652358
database_cross_reference: Patent:US5968914
database_cross_reference: Patent:WO2005112635
database_cross_reference: Reaxys:28807
database_cross_reference: Wikipedia:Dihydrouridine
has_exact_synonym: 5,6-dihydrouridine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-ribofuranosylhydrouracil
has_related_synonym: 3,4-Dihydrouridine
has_related_synonym: D
id: CHEBI:23774
in_subset: 3 STAR

dihydroxybenzoic acid
type: Class
subclass of: hydroxybenzoic acid
definition: Any member of the class of hydroxybenzoic acids carrying two phenolic hydroxy groups on the benzene ring and its derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: dihydroxybenzoic acids
id: CHEBI:23778
in_subset: 3 STAR

dihydroxyproline
type: Class
subclass of: hydroxyproline
definition: A hydroxyproline that is proline substituted by two hydroxy substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: dihydroxyprolines
id: CHEBI:23791
in_subset: 3 STAR

({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate
type: Class
subclass of: CHEBI_37045
subclass of: CHEBI_37096
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:237958
in_subset: 2 STAR

dimethylxanthine
type: Class
subclass of: methylxanthine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: dimethylxanthines
id: CHEBI:23818
in_subset: 3 STAR

diol
type: Class
subclass of: polyol
definition: A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols.
imported from: chebi.owl
database_cross_reference: Wikipedia:Diol
has_exact_synonym: diols
has_obo_namespace: chebi_ontology
id: CHEBI:23824
in_subset: 3 STAR

disaccharide phosphate
type: Class
subclass of: carbohydrate phosphate
subclass of: CHEBI_63353
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: disaccharide phosphates
id: CHEBI:23843
in_subset: 3 STAR

diterpenoid
type: Class
subclass of: terpenoid
definition: 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).
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMPR0104
has_exact_synonym: diterpenoids
has_obo_namespace: chebi_ontology
has_related_synonym: C20 isoprenoids
has_related_synonym: diterpenoides
id: CHEBI:23849
in_subset: 3 STAR

behenate
type: Class
subclass of: CHEBI_57560
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: CHEBI_76619
subclass of: CHEBI_83955
subclass of: Restriction
  on property: is conjugate base of
  some values from: behenic acid
definition: A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group.
imported from: chebi.owl
formula: C22H43O2
inchikey: UKMSUNONTOPOIO-UHFFFAOYSA-M
mass: 339.57560
monoisotopicmass: 339.326
smiles: CCCCCCCCCCCCCCCCCCCCCC([O-])=O
database_cross_reference: Gmelin:351197
database_cross_reference: KEGG:C08281
has_exact_synonym: behenate
has_exact_synonym: docosanoate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]20-COO(-)
has_related_synonym: Docosanoate
has_related_synonym: docosanoate
id: CHEBI:23858
in_subset: 3 STAR

dodecyl sulfate
type: Class
subclass of: CHEBI_58958
imported from: chebi.owl
formula: C12H25O4S
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
inchikey: MOTZDAYCYVMXPC-UHFFFAOYSA-M
mass: 265.39050
monoisotopicmass: 265.147
smiles: CCCCCCCCCCCCOS([O-])(=O)=O
database_cross_reference: Beilstein:1820003
database_cross_reference: DrugBank:DB03967
database_cross_reference: Gmelin:336103
database_cross_reference: UM-BBD_compID:c0563
has_exact_synonym: dodecyl sulfate
has_obo_namespace: chebi_ontology
id: CHEBI:23872
in_subset: 3 STAR

icosanoid
type: Class
subclass of: CHEBI_61697
definition: Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA).
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMFA03
database_cross_reference: PMID:12697726
database_cross_reference: PMID:16107763
database_cross_reference: PMID:19160658
database_cross_reference: PMID:2657063
database_cross_reference: Wikipedia:Eicosanoid
has_exact_synonym: icosanoid
has_obo_namespace: chebi_ontology
has_related_synonym: eicosanoid
has_related_synonym: eicosanoids
has_related_synonym: icosanoids
id: CHEBI:23899
in_subset: 3 STAR

monoatomic anion
type: Class
subclass of: anion
subclass of: monoatomic ion
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic anions
id: CHEBI:23905
in_subset: 3 STAR

monoatomic cation
type: Class
subclass of: monoatomic ion
subclass of: CHEBI_36916
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic cations
id: CHEBI:23906
in_subset: 3 STAR

epi-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
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+
inchikey: CDAISMWEOUEBRE-NIPYSYMMSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_exact_synonym: epi-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,3,4,5/6-cyclohexanehexol
id: CHEBI:23927
in_subset: 3 STAR

erythromycins
type: Class
subclass of: macrolide antibiotic
imported from: chebi.owl
has_exact_synonym: erythromycins
has_obo_namespace: chebi_ontology
id: CHEBI:23953
in_subset: 1 STAR

ethanediol
type: Class
subclass of: diol
definition: Any diol that is ethane or substituted ethane carrying two hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ethanediols
id: CHEBI:23976
in_subset: 3 STAR

ethanolamines
type: Class
subclass of: amino alcohol
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ethanolamine
id: CHEBI:23981
in_subset: 3 STAR

ethyl ester
type: Class
subclass of: CHEBI_33308
subclass of: Restriction
  on property: has functional parent
  some values from: ethanol
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33575
definition: Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol.
imported from: chebi.owl
formula: C3H5O2R
mass: 73.07060
monoisotopicmass: 73.029
smiles: CCOC([*])=O
has_alternative_id: CHEBI:85056
has_obo_namespace: chebi_ontology
has_related_synonym: carboxylic acid ethyl ester
has_related_synonym: carboxylic acid ethyl esters
has_related_synonym: ethyl carboxylate
has_related_synonym: ethyl carboxylates
has_related_synonym: ethyl esters
id: CHEBI:23990
in_subset: 3 STAR

ethyl sulfide
type: Class
subclass of: aliphatic sulfide
definition: An aliphatic sulfide in which the sulfur atom is bonded to at least one ethyl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ethyl sulfides
id: CHEBI:23996
in_subset: 3 STAR

bromfenac
type: Class
subclass of: benzophenones
subclass of: CHEBI_33856
subclass of: CHEBI_37141
subclass of: CHEBI_48975
definition: Amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure.
imported from: chebi.owl
formula: C15H12BrNO3
inchi: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
inchikey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
mass: 334.16500
monoisotopicmass: 333.000
smiles: Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1
database_cross_reference: Beilstein:8335547
database_cross_reference: CAS:91714-94-2
database_cross_reference: DrugBank:DB00963
database_cross_reference: Drug_Central:401
database_cross_reference: KEGG:D07541
database_cross_reference: LINCS:LSM-5585
database_cross_reference: Patent:EP221753
database_cross_reference: Patent:US4683242
database_cross_reference: Wikipedia:Bromfenac
has_exact_synonym: [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-3-(4-bromobenzoyl)benzeneacetic acid
has_related_synonym: [2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid
has_related_synonym: bromfenac
has_related_synonym: bromfenaco
has_related_synonym: bromfenacum
id: CHEBI:240107
in_subset: 3 STAR

fatty alcohol
type: Class
subclass of: lipid
subclass of: alcohol
definition: An aliphatic alcohol consisting of a chain of 8 to 22 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched.
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMFA05
has_exact_synonym: fatty alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: Fettalkohol
has_related_synonym: Fettalkohole
has_related_synonym: alcool gras
has_related_synonym: fatty alcohols
id: CHEBI:24026
in_subset: 3 STAR

ferulic acids
type: Class
subclass of: monohydroxycinnamic acid
subclass of: hydroxycinnamic acid
subclass of: CHEBI_33853
subclass of: CHEBI_35618
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24031
in_subset: 3 STAR

flavin adenine dinucleotide
type: Class
subclass of: flavin
subclass of: CHEBI_36981
subclass of: CHEBI_47885
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24040
in_subset: 3 STAR

flavin mononucleotide
type: Class
subclass of: flavin
subclass of: CHEBI_36981
subclass of: CHEBI_37010
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24041
in_subset: 3 STAR

flavones
type: Class
subclass of: CHEBI_47916
definition: A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives.
imported from: chebi.owl
database_cross_reference: MetaCyc:Flavones
database_cross_reference: Wikipedia:Flavone
has_obo_namespace: chebi_ontology
has_related_synonym: 2-aryl-1-benzopyran-4-one
has_related_synonym: 2-aryl-1-benzopyran-4-ones
has_related_synonym: 2-arylchromen-4-one
has_related_synonym: 2-arylchromen-4-ones
has_related_synonym: a flavone
id: CHEBI:24043
in_subset: 3 STAR

fluoride salt
type: Class
subclass of: fluorine molecular entity
subclass of: CHEBI_33958
subclass of: Restriction
  on property: has_part
  some values from: fluoride
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: fluoride salts
has_related_synonym: fluorides
id: CHEBI:24060
in_subset: 3 STAR

fluorine molecular entity
type: Class
subclass of: halogen molecular entity
imported from: chebi.owl
has_exact_synonym: fluorine molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: fluorine compounds
has_related_synonym: fluorine molecular entities
id: CHEBI:24062
in_subset: 3 STAR

formamides
type: Class
subclass of: CHEBI_37622
definition: Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H).
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24079
in_subset: 3 STAR

fucoside
type: Class
subclass of: CHEBI_35315
imported from: chebi.owl
has_exact_synonym: fucoside
has_obo_namespace: chebi_ontology
has_related_synonym: fucosides
id: CHEBI:24119
in_subset: 3 STAR

fungicide
type: Class
subclass of: pesticide
subclass of: CHEBI_35718
definition: A substance used to destroy fungal pests.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: fungicides
id: CHEBI:24127
in_subset: 3 STAR

furans
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38104
definition: Compounds containing at least one furan ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: oxacyclopenta-2,4-dienes
id: CHEBI:24129
in_subset: 3 STAR

dimyristoylphosphatidyl choline
type: Class
subclass of: CHEBI_64482
definition: A phosphatidylcholine where the phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl).
imported from: chebi.owl
formula: C36H72NO8P
inchi: InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3
inchikey: CITHEXJVPOWHKC-UHFFFAOYSA-N
mass: 677.93250
monoisotopicmass: 677.500
smiles: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
database_cross_reference: CAS:18656-38-7
database_cross_reference: Drug_Central:4651
database_cross_reference: PMID:2190620
database_cross_reference: PMID:2538726
database_cross_reference: Reaxys:1917934
has_exact_synonym: 2,3-bis(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: (1)-(7-myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide
has_related_synonym: 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine
has_related_synonym: 1,2-ditetradecanoyl-sn-glycero-3-phosphocholine
has_related_synonym: 2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
has_related_synonym: DMPC
has_related_synonym: [2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium
has_related_synonym: dimyristoyl-phosphatidylcholine
has_related_synonym: dimyristoylphosphatidylcholine
id: CHEBI:241349
in_subset: 3 STAR

galactoglucomannan
type: Class
subclass of: CHEBI_61298
definition: A heteroglycan that consists of a backbone of randomly distributed (1->4)-linked mannose and glucose units with (1->6)-linked galactose units attached to mannose units.
imported from: chebi.owl
database_cross_reference: PMID:2426444
has_obo_namespace: chebi_ontology
id: CHEBI:24144
in_subset: 3 STAR

galactonic acid
type: Class
subclass of: CHEBI_33752
definition: A hexonic acid that has been found to increase in red blood cells of galactosemic patients.
imported from: chebi.owl
formula: C6H12O7
database_cross_reference: PMID:14680973
has_obo_namespace: chebi_ontology
id: CHEBI:24149
in_subset: 3 STAR

galactonolactone
type: Class
subclass of: aldonolactone
subclass of: CHEBI_37421
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: galactonolactones
has_related_synonym: galacturonic acid lactone
id: CHEBI:24150
in_subset: 3 STAR

galactosamine phosphate
type: Class
subclass of: hexosamine phosphate
imported from: chebi.owl
has_exact_synonym: galactosamine phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: galactosamine phosphates
id: CHEBI:24154
in_subset: 3 STAR

galactosamine
type: Class
subclass of: hexosamine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: galactosamines
id: CHEBI:24156
in_subset: 3 STAR

galactoside
type: Class
subclass of: CHEBI_35313
imported from: chebi.owl
has_exact_synonym: galactoside
has_obo_namespace: chebi_ontology
has_related_synonym: galactosides
id: CHEBI:24163
in_subset: 3 STAR

galactosylglycerol phosphate
type: Class
subclass of: CHEBI_36310
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: galactosylglycerol phosphates
id: CHEBI:24167
in_subset: 3 STAR

galacturonate
type: Class
subclass of: hexuronate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33830
imported from: chebi.owl
formula: C6H9O7
has_obo_namespace: chebi_ontology
id: CHEBI:24175
in_subset: 3 STAR

geranylgeranylglycerol 1-phosphate
type: Class
subclass of: glycerol phosphate
subclass of: CHEBI_37739
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: geranylgeranylglycerol 1-phosphates
id: CHEBI:24232
in_subset: 3 STAR

gluconate
type: Class
subclass of: CHEBI_33804
subclass of: Restriction
  on property: is conjugate base of
  some values from: gluconic acid
imported from: chebi.owl
formula: C6H11O7
has_exact_synonym: gluconate
has_obo_namespace: chebi_ontology
id: CHEBI:24265
in_subset: 3 STAR

gluconic acid
type: Class
subclass of: CHEBI_33752
subclass of: Restriction
  on property: is conjugate acid of
  some values from: gluconate
imported from: chebi.owl
formula: C6H11O7
database_cross_reference: DrugBank:DB04304
has_obo_namespace: chebi_ontology
id: CHEBI:24266
in_subset: 3 STAR

gluconolactone
type: Class
subclass of: aldonolactone
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: gluconolactones
id: CHEBI:24267
in_subset: 3 STAR

glucosamine phosphate
type: Class
subclass of: amino sugar phosphate
subclass of: hexosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI 5417
definition: A hexosamine phosphate having glucosamine as the amino sugar component.
imported from: chebi.owl
has_exact_synonym: glucosamine phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: glucosamine phosphates
id: CHEBI:24269
in_subset: 3 STAR

glucosamines
type: Class
subclass of: hexosamine
definition: Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24271
in_subset: 3 STAR

glucoside
type: Class
subclass of: CHEBI_35313
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glucosides
id: CHEBI:24278
in_subset: 3 STAR

glucosylglycerol phosphate
type: Class
subclass of: CHEBI_36310
subclass of: CHEBI_63426
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glucosylglycerol phosphates
id: CHEBI:24286
in_subset: 3 STAR

glucuronate
type: Class
subclass of: CHEBI_33903
subclass of: Restriction
  on property: is conjugate base of
  some values from: glucuronic acid
imported from: chebi.owl
formula: C6H9O7
has_exact_synonym: glucuronate
has_obo_namespace: chebi_ontology
has_related_synonym: gluconuronate
id: CHEBI:24297
in_subset: 3 STAR

glucuronic acid
type: Class
subclass of: CHEBI_33886
subclass of: Restriction
  on property: is conjugate acid of
  some values from: glucuronate
imported from: chebi.owl
formula: C6H10O7
database_cross_reference: PMID:24617284
database_cross_reference: PMID:24879518
has_exact_synonym: glucuronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Glucuronsaeure
has_related_synonym: Glukuronsaeure
id: CHEBI:24298
in_subset: 3 STAR

glucuronoarabinoxylans
type: Class
subclass of: CHEBI_37166
imported from: chebi.owl
has_exact_synonym: glucuronoarabinoxylans
has_obo_namespace: chebi_ontology
id: CHEBI:24300
in_subset: 1 STAR

glucuronolactone
type: Class
subclass of: CHEBI_37421
imported from: chebi.owl
has_alternative_id: CHEBI:31655
database_cross_reference: KEGG:D01800
has_obo_namespace: chebi_ontology
has_related_synonym: glucuronolactones
id: CHEBI:24301
in_subset: 3 STAR

glucosiduronic acid
type: Class
subclass of: CHEBI_35314
subclass of: CHEBI_63436
definition: Any substance produced by linking glucuronic acid to another substance via a glycosidic bond.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glucosiduronic acids
has_related_synonym: glucuronide
id: CHEBI:24302
in_subset: 3 STAR

glutamic acid derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: glutamic acid
definition: An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24315
in_subset: 3 STAR

L-glutamine derivative
type: Class
subclass of: CHEBI_70813
subclass of: CHEBI_83811
subclass of: CHEBI_83982
subclass of: Restriction
  on property: has functional parent
  some values from: L-glutamine
definition: A proteinogenic amino acid derivative resulting from reaction of L-glutamine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-glutamine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24317
in_subset: 3 STAR

glutamine family amino acid
type: Class
subclass of: L-alpha-amino acid
subclass of: CHEBI_83813
definition: 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.
imported from: chebi.owl
database_cross_reference: PMID:20716061
has_obo_namespace: chebi_ontology
has_related_synonym: glutamine family amino acids
id: CHEBI:24318
in_subset: 3 STAR

glutarate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: glutaric acid
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of glutaric acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glutarate anion
has_related_synonym: glutarates
has_related_synonym: glutaric acid anion
id: CHEBI:24329
in_subset: 3 STAR

glutathione derivative
type: Class
subclass of: CHEBI_33261
subclass of: CHEBI_35352
subclass of: CHEBI_36963
subclass of: Restriction
  on property: has functional parent
  some values from: glutathione
definition: Any organonitrogen compound derived from the Glu-Cys-Gly tripeptide glutathione.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glutathione derivatives
id: CHEBI:24337
in_subset: 3 STAR

glutathionylcobalamin
type: Class
subclass of: cobalamins
imported from: chebi.owl
has_exact_synonym: glutathionylcobalamin
has_obo_namespace: chebi_ontology
id: CHEBI:24339
in_subset: 1 STAR

glycerates
type: Class
subclass of: CHEBI_33763
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24347
in_subset: 3 STAR

glycerol ether
type: Class
subclass of: ether
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
definition: Any ether having glyceryl as at least one of the O-substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24353
in_subset: 3 STAR

glycine derivative
type: Class
subclass of: CHEBI_83811
subclass of: Restriction
  on property: has functional parent
  some values from: glycine
definition: A proteinogenic amino acid derivative resulting from reaction of glycine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24373
in_subset: 3 STAR

glycogens
type: Class
subclass of: CHEBI_37163
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24384
in_subset: 3 STAR

glycopeptide
type: Class
subclass of: peptide
subclass of: CHEBI_63299
definition: Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide.
imported from: chebi.owl
has_alternative_id: CHEBI:24395
has_alternative_id: CHEBI:5478
has_exact_synonym: glycopeptides
has_obo_namespace: chebi_ontology
id: CHEBI:24396
in_subset: 3 STAR

glycophospholipid
type: Class
subclass of: phospholipid
subclass of: CHEBI_33563
subclass of: CHEBI_35740
definition: Any phospholipid that contain both phosphate and carbohydrate as integral structural components.
imported from: chebi.owl
has_exact_synonym: glycophospholipid
has_obo_namespace: chebi_ontology
has_related_synonym: glycophospholipids
has_related_synonym: phosphoglycolipids
id: CHEBI:24397
in_subset: 3 STAR

glycoside
type: Class
subclass of: CHEBI_63161
subclass of: CHEBI_63299
definition: 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.
imported from: chebi.owl
has_exact_synonym: glycosides
has_obo_namespace: chebi_ontology
has_related_synonym: O-glycoside
has_related_synonym: O-glycosides
has_related_synonym: glycosides
id: CHEBI:24400
in_subset: 3 STAR

glycosylglucose
type: Class
subclass of: CHEBI_36233
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glycosylglucoses
id: CHEBI:24405
in_subset: 3 STAR

glycosyl glycoside
type: Class
subclass of: CHEBI_36233
definition: Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres.
imported from: chebi.owl
has_exact_synonym: glycosyl glycoside
has_obo_namespace: chebi_ontology
has_related_synonym: glycosyl glycosides
id: CHEBI:24407
in_subset: 3 STAR

chemical entity
type: Class
subclass of: material entity
definition: A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances.
imported from: chebi.owl
has_exact_synonym: chemical entity
has_obo_namespace: chebi_ontology
id: CHEBI:24431
in_subset: 3 STAR

biological role
type: Class
subclass of: CHEBI_50906
definition: A role played by the molecular entity or part thereof within a biological context.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: biological function
id: CHEBI:24432
in_subset: 3 STAR

guanidines
type: Class
subclass of: CHEBI_35352
definition: 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.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24436
in_subset: 3 STAR

guanosine phosphate
type: Class
subclass of: guanosines
subclass of: nucleoside phosphate
subclass of: CHEBI_61295
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: guanosine phosphates
id: CHEBI:24455
in_subset: 3 STAR

guanosines
type: Class
subclass of: purine ribonucleoside
subclass of: Restriction
  on property: has functional parent
  some values from: guanine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24458
in_subset: 3 STAR

haloalkane
type: Class
subclass of: CHEBI_36684
definition: An organohalogen compound that is an alkane in which at least one hydrogen atom has been replaced by with a halogen atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: alkyl halide
has_related_synonym: alkyl halides
has_related_synonym: haloalkanes
id: CHEBI:24469
in_subset: 3 STAR

halogen molecular entity
type: Class
subclass of: CHEBI_33675
imported from: chebi.owl
has_exact_synonym: halogen molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: halogen compounds
has_related_synonym: halogen molecular entities
id: CHEBI:24471
in_subset: 3 STAR

halohydrocarbon
type: Class
subclass of: CHEBI_36684
subclass of: Restriction
  on property: has parent hydride
  some values from: hydrocarbon
definition: A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: halogenated hydrocarbons
has_related_synonym: halohydrocarbons
id: CHEBI:24472
in_subset: 3 STAR

heparan sulfate proteoglycan
type: Class
subclass of: CHEBI_37396
subclass of: CHEBI_37944
imported from: chebi.owl
has_exact_synonym: heparan sulfate proteoglycan
has_obo_namespace: chebi_ontology
has_related_synonym: heparan sulfate proteoglycans
id: CHEBI:24499
in_subset: 1 STAR

heparins
type: Class
subclass of: CHEBI_35722
subclass of: CHEBI_37395
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24505
in_subset: 3 STAR

heterocyclic antibiotic
type: Class
subclass of: organic heterocyclic compound
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: heterocyclic antibiotics
id: CHEBI:24531
in_subset: 1 STAR

organic heterocyclic compound
type: Class
subclass of: CHEBI_33285
subclass of: CHEBI_33595
subclass of: CHEBI_33832
subclass of: CHEBI 5686
definition: A cyclic compound having as ring members atoms of carbon and at least of one other element.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic heterocycle
has_related_synonym: organic heterocyclic compounds
id: CHEBI:24532
in_subset: 3 STAR

heterodetic cyclic peptide
type: Class
subclass of: cyclic peptide
definition: 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.
imported from: chebi.owl
has_exact_synonym: heterodetic cyclic peptide
has_obo_namespace: chebi_ontology
has_related_synonym: heterodetic cyclic peptides
has_related_synonym: peptide cyclique heterodetique
has_related_synonym: peptido ciclico heterodetico
id: CHEBI:24533
in_subset: 3 STAR

hexachlorocyclohexane
type: Class
subclass of: CHEBI_39154
imported from: chebi.owl
formula: C6H6Cl6
inchi: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
inchikey: JLYXXMFPNIAWKQ-UHFFFAOYSA-N
mass: 290.82804
monoisotopicmass: 287.860
smiles: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
database_cross_reference: Beilstein:1907331
database_cross_reference: CAS:608-73-1
database_cross_reference: Gmelin:261134
database_cross_reference: KEGG:C18738
has_exact_synonym: 1,2,3,4,5,6-hexachlorocyclohexane
has_exact_synonym: hexachlorocyclohexane
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3,4,5,6-Hexachlorocyclohexane
has_related_synonym: BHC
has_related_synonym: HCH
has_related_synonym: Hexachlorcyclohexan
has_related_synonym: Hexachlorzyklohexan
has_related_synonym: benzene hexachloride
has_related_synonym: hexachlorocyclohexanes
id: CHEBI:24536
in_subset: 3 STAR

hexadecenoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: monounsaturated fatty acid
subclass of: CHEBI_53339
subclass of: CHEBI_59202
definition: A C16 straight-chain monounsaturated fatty acid having one C=C double bond.
imported from: chebi.owl
formula: C16H30O2
database_cross_reference: PMID:17439666
has_exact_synonym: hexadecenoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 16:1
has_related_synonym: C16:1
has_related_synonym: FA 16:1
has_related_synonym: Hexadecensaeure
has_related_synonym: Hexadecensaeuren
has_related_synonym: acide hexadecenoique
has_related_synonym: acides hexadecenoiques
has_related_synonym: acido hexadecenoico
has_related_synonym: acidos hexadecenoicos
has_related_synonym: hexadecenoic acid 16:1
id: CHEBI:24548
in_subset: 3 STAR

hexadienoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_76567
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hexadienoates
id: CHEBI:24554
in_subset: 3 STAR

hexadienoic acid
type: Class
subclass of: polyunsaturated fatty acid
subclass of: CHEBI_59554
imported from: chebi.owl
formula: C6H8O2
has_exact_synonym: hexadienoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:24555
in_subset: 3 STAR

hexaric acid anion
type: Class
subclass of: aldaric acid anion
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hexarate
has_related_synonym: hexarates
has_related_synonym: hexaric acid anions
id: CHEBI:24576
in_subset: 3 STAR

hexaric acid
type: Class
subclass of: aldaric acid
imported from: chebi.owl
has_exact_synonym: hexaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: hexaric acids
id: CHEBI:24577
in_subset: 3 STAR

hexitol
type: Class
subclass of: alditol
imported from: chebi.owl
has_exact_synonym: hexitol
has_obo_namespace: chebi_ontology
has_related_synonym: hexitols
id: CHEBI:24583
in_subset: 3 STAR

hexosamine phosphate
type: Class
subclass of: amino sugar phosphate
imported from: chebi.owl
has_exact_synonym: hexosamine phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: hexosamine phosphates
id: CHEBI:24584
in_subset: 3 STAR

hexosamine
type: Class
subclass of: CHEBI_60926
definition: Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group.
imported from: chebi.owl
has_exact_synonym: hexosamine
has_obo_namespace: chebi_ontology
has_related_synonym: hexosamines
id: CHEBI:24586
in_subset: 3 STAR

hexosaminide
type: Class
subclass of: glycoside
subclass of: hexosamine
subclass of: amino sugar
imported from: chebi.owl
has_exact_synonym: hexosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: hexosaminides
id: CHEBI:24587
in_subset: 3 STAR

monosaccharide sulfate
type: Class
subclass of: CHEBI_35724
subclass of: CHEBI_63367
definition: Any carbohydrate sulfate that is a monosaccharide carrying at least one O-sulfo substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monosaccharide sulfates
id: CHEBI:24589
in_subset: 3 STAR

hexuronate
type: Class
subclass of: CHEBI_33549
subclass of: Restriction
  on property: is conjugate base of
  some values from: hexuronic acid
definition: A uronate obtained via deprotonation of the carboxy group of any hexuronic acid.
imported from: chebi.owl
has_alternative_id: CHEBI:60934
has_exact_synonym: hexuronate
has_obo_namespace: chebi_ontology
has_related_synonym: hexuronates
has_related_synonym: hexuronide
has_related_synonym: hexuronides
id: CHEBI:24591
in_subset: 3 STAR

hexuronic acid
type: Class
subclass of: uronic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hexuronate
imported from: chebi.owl
has_exact_synonym: hexuronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: hexuronic acids
id: CHEBI:24592
in_subset: 3 STAR

histidine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: histidine
definition: An amino acid derivative resulting from reaction of histidine at the amino group or the carboxy group, or from the replacement of any hydrogen of histidine by a heteroatom. The definition normally excludes peptides containing alanine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: histidine derivatives
id: CHEBI:24599
in_subset: 3 STAR

homocystines
type: Class
subclass of: sulfur-containing amino acid
subclass of: CHEBI_35489
subclass of: CHEBI_83925
definition: A non-proteinogenic alpha-amino acid obtained by oxidative dimerisation of homocysteine and its derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24612
in_subset: 3 STAR

homodetic cyclic peptide
type: Class
subclass of: cyclic peptide
definition: A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages.
imported from: chebi.owl
has_exact_synonym: homodetic cyclic peptide
has_obo_namespace: chebi_ontology
has_related_synonym: homodetic cyclic peptides
has_related_synonym: peptide cyclique homodetique
has_related_synonym: peptido ciclico homodetico
id: CHEBI:24613
in_subset: 3 STAR

imidazolidine-2,4-dione
type: Class
subclass of: CHEBI_55370
definition: An imidazolidinone with oxo groups at position 2 and 4.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24628
in_subset: 3 STAR

hydrocarbon
type: Class
subclass of: CHEBI_33245
definition: A compound consisting of carbon and hydrogen only.
imported from: chebi.owl
has_exact_synonym: hydrocarbon
has_exact_synonym: hydrocarbons
has_obo_namespace: chebi_ontology
has_related_synonym: Kohlenwasserstoff
has_related_synonym: Kohlenwasserstoffe
has_related_synonym: hidrocarburo
has_related_synonym: hidrocarburos
has_related_synonym: hydrocarbure
id: CHEBI:24632
in_subset: 3 STAR

uranyl hydrogenphosphate
type: Class
subclass of: inorganic phosphate
subclass of: CHEBI_37587
imported from: chebi.owl
formula: HO6PU
inchi: InChI=1S/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2
inchikey: QKRQKXFTLBQFGH-UHFFFAOYSA-L
mass: 366.00700
monoisotopicmass: 366.002
smiles: OP1(=O)O[U](=O)(=O)O1
database_cross_reference: CAS:18433-48-2
database_cross_reference: Gmelin:154370
database_cross_reference: Gmelin:195994
database_cross_reference: UM-BBD_compID:c0730
has_exact_synonym: dioxido[phosphato(2-)-kappa(2)O,O']uranium
has_exact_synonym: dioxidouranium(2+) hydrogenphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: UO2HPO4
has_related_synonym: dioxouranium(2+) hydrogenphosphate
has_related_synonym: hydrogen uranyl phosphate
id: CHEBI:24640
in_subset: 3 STAR

hydroquinones
type: Class
subclass of: CHEBI_33570
definition: Benzenediols that have the hydroxy substituents in the 1- and 4-positions.
imported from: chebi.owl
formula: C6H2O2R4
mass: 106.079
monoisotopicmass: 106.005
smiles: OC1=C(*)C(*)=C(O)C(*)=C1*
has_alternative_id: CHEBI:134188
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-benzoquinols
has_related_synonym: a 1,4-benzoquinol
has_related_synonym: a quinol
has_related_synonym: benzene-1,4-diols
id: CHEBI:24646
in_subset: 3 STAR

hydroxides
type: Class
subclass of: oxygen molecular entity
subclass of: CHEBI_33608
subclass of: CHEBI_36357
subclass of: CHEBI_37577
definition: Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-)).
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24651
in_subset: 3 STAR

hydroxy fatty acid
type: Class
subclass of: CHEBI_35366
subclass of: CHEBI_35868
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_59835
definition: Any fatty acid carrying one or more hydroxy substituents.
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMFA0105
database_cross_reference: PMID:18296335
database_cross_reference: PMID:6419288
database_cross_reference: PMID:8274032
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxy fatty acids
id: CHEBI:24654
in_subset: 3 STAR

hydroxy-amino acid
type: Class
subclass of: CHEBI_83925
definition: A non-proteinogenic alpha-amino acid bearing one or more hydroxy groups at unspecified positions.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24662
in_subset: 3 STAR

hydroxy carboxylic acid
type: Class
subclass of: CHEBI_33575
subclass of: CHEBI_33822
definition: Any carboxylic acid with at least one hydroxy group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxy carboxylic acids
has_related_synonym: hydroxycarboxylic acid
has_related_synonym: hydroxycarboxylic acids
id: CHEBI:24669
in_subset: 3 STAR

hydroxybenzaldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_33853
imported from: chebi.owl
formula: C7H6O2
database_cross_reference: CAS:28777-87-9
has_exact_synonym: hydroxybenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: formylphenol
id: CHEBI:24673
in_subset: 3 STAR

hydroxybenzoate
type: Class
subclass of: benzoates
subclass of: CHEBI_36059
subclass of: Restriction
  on property: is conjugate base of
  some values from: hydroxybenzoic acid
definition: Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxybenzoates
id: CHEBI:24675
in_subset: 3 STAR

hydroxybenzoic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hydroxybenzoate
definition: Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring.
imported from: chebi.owl
formula: C7H6O3
has_alternative_id: CHEBI:50778
has_exact_synonym: hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxybenzoic acids
id: CHEBI:24676
in_subset: 3 STAR

hydroxybenzyl alcohol
type: Class
subclass of: CHEBI_33853
subclass of: CHEBI_33854
definition: Any member of the class of benzyl alcohols that is a benzyl alcohol substituted by at least one hydroxy group on the benzene ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxybenzyl alcohols
id: CHEBI:24679
in_subset: 3 STAR

hydroxybiphenyls
type: Class
subclass of: biphenyls
subclass of: CHEBI_33853
definition: Any member of the class of biphenyls consisting of one or more hydroxy groups attached to the benzenoid ring system.
imported from: chebi.owl
has_exact_synonym: hydroxybiphenyls
has_obo_namespace: chebi_ontology
id: CHEBI:24681
in_subset: 3 STAR

hydroxybutyric acid
type: Class
subclass of: hydroxy fatty acid
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
definition: Any compound comprising a butyric acid core carrying at least one hydroxy substituent.
imported from: chebi.owl
formula: C4H8O3
has_exact_synonym: hydroxybutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxybutanoic acids
has_related_synonym: hydroxybutyric acids
id: CHEBI:24684
in_subset: 3 STAR

monohydroxycinnamic acid
type: Class
subclass of: cinnamic acids
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monohydroxycinnamic acids
id: CHEBI:24688
in_subset: 3 STAR

hydroxycinnamic acid
type: Class
subclass of: cinnamic acids
definition: Any member of the class of cinnamic acids carrying one or more hydroxy substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxycinnamic acids
id: CHEBI:24689
in_subset: 3 STAR

hydroxyflavone
type: Class
subclass of: flavones
subclass of: CHEBI_33822
definition: Any flavone in which one or more ring hydrogens are replaced by hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxyflavones
id: CHEBI:24698
in_subset: 3 STAR

hydroxylamines
type: Class
subclass of: CHEBI_51143
definition: Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24709
in_subset: 3 STAR

hydroxynaphthalene
type: Class
subclass of: naphthalenes
subclass of: CHEBI_33853
definition: Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24727
in_subset: 3 STAR

hydroxyphenylalanine
type: Class
subclass of: hydroxy-amino acid
subclass of: phenylalanine derivative
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxyphenylalanines
id: CHEBI:24734
in_subset: 1 STAR

hydroxyproline
type: Class
subclass of: hydroxy-amino acid
subclass of: proline derivative
subclass of: CHEBI_46701
subclass of: CHEBI_46773
definition: A proline derivative that is proline substituted by at least one hydroxy group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24741
in_subset: 3 STAR

hydroxypyridine
type: Class
subclass of: pyridines
subclass of: CHEBI_74818
definition: Any member of the class of pyridines with at least one hydroxy substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxypyridines
id: CHEBI:24745
in_subset: 3 STAR

5'-hydroxystreptomycin
type: Class
subclass of: streptomycins
subclass of: Restriction
  on property: has functional parent
  some values from: streptomycin
definition: A streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring)
imported from: chebi.owl
formula: C21H39N7O13
inchi: InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(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
inchikey: OFNXOACBUMGOPC-HZYVHMACSA-N
mass: 597.57350
monoisotopicmass: 597.261
database_cross_reference: CAS:6835-00-3
database_cross_reference: KEGG:C17571
database_cross_reference: Reaxys:75222
has_exact_synonym: 1,1'-[(1R,2R,3S,4R,5R,6S)-4-({2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
has_obo_namespace: chebi_ontology
has_related_synonym: Hydroxystreptomycin
has_related_synonym: Reticulin
has_related_synonym: Streptomycin C
id: CHEBI:24750
in_subset: 3 STAR

hydroxytoluene
type: Class
subclass of: benzenes
subclass of: CHEBI_33853
definition: Any member of the class of toluenes carrying one or more hydroxy substituents.
imported from: chebi.owl
has_exact_synonym: hydroxytoluene
has_obo_namespace: chebi_ontology
has_related_synonym: hydroxytoluenes
id: CHEBI:24751
in_subset: 3 STAR

hygromycin
type: Class
subclass of: amino cyclitol glycoside
subclass of: aminoglycoside antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hygromycins
id: CHEBI:24753
in_subset: 3 STAR

hypophosphite
type: Class
subclass of: CHEBI_33461
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: hypophosphites
id: CHEBI:24759
in_subset: 1 STAR

idaric acid
type: Class
subclass of: hexaric acid
imported from: chebi.owl
formula: C6H10O8
has_obo_namespace: chebi_ontology
id: CHEBI:24765
in_subset: 3 STAR

iditol
type: Class
subclass of: hexitol
imported from: chebi.owl
formula: C6H14O6
database_cross_reference: Beilstein:1721910
has_exact_synonym: iditol
has_obo_namespace: chebi_ontology
has_related_synonym: Idit
has_related_synonym: rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
id: CHEBI:24766
in_subset: 3 STAR

imidazoles
type: Class
subclass of: diazole
definition: A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24780
in_subset: 3 STAR

imine
type: Class
subclass of: CHEBI_35352
subclass of: CHEBI_50860
definition: Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom.
imported from: chebi.owl
formula: CNR3
mass: 26.01740
monoisotopicmass: 26.003
smiles: [*]\C([*])=N\[*]
has_exact_synonym: imine
has_obo_namespace: chebi_ontology
has_related_synonym: imines
id: CHEBI:24783
in_subset: 3 STAR

indanones
type: Class
subclass of: CHEBI 3992
subclass of: CHEBI_46940
imported from: chebi.owl
has_exact_synonym: indanones
has_obo_namespace: chebi_ontology
id: CHEBI:24789
in_subset: 1 STAR

indole-3-acetic acids
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
definition: An indol-3-yl carboxylic acid in which the carboxylic acid specified is acetic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24803
in_subset: 3 STAR

indole-3-carboxylic acid
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: An indole-3-carboxylic acid carrying a carboxy group at position 3.
imported from: chebi.owl
formula: C9H7NO2
inchi: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
inchikey: KMAKOBLIOCQGJP-UHFFFAOYSA-N
mass: 161.15740
monoisotopicmass: 161.048
smiles: OC(=O)c1c[nH]c2ccccc12
has_alternative_id: CHEBI:49657
database_cross_reference: Beilstein:129435
database_cross_reference: CAS:771-50-6
database_cross_reference: Gmelin:1875411
database_cross_reference: HMDB:HMDB0003320
database_cross_reference: PDBeChem:ICO
database_cross_reference: PMID:1262308
database_cross_reference: PMID:13905029
database_cross_reference: PMID:16664264
database_cross_reference: PMID:23116603
database_cross_reference: PMID:4844607
database_cross_reference: Reaxys:129435
has_exact_synonym: 1H-indole-3-carboxylic acid
has_exact_synonym: indole-3-carboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:24809
in_subset: 3 STAR

indol-3-yl carboxylic acid
type: Class
subclass of: CHEBI_46867
definition: Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: indol-3-yl carboxylic acids
id: CHEBI:24810
in_subset: 3 STAR

3-(indol-3-yl)lactic acid
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: CHEBI_35868
subclass of: Restriction
  on property: has functional parent
  some values from: rac-lactic acid
definition: A hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan.
imported from: chebi.owl
formula: C11H11NO3
inchi: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
inchikey: XGILAAMKEQUXLS-UHFFFAOYSA-N
mass: 205.20998
monoisotopicmass: 205.074
smiles: OC(Cc1c[nH]c2ccccc12)C(O)=O
database_cross_reference: Beilstein:86202
database_cross_reference: CAS:1821-52-9
database_cross_reference: HMDB:HMDB0000671
database_cross_reference: KEGG:C02043
database_cross_reference: MetaCyc:INDOLE_LACTATE
database_cross_reference: PMID:16347781
database_cross_reference: PMID:20540569
database_cross_reference: PMID:21749142
database_cross_reference: PMID:22372405
database_cross_reference: PMID:23111785
database_cross_reference: PMID:2361979
database_cross_reference: PMID:23924721
database_cross_reference: PMID:533277
database_cross_reference: Reaxys:86202
has_exact_synonym: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
has_exact_synonym: 3-(Indol-3-yl)lactic acid
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-Hydroxy-1H-indole-3-propanoic acid
has_related_synonym: indole-3-lactic acid
id: CHEBI:24813
in_subset: 3 STAR

indolyl carbohydrate
type: Class
subclass of: indoles
subclass of: CHEBI_63299
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: indolyl carbohydrates
id: CHEBI:24821
in_subset: 3 STAR

indoles
type: Class
subclass of: benzopyrrole
definition: Any compound containing an indole skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24828
in_subset: 3 STAR

oxoacid
type: Class
subclass of: hydroxides
definition: 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).
imported from: chebi.owl
has_exact_synonym: oxoacid
has_exact_synonym: oxoacids
has_obo_namespace: chebi_ontology
has_related_synonym: oxacids
has_related_synonym: oxiacids
has_related_synonym: oxo acid
has_related_synonym: oxy-acids
has_related_synonym: oxyacids
id: CHEBI:24833
in_subset: 3 STAR

inorganic anion
type: Class
subclass of: anion
subclass of: CHEBI_36914
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: inorganic anions
id: CHEBI:24834
in_subset: 3 STAR

inorganic molecular entity
type: Class
subclass of: molecular entity
definition: A molecular entity that contains no carbon.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: anorganische Verbindungen
has_related_synonym: inorganic compounds
has_related_synonym: inorganic entity
has_related_synonym: inorganic molecular entities
has_related_synonym: inorganics
id: CHEBI:24835
in_subset: 3 STAR

inorganic oxide
type: Class
subclass of: inorganic molecular entity
subclass of: oxide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: inorganic oxides
id: CHEBI:24836
in_subset: 3 STAR

inorganic peroxide
type: Class
subclass of: inorganic oxide
subclass of: peroxides
definition: Compounds of structure ROOR' in which R and R' are inorganic groups.
imported from: chebi.owl
has_exact_synonym: inorganic peroxide
has_obo_namespace: chebi_ontology
has_related_synonym: inorganic peroxides
id: CHEBI:24837
in_subset: 3 STAR

inorganic phosphate
type: Class
subclass of: inorganic molecular entity
subclass of: phosphate
subclass of: phosphoric acid derivative
definition: Any phosphate that contains no carbon atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: inorganic phosphates
id: CHEBI:24838
in_subset: 3 STAR

inorganic salt
type: Class
subclass of: inorganic molecular entity
subclass of: salt
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: anorganisches Salz
has_related_synonym: inorganic salts
id: CHEBI:24839
in_subset: 3 STAR

inorganic sulfate salt
type: Class
subclass of: inorganic molecular entity
subclass of: CHEBI_35175
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: inorganic sulfate salts
has_related_synonym: inorganic sulfates
id: CHEBI:24840
in_subset: 3 STAR

inositol
type: Class
subclass of: cyclitol
subclass of: CHEBI_37206
definition: Any cyclohexane-1,2,3,4,5,6-hexol.
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
inchikey: CDAISMWEOUEBRE-UHFFFAOYSA-N
mass: 180.15588
monoisotopicmass: 180.063
smiles: OC1C(O)C(O)C(O)C(O)C1O
has_exact_synonym: inositol
has_exact_synonym: inositols
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3,4,5,6-cyclohexanehexol
has_related_synonym: inositols
id: CHEBI:24848
in_subset: 3 STAR

adenylyl selenate
type: Class
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: adenosine
definition: The 5'-selenonooxyphosphate ester of adenosine.
imported from: chebi.owl
formula: C10H14N5O10PSe
inchikey: XCADVMZZFPIERR-KQYNXXCUSA-N
mass: 474.18000
monoisotopicmass: 474.964
database_cross_reference: HMDB:HMDB0004112
database_cross_reference: PMID:2545107
has_exact_synonym: 5'-adenylyl selenate
has_obo_namespace: chebi_ontology
has_related_synonym: Adenosine-5'-phosphoselenate
has_related_synonym: Adenylylselenate
id: CHEBI:2485
in_subset: 3 STAR

iodide salt
type: Class
subclass of: iodine molecular entity
subclass of: CHEBI_33958
subclass of: Restriction
  on property: has_part
  some values from: iodide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: iodide salts
has_related_synonym: iodides
id: CHEBI:24858
in_subset: 3 STAR

iodine molecular entity
type: Class
subclass of: halogen molecular entity
imported from: chebi.owl
has_exact_synonym: iodine molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: iodine compounds
has_related_synonym: iodine molecular entities
id: CHEBI:24860
in_subset: 3 STAR

salt
type: Class
subclass of: CHEBI_37577
subclass of: Restriction
  on property: has_part
  some values from: anion
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_36916
definition: A salt is an assembly of cations and anions.
imported from: chebi.owl
has_exact_synonym: salt
has_obo_namespace: chebi_ontology
has_related_synonym: Salz
has_related_synonym: Salze
has_related_synonym: ionic compound
has_related_synonym: ionic compounds
has_related_synonym: sal
has_related_synonym: sales
has_related_synonym: salts
has_related_synonym: sel
has_related_synonym: sels
id: CHEBI:24866
in_subset: 3 STAR

monoatomic ion
type: Class
subclass of: molecular entity
subclass of: ion
subclass of: CHEBI_33238
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic ions
id: CHEBI:24867
in_subset: 3 STAR

organic salt
type: Class
subclass of: salt
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic salts
has_related_synonym: organisches Salz
id: CHEBI:24868
in_subset: 3 STAR

ion
type: Class
subclass of: molecular entity
definition: A molecular entity having a net electric charge.
imported from: chebi.owl
has_exact_synonym: Ion
has_exact_synonym: ion
has_obo_namespace: chebi_ontology
has_related_synonym: Ionen
has_related_synonym: iones
has_related_synonym: ions
id: CHEBI:24870
in_subset: 3 STAR

iron molecular entity
type: Class
subclass of: CHEBI_33744
subclass of: Restriction
  on property: has_part
  some values from: iron atom
imported from: chebi.owl
has_exact_synonym: iron molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: iron compounds
has_related_synonym: iron molecular entities
id: CHEBI:24873
in_subset: 3 STAR

iron cation
type: Class
subclass of: CHEBI_33515
subclass of: CHEBI_82663
imported from: chebi.owl
formula: Fe
has_exact_synonym: iron cation
has_obo_namespace: chebi_ontology
has_related_synonym: Fe cation
has_related_synonym: iron cations
id: CHEBI:24875
in_subset: 3 STAR

isoindoles
type: Class
subclass of: benzopyrrole
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24897
in_subset: 3 STAR

isoleucine
type: Class
subclass of: CHEBI_38264
definition: A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration.
imported from: chebi.owl
database_cross_reference: Beilstein:1721790
database_cross_reference: CAS:443-79-8
database_cross_reference: PMID:17190852
database_cross_reference: Reaxys:1721790
has_exact_synonym: isoleucine
has_obo_namespace: chebi_ontology
has_related_synonym: Hile
has_related_synonym: rel-(2R,3R)-2-amino-3-methylpentanoic acid
id: CHEBI:24898
in_subset: 3 STAR

isoleucine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: isoleucine
definition: An amino acid derivative resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of isoleucine by a heteroatom. The definition normally excludes peptides containing isoleucine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: isoleucine derivatives
id: CHEBI:24899
in_subset: 3 STAR

isoprenoid
type: Class
subclass of: lipid
subclass of: CHEBI_50860
definition: 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.
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMPR01
database_cross_reference: PMID:12769708
database_cross_reference: PMID:19219049
has_exact_synonym: isoprenoid
has_exact_synonym: isoprenoids
has_obo_namespace: chebi_ontology
has_related_synonym: isoprenoids
id: CHEBI:24913
in_subset: 3 STAR

kanamycins
type: Class
subclass of: amino cyclitol glycoside
subclass of: aminoglycoside antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:24951
in_subset: 3 STAR

keto-disaccharide
type: Class
subclass of: CHEBI_36233
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: keto-disaccharides
id: CHEBI:24957
in_subset: 1 STAR

ketoaldonate
type: Class
subclass of: CHEBI_33721
imported from: chebi.owl
has_exact_synonym: ketoaldonate
has_obo_namespace: chebi_ontology
has_related_synonym: ketoaldonates
id: CHEBI:24961
in_subset: 3 STAR

ketoaldonic acid phosphate
type: Class
subclass of: carbohydrate phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ketoaldonic acid phosphates
id: CHEBI:24962
in_subset: 3 STAR

ketoaldonic acid
type: Class
subclass of: CHEBI_33720
subclass of: CHEBI_35381
definition: Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group.
imported from: chebi.owl
has_exact_synonym: ketoaldonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: ketoaldonic acids
id: CHEBI:24963
in_subset: 3 STAR

deoxyketohexose
type: Class
subclass of: deoxy sugar
subclass of: ketohexose
definition: Any ketohexose having at least one hydroxy group replaced by hydrogen.
imported from: chebi.owl
has_exact_synonym: deoxyketohexose
has_obo_namespace: chebi_ontology
has_related_synonym: deoxyketohexoses
has_related_synonym: ketodeoxyhexose
has_related_synonym: ketodeoxyhexoses
id: CHEBI:24965
in_subset: 3 STAR

keto-D-gluconate
type: Class
subclass of: CHEBI_60978
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_66938
definition: A ketogluconate of D-configuration
imported from: chebi.owl
has_alternative_id: CHEBI:60796
has_obo_namespace: chebi_ontology
has_related_synonym: dehydro-D-gluconate
has_related_synonym: dehydro-D-gluconates
id: CHEBI:24966
in_subset: 3 STAR

ketogluconic acid
type: Class
subclass of: gluconic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_60978
definition: A gluconic acid that contains a ketonic carbonyl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ketogluconic acids
id: CHEBI:24967
in_subset: 3 STAR

ketohexose monophosphate
type: Class
subclass of: ketohexose phosphate
imported from: chebi.owl
has_exact_synonym: ketohexose monophosphate
has_obo_namespace: chebi_ontology
has_related_synonym: ketohexose monophosphates
id: CHEBI:24971
in_subset: 3 STAR

ketohexose phosphate
type: Class
subclass of: CHEBI_33447
subclass of: CHEBI_47878
imported from: chebi.owl
has_exact_synonym: ketohexose phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: ketohexose phosphates
id: CHEBI:24972
in_subset: 3 STAR

ketohexose
type: Class
subclass of: hexose
subclass of: ketose
definition: Any hexose containing a single ketone group.
imported from: chebi.owl
has_exact_synonym: ketohexose
has_obo_namespace: chebi_ontology
has_related_synonym: ketohexoses
id: CHEBI:24973
in_subset: 3 STAR

ketose
type: Class
subclass of: CHEBI_35381
imported from: chebi.owl
has_alternative_id: CHEBI:6131
has_exact_synonym: ketose
has_obo_namespace: chebi_ontology
has_related_synonym: ketoses
id: CHEBI:24978
in_subset: 3 STAR

ketoxime
type: Class
subclass of: oxime
definition: Oximes of ketones R2C=NOH (where R =/= H).
imported from: chebi.owl
formula: CHNOR2
mass: 43.02470
monoisotopicmass: 43.006
smiles: O\N=C(\[*])[*]
has_exact_synonym: ketoxime
has_exact_synonym: ketoximes
has_obo_namespace: chebi_ontology
has_related_synonym: ketoximes
id: CHEBI:24983
in_subset: 3 STAR

lactam
type: Class
subclass of: CHEBI_32988
subclass of: CHEBI_37622
subclass of: CHEBI_38101
definition: 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.
imported from: chebi.owl
has_exact_synonym: lactam
has_exact_synonym: lactams
has_obo_namespace: chebi_ontology
has_related_synonym: Laktam
has_related_synonym: Laktame
has_related_synonym: lactams
id: CHEBI:24995
in_subset: 3 STAR

lactate
type: Class
subclass of: CHEBI_36059
subclass of: Restriction
  on property: has functional parent
  some values from: propionate
subclass of: Restriction
  on property: is conjugate base of
  some values from: rac-lactic acid
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_78320
definition: A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C3H5O3
inchi: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
inchikey: JVTAAEKCZFNVCJ-UHFFFAOYSA-M
mass: 89.07000
monoisotopicmass: 89.024
smiles: CC(O)C([O-])=O
database_cross_reference: Beilstein:3587719
database_cross_reference: CAS:113-21-3
database_cross_reference: Gmelin:240074
database_cross_reference: KEGG:C01432
database_cross_reference: MetaCyc:Lactate
has_exact_synonym: 2-hydroxypropanoate
has_exact_synonym: lactate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxypropanoic acid, ion(1-)
has_related_synonym: 2-hydroxypropionate
has_related_synonym: MeCH(OH)CO2 anion
has_related_synonym: b-lactate
has_related_synonym: beta-lactate
id: CHEBI:24996
in_subset: 3 STAR

lactate salt
type: Class
subclass of: organic salt
subclass of: Restriction
  on property: has_part
  some values from: lactate
definition: Any organic salt that has lactate as the cation.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxypropanoate salt
has_related_synonym: 2-hydroxypropanoate salts
has_related_synonym: 2-hydroxypropionate salt
has_related_synonym: 2-hydroxypropionate salts
has_related_synonym: lactate salts
has_related_synonym: lactates
id: CHEBI:24997
in_subset: 3 STAR

lactone
type: Class
subclass of: CHEBI_33308
subclass of: CHEBI_35701
subclass of: CHEBI_38104
definition: 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.
imported from: chebi.owl
has_exact_synonym: lactone
has_exact_synonym: lactones
has_obo_namespace: chebi_ontology
has_related_synonym: Lacton
has_related_synonym: Lakton
has_related_synonym: Laktone
has_related_synonym: lactona
has_related_synonym: lactonas
id: CHEBI:25000
in_subset: 3 STAR

lanthionine
type: Class
subclass of: organic sulfide
subclass of: alanine derivative
subclass of: CHEBI_83925
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: An alanine derivative in which two alanine residues are linked on their beta-carbons by a thioether linkage.
imported from: chebi.owl
formula: C6H12N2O4S
inchi: InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
inchikey: DWPCPZJAHOETAG-UHFFFAOYSA-N
mass: 208.23500
monoisotopicmass: 208.052
smiles: NC(CSCC(N)C(O)=O)C(O)=O
database_cross_reference: PMID:15716431
database_cross_reference: Wikipedia:Lanthionine
has_obo_namespace: chebi_ontology
id: CHEBI:25013
in_subset: 3 STAR

leucine
type: Class
subclass of: branched-chain amino acid
subclass of: CHEBI_33704
definition: A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
inchikey: ROHFNLRQFUQHCH-UHFFFAOYSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC(C)CC(N)C(O)=O
database_cross_reference: Beilstein:636005
database_cross_reference: CAS:328-39-2
database_cross_reference: Gmelin:50203
database_cross_reference: KEGG:C16439
database_cross_reference: LIPID_MAPS_instance:LMFA01100048
database_cross_reference: PMID:17439666
database_cross_reference: Reaxys:636005
database_cross_reference: Wikipedia:Leucine
has_exact_synonym: leucine
has_obo_namespace: chebi_ontology
has_related_synonym: (+-)-Leucine
has_related_synonym: (RS)-Leucine
has_related_synonym: 2-amino-4-methylpentanoic acid
has_related_synonym: DL-Leucine
has_related_synonym: Hleu
has_related_synonym: L
has_related_synonym: Leu
has_related_synonym: Leucin
has_related_synonym: Leuzin
id: CHEBI:25017
in_subset: 3 STAR

L-leucine derivative
type: Class
subclass of: CHEBI_47003
subclass of: CHEBI_83811
subclass of: Restriction
  on property: has functional parent
  some values from: L-leucine
definition: A proteinogenic amino acid derivative resulting from reaction of L-leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-leucine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25018
in_subset: 3 STAR

leucomycin
type: Class
subclass of: macrolide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: leucomycins
id: CHEBI:25022
in_subset: 1 STAR

leukotriene
type: Class
subclass of: icosanoid
definition: Any icosanoid from that family of C20 polyunsaturated fatty acids and their derivatives generated by leukocytes from arachidonic acid, each member having four double bonds of which three are conjugated.
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMFA0302
database_cross_reference: PMID:10922142
database_cross_reference: PMID:15794321
database_cross_reference: PMID:3001504
database_cross_reference: PMID:6129158
database_cross_reference: PMID:6293196
database_cross_reference: PMID:6311078
database_cross_reference: PMID:8842590
database_cross_reference: PMID:9526099
database_cross_reference: PMID:9561094
has_exact_synonym: Leukotriene
has_exact_synonym: leukotriene
has_exact_synonym: leukotrienes
has_obo_namespace: chebi_ontology
has_related_synonym: Leukotrien
has_related_synonym: leucotriene
has_related_synonym: leucotrienes
has_related_synonym: leukotrienes
id: CHEBI:25029
in_subset: 3 STAR

lignan
type: Class
subclass of: phenylpropanoid
definition: Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an "e".
imported from: chebi.owl
has_alternative_id: CHEBI:25035
has_exact_synonym: lignan
has_obo_namespace: chebi_ontology
has_related_synonym: lignans
id: CHEBI:25036
in_subset: 3 STAR

linear tetrapyrrole
type: Class
subclass of: tetrapyrrole
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: linear tetrapyrroles
id: CHEBI:25046
in_subset: 1 STAR

linolenic acid
type: Class
subclass of: octadecatrienoic acid
subclass of: CHEBI_59202
subclass of: CHEBI_59549
definition: A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: C18:3
has_related_synonym: Linolensaeure
has_related_synonym: linolenic acids
id: CHEBI:25048
in_subset: 3 STAR

lipopeptide antibiotic
type: Class
subclass of: peptide antibiotic
subclass of: CHEBI_46895
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: lipopeptide antibiotics
id: CHEBI:25061
in_subset: 1 STAR

agar
type: Class
subclass of: CHEBI_60004
subclass of: Restriction
  on property: has_part
  some values from: agarose
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_87040
subclass of: Restriction
  on property: has role
  some values from: MICRO_0000459
definition: A complex mixture of polysaccharides extracted from species of red algae. Its two main components are agarose and agaropectin. Agarose is the component responsible for the high-strength gelling properties of agar, while agaropectin provides the viscous properties.
imported from: chebi.owl
database_cross_reference: CAS:9002-18-0
database_cross_reference: KEGG:C08815
database_cross_reference: PMID:25603143
database_cross_reference: PMID:25842535
database_cross_reference: PMID:25959629
database_cross_reference: PMID:26043937
database_cross_reference: PMID:26050892
database_cross_reference: PMID:26116384
database_cross_reference: Reaxys:8538728
database_cross_reference: Wikipedia:Agar
has_obo_namespace: chebi_ontology
id: CHEBI:2509
in_subset: 3 STAR

lysine
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_35987
subclass of: Restriction
  on property: has functional parent
  some values from: hexanoic acid
definition: A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6.
imported from: chebi.owl
formula: C6H14N2O2
inchi: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
inchikey: KDXKERNSBIXSRK-UHFFFAOYSA-N
mass: 146.18764
monoisotopicmass: 146.106
smiles: NCCCCC(N)C(O)=O
database_cross_reference: Beilstein:1616991
database_cross_reference: CAS:70-54-2
database_cross_reference: Gmelin:279284
database_cross_reference: KEGG:C16440
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:1616991
database_cross_reference: Wikipedia:Lysine
has_exact_synonym: 2,6-diaminohexanoic acid
has_exact_synonym: lysine
has_obo_namespace: chebi_ontology
has_related_synonym: K
has_related_synonym: LYS
has_related_synonym: Lysin
has_related_synonym: alpha,epsilon-diaminocaproic acid
id: CHEBI:25094
in_subset: 3 STAR

L-lysine derivative
type: Class
subclass of: CHEBI_53079
subclass of: CHEBI_83811
subclass of: Restriction
  on property: has functional parent
  some values from: L-lysine
definition: A proteinogenic amino acid derivative resulting from reaction of L-lysine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-lysine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: L-lysine derivatives
id: CHEBI:25095
in_subset: 3 STAR

lyxose
type: Class
subclass of: CHEBI_33916
definition: An aldopentose that occurs only rarely in nature.
imported from: chebi.owl
formula: C5H10O5
has_alternative_id: CHEBI:33945
database_cross_reference: CAS:65-42-9
database_cross_reference: PMID:23353634
has_exact_synonym: lyxo-pentose
has_exact_synonym: lyxose
has_obo_namespace: chebi_ontology
has_related_synonym: (+-)-Lyxose
has_related_synonym: Lyx
has_related_synonym: dl-Lyxose
id: CHEBI:25097
in_subset: 3 STAR

macrolide antibiotic
type: Class
subclass of: macrolide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Makrolidantibiotika
has_related_synonym: macrolide antibiotics
id: CHEBI:25105
in_subset: 3 STAR

macrolide
type: Class
subclass of: polyketide
subclass of: CHEBI_63944
definition: A macrocyclic lactone with a ring of twelve or more members derived from a polyketide.
imported from: chebi.owl
database_cross_reference: Wikipedia:Macrolide
has_exact_synonym: macrolide
has_exact_synonym: macrolides
has_obo_namespace: chebi_ontology
has_related_synonym: Makrolid
has_related_synonym: macrolides
id: CHEBI:25106
in_subset: 3 STAR

magnesium molecular entity
type: Class
subclass of: CHEBI_33299
imported from: chebi.owl
has_exact_synonym: magnesium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: magnesium compounds
has_related_synonym: magnesium molecular entities
id: CHEBI:25108
in_subset: 3 STAR

agarose
type: Class
subclass of: polysaccharide
subclass of: Restriction
  on property: has role
  some values from: MICRO_0000459
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_37165
definition: A linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages.
imported from: chebi.owl
formula: C12H20O10(C12H18O9)n
mass: 630.54710
database_cross_reference: CAS:9012-36-6
database_cross_reference: KEGG:C01399
database_cross_reference: PMID:25130135
database_cross_reference: PMID:25449918
database_cross_reference: PMID:25450795
database_cross_reference: PMID:25458280
database_cross_reference: PMID:25557616
database_cross_reference: PMID:25598209
database_cross_reference: Wikipedia:Agarose
has_exact_synonym: (1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan
has_exact_synonym: Agarose
has_obo_namespace: chebi_ontology
has_related_synonym: Sepharose
has_related_synonym: [4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n
id: CHEBI:2511
in_subset: 3 STAR

magnesium porphyrin
type: Class
subclass of: metalloporphyrin
subclass of: CHEBI_38251
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: magnesium porphyrins
id: CHEBI:25111
in_subset: 3 STAR

malate
type: Class
subclass of: CHEBI_35693
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI 6650
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of malic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: malate anion
has_related_synonym: malates
has_related_synonym: malic acid anion
id: CHEBI:25115
in_subset: 3 STAR

maltodextrin
type: Class
subclass of: dextrins
definition: A dextrin in which the D-glucose units are linked by alpha-(1->4) glycosidic bonds.
imported from: chebi.owl
database_cross_reference: Wikipedia:Maltodextrin
has_obo_namespace: chebi_ontology
id: CHEBI:25140
in_subset: 3 STAR

manganese molecular entity
type: Class
subclass of: CHEBI_33743
imported from: chebi.owl
has_exact_synonym: manganese molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: manganese compounds
has_related_synonym: manganese molecular entities
id: CHEBI:25154
in_subset: 3 STAR

manganese cation
type: Class
subclass of: CHEBI_33515
subclass of: CHEBI_35115
imported from: chebi.owl
formula: Mn
has_exact_synonym: manganese cation
has_obo_namespace: chebi_ontology
has_related_synonym: manganese cations
id: CHEBI:25155
in_subset: 3 STAR

manganese(4+)
type: Class
subclass of: manganese cation
subclass of: monoatomic tetracation
definition: A manganese cation that is monoatomic and has a formal charge of +4.
imported from: chebi.owl
formula: Mn
inchi: InChI=1S/Mn/q+4
inchikey: YZTQKMVBEGUONQ-UHFFFAOYSA-N
mass: 54.93805
monoisotopicmass: 54.938
smiles: [Mn+4]
database_cross_reference: Gmelin:105683
has_exact_synonym: manganese(4+)
has_exact_synonym: manganese(4+) ion
has_exact_synonym: manganese(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Mn(4+)
has_related_synonym: Mn(IV)
id: CHEBI:25158
in_subset: 3 STAR

mannaric acid
type: Class
subclass of: hexaric acid
definition: A hexaric acid obtained by the oxidation of mannose.
imported from: chebi.owl
database_cross_reference: PMID:4309696
database_cross_reference: PMID:5839250
has_obo_namespace: chebi_ontology
id: CHEBI:25161
in_subset: 3 STAR

mannosamine phosphate
type: Class
subclass of: hexosamine phosphate
imported from: chebi.owl
has_exact_synonym: mannosamine phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: mannosamine phosphates
id: CHEBI:25165
in_subset: 3 STAR

mannosamine
type: Class
subclass of: hexosamine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: mannosamines
id: CHEBI:25166
in_subset: 3 STAR

mannoside
type: Class
subclass of: CHEBI_35313
imported from: chebi.owl
has_exact_synonym: mannoside
has_obo_namespace: chebi_ontology
has_related_synonym: mannosides
id: CHEBI:25169
in_subset: 3 STAR

menaquinones
type: Class
subclass of: prenylnaphthoquinone
definition: Any prenylnaphthoquinone having a prenyl or polyprenyl group at position 3 and a methyl group at position 2 on the naphthoquinone ring.
imported from: chebi.owl
formula: C11H4O2R4(C5H8)n
has_obo_namespace: chebi_ontology
id: CHEBI:25185
in_subset: 3 STAR

1,4-dimercaptobutane-2,3-diol
type: Class
subclass of: glycol
subclass of: butanediols
definition: A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group.
imported from: chebi.owl
formula: C4H10O2S2
inchi: InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
inchikey: VHJLVAABSRFDPM-UHFFFAOYSA-N
mass: 154.25300
monoisotopicmass: 154.012
smiles: OC(CS)C(O)CS
database_cross_reference: Beilstein:8141671
database_cross_reference: CAS:7634-42-6
has_exact_synonym: 1,4-dimercaptobutane-2,3-diol
has_exact_synonym: 1,4-disulfanylbutane-2,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-dimercapto-2,3-butanediol
id: CHEBI:25189
in_subset: 3 STAR

mercury molecular entity
type: Class
subclass of: CHEBI_33673
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: mercury compounds
has_related_synonym: mercury molecular entities
id: CHEBI:25196
in_subset: 3 STAR

mercury cation
type: Class
subclass of: mercury molecular entity
subclass of: CHEBI_33515
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: mercury cations
id: CHEBI:25197
in_subset: 3 STAR

dimercury(2+)
type: Class
subclass of: mercury cation
imported from: chebi.owl
formula: Hg2
inchi: InChI=1S/2Hg/q2*+1
inchikey: BGARROUSYWXSED-UHFFFAOYSA-N
mass: 401.18000
monoisotopicmass: 403.941
smiles: [Hg+][Hg+]
database_cross_reference: Gmelin:49273
has_exact_synonym: dimercury(2+)
has_exact_synonym: dimercury(2+) ion
has_exact_synonym: dimercury(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Hg2(2+)
has_related_synonym: mercurous ion
id: CHEBI:25198
in_subset: 3 STAR

metabolite
type: Class
subclass of: biological role
subclass of: CHEBI_52206
definition: Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
imported from: chebi.owl
has_alternative_id: CHEBI:26619
has_alternative_id: CHEBI:35220
has_exact_synonym: metabolite
has_obo_namespace: chebi_ontology
has_related_synonym: metabolites
has_related_synonym: primary metabolites
has_related_synonym: secondary metabolites
id: CHEBI:25212
in_subset: 3 STAR

metal cation
type: Class
subclass of: monoatomic cation
subclass of: CHEBI_36915
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: a metal cation
has_related_synonym: metal cations
id: CHEBI:25213
in_subset: 3 STAR

metalloporphyrin
type: Class
subclass of: porphyrins
subclass of: CHEBI_33240
subclass of: CHEBI_33909
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: metalloporphyrins
has_related_synonym: metaloporphyrins
id: CHEBI:25216
in_subset: 3 STAR

methionine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: methionine
definition: An amino acid derivative resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of methionine by a heteroatom. The definition normally excludes peptides containing methionine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methionine derivatives
id: CHEBI:25230
in_subset: 3 STAR

monomethoxybenzene
type: Class
subclass of: CHEBI_51683
definition: Compounds containing a benzene skeleton substituted with one methoxy group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monomethoxybenzenes
id: CHEBI:25235
in_subset: 3 STAR

methoxybenzoate
type: Class
subclass of: benzoates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methoxybenzoates
id: CHEBI:25236
in_subset: 3 STAR

methoxybenzoic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_51683
definition: Any benzoic acid carrying one or more methoxy substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methoxybenzoic acids
id: CHEBI:25238
in_subset: 3 STAR

methyl ester
type: Class
subclass of: CHEBI_33308
subclass of: Restriction
  on property: has functional parent
  some values from: methanol
definition: Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol.
imported from: chebi.owl
formula: C2H3O2R
monoisotopicmass: 59.013
smiles: COC([*])=O
has_obo_namespace: chebi_ontology
has_related_synonym: carboxylic acid methyl ester
has_related_synonym: carboxylic acid methyl esters
id: CHEBI:25248
in_subset: 3 STAR

methyl mannoside
type: Class
subclass of: mannoside
subclass of: methyl glycoside
subclass of: CHEBI_63299
subclass of: CHEBI_63367
imported from: chebi.owl
formula: C7H14O6
has_obo_namespace: chebi_ontology
id: CHEBI:25254
in_subset: 3 STAR

methyl D-galactoside
type: Class
subclass of: D-galactoside
subclass of: CHEBI_60982
imported from: chebi.owl
has_exact_synonym: methyl D-galactoside
has_obo_namespace: chebi_ontology
has_related_synonym: methyl D-galactosides
id: CHEBI:25263
in_subset: 3 STAR

methyl-L-alanine
type: Class
subclass of: N-methyl-L-alpha-amino acid
subclass of: CHEBI_83943
subclass of: Restriction
  on property: has functional parent
  some values from: L-alanine
definition: Any alanine derivative that is L-alanine having one or more methyl groups attached to the amino group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25264
in_subset: 3 STAR

methylamines
type: Class
subclass of: alkylamines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methylated amines
id: CHEBI:25274
in_subset: 3 STAR

methylcytidine
type: Class
subclass of: cytidines
definition: Any member of the class of cytidines that is cytidine substituted by at least one methyl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methylcytidines
id: CHEBI:25294
in_subset: 3 STAR

methyl glucoside
type: Class
subclass of: glucoside
subclass of: methyl glycoside
subclass of: CHEBI_63367
imported from: chebi.owl
formula: C7H14O6
has_obo_namespace: chebi_ontology
id: CHEBI:25299
in_subset: 3 STAR

methyl glycoside
type: Class
subclass of: glycoside
imported from: chebi.owl
has_exact_synonym: methyl glycoside
has_obo_namespace: chebi_ontology
has_related_synonym: methyl glycosides
has_related_synonym: methylglycosides
id: CHEBI:25302
in_subset: 3 STAR

pretetramide
type: Class
subclass of: tetracyclines
subclass of: monocarboxylic acid amide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pretetramides
id: CHEBI:25333
in_subset: 3 STAR

methylpyridines
type: Class
subclass of: pyridines
definition: Any member of the class of pyridines that carries at least one methyl substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25340
in_subset: 3 STAR

methyluridine
type: Class
subclass of: uridines
definition: A uridine bearing one or more methyl substituents.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methyluridines
id: CHEBI:25347
in_subset: 3 STAR

methylxanthine
type: Class
subclass of: purine alkaloid
subclass of: Restriction
  on property: has functional parent
  some values from: xanthine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: methylxanthines
id: CHEBI:25348
in_subset: 3 STAR

elemental molecule
type: Class
subclass of: molecule
subclass of: CHEBI_33259
definition: A molecule all atoms of which have the same atomic number.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: homoatomic molecule
has_related_synonym: homoatomic molecules
id: CHEBI:25362
in_subset: 3 STAR

molecule
type: Class
subclass of: CHEBI_36357
definition: Any polyatomic entity that is an electrically neutral entity consisting of more than one atom.
imported from: chebi.owl
has_exact_synonym: molecule
has_obo_namespace: chebi_ontology
has_related_synonym: Molekuel
has_related_synonym: molecula
has_related_synonym: molecules
has_related_synonym: neutral molecular compounds
id: CHEBI:25367
in_subset: 3 STAR

molybdenum molecular entity
type: Class
subclass of: CHEBI_33741
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: molybdenum compounds
has_related_synonym: molybdenum molecular entities
id: CHEBI:25370
in_subset: 3 STAR

acetylenic fatty acid
type: Class
subclass of: unsaturated fatty acid
subclass of: CHEBI_73474
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_61380
definition: Any unsaturated fatty acid containing at least one triple bond in the carbon chain framework.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: acetylenic FA
has_related_synonym: acetylenic FAs
has_related_synonym: acetylenic fatty acids
has_related_synonym: alkynic FA
has_related_synonym: alkynic FAs
has_related_synonym: alkynic fatty acid
has_related_synonym: alkynic fatty acids
id: CHEBI:25380
in_subset: 3 STAR

monocarboxylic acid
type: Class
subclass of: CHEBI_33575
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35757
definition: An oxoacid containing a single carboxy group.
imported from: chebi.owl
has_exact_synonym: monocarboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: monocarboxylic acids
id: CHEBI:25384
in_subset: 3 STAR

monohydroxybenzoate
type: Class
subclass of: hydroxybenzoate
definition: A hydroxybenzoate carrying a single hydroxy substituent at unspecified position.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monohydroxybenzoates
id: CHEBI:25388
in_subset: 3 STAR

monohydroxybenzoic acid
type: Class
subclass of: hydroxybenzoic acid
definition: Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monohydroxybenzoic acids
id: CHEBI:25389
in_subset: 3 STAR

naphthols
type: Class
subclass of: hydroxynaphthalene
definition: Any hydroxynaphthalene derivative that has a single hydroxy substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25392
in_subset: 3 STAR

cresol
type: Class
subclass of: hydroxytoluene
subclass of: CHEBI_87034
definition: A hydroxytoluene that consists of toluene carrying a single hydroxy substituent at any position. A 'closed class'.
imported from: chebi.owl
formula: C7H8O
database_cross_reference: CAS:1319-77-3
database_cross_reference: Pesticides:cresol
database_cross_reference: Wikipedia:Cresol
has_exact_synonym: cresol
has_exact_synonym: methylphenol
has_obo_namespace: chebi_ontology
has_related_synonym: Hydroxytoluole
has_related_synonym: Kresol
has_related_synonym: Kresole
has_related_synonym: acide cresylique
has_related_synonym: cresols
has_related_synonym: cresylic acid
has_related_synonym: hydroxymethylbenzene
has_related_synonym: hydroxytoluene
has_related_synonym: mixed cresols
id: CHEBI:25399
in_subset: 3 STAR

monounsaturated fatty acid
type: Class
subclass of: unsaturated fatty acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_82680
definition: Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment.
imported from: chebi.owl
database_cross_reference: PMID:10584045
database_cross_reference: PMID:12936956
has_obo_namespace: chebi_ontology
has_related_synonym: MUFA
has_related_synonym: MUFAs
has_related_synonym: monounsaturated fatty acids
id: CHEBI:25413
in_subset: 3 STAR

monoatomic monocation
type: Class
subclass of: monoatomic cation
imported from: chebi.owl
mass: 0.00000
smiles: [*+]
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic monocations
has_related_synonym: monovalent cation
has_related_synonym: monovalent inorganic cations
id: CHEBI:25414
in_subset: 3 STAR

monovinyl protochlorophyllide a
type: Class
subclass of: protochlorophyllides
imported from: chebi.owl
has_exact_synonym: monovinyl protochlorophyllide a
has_obo_namespace: chebi_ontology
id: CHEBI:25415
in_subset: 1 STAR

monovinyl protochlorophyllide b
type: Class
subclass of: protochlorophyllides
imported from: chebi.owl
has_exact_synonym: monovinyl protochlorophyllide b
has_obo_namespace: chebi_ontology
id: CHEBI:25416
in_subset: 1 STAR

monoatomic polycation
type: Class
subclass of: monoatomic cation
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic polycations
has_related_synonym: multivalent inorganic cations
id: CHEBI:25430
in_subset: 3 STAR

muramic acids
type: Class
subclass of: amino sugar
subclass of: CHEBI_63436
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25432
in_subset: 3 STAR

naphthalenes
type: Class
subclass of: CHEBI_33836
subclass of: CHEBI_36785
definition: Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25477
in_subset: 3 STAR

naphthohydroquinone antibiotic
type: Class
subclass of: CHEBI_49319
subclass of: CHEBI_51475
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: naphthohydroquinone antibiotics
id: CHEBI:25480
in_subset: 1 STAR

naphthoquinone
type: Class
subclass of: CHEBI_36141
definition: A polycyclic aromatic ketone metabolite of naphthalene.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: naphthoquinones
id: CHEBI:25481
in_subset: 3 STAR

neo-inositol
type: Class
subclass of: inositol
imported from: chebi.owl
formula: C6H12O6
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-
inchikey: CDAISMWEOUEBRE-DCLYFUHFSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_exact_synonym: neo-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,3/4,5,6-cyclohexanehexol
id: CHEBI:25492
in_subset: 3 STAR

neoxanthin
type: Class
subclass of: CHEBI_35307
subclass of: CHEBI_37602
definition: An epoxycarotenoid that is 6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene which is substituted by hydroxy groups at the 3, 3', and 5 positions.
imported from: chebi.owl
formula: C40H56O4
inchi: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/t22-,33-,34-,38+,39+,40-/m0/s1
inchikey: PGYAYSRVSAJXTE-QLIYCPSBSA-N
mass: 600.87020
monoisotopicmass: 600.418
database_cross_reference: CAS:30743-41-0
database_cross_reference: KEGG:C08606
database_cross_reference: KNApSAcK:C00003780
has_exact_synonym: neoxanthin
has_obo_namespace: chebi_ontology
has_related_synonym: all-trans-Neoxanthin
id: CHEBI:25501
in_subset: 3 STAR

neuraminate
type: Class
subclass of: neuraminates
definition: A member of the class of neuraminates obtained by deprotonation of the carboxy group of keto-neuraminic acid.
imported from: chebi.owl
formula: C9H16NO8
inchi: InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1
inchikey: BQINXKOTJQCISL-GRCPKETISA-M
mass: 266.22520
monoisotopicmass: 266.088
smiles: N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO
has_exact_synonym: 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate
has_obo_namespace: chebi_ontology
id: CHEBI:25505
in_subset: 3 STAR

neuraminates
type: Class
subclass of: CHEBI_63561
subclass of: Restriction
  on property: is conjugate base of
  some values from: neuraminic acids
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25506
in_subset: 3 STAR

neuraminic acids
type: Class
subclass of: amino sugar
subclass of: CHEBI_63394
subclass of: Restriction
  on property: is conjugate acid of
  some values from: neuraminates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25508
in_subset: 3 STAR

nickel cation
type: Class
subclass of: CHEBI_33515
subclass of: CHEBI_36914
imported from: chebi.owl
formula: Ni
has_exact_synonym: nickel cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ni cation
has_related_synonym: nickel cations
id: CHEBI:25516
in_subset: 3 STAR

NADP
type: Class
subclass of: NAD(P)
definition: Abbreviation for nicotinamide-adenine dinucleotide phosphate when its oxidation state is unknown or unspecified.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: nicotinamide-adenine dinucleotide phosphate
id: CHEBI:25523
in_subset: 3 STAR

NAD(P)
type: Class
subclass of: CHEBI_37007
definition: A coenzyme that may be NAD or NADP.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25524
in_subset: 3 STAR

pyridinecarboxamide
type: Class
subclass of: pyridines
subclass of: CHEBI_37622
definition: 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.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyridinecarboxamides
id: CHEBI:25529
in_subset: 3 STAR

nitrites
type: Class
subclass of: CHEBI_51143
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25549
in_subset: 1 STAR

nitroaniline
type: Class
subclass of: anilines
subclass of: CHEBI_35716
definition: A substituted aniline that carries one or more nitro groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: nitroanilines
id: CHEBI:25550
in_subset: 3 STAR

nitrobenzoic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_35716
definition: Any member of the class of benzoic acids with at least one nitro substituent attached to the benzene ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: nitrobenzoic acids
id: CHEBI:25553
in_subset: 3 STAR

organonitrogen heterocyclic antibiotic
type: Class
subclass of: heterocyclic antibiotic
subclass of: CHEBI_38101
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organonitrogen heterocyclic antibiotics
id: CHEBI:25558
in_subset: 3 STAR

nitrophenol
type: Class
subclass of: CHEBI_33853
subclass of: CHEBI_35716
definition: Any member of the class of phenols or substituted phenols carrying at least 1 nitro group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: nitrophenols
id: CHEBI:25562
in_subset: 3 STAR

nocardicin
type: Class
subclass of: ketoxime
subclass of: beta-lactam antibiotic
subclass of: CHEBI_35627
subclass of: CHEBI_38777
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: nocardicins
id: CHEBI:25572
in_subset: 3 STAR

nonmetal atom
type: Class
subclass of: CHEBI_33250
imported from: chebi.owl
has_exact_synonym: nonmetal
has_obo_namespace: chebi_ontology
has_related_synonym: Nichtmetall
has_related_synonym: Nichtmetalle
has_related_synonym: no metal
has_related_synonym: no metales
has_related_synonym: non-metal
has_related_synonym: non-metaux
has_related_synonym: nonmetal
has_related_synonym: nonmetals
id: CHEBI:25585
in_subset: 3 STAR

nucleotide-(amino alcohol)s
type: Class
subclass of: amino alcohol
subclass of: CHEBI_36976
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25604
in_subset: 3 STAR

nucleoside phosphate
type: Class
subclass of: organic phosphate
subclass of: CHEBI_37734
subclass of: CHEBI_61120
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33838
definition: 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.
imported from: chebi.owl
database_cross_reference: KEGG:C01329
has_obo_namespace: chebi_ontology
has_related_synonym: NMP
has_related_synonym: Nucleoside monophosphate
has_related_synonym: nucleoside phosphates
id: CHEBI:25608
in_subset: 3 STAR

nucleotide-sugar
type: Class
subclass of: CHEBI_35241
subclass of: CHEBI_63367
imported from: chebi.owl
has_exact_synonym: nucleotide-sugar
has_obo_namespace: chebi_ontology
has_related_synonym: nucleotide-sugars
id: CHEBI:25609
in_subset: 3 STAR

2-hydroxylaminobenzoic acid
type: Class
subclass of: aminobenzoic acid
subclass of: hydroxylamines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: An aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2.
imported from: chebi.owl
formula: C7H7NO3
inchi: InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)
inchikey: JKRIWPXSEMPTNP-UHFFFAOYSA-N
mass: 153.13540
monoisotopicmass: 153.043
smiles: ONc1ccccc1C(O)=O
database_cross_reference: KEGG:C16235
database_cross_reference: KNApSAcK:C00007557
database_cross_reference: PMID:10623604
database_cross_reference: PMID:5833392
database_cross_reference: Reaxys:2640780
has_exact_synonym: 2-(hydroxyamino)benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: N-(2-carboxyphenyl)hydroxylamine
has_related_synonym: N-hydroxy-anthranilic acid
has_related_synonym: o-Hydroxylaminobenzoate
id: CHEBI:25618
in_subset: 3 STAR

octadecanoate
type: Class
subclass of: CHEBI_57560
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: CHEBI_83955
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: octadecanoic acid
definition: A fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry.
imported from: chebi.owl
formula: C18H35O2
inchi: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1
inchikey: QIQXTHQIDYTFRH-UHFFFAOYSA-M
mass: 283.470
monoisotopicmass: 283.264
smiles: C(CCCCCCCCCC)CCCCCCC(=O)[O-]
has_alternative_id: CHEBI:231588
database_cross_reference: Beilstein:3590530
database_cross_reference: CAS:646-29-7
database_cross_reference: Gmelin:344065
database_cross_reference: KEGG:C01530
database_cross_reference: MetaCyc:STEARIC_ACID
database_cross_reference: PMID:16401590
database_cross_reference: PMID:19184617
database_cross_reference: PMID:3180776
database_cross_reference: PMID:7452460
database_cross_reference: Reaxys:3590530
has_exact_synonym: octadecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]16-COO(-)
has_related_synonym: Stearate
has_related_synonym: octadecanoic acid, ion(1-)
has_related_synonym: stearate
has_related_synonym: stearic acid, ion(1-)
id: CHEBI:25629
in_subset: 3 STAR

octadecatrienoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_59202
subclass of: CHEBI_73155
definition: Any trienoic fatty acid having eighteen carbons.
imported from: chebi.owl
formula: C18H30O2
has_exact_synonym: octadecatrienoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 18:3
has_related_synonym: C18:3
has_related_synonym: Octadecatriensaeure
id: CHEBI:25633
in_subset: 3 STAR

octadecenoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: monounsaturated fatty acid
subclass of: CHEBI_53339
definition: Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain.
imported from: chebi.owl
formula: C18H34O2
database_cross_reference: PMID:18832207
database_cross_reference: PMID:19106329
database_cross_reference: PMID:7276754
has_exact_synonym: octadecenoic acid
has_obo_namespace: chebi_ontology
id: CHEBI:25634
in_subset: 3 STAR

octadienoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_76567
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: octadienoates
id: CHEBI:25637
in_subset: 1 STAR

octanoate
type: Class
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: Restriction
  on property: is conjugate base of
  some values from: octanoic acid
definition: A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis.
imported from: chebi.owl
formula: C8H15O2
inchi: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1
inchikey: WWZKQHOCKIZLMA-UHFFFAOYSA-M
mass: 143.204
monoisotopicmass: 143.107
smiles: C(CCCCCC)C(=O)[O-]
database_cross_reference: Beilstein:3588079
database_cross_reference: CAS:74-81-7
database_cross_reference: Gmelin:329219
database_cross_reference: PMID:11983812
database_cross_reference: Reaxys:3588079
database_cross_reference: UM-BBD_compID:c0047
has_exact_synonym: octanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptanecarboxylate
has_related_synonym: CH3-[CH2]6-COO(-)
has_related_synonym: caprilate
has_related_synonym: caprylate
has_related_synonym: n-caprylate
has_related_synonym: n-octanoate
has_related_synonym: n-octoate
has_related_synonym: n-octylate
has_related_synonym: octanoic acid, ion(1-)
has_related_synonym: octylate
id: CHEBI:25646
in_subset: 3 STAR

octatrienoate
type: Class
subclass of: CHEBI_59558
subclass of: CHEBI_76567
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: octatrienoates
id: CHEBI:25653
in_subset: 1 STAR

alendronate sodium trihydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_38700
definition: A hydride that is the trihydrate of alendronate sodium
imported from: chebi.owl
formula: C4H12NO7P2.3H2O.Na
formula: C4H18NNaO10P2
inchi: InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
inchikey: DCSBSVSZJRSITC-UHFFFAOYSA-M
mass: 325.12370
monoisotopicmass: 325.030
smiles: O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O
database_cross_reference: CAS:121268-17-5
database_cross_reference: DrugBank:DB00630
database_cross_reference: KEGG:D00939
database_cross_reference: PMID:19539104
database_cross_reference: PMID:25607347
database_cross_reference: Reaxys:13434693
database_cross_reference: Wikipedia:Alendronic_acid
has_exact_synonym: sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate
has_obo_namespace: chebi_ontology
has_related_synonym: Adronat
has_related_synonym: Alendros
has_related_synonym: Arendal
has_related_synonym: Fosamax
has_related_synonym: Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate
id: CHEBI:2566
in_subset: 3 STAR

oleandomycins
type: Class
subclass of: macrolide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
imported from: chebi.owl
has_exact_synonym: oleandomycins
has_obo_namespace: chebi_ontology
id: CHEBI:25661
in_subset: 1 STAR

oligomycin
type: Class
subclass of: macrolide antibiotic
subclass of: macrolide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Oligomycin
has_obo_namespace: chebi_ontology
id: CHEBI:25675
in_subset: 3 STAR

oligopeptide
type: Class
subclass of: peptide
definition: A peptide containing a relatively small number of amino acids.
imported from: chebi.owl
has_alternative_id: CHEBI:7755
database_cross_reference: Wikipedia:Oligopeptide
has_exact_synonym: oligopeptides
has_obo_namespace: chebi_ontology
has_related_synonym: Oligopeptid
has_related_synonym: oligopeptido
id: CHEBI:25676
in_subset: 3 STAR

omega-3 fatty acid
type: Class
subclass of: polyunsaturated fatty acid
subclass of: CHEBI_59549
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the omega-3 position, i.e., the third bond from the methyl end of the fatty acid.
imported from: chebi.owl
database_cross_reference: PMID:15129302
database_cross_reference: PMID:15253883
database_cross_reference: PMID:15555528
database_cross_reference: PMID:16741195
database_cross_reference: PMID:19154523
database_cross_reference: PMID:19439966
database_cross_reference: PMID:21975796
database_cross_reference: PMID:23643471
database_cross_reference: PMID:24012777
database_cross_reference: PMID:24122252
database_cross_reference: PMID:24128563
database_cross_reference: PMID:24172034
database_cross_reference: PMID:24211484
database_cross_reference: PMID:24240437
database_cross_reference: PMID:24246761
database_cross_reference: PMID:24281905
database_cross_reference: PMID:24397938
database_cross_reference: PMID:24401220
database_cross_reference: PMID:24418228
database_cross_reference: Wikipedia:Omega-3_fatty_acid
has_exact_synonym: omega-3 fatty acid
has_obo_namespace: chebi_ontology
has_related_synonym: n-3 fatty acid
has_related_synonym: n-3 fatty acids
has_related_synonym: omega-3 fatty acids
id: CHEBI:25681
in_subset: 3 STAR

organic heteromonocyclic compound
type: Class
subclass of: organic heterocyclic compound
subclass of: CHEBI_33670
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic heteromonocyclic compounds
id: CHEBI:25693
in_subset: 3 STAR

organic anion
type: Class
subclass of: anion
subclass of: organic ion
definition: Any organic ion with a net negative charge.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic anions
id: CHEBI:25696
in_subset: 3 STAR

organic cation
type: Class
subclass of: ion
subclass of: organic ion
subclass of: CHEBI_36916
definition: Any organic ion with a net positive charge.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic cations
id: CHEBI:25697
in_subset: 3 STAR

ether
type: Class
subclass of: CHEBI_36963
definition: An organooxygen compound with formula ROR, where R is not hydrogen.
imported from: chebi.owl
formula: OR2
mass: 15.99940
monoisotopicmass: 15.995
smiles: [*]O[*]
has_exact_synonym: ether
has_exact_synonym: ethers
has_obo_namespace: chebi_ontology
has_related_synonym: ethers
id: CHEBI:25698
in_subset: 3 STAR

organic ion
type: Class
subclass of: ion
subclass of: CHEBI_50860
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic ions
id: CHEBI:25699
in_subset: 3 STAR

organic oxide
type: Class
subclass of: oxide
subclass of: CHEBI_72695
definition: An oxide in which the oxygen atom is bonded to a carbon atom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic oxides
id: CHEBI:25701
in_subset: 3 STAR

organic phosphate
type: Class
subclass of: organophosphorus compound
subclass of: phosphate
subclass of: phosphoric acid derivative
imported from: chebi.owl
has_exact_synonym: organic phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: organic phosphate ester
has_related_synonym: organic phosphate esters
has_related_synonym: organic phosphates
has_related_synonym: organophosphate ester
has_related_synonym: organophosphate esters
id: CHEBI:25703
in_subset: 3 STAR

organic sulfate
type: Class
subclass of: sulfates
subclass of: CHEBI_33261
subclass of: CHEBI_37826
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58958
definition: Compounds of the general formula SO3HOR where R is an organyl group
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organic sulfates
id: CHEBI:25704
in_subset: 3 STAR

organochlorine insecticide
type: Class
subclass of: CHEBI_38656
definition: Any organochlorine pesticide that has been used as an insecticide.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Organochlorinsektizid
has_related_synonym: chlororganische Insektizide
has_related_synonym: organochloride insecticide
has_related_synonym: organochloride insecticides
has_related_synonym: organochlorine insecticides
id: CHEBI:25705
in_subset: 3 STAR

organomercury compound
type: Class
subclass of: mercury molecular entity
subclass of: CHEBI_50860
definition: A compound containing at least one carbon-mercury bond.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organomercury compounds
id: CHEBI:25706
in_subset: 3 STAR

organometallic compound
type: Class
subclass of: CHEBI_50860
definition: A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group.
imported from: chebi.owl
has_exact_synonym: organometallic compounds
has_obo_namespace: chebi_ontology
has_related_synonym: metalloorganic compounds
has_related_synonym: metalloorganics
has_related_synonym: metalorganic compounds
has_related_synonym: organometallics
id: CHEBI:25707
in_subset: 3 STAR

aliphatic alcohol
type: Class
subclass of: alcohol
definition: An alcohol derived from an aliphatic compound.
imported from: chebi.owl
formula: HOR
mass: 17.007
monoisotopicmass: 17.003
database_cross_reference: KEGG:C02525
has_exact_synonym: Aliphatic alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: aliphatic alcohols
has_related_synonym: an aliphatic alcohol
id: CHEBI:2571
in_subset: 3 STAR

organophosphorus compound
type: Class
subclass of: phosphorus molecular entity
subclass of: CHEBI_33285
definition: 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.
imported from: chebi.owl
has_exact_synonym: organophosphorus compound
has_obo_namespace: chebi_ontology
has_related_synonym: organophosphorus compounds
id: CHEBI:25710
in_subset: 3 STAR

organophosphorus insecticide
type: Class
subclass of: CHEBI_39093
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organophosphorus insecticides
id: CHEBI:25711
in_subset: 3 STAR

organoselenium compound
type: Class
subclass of: selenium molecular entity
subclass of: CHEBI_36962
definition: An organoselenium compound is a compound containing at least one carbon-selenium bond.
imported from: chebi.owl
has_exact_synonym: organoselenium compound
has_obo_namespace: chebi_ontology
has_related_synonym: organoselenium compounds
id: CHEBI:25712
in_subset: 3 STAR

organothiophosphate insecticide
type: Class
subclass of: organophosphorus insecticide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organophosphorothioate insecticide
has_related_synonym: organothiophosphate insecticides
id: CHEBI:25715
in_subset: 3 STAR

organothiophosphorus compound
type: Class
subclass of: organophosphorus compound
subclass of: sulfur molecular entity
definition: An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organothiophosphorus compounds
id: CHEBI:25716
in_subset: 3 STAR

ornithine derivative
type: Class
subclass of: CHEBI_83812
subclass of: Restriction
  on property: has functional parent
  some values from: ornithine
definition: A non-proteinogenic amino acid derivative resulting from reaction of ornithine at the amino group, the carboxy group, or the side-chain amino group, or from the replacement of any hydrogen of ornithine by a heteroatom. The definition normally excludes peptides containing ornithine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ornithine derivatives
id: CHEBI:25718
in_subset: 3 STAR

orotidine
type: Class
subclass of: pyrimidinemonocarboxylic acid
subclass of: uridines
subclass of: CHEBI_33838
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond.
imported from: chebi.owl
formula: C10H12N2O8
inchi: InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1
inchikey: FKCRAVPPBFWEJD-XVFCMESISA-N
mass: 288.21090
monoisotopicmass: 288.059
database_cross_reference: CAS:314-50-1
database_cross_reference: PMID:14853953
database_cross_reference: PMID:23555823
database_cross_reference: Reaxys:47461
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Ribofuranosylorotic acid
has_related_synonym: 6-Carboxyuridine
id: CHEBI:25722
in_subset: 3 STAR

oxide
type: Class
subclass of: oxygen molecular entity
subclass of: CHEBI_36357
subclass of: CHEBI_37577
definition: An oxide is a chemical compound of oxygen with other chemical elements.
imported from: chebi.owl
has_exact_synonym: oxide
has_obo_namespace: chebi_ontology
has_related_synonym: oxides
id: CHEBI:25741
in_subset: 3 STAR

oxime
type: Class
subclass of: CHEBI_50860
subclass of: CHEBI_51143
definition: 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.
imported from: chebi.owl
formula: CHNOR2
mass: 43.02470
monoisotopicmass: 43.006
smiles: O\N=C(\[*])[*]
has_exact_synonym: oxime
has_exact_synonym: oximes
has_obo_namespace: chebi_ontology
has_related_synonym: oximes
id: CHEBI:25750
in_subset: 3 STAR

oxindole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: CHEBI_38459
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: oxindole-3-acetic acids
id: CHEBI:25751
in_subset: 1 STAR

oxo carboxylic acid
type: Class
subclass of: CHEBI_33575
definition: Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule.
imported from: chebi.owl
has_exact_synonym: oxo carboxylic acids
has_obo_namespace: chebi_ontology
has_related_synonym: oxo acids
has_related_synonym: oxo carboxylic acids
id: CHEBI:25754
in_subset: 3 STAR

oxopentanoates
type: Class
subclass of: CHEBI_35902
subclass of: CHEBI_59836
subclass of: Restriction
  on property: has functional parent
  some values from: valerate
definition: The conjugate base of any oxopentanoic acid.
imported from: chebi.owl
formula: C5H7O3
has_exact_synonym: oxopentanoate
has_obo_namespace: chebi_ontology
id: CHEBI:25798
in_subset: 3 STAR

oxopentanoic acid
type: Class
subclass of: CHEBI_59644
subclass of: Restriction
  on property: has functional parent
  some values from: valeric acid
definition: A C5 fatty acid carrying an oxo group at any position.
imported from: chebi.owl
formula: C5H8O3
has_exact_synonym: oxopentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: oxovaleric acid
id: CHEBI:25799
in_subset: 3 STAR

unsaturated fatty acid anion
type: Class
subclass of: fatty acid anion
subclass of: Restriction
  on property: is conjugate base of
  some values from: unsaturated fatty acid
definition: Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: an unsaturated fatty acid
id: CHEBI:2580
in_subset: 3 STAR

oxoproline
type: Class
subclass of: proline derivative
subclass of: CHEBI_38275
subclass of: CHEBI_46701
definition: A pyrrolidinemonocarboxylic acid consisting of proline bearing a single oxo substituent.
imported from: chebi.owl
formula: C5H7NO3
has_exact_synonym: oxoproline
has_obo_namespace: chebi_ontology
id: CHEBI:25801
in_subset: 3 STAR

oxygen molecular entity
type: Class
subclass of: CHEBI_33304
imported from: chebi.owl
has_exact_synonym: oxygen molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: oxygen molecular entities
id: CHEBI:25806
in_subset: 3 STAR

organooxygen heterocyclic antibiotic
type: Class
subclass of: heterocyclic antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: organooxygen heterocyclic antibiotics
has_related_synonym: oxygen containing heterocyclic antibiotics
id: CHEBI:25807
in_subset: 1 STAR

oxopurine
type: Class
subclass of: purines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: oxopurines
id: CHEBI:25810
in_subset: 3 STAR

p-N,N-bis(2-chloroethyl)aminophenylvaleric acid
type: Class
subclass of: CHEBI_33856
subclass of: CHEBI_36683
subclass of: Restriction
  on property: has functional parent
  some values from: valeric acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: CB1356
has_related_synonym: p-N,N-di(2-chloroethyl)aminophenylvaleric acid
id: CHEBI:25813
in_subset: 1 STAR

p-quinones
type: Class
subclass of: CHEBI_36141
definition: A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: p-quinone
has_related_synonym: para-quinones
id: CHEBI:25830
in_subset: 3 STAR

pantetheines
type: Class
subclass of: pantothenic acids
imported from: chebi.owl
has_exact_synonym: pantetheines
has_obo_namespace: chebi_ontology
id: CHEBI:25845
in_subset: 1 STAR

pantothenates
type: Class
subclass of: pantothenic acids
imported from: chebi.owl
has_exact_synonym: pantothenates
has_obo_namespace: chebi_ontology
id: CHEBI:25847
in_subset: 1 STAR

pantothenic acids
type: Class
subclass of: beta-alanine derivative
subclass of: CHEBI_37622
definition: A class of amides formed from pantoic acid and beta-alanine and its derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25848
in_subset: 3 STAR

1,7-dimethylxanthine
type: Class
subclass of: dimethylxanthine
definition: A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals.
imported from: chebi.owl
formula: C7H8N4O2
inchi: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
inchikey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
mass: 180.16400
monoisotopicmass: 180.065
smiles: Cn1cnc2[nH]c(=O)n(C)c(=O)c12
has_alternative_id: CHEBI:34067
database_cross_reference: CAS:611-59-6
database_cross_reference: HMDB:HMDB0001860
database_cross_reference: KEGG:C13747
database_cross_reference: LINCS:LSM-20962
database_cross_reference: MetaCyc:1-7-DIMETHYLXANTHINE
database_cross_reference: PMID:10416066
database_cross_reference: PMID:10572151
database_cross_reference: PMID:10593655
database_cross_reference: PMID:10877011
database_cross_reference: PMID:11090584
database_cross_reference: PMID:1128545
database_cross_reference: PMID:12110375
database_cross_reference: PMID:16870158
database_cross_reference: PMID:17655324
database_cross_reference: PMID:18621927
database_cross_reference: PMID:20004571
database_cross_reference: PMID:20614853
database_cross_reference: PMID:20853468
database_cross_reference: PMID:21380987
database_cross_reference: PMID:22770225
database_cross_reference: PMID:2882985
database_cross_reference: PMID:3371146
database_cross_reference: PMID:3798364
database_cross_reference: PMID:7920690
database_cross_reference: PMID:7977734
database_cross_reference: PMID:8529334
database_cross_reference: PMID:9920286
database_cross_reference: Reaxys:197907
database_cross_reference: Wikipedia:Paraxanthine
has_exact_synonym: 1,7-Dimethylxanthine
has_exact_synonym: 1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
has_exact_synonym: 1,7-dimethylxanthine
has_obo_namespace: chebi_ontology
has_related_synonym: 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
has_related_synonym: Paraxanthine
has_related_synonym: p-Xanthine
id: CHEBI:25858
in_subset: 3 STAR

polygalacturonates
type: Class
subclass of: polysaccharide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pectates
id: CHEBI:25860
in_subset: 3 STAR

penicillanic acids
type: Class
subclass of: CHEBI_33575
subclass of: CHEBI_35992
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25865
in_subset: 3 STAR

pentadienoic acid
type: Class
subclass of: polyunsaturated fatty acid
subclass of: short-chain fatty acid
definition: Any 5-carbon fatty acid containing two double bonds.
imported from: chebi.owl
formula: C5H6O2
has_exact_synonym: pentadienoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: butadiene-1-carboxylic acid
has_related_synonym: butadiene-1-carboxylic acids
id: CHEBI:25876
in_subset: 3 STAR

pentenoic acid
type: Class
subclass of: monounsaturated fatty acid
subclass of: short-chain fatty acid
subclass of: CHEBI_59202
definition: Any C5, straight-chain, monounsaturated fatty acid.
imported from: chebi.owl
formula: C5H8O2
has_exact_synonym: pentenoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: C5:1
has_related_synonym: pentenoic acids
id: CHEBI:25897
in_subset: 3 STAR

pentitol phosphate
type: Class
subclass of: alditol phosphate
subclass of: CHEBI_63434
imported from: chebi.owl
has_exact_synonym: pentitol phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: pentitol phosphates
id: CHEBI:25898
in_subset: 3 STAR

pentitol
type: Class
subclass of: alditol
definition: An alditol obtained by reduction of any pentose.
imported from: chebi.owl
has_exact_synonym: pentitol
has_obo_namespace: chebi_ontology
has_related_synonym: pentitols
id: CHEBI:25899
in_subset: 3 STAR

aldopentose phosphate
type: Class
subclass of: CHEBI_35131
subclass of: CHEBI_84055
imported from: chebi.owl
has_exact_synonym: aldopentose phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: aldopentose phosphates
id: CHEBI:25900
in_subset: 3 STAR

pentose
type: Class
subclass of: CHEBI_35381
definition: 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).
imported from: chebi.owl
has_exact_synonym: pentose
has_obo_namespace: chebi_ontology
has_related_synonym: pentoses
id: CHEBI:25901
in_subset: 3 STAR

peptide antibiotic
type: Class
subclass of: peptide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: peptide antibiotics
id: CHEBI:25903
in_subset: 1 STAR

peroxides
type: Class
subclass of: oxide
definition: Compounds of structure ROOR'.
imported from: chebi.owl
formula: O2R2
monoisotopicmass: 31.990
smiles: [*]OO[*]
has_obo_namespace: chebi_ontology
has_related_synonym: a peroxide
id: CHEBI:25940
in_subset: 3 STAR

pesticide
type: Class
subclass of: CHEBI_33232
definition: Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.
imported from: chebi.owl
database_cross_reference: Wikipedia:Pesticide
has_exact_synonym: pesticide
has_obo_namespace: chebi_ontology
has_related_synonym: Pestizid
has_related_synonym: Pestizide
has_related_synonym: pesticides
id: CHEBI:25944
in_subset: 3 STAR

phenanthrenes
type: Class
subclass of: CHEBI_33836
subclass of: CHEBI_38032
definition: Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25961
in_subset: 3 STAR

phenylalanine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: phenylalanine
definition: An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of phenylalanine by a heteroatom. The definition normally excludes peptides containing phenylalanine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:25985
in_subset: 3 STAR

3-phenyllactic acid
type: Class
subclass of: chemical entity
subclass of: CHEBI_49302
subclass of: Restriction
  on property: has functional parent
  some values from: rac-lactic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI 8100
definition: A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group.
imported from: chebi.owl
formula: C9H10O3
inchi: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
inchikey: VOXXWSYKYCBWHO-UHFFFAOYSA-N
mass: 166.17390
monoisotopicmass: 166.063
smiles: OC(Cc1ccccc1)C(O)=O
database_cross_reference: CAS:828-01-3
database_cross_reference: HMDB:HMDB0000779
database_cross_reference: MetaCyc:CPD-7999
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:2209791
has_exact_synonym: 2-hydroxy-3-phenylpropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxy-3-phenylpropionic acid
has_related_synonym: DL-3-phenyllactic acid
has_related_synonym: DL-beta-phenyllactic acid
has_related_synonym: beta-phenyllactic acid
id: CHEBI:25998
in_subset: 3 STAR

phenylpropanoid
type: Class
subclass of: CHEBI_33659
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Phenylpropanoid
has_obo_namespace: chebi_ontology
has_related_synonym: phenylpropanoids
id: CHEBI:26004
in_subset: 3 STAR

phenylpyruvate
type: Class
subclass of: CHEBI_35757
definition: A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of either keto- or enol-phenylpyruvic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phenylpyruvates
id: CHEBI:26008
in_subset: 3 STAR

phosphate
type: Class
subclass of: phosphoric acid derivative
definition: 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.
imported from: chebi.owl
has_exact_synonym: phosphates
has_obo_namespace: chebi_ontology
has_related_synonym: phosphates
id: CHEBI:26020
in_subset: 3 STAR

phosphite ion
type: Class
subclass of: CHEBI_33461
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phosphite ions
id: CHEBI:26045
in_subset: 1 STAR

phosphoamino acid
type: Class
subclass of: CHEBI_83821
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phosphoamino acids
id: CHEBI:26051
in_subset: 3 STAR

phosphonic acids
type: Class
subclass of: CHEBI_36360
definition: HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives.
imported from: chebi.owl
has_exact_synonym: phosphonic acids
has_obo_namespace: chebi_ontology
id: CHEBI:26069
in_subset: 3 STAR

phosphopantetheine
type: Class
subclass of: pantetheines
subclass of: CHEBI_37481
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phosphopantetheines
id: CHEBI:26073
in_subset: 3 STAR

phosphoric acid derivative
type: Class
subclass of: CHEBI_36359
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phosphoric acid derivatives
has_related_synonym: phosphoric acids
id: CHEBI:26079
in_subset: 1 STAR

phosphorus molecular entity
type: Class
subclass of: CHEBI_33302
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phosphorus molecular entities
id: CHEBI:26082
in_subset: 3 STAR

phthalate
type: Class
subclass of: benzenes
subclass of: chemical entity
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: phthalic acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: phthalates
id: CHEBI:26092
in_subset: 3 STAR

benzenedicarboxylic acid
type: Class
subclass of: benzoic acids
subclass of: CHEBI_35692
definition: A member of the class of benzoic acids in that consists of benzene substituted by two carboxy groups.
imported from: chebi.owl
formula: C8H6O4
has_exact_synonym: benzenedicarboxylic acid
has_obo_namespace: chebi_ontology
id: CHEBI:26094
in_subset: 3 STAR

phytochromobilin
type: Class
subclass of: bilins
definition: A member of the class of bilins functions as the chromophore of light-sensing phytochromes in plants.
imported from: chebi.owl
formula: C33H36N4O6
inchi: InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-
inchikey: SNHIGJASYQUMKZ-LMTOHHGKSA-N
mass: 584.66210
monoisotopicmass: 584.263
smiles: CC=C1C(C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C
database_cross_reference: PMID:11263892
database_cross_reference: PMID:1634523
database_cross_reference: PMID:18658149
database_cross_reference: PMID:21192668
database_cross_reference: PMID:24261565
database_cross_reference: PMID:7744741
has_exact_synonym: 8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione
has_obo_namespace: chebi_ontology
id: CHEBI:26116
in_subset: 3 STAR

phytoene
type: Class
subclass of: CHEBI_35162
imported from: chebi.owl
formula: C40H64
inchi: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3
inchikey: YVLPJIGOMTXXLP-UHFFFAOYSA-N
mass: 544.93620
monoisotopicmass: 544.501
has_exact_synonym: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
has_obo_namespace: chebi_ontology
id: CHEBI:26119
in_subset: 3 STAR

phytofluene
type: Class
subclass of: CHEBI_35162
imported from: chebi.owl
formula: C40H62
inchi: InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3
inchikey: OVSVTCFNLSGAMM-UHFFFAOYSA-N
mass: 542.92028
monoisotopicmass: 542.485
database_cross_reference: Beilstein:1730153
has_exact_synonym: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
has_obo_namespace: chebi_ontology
id: CHEBI:26120
in_subset: 3 STAR

biological pigment
type: Class
subclass of: biological role
definition: An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pigments
id: CHEBI:26130
in_subset: 3 STAR

piperazines
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38101
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26144
in_subset: 3 STAR

piperidines
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38101
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26151
in_subset: 3 STAR

polyene antibiotic
type: Class
subclass of: CHEBI_33822
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A family of antibiotics containing a conjugated polyene moiety, usuallly isolated from some species of Streptomyces.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: polyene antibiotics
id: CHEBI:26177
in_subset: 3 STAR

polyester macromolecule
type: Class
subclass of: CHEBI_33839
subclass of: CHEBI_35701
definition: A macromolecule composed of units connected by carboxylic ester (-O-CO-) linkages.
imported from: chebi.owl
database_cross_reference: Beilstein:8192505
has_obo_namespace: chebi_ontology
has_related_synonym: polyester
has_related_synonym: polyesters
id: CHEBI:26178
in_subset: 3 STAR

polyprenyl glycosyl phosphate
type: Class
subclass of: polyprenyl phospho carbohydrate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: polyprenyl glycosyl phosphates
id: CHEBI:26185
in_subset: 3 STAR

polyprenyl phospho carbohydrate
type: Class
subclass of: polyprenol phosphate
subclass of: glycophospholipid
subclass of: carbohydrate phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: polyprenyl phospho carbohydrates
id: CHEBI:26187
in_subset: 3 STAR

polyketide
type: Class
subclass of: CHEBI_36963
definition: 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.
imported from: chebi.owl
has_exact_synonym: polyketide
has_obo_namespace: chebi_ontology
has_related_synonym: polyketides
id: CHEBI:26188
in_subset: 3 STAR

polyol
type: Class
subclass of: CHEBI_33822
definition: A compound that contains two or more hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: polyols
id: CHEBI:26191
in_subset: 3 STAR

polyphenol
type: Class
subclass of: CHEBI_33853
definition: Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group.
imported from: chebi.owl
database_cross_reference: Wikipedia:Polyphenol
has_obo_namespace: chebi_ontology
has_related_synonym: polyphenols
id: CHEBI:26195
in_subset: 3 STAR

polyprenol
type: Class
subclass of: prenols
definition: 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.
imported from: chebi.owl
formula: (C5H8)nC10H18O
mass: 0.0
has_alternative_id: CHEBI:8317
database_cross_reference: KEGG:C06081
has_obo_namespace: chebi_ontology
has_related_synonym: polyprenols
id: CHEBI:26199
in_subset: 3 STAR

polyunsaturated fatty acid
type: Class
subclass of: unsaturated fatty acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_76567
definition: 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.
imported from: chebi.owl
database_cross_reference: PMID:14977874
database_cross_reference: PMID:16380690
database_cross_reference: PMID:17891522
has_obo_namespace: chebi_ontology
has_related_synonym: PUFA
has_related_synonym: PUFAs
has_related_synonym: polyunsaturated fatty acids
id: CHEBI:26208
in_subset: 3 STAR

porphyrins
type: Class
subclass of: CHEBI_36309
definition: Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.
imported from: chebi.owl
database_cross_reference: Wikipedia:Porphyrin
has_exact_synonym: porphyrins
has_obo_namespace: chebi_ontology
id: CHEBI:26214
in_subset: 3 STAR

potassium molecular entity
type: Class
subclass of: CHEBI_33296
imported from: chebi.owl
has_exact_synonym: potassium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: potassium molecular entities
id: CHEBI:26217
in_subset: 3 STAR

potassium salt
type: Class
subclass of: potassium molecular entity
subclass of: CHEBI_35479
subclass of: Restriction
  on property: has_part
  some values from: potassium(1+)
definition: Any alkali metal salt having potassium(1+) as the cation.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Kaliumsalz
has_related_synonym: Kaliumsalze
has_related_synonym: potassium salts
id: CHEBI:26218
in_subset: 3 STAR

prenols
type: Class
subclass of: isoprenoid
subclass of: alcohol
definition: 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).
imported from: chebi.owl
database_cross_reference: PMID:3113948
database_cross_reference: PMID:4207873
has_exact_synonym: prenols
has_obo_namespace: chebi_ontology
id: CHEBI:26244
in_subset: 3 STAR

prenol phosphate
type: Class
subclass of: CHEBI_37841
subclass of: Restriction
  on property: has functional parent
  some values from: prenols
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: prenol phosphates
id: CHEBI:26250
in_subset: 3 STAR

prenylnaphthoquinone
type: Class
subclass of: naphthoquinone
subclass of: p-quinones
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: prenylnaphthoquinones
id: CHEBI:26254
in_subset: 1 STAR

proline
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_38260
definition: An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2.
imported from: chebi.owl
formula: C5H9NO2
inchi: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
inchikey: ONIBWKKTOPOVIA-UHFFFAOYSA-N
mass: 115.13050
monoisotopicmass: 115.063
smiles: OC(=O)C1CCCN1
database_cross_reference: Beilstein:80809
database_cross_reference: CAS:609-36-9
database_cross_reference: Gmelin:26927
database_cross_reference: KEGG:C16435
database_cross_reference: PMID:16534801
database_cross_reference: PMID:21400017
database_cross_reference: PMID:21903295
database_cross_reference: PMID:22264337
database_cross_reference: PMID:22280966
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:80809
database_cross_reference: Wikipedia:Proline
has_exact_synonym: proline
has_obo_namespace: chebi_ontology
has_related_synonym: DL-Proline
has_related_synonym: Hpro
has_related_synonym: Prolin
has_related_synonym: prolina
has_related_synonym: pyrrolidine-2-carboxylic acid
id: CHEBI:26271
in_subset: 3 STAR

proline derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: proline
definition: 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.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: proline derivatives
id: CHEBI:26273
in_subset: 3 STAR

propane-1,2-diols
type: Class
subclass of: propanediol
imported from: chebi.owl
has_exact_synonym: propane-1,2-diols
has_obo_namespace: chebi_ontology
id: CHEBI:26284
in_subset: 1 STAR

propane-1,3-diols
type: Class
subclass of: propanediol
definition: Any propanediol bearing hydroxy groups at positions 1 and 3.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26287
in_subset: 3 STAR

propanediol
type: Class
subclass of: glycol
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: propanediols
id: CHEBI:26288
in_subset: 1 STAR

propanone
type: Class
subclass of: ketone
definition: A ketone that is propane carrying at least one oxo substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26292
in_subset: 3 STAR

prostanoid
type: Class
subclass of: icosanoid
definition: The family of natural prostaglandins and prostaglandin-like compounds including prostacyclins and thromboxanes.
imported from: chebi.owl
has_exact_synonym: prostanoid
has_exact_synonym: prostanoids
has_obo_namespace: chebi_ontology
has_related_synonym: prostanoids
id: CHEBI:26347
in_subset: 3 STAR

protochlorophyllides
type: Class
subclass of: CHEBI_38206
imported from: chebi.owl
has_exact_synonym: protochlorophyllides
has_obo_namespace: chebi_ontology
id: CHEBI:26354
in_subset: 1 STAR

heme b
type: Class
subclass of: heme
subclass of: CHEBI_36158
definition: A metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron.
imported from: chebi.owl
formula: C34H32FeN4O4
inchikey: KABFMIBPWCXCRK-RGGAHWMASA-L
mass: 616.48700
monoisotopicmass: 616.177
database_cross_reference: CAS:14875-96-8
database_cross_reference: COMe:MOL000013
database_cross_reference: ECMDB:ECMDB03178
database_cross_reference: KEGG:C00032
database_cross_reference: PDB:3KS0
database_cross_reference: PDBeChem:HEM
database_cross_reference: PMID:20546754
has_exact_synonym: (protoporphyrinato)iron
has_exact_synonym: Heme B
has_exact_synonym: heme b
has_obo_namespace: chebi_ontology
has_related_synonym: (7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron
has_related_synonym: Haem
has_related_synonym: PROTOPORPHYRIN IX CONTAINING FE
has_related_synonym: Protoheme
has_related_synonym: Protoheme IX
has_related_synonym: [3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron
has_related_synonym: haem b
has_related_synonym: heme
has_related_synonym: protoheme
id: CHEBI:26355
in_subset: 3 STAR

protoporphyrins
type: Class
subclass of: porphyrins
imported from: chebi.owl
database_cross_reference: Wikipedia:Protoporphyrin
has_exact_synonym: protoporphyrins
has_obo_namespace: chebi_ontology
id: CHEBI:26361
in_subset: 1 STAR

amikacin
type: Class
subclass of: alpha-D-glucoside
subclass of: amino cyclitol glycoside
subclass of: CHEBI_37622
subclass of: CHEBI_47779
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has functional parent
  some values from: kanamycin A
definition: An amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group.
imported from: chebi.owl
formula: C22H43N5O13
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
inchikey: LKCWBDHBTVXHDL-RMDFUYIESA-N
mass: 585.60272
monoisotopicmass: 585.286
database_cross_reference: Beilstein:5915117
database_cross_reference: CAS:37517-28-5
database_cross_reference: DrugBank:DB00479
database_cross_reference: Drug_Central:157
database_cross_reference: HMDB:HMDB0014622
database_cross_reference: KEGG:C06820
database_cross_reference: KEGG:D02543
database_cross_reference: LINCS:LSM-5935
database_cross_reference: MetaCyc:CPD-14197
database_cross_reference: PMID:11744283
database_cross_reference: PMID:15305513
database_cross_reference: PMID:17365906
database_cross_reference: PMID:19495517
database_cross_reference: PMID:19752274
database_cross_reference: PMID:20195673
database_cross_reference: PMID:25296102
database_cross_reference: PMID:25327505
database_cross_reference: PMID:25339395
database_cross_reference: PMID:25630642
database_cross_reference: PMID:8622103
database_cross_reference: PMID:8622117
database_cross_reference: PMID:9327246
database_cross_reference: Patent:DE2234315
database_cross_reference: Patent:US3781268
database_cross_reference: Reaxys:5915117
database_cross_reference: Wikipedia:Amikacin
has_exact_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
has_exact_synonym: Amikacin
has_obo_namespace: chebi_ontology
has_related_synonym: 1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A
has_related_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
has_related_synonym: amikacin
has_related_synonym: amikacina
has_related_synonym: amikacine
has_related_synonym: amikacinum
id: CHEBI:2637
in_subset: 3 STAR

pteridines
type: Class
subclass of: organic heterobicyclic compound
subclass of: CHEBI_33833
subclass of: CHEBI_38101
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26373
in_subset: 3 STAR

pterins
type: Class
subclass of: pteridines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26375
in_subset: 3 STAR

4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate
type: Class
subclass of: CHEBI_38793
subclass of: CHEBI_38796
subclass of: Restriction
  on property: is tautomer of
  some values from: CHEBI_37078
imported from: chebi.owl
formula: C14H11N6O3
inchi: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1
inchikey: JOAQINSXLLMRCV-UHFFFAOYSA-M
mass: 311.27578
monoisotopicmass: 311.089
smiles: Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1
database_cross_reference: Beilstein:8512174
has_exact_synonym: 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate
has_obo_namespace: chebi_ontology
id: CHEBI:26376
in_subset: 3 STAR

pullulanpyrazole
type: Class
subclass of: pullulans
imported from: chebi.owl
has_exact_synonym: pullulanpyrazole
has_obo_namespace: chebi_ontology
id: CHEBI:26383
in_subset: 1 STAR

pullulans
type: Class
subclass of: glycogens
imported from: chebi.owl
has_exact_synonym: pullulans
has_obo_namespace: chebi_ontology
id: CHEBI:26384
in_subset: 1 STAR

purine alkaloid
type: Class
subclass of: alkaloid
subclass of: purines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine alkaloids
id: CHEBI:26385
in_subset: 3 STAR

purine nucleobase
type: Class
subclass of: nucleobase
subclass of: purines
imported from: chebi.owl
database_cross_reference: KEGG:C15587
has_exact_synonym: purine nucleobase
has_obo_namespace: chebi_ontology
has_related_synonym: purine bases
has_related_synonym: purine nucleobases
id: CHEBI:26386
in_subset: 3 STAR

purine nucleoside
type: Class
subclass of: purines
subclass of: CHEBI_33838
imported from: chebi.owl
has_exact_synonym: purine nucleoside
has_obo_namespace: chebi_ontology
has_related_synonym: purine nucleosides
id: CHEBI:26394
in_subset: 3 STAR

purine nucleotide
type: Class
subclass of: purines
subclass of: CHEBI_36976
definition: Any nucleotide that has a purine nucleobase.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine nucleotides
id: CHEBI:26395
in_subset: 3 STAR

purine ribonucleoside diphosphate
type: Class
subclass of: nucleoside diphosphate
subclass of: ribonucleoside diphosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine ribonucleoside diphosphates
id: CHEBI:26396
in_subset: 3 STAR

purine ribonucleoside monophosphate
type: Class
subclass of: nucleoside 5'-monophosphate
subclass of: ribonucleoside monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine ribonucleoside monophosphates
id: CHEBI:26397
in_subset: 3 STAR

purine ribonucleoside triphosphate
type: Class
subclass of: nucleoside triphosphate
subclass of: ribonucleoside triphosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine ribonucleoside triphosphates
id: CHEBI:26398
in_subset: 3 STAR

purine ribonucleoside
type: Class
subclass of: ribonucleoside
subclass of: purine nucleoside
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine ribonucleosides
id: CHEBI:26399
in_subset: 3 STAR

amiloride hydrochloride dihydrate
type: Class
subclass of: CHEBI_35505
definition: A hydrate that is the dihydrate of amiloride hydrochloride.
imported from: chebi.owl
formula: C6H13Cl2N7O3
formula: C6H8ClN7O.2H2O.HCl
inchi: InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2
inchikey: LTKVFMLMEYCWMK-UHFFFAOYSA-N
mass: 302.11900
monoisotopicmass: 301.046
smiles: O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
database_cross_reference: CAS:17440-83-4
database_cross_reference: DrugBank:DB00594
database_cross_reference: KEGG:D00649
database_cross_reference: Reaxys:13319490
database_cross_reference: Wikipedia:Amiloride
has_exact_synonym: N-amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate
has_obo_namespace: chebi_ontology
has_related_synonym: Amilorid hydrochlorid-2-wasser
has_related_synonym: Modamide
id: CHEBI:2640
in_subset: 3 STAR

purine ribonucleotide
type: Class
subclass of: purine nucleotide
subclass of: ribonucleotide
definition: Any ribonucleotide that has a purine nucleobase.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: purine ribonucleotides
id: CHEBI:26400
in_subset: 3 STAR

purines
type: Class
subclass of: CHEBI_35875
definition: A class of imidazopyrimidines that consists of purine and its substituted derivatives.
imported from: chebi.owl
has_alternative_id: CHEBI:13678
has_obo_namespace: chebi_ontology
id: CHEBI:26401
in_subset: 3 STAR

puromycins
type: Class
subclass of: adenosines
imported from: chebi.owl
has_exact_synonym: puromycins
has_obo_namespace: chebi_ontology
id: CHEBI:26404
in_subset: 1 STAR

N-substituted putrescine
type: Class
subclass of: diamine
subclass of: Restriction
  on property: has functional parent
  some values from: putrescine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: N-substituted putrescines
has_related_synonym: putrescines
id: CHEBI:26406
in_subset: 3 STAR

pyrans
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38104
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26407
in_subset: 3 STAR

pyrazoles
type: Class
subclass of: diazole
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26410
in_subset: 3 STAR

pyridine alkaloid
type: Class
subclass of: alkaloid
subclass of: pyridines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyridine alkaloids
id: CHEBI:26416
in_subset: 3 STAR

pyridinemonocarboxylic acid
type: Class
subclass of: monocarboxylic acid
subclass of: pyridines
subclass of: CHEBI_33859
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_38181
definition: A monocarboxylic acid in which the carboxy group is attached to a pyridine (or substituted pyridine) ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyridinemonocarboxylic acids
id: CHEBI:26420
in_subset: 3 STAR

pyridines
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38101
definition: Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26421
in_subset: 3 STAR

pyrimidine nucleobase
type: Class
subclass of: nucleobase
subclass of: CHEBI_39447
definition: A nucleobase whose skeleton is derived from pyrimidine.
imported from: chebi.owl
formula: C4HN2R4
mass: 77.064
monoisotopicmass: 77.014
smiles: N1C(=C(C(=NC1=*)*)*)*
has_exact_synonym: pyrimidine nucleobase
has_obo_namespace: chebi_ontology
has_related_synonym: a pyrimidine nucleobase
has_related_synonym: pyrimidine bases
has_related_synonym: pyrimidine nucleobases
id: CHEBI:26432
in_subset: 3 STAR

pyrimidine 2'-deoxyribonucleoside monophosphate
type: Class
subclass of: 2'-deoxyribonucleoside monophosphate
subclass of: pyrimidine nucleoside monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine 2'-deoxyribonucleoside monophosphates
id: CHEBI:26434
in_subset: 3 STAR

pyrimidine 2'-deoxyribonucleotide
type: Class
subclass of: 2'-deoxyribonucleotide
subclass of: pyrimidine nucleotide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine 2'-deoxyribonucleotides
id: CHEBI:26436
in_subset: 3 STAR

pyrimidine nucleoside monophosphate
type: Class
subclass of: nucleoside 5'-monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine nucleoside monophosphates
id: CHEBI:26438
in_subset: 3 STAR

pyrimidine nucleoside
type: Class
subclass of: CHEBI_33838
subclass of: CHEBI_39447
imported from: chebi.owl
database_cross_reference: KEGG:C03169
has_obo_namespace: chebi_ontology
has_related_synonym: N-D-Ribosylpyrimidine
has_related_synonym: pyrimidine nucleosides
id: CHEBI:26440
in_subset: 3 STAR

pyrimidine nucleotide
type: Class
subclass of: CHEBI_36976
subclass of: CHEBI_39447
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine nucleotides
id: CHEBI:26441
in_subset: 3 STAR

pyrimidine ribonucleoside diphosphate
type: Class
subclass of: nucleoside diphosphate
subclass of: ribonucleoside diphosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine ribonucleoside diphosphates
id: CHEBI:26442
in_subset: 3 STAR

pyrimidine ribonucleoside monophosphate
type: Class
subclass of: pyrimidine nucleoside monophosphate
subclass of: ribonucleoside monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine ribonucleoside monophosphates
id: CHEBI:26443
in_subset: 3 STAR

pyrimidine ribonucleoside triphosphate
type: Class
subclass of: nucleoside triphosphate
subclass of: ribonucleoside triphosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine ribonucleoside triphosphates
id: CHEBI:26444
in_subset: 3 STAR

pyrimidine ribonucleotide
type: Class
subclass of: pyrimidine nucleotide
subclass of: ribonucleotide
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidine ribonucleotides
id: CHEBI:26446
in_subset: 3 STAR

pyrimidinemonocarboxylic acid
type: Class
subclass of: monocarboxylic acid
subclass of: CHEBI_78574
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrimidinemonocarboxylic acids
id: CHEBI:26447
in_subset: 3 STAR

pyrrolecarboxylic acid
type: Class
subclass of: monocarboxylic acid
subclass of: pyrroles
definition: Any pyrrole carrying a single carboxylic acid group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrrolecarboxylic acids
id: CHEBI:26454
in_subset: 3 STAR

pyrroles
type: Class
subclass of: CHEBI_68452
definition: An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26455
in_subset: 3 STAR

pyrrolidine alkaloid
type: Class
subclass of: alkaloid
subclass of: CHEBI_38260
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyrrolidine alkaloids
id: CHEBI:26456
in_subset: 3 STAR

pyruvate family amino acid
type: Class
subclass of: L-alpha-amino acid
subclass of: CHEBI_83813
definition: An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: pyruvate family amino acids
id: CHEBI:26463
in_subset: 3 STAR

quaternary nitrogen compound
type: Class
subclass of: CHEBI_35352
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_35267
definition: A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26469
in_subset: 3 STAR

quinate
type: Class
subclass of: CHEBI_36125
subclass of: Restriction
  on property: is conjugate base of
  some values from: quinic acid
definition: A cyclitol carboxylic acid anion that is conjugate base of quinic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26490
in_subset: 3 STAR

quinic acid
type: Class
subclass of: CHEBI_36123
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: quinate
definition: A cyclitol carboxylic acid.
imported from: chebi.owl
database_cross_reference: PMID:15589483
database_cross_reference: PMID:19952409
database_cross_reference: PMID:23590498
has_obo_namespace: chebi_ontology
id: CHEBI:26493
in_subset: 3 STAR

quinoline N-oxide
type: Class
subclass of: quinolines
subclass of: CHEBI_35580
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: quinoline N-oxides
id: CHEBI:26508
in_subset: 3 STAR

quinoline alkaloid
type: Class
subclass of: alkaloid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: quinoline alkaloids
id: CHEBI:26509
in_subset: 3 STAR

quinolinemonocarboxylic acid
type: Class
subclass of: quinolines
subclass of: CHEBI_33859
definition: Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: quinolinemonocarboxylic acids
id: CHEBI:26512
in_subset: 3 STAR

quinolines
type: Class
subclass of: CHEBI_33659
subclass of: CHEBI_38101
definition: A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26513
in_subset: 3 STAR

quinuclidines
type: Class
subclass of: organic heterobicyclic compound
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26518
in_subset: 3 STAR

radical
type: Class
subclass of: molecular entity
definition: A molecular entity possessing an unpaired electron.
imported from: chebi.owl
has_exact_synonym: radical
has_obo_namespace: chebi_ontology
has_related_synonym: Radikal
has_related_synonym: Radikale
has_related_synonym: free radical
has_related_synonym: freies Radikal
has_related_synonym: radical libre
has_related_synonym: radicales libres
has_related_synonym: radicals
id: CHEBI:26519
in_subset: 3 STAR

reactive oxygen species
type: Class
subclass of: oxygen molecular entity
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Reactive_oxygen_species
has_obo_namespace: chebi_ontology
has_related_synonym: ROS
id: CHEBI:26523
in_subset: 3 STAR

rhamnose
type: Class
subclass of: CHEBI_33983
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A deoxymannose sugar that is the 6-deoxy derivative of hexose.
imported from: chebi.owl
formula: C6H12O5
database_cross_reference: PMID:24211429
database_cross_reference: PMID:24831810
has_exact_synonym: rhamnose
has_obo_namespace: chebi_ontology
has_related_synonym: ramnose
id: CHEBI:26546
in_subset: 3 STAR

rhamnoside
type: Class
subclass of: CHEBI_35315
imported from: chebi.owl
has_exact_synonym: rhamnoside
has_obo_namespace: chebi_ontology
has_related_synonym: rhamnosides
id: CHEBI:26547
in_subset: 3 STAR

ribonucleoside monophosphate
type: Class
subclass of: nucleoside 5'-monophosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ribonucleoside monophosphates
id: CHEBI:26558
in_subset: 3 STAR

ribonucleotide
type: Class
subclass of: aldopentose phosphate
subclass of: ribose phosphate
subclass of: CHEBI_36976
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: ribonucleotides
id: CHEBI:26561
in_subset: 3 STAR

ribose phosphate
type: Class
subclass of: aldopentose phosphate
imported from: chebi.owl
has_exact_synonym: ribose phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: ribose phosphates
id: CHEBI:26562
in_subset: 3 STAR

rifamycins
type: Class
subclass of: ansamycin
subclass of: CHEBI_39270
imported from: chebi.owl
database_cross_reference: Wikipedia:Rifamycin
has_obo_namespace: chebi_ontology
has_related_synonym: rifamycin
id: CHEBI:26580
in_subset: 3 STAR

salicylates
type: Class
subclass of: CHEBI_36963
definition: Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid.
imported from: chebi.owl
database_cross_reference: PMID:22866967
has_obo_namespace: chebi_ontology
id: CHEBI:26596
in_subset: 3 STAR

saponin
type: Class
subclass of: glycoside
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A glycoside that is a compound containing one or more hydrophilic glycoside moieties combined with a lipophilic triterpenoid or steroid derivative. Found in particular abundance in plant species.
imported from: chebi.owl
has_alternative_id: CHEBI:60583
has_obo_namespace: chebi_ontology
has_related_synonym: sapogenin glycoside
has_related_synonym: sapogenin glycosides
has_related_synonym: saponins
id: CHEBI:26605
in_subset: 3 STAR

saturated fatty acid
type: Class
subclass of: CHEBI_35366
definition: Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess.
imported from: chebi.owl
database_cross_reference: PMID:16492686
database_cross_reference: PMID:19763019
database_cross_reference: PMID:20237329
has_exact_synonym: saturated fatty acid
has_obo_namespace: chebi_ontology
has_related_synonym: SFA
has_related_synonym: SFAs
has_related_synonym: saturated fatty acids
id: CHEBI:26607
in_subset: 3 STAR

selenites
type: Class
subclass of: selenium molecular entity
definition: Salts and esters of selenous acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26626
in_subset: 3 STAR

selenium molecular entity
type: Class
subclass of: CHEBI_33304
subclass of: Restriction
  on property: has_part
  some values from: selenium atom
imported from: chebi.owl
has_exact_synonym: selenium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: selenium molecular entities
id: CHEBI:26628
in_subset: 3 STAR

aldehydic acid
type: Class
subclass of: aldehyde
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_71944
definition: A monocarboxylic acid derived from any dicarboxylic acid that has a retained name by the formal reduction of one of the carboxy groups to a formyl group. The resulting structure, also known as a semialdehyde, may be named by replacing the ending '...ic acid' of the retained name of the dicarboxylic acid by the ending '...aldehydic acid'. Aldehydic acids therefore contain one carboxy group and one aldehyde group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Semialdehyd
has_related_synonym: aldehydic acids
has_related_synonym: semi-aldehyde
has_related_synonym: semi-aldehydes
has_related_synonym: semialdehyde
has_related_synonym: semialdehydes
id: CHEBI:26643
in_subset: 3 STAR

serine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: serine
definition: 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.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: serine derivatives
id: CHEBI:26649
in_subset: 3 STAR

serine family amino acid
type: Class
subclass of: L-alpha-amino acid
subclass of: CHEBI_83813
definition: An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class.
imported from: chebi.owl
database_cross_reference: PMID:20709681
has_obo_namespace: chebi_ontology
has_related_synonym: 3-phosphoglycerate family amino acid
has_related_synonym: 3-phosphoglycerate family amino acids
has_related_synonym: serine family amino acids
id: CHEBI:26650
in_subset: 3 STAR

sesquiterpenoid
type: Class
subclass of: terpenoid
definition: 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).
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMPR0103
has_obo_namespace: chebi_ontology
has_related_synonym: sesquiterpenoides
has_related_synonym: sesquiterpenoids
id: CHEBI:26658
in_subset: 3 STAR

short-chain fatty acid
type: Class
subclass of: CHEBI_35366
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58951
definition: 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.
imported from: chebi.owl
formula: CH2OR
monoisotopicmass: 30.011
smiles: OC([*])=O
database_cross_reference: PMID:16633129
database_cross_reference: PMID:16870803
database_cross_reference: PMID:18203540
database_cross_reference: PMID:20148677
has_obo_namespace: chebi_ontology
has_related_synonym: SCFA
has_related_synonym: SCFAs
has_related_synonym: short-chain fatty acids
id: CHEBI:26666
in_subset: 3 STAR

sialic acid
type: Class
subclass of: neuraminic acids
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_62944
definition: Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Sialsaeure
has_related_synonym: Sialsaeuren
has_related_synonym: acide sialique
has_related_synonym: acides sialique
has_related_synonym: sialic acids
id: CHEBI:26667
in_subset: 3 STAR

silicon molecular entity
type: Class
subclass of: CHEBI_33582
imported from: chebi.owl
has_exact_synonym: silicon molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: silicon compounds
has_related_synonym: silicon molecular entities
id: CHEBI:26677
in_subset: 3 STAR

sn-glycerol 3-phosphates
type: Class
subclass of: glycerol phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26706
in_subset: 3 STAR

glycerol phosphate
type: Class
subclass of: alditol phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: glycerol phosphates
id: CHEBI:26707
in_subset: 1 STAR

sodium hydrogensulfite
type: Class
subclass of: CHEBI_38702
subclass of: CHEBI_48857
imported from: chebi.owl
formula: HNaO3S
inchi: InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
inchikey: DWAQJAXMDSEUJJ-UHFFFAOYSA-M
mass: 104.06191
monoisotopicmass: 103.954
smiles: [Na+].OS([O-])=O
database_cross_reference: CAS:7631-90-5
database_cross_reference: Gmelin:22395
has_exact_synonym: sodium hydrogensulfite
has_obo_namespace: chebi_ontology
has_related_synonym: NaHSO3
has_related_synonym: Natriumbisulfit
has_related_synonym: Natriumhydrogensulfit
has_related_synonym: primaeres Natriumsulfit
has_related_synonym: saures Natriumsulfit
has_related_synonym: sodium bisulfite
has_related_synonym: sodium bisulphite
has_related_synonym: sodium hydrogen sulfite
id: CHEBI:26709
in_subset: 3 STAR

sodium chloride
type: Class
subclass of: CHEBI_36093
subclass of: CHEBI_38702
definition: An inorganic chloride salt having sodium(1+) as the counterion.
imported from: chebi.owl
formula: ClNa
inchi: InChI=1S/ClH.Na/h1H;/q;+1/p-1
inchikey: FAPWRFPIFSIZLT-UHFFFAOYSA-M
mass: 58.44247
monoisotopicmass: 57.959
smiles: [Na+].[Cl-]
database_cross_reference: Beilstein:3534976
database_cross_reference: CAS:7647-14-5
database_cross_reference: Gmelin:13673
database_cross_reference: KEGG:C13563
database_cross_reference: KEGG:D02056
database_cross_reference: MetaCyc:NACL
database_cross_reference: Reaxys:3534976
database_cross_reference: Wikipedia:Sodium_Chloride
has_exact_synonym: sodium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: Kochsalz
has_related_synonym: NaCl
has_related_synonym: Natriumchlorid
has_related_synonym: chlorure de sodium
has_related_synonym: cloruro sodico
has_related_synonym: common salt
has_related_synonym: halite
has_related_synonym: natrii chloridum
has_related_synonym: rock salt
has_related_synonym: salt
has_related_synonym: table salt
id: CHEBI:26710
in_subset: 3 STAR

sodium cholate
type: Class
subclass of: cholate salt
subclass of: CHEBI_38700
imported from: chebi.owl
formula: C24H39NaO5
inchi: InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
inchikey: NRHMKIHPTBHXPF-TUJRSCDTSA-M
mass: 430.55323
monoisotopicmass: 430.270
database_cross_reference: Beilstein:4289807
database_cross_reference: CAS:361-09-1
has_exact_synonym: sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
has_exact_synonym: sodium cholate
has_obo_namespace: chebi_ontology
has_related_synonym: cholic acid, monosodium salt
id: CHEBI:26711
in_subset: 3 STAR

sodium molecular entity
type: Class
subclass of: CHEBI_33296
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: sodium compounds
has_related_synonym: sodium molecular entities
id: CHEBI:26712
in_subset: 3 STAR

sodium salt
type: Class
subclass of: sodium molecular entity
subclass of: CHEBI_35479
subclass of: Restriction
  on property: has_part
  some values from: sodium(1+)
definition: Any alkali metal salt having sodium(1+) as the cation.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: Natriumsalz
has_related_synonym: Natriumsalze
has_related_synonym: sodium salts
id: CHEBI:26714
in_subset: 3 STAR

substituted spermine
type: Class
subclass of: CHEBI_51143
subclass of: Restriction
  on property: has functional parent
  some values from: spermine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: spermines
has_related_synonym: substituted spermines
id: CHEBI:26735
in_subset: 1 STAR

sphingolipid
type: Class
subclass of: lipid
subclass of: CHEBI_35352
subclass of: CHEBI_36963
definition: Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: sphingolipids
id: CHEBI:26739
in_subset: 3 STAR

balsalazide
type: Class
subclass of: monohydroxybenzoic acid
definition: A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond.
imported from: chebi.owl
formula: C17H15N3O6
inchi: InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+
inchikey: IPOKCKJONYRRHP-FMQUCBEESA-N
mass: 357.31750
monoisotopicmass: 357.096
database_cross_reference: Beilstein:8081576
database_cross_reference: CAS:80573-04-2
database_cross_reference: DrugBank:DB01014
database_cross_reference: Drug_Central:284
database_cross_reference: KEGG:D07488
database_cross_reference: Patent:GB2080796
database_cross_reference: Patent:US4412992
database_cross_reference: Reaxys:8081576
database_cross_reference: Wikipedia:Balsalazide
has_exact_synonym: 5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid
has_related_synonym: (E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid
has_related_synonym: 3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid
has_related_synonym: 5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid
has_related_synonym: balsalazida
has_related_synonym: balsalazide
has_related_synonym: balsalazido
has_related_synonym: balsalazidum
id: CHEBI:267413
in_subset: 3 STAR

amoxicillin
type: Class
subclass of: penicillin
subclass of: CHEBI_88187
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51256
definition: A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group.
imported from: chebi.owl
formula: C16H19N3O5S
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
inchikey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
mass: 365.40400
monoisotopicmass: 365.105
has_alternative_id: CHEBI:133770
database_cross_reference: Beilstein:4274654
database_cross_reference: CAS:26787-78-0
database_cross_reference: DrugBank:DB01060
database_cross_reference: Drug_Central:192
database_cross_reference: HMDB:HMDB0015193
database_cross_reference: KEGG:C06827
database_cross_reference: KEGG:D07452
database_cross_reference: LINCS:LSM-5654
database_cross_reference: PMID:10930630
database_cross_reference: PMID:11431418
database_cross_reference: PMID:11906332
database_cross_reference: PMID:12569987
database_cross_reference: PMID:12833570
database_cross_reference: PMID:12850488
database_cross_reference: PMID:16033609
database_cross_reference: PMID:2083978
database_cross_reference: PMID:24595455
database_cross_reference: PMID:24631718
database_cross_reference: PMID:24759068
database_cross_reference: PMID:25998949
database_cross_reference: PMID:27731424
database_cross_reference: Patent:DE1942693
database_cross_reference: Patent:GB1241844
database_cross_reference: Patent:GB978178
database_cross_reference: Patent:US3192198
database_cross_reference: Reaxys:4274654
database_cross_reference: Wikipedia:Amoxicillin
has_exact_synonym: 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid
has_exact_synonym: Amoxicillin
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: 6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid
has_related_synonym: AMPC
has_related_synonym: AX
has_related_synonym: Amolin
has_related_synonym: Amopenixin
has_related_synonym: Amoxicillin anhydrous
has_related_synonym: Clamoxyl
has_related_synonym: Moxal
has_related_synonym: alpha-amino-p-hydroxybenzylpenicillin
has_related_synonym: amoxicilina
has_related_synonym: amoxicillin
has_related_synonym: amoxicilline
has_related_synonym: amoxicillinum
has_related_synonym: amoxycilin
has_related_synonym: amoxycillin
has_related_synonym: p-hydroxyampicillin
id: CHEBI:2676
in_subset: 3 STAR

steroid antibiotic
type: Class
subclass of: CHEBI_35341
subclass of: CHEBI_49319
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: steroid antibiotics
id: CHEBI:26761
in_subset: 1 STAR

streptomycin phosphate
type: Class
subclass of: streptomycins
subclass of: carbohydrate phosphate
subclass of: CHEBI_36974
imported from: chebi.owl
has_exact_synonym: streptomycin phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: streptomycin phosphates
id: CHEBI:26787
in_subset: 3 STAR

streptomycins
type: Class
subclass of: amino cyclitol glycoside
subclass of: aminoglycoside antibiotic
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26788
in_subset: 3 STAR

streptovaricin
type: Class
subclass of: ansamycin
imported from: chebi.owl
has_exact_synonym: streptovaricin
has_obo_namespace: chebi_ontology
id: CHEBI:26790
in_subset: 1 STAR

styrenes
type: Class
subclass of: benzenes
subclass of: CHEBI_78840
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26799
in_subset: 3 STAR

succinate
type: Class
subclass of: CHEBI_35693
definition: A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of succinic acid.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: succinate anion
has_related_synonym: succinates
has_related_synonym: succinic acid anion
id: CHEBI:26806
in_subset: 3 STAR

carbohydrate phosphate
type: Class
subclass of: organic phosphate
subclass of: CHEBI_37734
subclass of: CHEBI_63299
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: carbohydrate phosphates
id: CHEBI:26816
in_subset: 3 STAR

sulfuric ester
type: Class
subclass of: CHEBI_35701
subclass of: CHEBI_37826
definition: An ester of an alcohol and sulfuric acid.
imported from: chebi.owl
formula: O4SR2
mass: 96.06300
monoisotopicmass: 95.952
smiles: [*]OS(=O)(=O)O[*]
has_obo_namespace: chebi_ontology
has_related_synonym: sulfate ester
has_related_synonym: sulfuric acid ester
has_related_synonym: sulfuric acid esters
id: CHEBI:26819
in_subset: 3 STAR

amphotericin B
type: Class
subclass of: macrolide antibiotic
subclass of: polyene antibiotic
subclass of: CHEBI_87113
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A macrolide antibiotic used to treat potentially life-threatening fungal infections.
imported from: chebi.owl
formula: C47H73NO17
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
inchikey: APKFDSVGJQXUKY-INPOYWNPSA-N
mass: 924.07900
monoisotopicmass: 923.488
has_alternative_id: CHEBI:106303
has_alternative_id: CHEBI:566395
database_cross_reference: Beilstein:4645978
database_cross_reference: CAS:1397-89-3
database_cross_reference: DrugBank:DB00681
database_cross_reference: Drug_Central:197
database_cross_reference: KEGG:C06573
database_cross_reference: KEGG:D00203
database_cross_reference: LIPID_MAPS_instance:LMPK06000002
database_cross_reference: PMID:11429202
database_cross_reference: PMID:16120633
database_cross_reference: PMID:16793999
database_cross_reference: PMID:1732516
database_cross_reference: PMID:17507115
database_cross_reference: Patent:US2908611
database_cross_reference: Reaxys:4645978
database_cross_reference: Wikipedia:Amphotericin_B
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: AMPH-B
has_related_synonym: Amphotericine B
has_related_synonym: Liposomal Amphotericin B
has_related_synonym: amfotericina B
has_related_synonym: amphotericin B
has_related_synonym: amphotericine B
has_related_synonym: amphotericinum B
id: CHEBI:2682
in_subset: 3 STAR

sulfates
type: Class
subclass of: CHEBI_37826
definition: Salts and esters of sulfuric acid
imported from: chebi.owl
has_exact_synonym: sulfates
has_obo_namespace: chebi_ontology
has_related_synonym: sulfuric acid derivative
has_related_synonym: sulphates
id: CHEBI:26820
in_subset: 3 STAR

sulfide
type: Class
subclass of: sulfur molecular entity
definition: Any sulfur molecular entity that involves either covalently bonded or anionic sulfur.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: sulphides
id: CHEBI:26822
in_subset: 3 STAR

sulfites
type: Class
subclass of: CHEBI_39087
definition: Any sulfurous acid derivative that is a salt or an ester of sulfurous acid.
imported from: chebi.owl
database_cross_reference: Wikipedia:Sulfite
has_obo_namespace: chebi_ontology
has_related_synonym: Sulfite
has_related_synonym: sulfito
has_related_synonym: sulfitos
has_related_synonym: sulphites
id: CHEBI:26823
in_subset: 3 STAR

sulfur atom
type: Class
subclass of: nonmetal atom
subclass of: CHEBI_33303
imported from: chebi.owl
formula: S
inchi: InChI=1S/S
inchikey: NINIDFKCEFEMDL-UHFFFAOYSA-N
mass: 32.06600
monoisotopicmass: 31.972
smiles: [S]
database_cross_reference: CAS:7704-34-9
database_cross_reference: KEGG:C00087
database_cross_reference: KEGG:D06527
database_cross_reference: WebElements:S
has_exact_synonym: sulfur
has_obo_namespace: chebi_ontology
has_related_synonym: 16S
has_related_synonym: Elemental sulfur
has_related_synonym: S
has_related_synonym: Schwefel
has_related_synonym: azufre
has_related_synonym: soufre
has_related_synonym: sulfur
has_related_synonym: sulphur
has_related_synonym: theion
id: CHEBI:26833
in_subset: 3 STAR

sulfur-containing amino acid
type: Class
subclass of: CHEBI_33576
subclass of: CHEBI_33709
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_63470
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: sulfur-containing amino acids
id: CHEBI:26834
in_subset: 3 STAR

sulfur molecular entity
type: Class
subclass of: CHEBI_33304
subclass of: Restriction
  on property: has_part
  some values from: sulfur atom
imported from: chebi.owl
has_exact_synonym: sulfur molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: sulfur molecular entities
id: CHEBI:26835
in_subset: 3 STAR

sulfuric acid
type: Class
subclass of: CHEBI_33402
definition: A sulfur oxoacid that consits of two oxo and two hydroxy groups joined covalently to a central sulfur atom.
imported from: chebi.owl
formula: H2O4S
inchi: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
inchikey: QAOWNCQODCNURD-UHFFFAOYSA-N
mass: 98.07948
monoisotopicmass: 97.967
smiles: [H]OS(=O)(=O)O[H]
database_cross_reference: CAS:7664-93-9
database_cross_reference: Gmelin:2122
database_cross_reference: KEGG:C00059
database_cross_reference: KEGG:D05963
database_cross_reference: KNApSAcK:C00007530
database_cross_reference: MolBase:4
database_cross_reference: PMID:13568755
database_cross_reference: PMID:16122922
database_cross_reference: PMID:19397353
database_cross_reference: PMID:22047659
database_cross_reference: PMID:22136045
database_cross_reference: PMID:22204399
database_cross_reference: PMID:22267186
database_cross_reference: PMID:22296037
database_cross_reference: PMID:22364556
database_cross_reference: PMID:22435616
database_cross_reference: Reaxys:2037554
database_cross_reference: Wikipedia:Sulfuric_acid
has_exact_synonym: Sulfuric acid
has_exact_synonym: dihydrogen tetraoxosulfate
has_exact_synonym: dihydroxidodioxidosulfur
has_exact_synonym: hydrogen tetraoxosulfate(2-)
has_exact_synonym: hydrogen tetraoxosulfate(VI)
has_exact_synonym: sulfuric acid
has_exact_synonym: tetraoxosulfuric acid
has_obo_namespace: chebi_ontology
has_related_synonym: Acide sulfurique
has_related_synonym: Acido sulfurico
has_related_synonym: Acidum sulfuricum
has_related_synonym: H2SO4
has_related_synonym: Schwefelsaeureloesungen
has_related_synonym: [S(OH)2O2]
has_related_synonym: [SO2(OH)2]
has_related_synonym: sulphuric acid
id: CHEBI:26836
in_subset: 3 STAR

altraric acid
type: Class
subclass of: hexaric acid
imported from: chebi.owl
formula: C6H10O8
has_obo_namespace: chebi_ontology
has_related_synonym: talaric acid
id: CHEBI:26847
in_subset: 3 STAR

tartaric acid
type: Class
subclass of: 2,3-dihydroxybutanedioic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35397
imported from: chebi.owl
formula: C4H6O6
mass: 150.08684
database_cross_reference: Beilstein:1725148
database_cross_reference: Beilstein:6270431
database_cross_reference: CAS:133-37-9
database_cross_reference: Gmelin:82691
database_cross_reference: PMID:24507823
database_cross_reference: PMID:24556732
database_cross_reference: YMDB:YMDB01788
has_exact_synonym: rel-(2R,3R)-2,3-dihydroxybutanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R)-rel-2,3-dihydroxybutanedioic acid
has_related_synonym: (2RS,3RS)-tartaric acid
has_related_synonym: (R*,R*)-(+-)-2,3-dihydroxybutanedioic acid
has_related_synonym: (R*,R*)-2,3-dihydroxybutanedioic acid
has_related_synonym: DL-tartaric acid
has_related_synonym: Traubensaeure
has_related_synonym: Vogesensaeure
has_related_synonym: acide tartrique
has_related_synonym: acido tartarico
has_related_synonym: dl-tartaric acid
has_related_synonym: para-Weinsaeure
has_related_synonym: paratartaric acid
has_related_synonym: racemic acid
has_related_synonym: racemic tartaric acid
has_related_synonym: racemische Weinsaeure
has_related_synonym: resolvable tartaric acid
has_related_synonym: uvic acid
id: CHEBI:26849
in_subset: 3 STAR

terpenoid
type: Class
subclass of: isoprenoid
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35186
definition: 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.
imported from: chebi.owl
database_cross_reference: Wikipedia:Terpenoid
has_exact_synonym: Terpenoid
has_exact_synonym: terpenoids
has_obo_namespace: chebi_ontology
has_related_synonym: terpenoide
has_related_synonym: terpenoides
id: CHEBI:26873
in_subset: 3 STAR

terpenyl phosphate
type: Class
subclass of: phospholipid
subclass of: terpenoid
subclass of: CHEBI_37841
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: terpenyl phosphates
id: CHEBI:26875
in_subset: 3 STAR

tertiary alcohol
type: Class
subclass of: alcohol
definition: 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.
imported from: chebi.owl
formula: C4H7OR3
mass: 71.09780
monoisotopicmass: 71.050
smiles: OC(C[*])(C[*])C[*]
has_exact_synonym: tertiary alcohol
has_obo_namespace: chebi_ontology
has_related_synonym: tertiary alcohols
id: CHEBI:26878
in_subset: 3 STAR

tetracyclines
type: Class
subclass of: polyketide
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26895
in_subset: 3 STAR

oxolanes
type: Class
subclass of: organic heteromonocyclic compound
subclass of: CHEBI_38104
definition: Any oxacycle having an oxolane (tetrahydrofuran) skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26912
in_subset: 3 STAR

tetrahydronicotinamide adenine dinucleotide
type: Class
subclass of: NAD
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tetrahydronicotinamide adenine dinucleotides
id: CHEBI:26916
in_subset: 3 STAR

tetrapyrrole
type: Class
subclass of: CHEBI_33833
subclass of: CHEBI_38077
definition: A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
imported from: chebi.owl
has_exact_synonym: tetrapyrrole
has_exact_synonym: tetrapyrroles
has_obo_namespace: chebi_ontology
id: CHEBI:26932
in_subset: 3 STAR

tetraric acid
type: Class
subclass of: aldaric acid
subclass of: CHEBI_66873
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tetraric acids
id: CHEBI:26933
in_subset: 3 STAR

tetraterpenoid
type: Class
subclass of: terpenoid
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35193
definition: Any terpenoid derived from a tetraterpene. The term includes compounds in which the C40 skeleton of the parent tetraterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMPR0107
has_exact_synonym: tetraterpenoids
has_obo_namespace: chebi_ontology
has_related_synonym: C40 isoprenoids
has_related_synonym: tetraterpenoides
id: CHEBI:26935
in_subset: 3 STAR

tetrathionate ion
type: Class
subclass of: CHEBI_33482
imported from: chebi.owl
database_cross_reference: KEGG:C02084
database_cross_reference: UM-BBD_compID:c0571
has_obo_namespace: chebi_ontology
has_related_synonym: tetrathionate ions
has_related_synonym: tetrathionates
id: CHEBI:26936
in_subset: 1 STAR

monoatomic tetracation
type: Class
subclass of: monoatomic polycation
imported from: chebi.owl
mass: 0.00000
smiles: [*+4]
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic tetracations
has_related_synonym: tetravalent inorganic cations
id: CHEBI:26937
in_subset: 3 STAR

thiamine
type: Class
subclass of: CHEBI_38338
subclass of: CHEBI_38418
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: thiamines
id: CHEBI:26948
in_subset: 3 STAR

thiocarboxylic ester
type: Class
subclass of: CHEBI_33261
subclass of: CHEBI_35701
definition: An ester in which one or both oxygens of an ester group have been replaced by divalent sulfur.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: thiocarboxylic esters
id: CHEBI:26959
in_subset: 3 STAR

Anacardic acid
type: Class
subclass of: hydroxybenzoic acid
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
imported from: chebi.owl
formula: C22H36O3
inchi: InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
inchikey: ADFWQBGTDJIESE-UHFFFAOYSA-N
mass: 348.520
monoisotopicmass: 348.266
smiles: CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
database_cross_reference: CAS:16611-84-0
database_cross_reference: KEGG:C10759
database_cross_reference: KNApSAcK:C00002635
database_cross_reference: LINCS:LSM-6320
has_exact_synonym: Anacardic acid
has_obo_namespace: chebi_ontology
id: CHEBI:2696
in_subset: 2 STAR

thioglycerate
type: Class
subclass of: thioglycerates
imported from: chebi.owl
has_exact_synonym: thioglycerate
has_obo_namespace: chebi_ontology
id: CHEBI:26963
in_subset: 1 STAR

thioglycerates
type: Class
subclass of: glycerates
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:26964
in_subset: 3 STAR

thiosulfate
type: Class
subclass of: CHEBI_33424
imported from: chebi.owl
database_cross_reference: UM-BBD_compID:c0570
has_obo_namespace: chebi_ontology
has_related_synonym: thiosulfates
has_related_synonym: thiosulphate
id: CHEBI:26977
in_subset: 1 STAR

thiouridine
type: Class
subclass of: uridines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: thiouridines
id: CHEBI:26978
in_subset: 3 STAR

organic heterotricyclic compound
type: Class
subclass of: CHEBI_33671
subclass of: CHEBI_38166
subclass of: CHEBI_51958
subclass of: CHEBI_51959
definition: An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: heterotricyclic compounds
has_related_synonym: organic heterotricyclic compounds
id: CHEBI:26979
in_subset: 3 STAR

threitol
type: Class
subclass of: CHEBI_48299
imported from: chebi.owl
formula: C4H10O4
database_cross_reference: CAS:7493-90-5
database_cross_reference: Gmelin:82500
database_cross_reference: PMID:20717558
has_exact_synonym: rel-(2R,3R)-butane-1,2,3,4-tetrol
has_obo_namespace: chebi_ontology
has_related_synonym: (R*,R*)-1,2,3,4-butanetetrol
has_related_synonym: threo-tetritol
id: CHEBI:26981
in_subset: 3 STAR

threonic acid
type: Class
subclass of: CHEBI_49060
imported from: chebi.owl
formula: C4H8O5
database_cross_reference: Beilstein:1722842
database_cross_reference: Beilstein:8036290
database_cross_reference: CAS:3909-12-4
has_exact_synonym: rel-(2R,3S)-2,3,4-trihydroxybutanoic acid
has_exact_synonym: threonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R*,S*)-2,3,4-trihydroxybutanoic acid
has_related_synonym: 2,3,4-trihydroxy-(threo)-butanoic acid
id: CHEBI:26984
in_subset: 3 STAR

threonine
type: Class
subclass of: CHEBI_38263
definition: An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group.
imported from: chebi.owl
formula: C4H9NO3
database_cross_reference: Beilstein:8204750
database_cross_reference: CAS:80-68-2
database_cross_reference: PMID:11379295
database_cross_reference: PMID:15221503
database_cross_reference: PMID:22264337
database_cross_reference: Wikipedia:Threonine
has_exact_synonym: threonine
has_obo_namespace: chebi_ontology
has_related_synonym: Threonin
id: CHEBI:26986
in_subset: 3 STAR

threonine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: threonine
definition: An amino acid derivative resulting from reaction of threonine at the amino group or the carboxy group, or from the replacement of any hydrogen of threonine by a heteroatom. The definition normally excludes peptides containing threonine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: threonine derivatives
id: CHEBI:26987
in_subset: 3 STAR

thymidine phosphate
type: Class
subclass of: nucleoside phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: thymidine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: thymidine phosphates
id: CHEBI:27001
in_subset: 3 STAR

tin molecular entity
type: Class
subclass of: CHEBI_33582
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tin compounds
has_related_synonym: tin molecular entities
id: CHEBI:27008
in_subset: 3 STAR

tolualdehyde
type: Class
subclass of: benzaldehydes
definition: A benzaldehyde compound having a methyl group in an unspecified position.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tolualdehydes
id: CHEBI:27020
in_subset: 3 STAR

toluenes
type: Class
subclass of: benzenes
definition: Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:27024
in_subset: 3 STAR

(2S,3S)-3,4-dihydroxy-L-proline
type: Class
subclass of: dihydroxyproline
subclass of: CHEBI_46701
subclass of: CHEBI_46773
subclass of: CHEBI_83822
subclass of: CHEBI_84186
definition: A L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer).
imported from: chebi.owl
formula: C5H9NO4
inchi: InChI=1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1
inchikey: HWNGLKPRXKKTPK-YVZJFKFKSA-N
mass: 147.12930
monoisotopicmass: 147.053
smiles: O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O
database_cross_reference: Beilstein:387726
has_exact_synonym: (2S,3S)-3,4-dihydroxy-L-proline
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid
id: CHEBI:27041
in_subset: 3 STAR

transition element atom
type: Class
subclass of: CHEBI_33521
definition: An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell.
imported from: chebi.owl
has_exact_synonym: transition element
has_obo_namespace: chebi_ontology
has_related_synonym: Uebergangselement
has_related_synonym: Uebergangsmetalle
has_related_synonym: metal de transicion
has_related_synonym: metal de transition
has_related_synonym: metales de transicion
has_related_synonym: metaux de transition
has_related_synonym: transition element
has_related_synonym: transition elements
has_related_synonym: transition metal
has_related_synonym: transition metals
id: CHEBI:27081
in_subset: 3 STAR

trehalose
type: Class
subclass of: hexopyranosyl hexopyranoside
definition: A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1
inchikey: HDTRYLNUVZCQOY-MFAKQEFJSA-N
mass: 342.29650
monoisotopicmass: 342.116
has_obo_namespace: chebi_ontology
id: CHEBI:27082
in_subset: 3 STAR

tricarboxylic acid trianion
type: Class
subclass of: carboxylic acid anion
subclass of: CHEBI_35753
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tricarboxylate
has_related_synonym: tricarboxylates
has_related_synonym: tricarboxylic acid trianions
id: CHEBI:27092
in_subset: 3 STAR

tricarboxylic acid
type: Class
subclass of: CHEBI_33575
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35753
definition: An oxoacid containing three carboxy groups.
imported from: chebi.owl
formula: C3H3O6R
database_cross_reference: Wikipedia:Tricarboxylic_acid
has_obo_namespace: chebi_ontology
has_related_synonym: Tricarbonsaeure
has_related_synonym: Trikarbonsaeure
has_related_synonym: tricarboxylic acids
id: CHEBI:27093
in_subset: 3 STAR

trichlorophenol
type: Class
subclass of: trichlorophenols
definition: Any one of the six possible isomers of trichlorophenol.
imported from: chebi.owl
database_cross_reference: Wikipedia:Trichlorophenol
has_obo_namespace: chebi_ontology
id: CHEBI:27102
in_subset: 3 STAR

trihydroxybenzoic acid
type: Class
subclass of: hydroxybenzoic acid
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: trihydroxybenzoic acids
id: CHEBI:27115
in_subset: 3 STAR

trimethylxanthine
type: Class
subclass of: methylxanthine
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: trimethylxanthines
id: CHEBI:27134
in_subset: 3 STAR

triol
type: Class
subclass of: polyol
definition: A chemical compound containing three hydroxy groups.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: triols
id: CHEBI:27136
in_subset: 3 STAR

N,N-dimethylethanolamine
type: Class
subclass of: amino alcohol
subclass of: CHEBI_32876
definition: A tertiary amine that is ethanolamine having two N-methyl substituents.
imported from: chebi.owl
formula: C4H11NO
inchi: InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
inchikey: UEEJHVSXFDXPFK-UHFFFAOYSA-N
mass: 89.13620
monoisotopicmass: 89.084
smiles: CN(C)CCO
database_cross_reference: Beilstein:1209235
database_cross_reference: CAS:108-01-0
database_cross_reference: Drug_Central:787
database_cross_reference: HMDB:HMDB0032231
database_cross_reference: PMID:10930630
database_cross_reference: PMID:112632
database_cross_reference: PMID:150413
database_cross_reference: PMID:15675889
database_cross_reference: PMID:17300230
database_cross_reference: PMID:22300295
database_cross_reference: PMID:251230
database_cross_reference: PMID:3173167
database_cross_reference: PMID:3361965
database_cross_reference: PMID:6099712
database_cross_reference: PMID:6106283
database_cross_reference: PMID:6679337
database_cross_reference: PMID:6694079
database_cross_reference: PMID:7020434
database_cross_reference: PMID:830732
database_cross_reference: PMID:850128
database_cross_reference: PMID:913228
database_cross_reference: Reaxys:1209235
database_cross_reference: Wikipedia:Dimethylethanolamine
has_exact_synonym: 2-(dimethylamino)ethanol
has_exact_synonym: N,N-Dimethylethanolamine
has_exact_synonym: N,N-dimethylethanolamine
has_obo_namespace: chebi_ontology
has_related_synonym: (2-Hydroxyethyl)dimethylamine
has_related_synonym: 2-(Dimethylamino)-1-ethanol
has_related_synonym: 2-(N,N-Dimethylamino)ethanol
has_related_synonym: 2-Dimethylaminoethanol
has_related_synonym: DMAE
has_related_synonym: DMEA
has_related_synonym: Deanol
has_related_synonym: Dimethyl(2-hydroxyethyl)amine
has_related_synonym: Dimethyl(hydroxyethyl)amine
has_related_synonym: Dimethylaethanolamin
has_related_synonym: Dimethylaminoaethanol
has_related_synonym: Dimethylethanolamine
has_related_synonym: Dimethylmonoethanolamine
has_related_synonym: N,N-Dimethyl-2-aminoethanol
has_related_synonym: N,N-Dimethyl-2-hydroxyethylamine
has_related_synonym: N,N-Dimethyl-N-(2-hydroxyethyl)amine
has_related_synonym: N,N-Dimethyl-N-(beta-hydroxyethyl)amine
has_related_synonym: N,N-Dimethylaminoethanol
has_related_synonym: N-(2-Hydroxyethyl)dimethylamine
has_related_synonym: N-Dimethylaminoethanol
has_related_synonym: Norcholine
has_related_synonym: Propamine A
has_related_synonym: beta-Dimethylaminoethyl alcohol
has_related_synonym: beta-Hydroxyethyldimethylamine
id: CHEBI:271436
in_subset: 3 STAR

trisaccharide
type: Class
subclass of: CHEBI_50699
imported from: chebi.owl
database_cross_reference: Wikipedia:Trisaccharide
has_obo_namespace: chebi_ontology
has_related_synonym: trisaccharides
id: CHEBI:27150
in_subset: 3 STAR

monoatomic trication
type: Class
subclass of: monoatomic polycation
subclass of: CHEBI_36915
imported from: chebi.owl
mass: 0.00000
smiles: [*+3]
has_obo_namespace: chebi_ontology
has_related_synonym: monoatomic trications
has_related_synonym: trivalent inorganic cations
id: CHEBI:27153
in_subset: 3 STAR

tryptophan derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: tryptophan
definition: An amino acid derivative resulting from reaction of tryptophan at the amino group or the carboxy group, or from the replacement of any hydrogen of tryptophan by a heteroatom. The definition normally excludes peptides containing tryptophan residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: tryptophan derivatives
id: CHEBI:27164
in_subset: 3 STAR

organic heterobicyclic compound
type: Class
subclass of: CHEBI_33672
subclass of: CHEBI_38166
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: heterobicyclic compounds
has_related_synonym: organic heterobicyclic compounds
id: CHEBI:27171
in_subset: 3 STAR

tyramines
type: Class
subclass of: CHEBI_33853
subclass of: CHEBI_64365
definition: Aralkylamino compounds which contain a tyramine skeleton.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:27175
in_subset: 3 STAR

L-tyrosine derivative
type: Class
subclass of: CHEBI_62761
subclass of: CHEBI_83811
subclass of: CHEBI_84144
subclass of: Restriction
  on property: has functional parent
  some values from: L-tyrosine
definition: A proteinogenic amino acid derivative resulting from reaction of L-tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-tyrosine by a heteroatom.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: L-tyrosine derivatives
id: CHEBI:27177
in_subset: 3 STAR

unsaturated fatty acid
type: Class
subclass of: CHEBI_35366
subclass of: Restriction
  on property: is conjugate acid of
  some values from: unsaturated fatty acid anion
definition: Any fatty acid containing at least one C=C or C#C bond.
imported from: chebi.owl
database_cross_reference: LIPID_MAPS_class:LMFA0103
database_cross_reference: PMID:5322381
has_obo_namespace: chebi_ontology
has_related_synonym: alkene acid
has_related_synonym: olefinic acid
has_related_synonym: unsaturated fatty acids
id: CHEBI:27208
in_subset: 3 STAR

uric acid
type: Class
subclass of: oxopurine
subclass of: Restriction
  on property: is conjugate acid of
  some values from: urate(1-)
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_46818
definition: An oxopurine that is the final oxidation product of purine metabolism.
imported from: chebi.owl
formula: C5H4N4O3
mass: 168.11042
database_cross_reference: HMDB:HMDB0000289
database_cross_reference: Wikipedia:Uric_acid
has_obo_namespace: chebi_ontology
has_related_synonym: uric acids
id: CHEBI:27226
in_subset: 3 STAR

uridine 5'-phosphate
type: Class
subclass of: uridine phosphate
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: uridine 5'-phosphates
id: CHEBI:27232
in_subset: 3 STAR

uridine phosphate
type: Class
subclass of: nucleoside phosphate
subclass of: uridines
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: uridine phosphates
id: CHEBI:27237
in_subset: 3 STAR

uridin-5-yloxyacetic acid
type: Class
subclass of: monocarboxylic acid
subclass of: uridines
definition: A derivative of uridine, bearing an additional carboxymethoxy substituent at position 5 on the uracil ring.
imported from: chebi.owl
formula: C11H14N2O9
inchi: InChI=1S/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1
inchikey: RVCNQQGZJWVLIP-VPCXQMTMSA-N
mass: 318.23690
monoisotopicmass: 318.070
database_cross_reference: CAS:28144-25-4
database_cross_reference: Reaxys:848581
has_exact_synonym: 5-(carboxymethoxy)uridine
has_obo_namespace: chebi_ontology
has_related_synonym: Uridine-5-oxyacetic acid
has_related_synonym: o(5)u
id: CHEBI:27240
in_subset: 3 STAR

methyl uridin-5-yloxyacetate
type: Class
subclass of: methyl ester
subclass of: uridines
definition: A methyl ester that is uridine which is substituted at position 5 on the uracil ring by a methoxycarbonylmethoxy group.
imported from: chebi.owl
formula: C12H16N2O9
inchi: InChI=1S/C12H16N2O9/c1-21-7(16)4-22-5-2-14(12(20)13-10(5)19)11-9(18)8(17)6(3-15)23-11/h2,6,8-9,11,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1
inchikey: WZRYXYRWFAPPBJ-PNHWDRBUSA-N
mass: 332.26340
monoisotopicmass: 332.086
database_cross_reference: CAS:66536-81-0
database_cross_reference: Reaxys:854845
has_exact_synonym: 5-(2-methoxy-2-oxoethoxy)uridine
has_obo_namespace: chebi_ontology
has_related_synonym: 5-methoxycarbonylmethoxyuridine
has_related_synonym: Methyluridine-5-oxyacetic acid
has_related_synonym: mv
has_related_synonym: uridine-5-oxyacetic acid methyl ester
id: CHEBI:27241
in_subset: 3 STAR

uridines
type: Class
subclass of: CHEBI_39446
subclass of: Restriction
  on property: has functional parent
  some values from: uracil
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:27242
in_subset: 3 STAR

urocanate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: urocanic acid
definition: An monocarboxylic acid anion that is the conjugate base of urocanic acid.
imported from: chebi.owl
formula: C6H5N2O2
inchi: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1
inchikey: LOIYMIARKYCTBW-UHFFFAOYSA-M
mass: 137.11618
monoisotopicmass: 137.035
smiles: [H]C(=C([H])c1c[nH]cn1)C([O-])=O
database_cross_reference: ECMDB:ECMDB21396
database_cross_reference: KEGG:C00785
database_cross_reference: MetaCyc:UROCANATE
has_exact_synonym: 3-(1H-imidazol-4-yl)prop-2-enoate
has_exact_synonym: urocanate
has_obo_namespace: chebi_ontology
id: CHEBI:27247
in_subset: 3 STAR

urocanic acid
type: Class
subclass of: imidazoles
subclass of: CHEBI_79020
subclass of: Restriction
  on property: is conjugate acid of
  some values from: urocanate
definition: An alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine.
imported from: chebi.owl
formula: C6H6N2O2
inchi: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
inchikey: LOIYMIARKYCTBW-UHFFFAOYSA-N
mass: 138.12412
monoisotopicmass: 138.043
smiles: [H]C(=C([H])c1c[nH]cn1)C(O)=O
database_cross_reference: Beilstein:8128219
database_cross_reference: CAS:104-98-3
database_cross_reference: ECMDB:ECMDB21396
database_cross_reference: HMDB:HMDB0000301
database_cross_reference: MetaCyc:UROCANATE
database_cross_reference: PDBeChem:URO
database_cross_reference: PMID:11669511
database_cross_reference: PMID:24397532
database_cross_reference: PMID:24627570
database_cross_reference: Reaxys:8128219
database_cross_reference: Wikipedia:Urocanic_acid
has_exact_synonym: 3-(1H-imidazol-4-yl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(1H-imidazol-4-yl)-2-propenoic acid
has_related_synonym: 3-imidazol-4-ylacrylic acid
id: CHEBI:27248
in_subset: 3 STAR

uronic acid
type: Class
subclass of: carbohydrate
subclass of: monocarboxylic acid
subclass of: CHEBI_33720
subclass of: CHEBI_35381
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_33549
definition: A carbohydrate acid formally derived by oxidation to a carboxy group of the terminal -CH2OH group of any aldose or ketose.
imported from: chebi.owl
has_exact_synonym: uronic acid
has_obo_namespace: chebi_ontology
has_related_synonym: uronic acids
id: CHEBI:27252
in_subset: 3 STAR

valine
type: Class
subclass of: branched-chain amino acid
subclass of: CHEBI_33704
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
inchikey: KZSNJWFQEVHDMF-UHFFFAOYSA-N
mass: 117.14638
monoisotopicmass: 117.079
smiles: CC(C)C(N)C(O)=O
database_cross_reference: Beilstein:506689
database_cross_reference: CAS:516-06-3
database_cross_reference: Gmelin:49877
database_cross_reference: KEGG:C16436
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:506689
database_cross_reference: Wikipedia:Valine
has_exact_synonym: valine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-3-methylbutanoic acid
has_related_synonym: DL-valine
has_related_synonym: Hval
has_related_synonym: Valin
has_related_synonym: valina
id: CHEBI:27266
in_subset: 3 STAR

valine derivative
type: Class
subclass of: CHEBI_83821
subclass of: Restriction
  on property: has functional parent
  some values from: valine
definition: An amino acid derivative resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of valine by a heteroatom. The definition normally excludes peptides containing valine residues.
imported from: chebi.owl
has_obo_namespace: chebi_ontology
id: CHEBI:27267
in_subset: 3 STAR

vanadium molecular entity
type: Class
subclass of: CHEBI_33746
imported from: chebi.owl
has_exact_synonym: vanadium molecular entity
has_obo_namespace: chebi_ontology
has_related_synonym: vanadium compounds
has_related_synonym: vanadium molecular entities
id: CHEBI:27275
in_subset: 3 STAR

very long-chain fatty acid
type: Class
subclass of: CHEBI_35366
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_58950
definition: A fatty acid which has a chain length greater than C22.
imported from: chebi.owl
formula: CH2OR
monoisotopicmass: 30.011
smiles: OC([*])=O
database_cross_reference: LIPID_MAPS_instance:LMFA01010025
has_obo_namespace: chebi_ontology
has_related_synonym: VLCFA
has_related_synonym: VLCFAs
has_related_synonym: higher fatty acid
has_related_synonym: very long-chain fatty acids
id: CHEBI:27283
in_subset: 3 STAR

violaxanthin
type: Class
subclass of: CHEBI_35307
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An epoxycarotenol that is 5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene substituted by hydroxy groups at positions 3 and 3'. It is the naturally occurring xanthophyll pigment found in a variety of plants.
imported from: chebi.owl
formula: C40H56O4
has_obo_namespace: chebi_ontology
id: CHEBI:27295
in_subset: 3 STAR

vitamin B6
type: Class
subclass of: pyridines
imported from: chebi.owl
has_exact_synonym: Vitamin B6
has_obo_namespace: chebi_ontology
has_related_synonym: vitamin B-6
has_related_synonym: vitamina B6
has_related_synonym: vitamine B6
id: CHEBI:27306
in_subset: 3 STAR

xanthophyll
type: Class
subclass of: carotenoid
definition: A subclass of carotenoids consisting of the oxygenated carotenes.
imported from: chebi.owl
database_cross_reference: DrugBank:DB00137
has_exact_synonym: xanthophylls
has_obo_namespace: chebi_ontology
has_related_synonym: xanthophylls
id: CHEBI:27325
in_subset: 3 STAR

xylene
type: Class
subclass of: volatile organic compound
subclass of: CHEBI_38975
imported from: chebi.owl
formula: C8H10
database_cross_reference: CAS:1330-20-7
database_cross_reference: KEGG:C19551
database_cross_reference: Wikipedia:Xylene
has_exact_synonym: xylene
has_obo_namespace: chebi_ontology
has_related_synonym: Dimethylbenzol
has_related_synonym: Xylol
has_related_synonym: Xylole
has_related_synonym: dimethylbenzene
has_related_synonym: methyl toluene
has_related_synonym: methyltoluene
has_related_synonym: xileno
has_related_synonym: xilenos
has_related_synonym: xylenes
id: CHEBI:27338
in_subset: 3 STAR

xyloside
type: Class
subclass of: CHEBI_35312
imported from: chebi.owl
has_exact_synonym: xyloside
has_obo_namespace: chebi_ontology
has_related_synonym: xylosides
id: CHEBI:27350
in_subset: 3 STAR

O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester
type: Class
subclass of: methyl ester
subclass of: CHEBI_37332
subclass of: CHEBI_37735
definition: The O-hydroxy(phenyl)phosphinoyl derivative of ecgonine methyl ester.
imported from: chebi.owl
formula: C16H22NO5P
inchi: InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
inchikey: WJTKWTJTOSZMKO-PMOUVXMZSA-N
mass: 339.32330
monoisotopicmass: 339.124
has_alternative_id: CHEBI:45902
database_cross_reference: Beilstein:7443069
database_cross_reference: DrugBank:DB08618
database_cross_reference: PDB:2AJX
database_cross_reference: PDBeChem:TGN
database_cross_reference: PMID:16472740
database_cross_reference: PMID:8575031
database_cross_reference: Reaxys:7443069
has_exact_synonym: methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
has_obo_namespace: chebi_ontology
id: CHEBI:273574
in_subset: 3 STAR

zeta-carotene
type: Class
subclass of: CHEBI_35162
imported from: chebi.owl
formula: C40H60
inchi: InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3
inchikey: BIWLELKAFXRPDE-UHFFFAOYSA-N
mass: 540.90440
monoisotopicmass: 540.470
database_cross_reference: KEGG:C05430
has_exact_synonym: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
has_obo_namespace: chebi_ontology
id: CHEBI:27362
in_subset: 3 STAR

zinc molecular entity
type: Class
subclass of: CHEBI_33673
imported from: chebi.owl
has_obo_namespace: chebi_ontology
has_related_synonym: zinc compounds
has_related_synonym: zinc molecular entities
id: CHEBI:27364
in_subset: 3 STAR

zinc ion
type: Class
subclass of: monoatomic ion
subclass of: zinc molecular entity
imported from: chebi.owl
has_exact_synonym: zinc ion
has_obo_namespace: chebi_ontology
has_related_synonym: zinc ions
id: CHEBI:27365
in_subset: 3 STAR

zwitterion
type: Class
subclass of: CHEBI_51151
subclass of: CHEBI_72695
definition: 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).
imported from: chebi.owl
has_exact_synonym: zwitterion
has_exact_synonym: zwitterions
has_obo_namespace: chebi_ontology
has_related_synonym: compose zwitterionique
has_related_synonym: compuestos zwitterionicos
has_related_synonym: zwitteriones
has_related_synonym: zwitterionic compounds
id: CHEBI:27369
in_subset: 3 STAR

1D-chiro-inositol
type: Class
subclass of: chiro-inositol
subclass of: Restriction
  on property: is enantiomer of
  some values from: 1L-chiro-inositol
definition: Belonging to the inositol family of compounds, D-chiro-inositol (DCI) is an isomer of glucose. It is an important secondary messenger in insulin signal transduction.
imported from: chebi.owl
formula: C6H12O6
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+/m0/s1
inchikey: CDAISMWEOUEBRE-LKPKBOIGSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:19183
has_alternative_id: CHEBI:4200
has_alternative_id: CHEBI:52772
database_cross_reference: KEGG:C06150
has_exact_synonym: 1D-chiro-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-Inositol
has_related_synonym: (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,4/3,5,6-cyclohexanehexol
has_related_synonym: D-Inositol
has_related_synonym: DCI
has_related_synonym: cis-1,2,4-trans-3,5,6-Cyclohexanehexol
id: CHEBI:27372
in_subset: 3 STAR

1L-chiro-inositol
type: Class
subclass of: chiro-inositol
subclass of: Restriction
  on property: is enantiomer of
  some values from: 1D-chiro-inositol
imported from: chebi.owl
formula: C6H12O6
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+/m1/s1
inchikey: CDAISMWEOUEBRE-SHFUYGGZSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:19206
has_alternative_id: CHEBI:6254
database_cross_reference: CAS:551-72-4
database_cross_reference: KEGG:C06151
has_exact_synonym: 1L-chiro-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-Inositol
has_related_synonym: (1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,4/3,5,6-cyclohexanehexol
has_related_synonym: L-Inositol
id: CHEBI:27374
in_subset: 3 STAR

(1->6)-beta-D-glucan
type: Class
subclass of: beta-D-glucan
imported from: chebi.owl
formula: (C6H10O5)nH2O
mass: 0.0
has_alternative_id: CHEBI:18950
has_alternative_id: CHEBI:560
database_cross_reference: KEGG:C02493
has_exact_synonym: (1->6)-beta-D-glucopyranan
has_obo_namespace: chebi_ontology
has_related_synonym: 1,6-beta-D-Glucan
id: CHEBI:27380
in_subset: 3 STAR

tetrachloromethane
type: Class
subclass of: chloromethanes
subclass of: CHEBI_39226
definition: A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups.
imported from: chebi.owl
formula: CCl4
inchi: InChI=1S/CCl4/c2-1(3,4)5
inchikey: VZGDMQKNWNREIO-UHFFFAOYSA-N
mass: 153.82300
monoisotopicmass: 151.875
smiles: ClC(Cl)(Cl)Cl
has_alternative_id: CHEBI:23015
has_alternative_id: CHEBI:3400
database_cross_reference: Beilstein:1098295
database_cross_reference: CAS:56-23-5
database_cross_reference: Drug_Central:3067
database_cross_reference: Gmelin:2347
database_cross_reference: HMDB:HMDB0031330
database_cross_reference: KEGG:C07561
database_cross_reference: LINCS:LSM-37019
database_cross_reference: PMID:24395137
database_cross_reference: PMID:24726765
database_cross_reference: Reaxys:1098295
database_cross_reference: UM-BBD_compID:c0486
database_cross_reference: Wikipedia:Carbon_Tetrachloride
has_exact_synonym: Tetrachloromethane
has_exact_synonym: tetrachloromethane
has_obo_namespace: chebi_ontology
has_related_synonym: CCl4
has_related_synonym: Carbon tetrachloride
has_related_synonym: Kohlenstofftetrachlorid
has_related_synonym: Tetra
has_related_synonym: Tetrachlorkohlenstoff
has_related_synonym: Tetrachlormethan
has_related_synonym: tetrachloridocarbon
id: CHEBI:27385
in_subset: 3 STAR

cinnamic acid
type: Class
subclass of: cinnamic acids
subclass of: chemical entity
subclass of: styrenes
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: cinnamate
definition: A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia.
imported from: chebi.owl
formula: C9H8O2
inchi: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
inchikey: WBYWAXJHAXSJNI-UHFFFAOYSA-N
mass: 148.15862
monoisotopicmass: 148.052
smiles: [H]C(=Cc1ccccc1)C(O)=O
has_alternative_id: CHEBI:23250
has_alternative_id: CHEBI:3710
database_cross_reference: Beilstein:507757
database_cross_reference: CAS:621-82-9
database_cross_reference: Gmelin:328659
database_cross_reference: HMDB:HMDB0000567
database_cross_reference: KEGG:C10438
database_cross_reference: PMID:19238838
database_cross_reference: PMID:24636064
database_cross_reference: PMID:24868863
database_cross_reference: PMID:7628877
database_cross_reference: Reaxys:507757
database_cross_reference: Wikipedia:Cinnamic_acid
has_exact_synonym: 3-phenylprop-2-enoic acid
has_exact_synonym: Cinnamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-phenyl-2-propenoic acid
has_related_synonym: 3-phenylacrylic acid
has_related_synonym: 3-phenylpropenoic acid
has_related_synonym: PhCH=CHCO2H
has_related_synonym: Zimtsaeure
has_related_synonym: benzenepropenoic acid
has_related_synonym: benzylideneacetic acid
has_related_synonym: beta-phenylacrylic acid
has_related_synonym: phenylacrylic acid
id: CHEBI:27386
in_subset: 3 STAR

3-Acetyl-6-methoxybenzaldehyde
type: Class
subclass of: benzaldehydes
imported from: chebi.owl
formula: C10H10O3
inchi: InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3
inchikey: WGQVKYPDHREEJU-UHFFFAOYSA-N
mass: 178.185
monoisotopicmass: 178.063
smiles: COc1ccc(cc1C=O)C(C)=O
has_alternative_id: CHEBI:1443
has_alternative_id: CHEBI:19953
database_cross_reference: CAS:531-99-7
database_cross_reference: KEGG:C10667
database_cross_reference: KNApSAcK:C00000171
has_exact_synonym: 3-Acetyl-6-methoxybenzaldehyde
has_exact_synonym: 3-acetyl-6-methoxybenzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:27396
in_subset: 1 STAR

kinetin
type: Class
subclass of: 6-aminopurines
subclass of: furans
definition: A member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group.
imported from: chebi.owl
formula: C10H9N5O
inchi: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
inchikey: QANMHLXAZMSUEX-UHFFFAOYSA-N
mass: 215.21140
monoisotopicmass: 215.081
smiles: C(Nc1ncnc2nc[nH]c12)c1ccco1
has_alternative_id: CHEBI:10584
has_alternative_id: CHEBI:24987
has_alternative_id: CHEBI:43130
database_cross_reference: CAS:525-79-1
database_cross_reference: Drug_Central:3976
database_cross_reference: HMDB:HMDB0012245
database_cross_reference: KEGG:C08272
database_cross_reference: KNApSAcK:C00001504
database_cross_reference: LINCS:LSM-5740
database_cross_reference: MetaCyc:CPD-4609
database_cross_reference: PDBeChem:H35
database_cross_reference: PMID:23143313
database_cross_reference: PMID:23179712
database_cross_reference: PMID:23963070
database_cross_reference: Reaxys:21703
database_cross_reference: Wikipedia:Kinetin
has_exact_synonym: N-(furan-2-ylmethyl)-7H-purin-6-amine
has_exact_synonym: kinetin
has_obo_namespace: chebi_ontology
has_related_synonym: 6-(furfurylamino)purine
has_related_synonym: 6-furfuryladenine
has_related_synonym: N(6)-(furfurylamino)purine
has_related_synonym: N(6)-furfuryladenine
has_related_synonym: N-furfuryladenine
id: CHEBI:27407
in_subset: 3 STAR

2-deoxy-D-galactose
type: Class
subclass of: deoxygalactose
subclass of: Restriction
  on property: has functional parent
  some values from: D-galactose
subclass of: Restriction
  on property: has functional parent
  some values from: aldehydo-D-galactose
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1
inchikey: VRYALKFFQXWPIH-HSUXUTPPSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:1076
has_alternative_id: CHEBI:19552
database_cross_reference: CAS:1949-89-9
database_cross_reference: KEGG:C02781
database_cross_reference: PDBeChem:2DG
has_exact_synonym: 2-Deoxy-D-galactose
has_exact_synonym: 2-deoxy-D-lyxo-hexose
has_obo_namespace: chebi_ontology
id: CHEBI:27411
in_subset: 3 STAR

gentamycin C1
type: Class
subclass of: gentamycin C
imported from: chebi.owl
formula: C21H43N5O7
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
inchikey: CEAZRRDELHUEMR-URQXQFDESA-N
mass: 477.59562
monoisotopicmass: 477.316
has_alternative_id: CHEBI:24209
has_alternative_id: CHEBI:5309
database_cross_reference: CAS:25876-10-2
database_cross_reference: KEGG:C07656
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin C1
has_related_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
id: CHEBI:27412
in_subset: 3 STAR

N-acetyl-alpha-D-glucosaminide
type: Class
subclass of: N-acetyl-D-glucosaminide
definition: Any N-acetyl-D-glucosaminide having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.19990
monoisotopicmass: 220.082
has_alternative_id: CHEBI:21574
has_alternative_id: CHEBI:7164
database_cross_reference: KEGG:C04019
has_exact_synonym: N-Acetyl-alpha-D-glucosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-alpha-D-glucosaminides
id: CHEBI:27425
in_subset: 3 STAR

o-tolualdehyde
type: Class
subclass of: tolualdehyde
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A tolualdehyde compound with the methyl substituent at the 2-position.
imported from: chebi.owl
formula: C8H8O
inchi: InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
inchikey: BTFQKIATRPGRBS-UHFFFAOYSA-N
mass: 120.14850
monoisotopicmass: 120.058
smiles: Cc1ccccc1C=O
has_alternative_id: CHEBI:1197
has_alternative_id: CHEBI:19689
database_cross_reference: Beilstein:605841
database_cross_reference: CAS:529-20-4
database_cross_reference: Gmelin:3304
database_cross_reference: HMDB:HMDB0029636
database_cross_reference: KEGG:C07214
database_cross_reference: PMID:20016999
database_cross_reference: PMID:24312872
database_cross_reference: Reaxys:605841
has_exact_synonym: 2-methylbenzaldehyde
has_exact_synonym: o-Tolualdehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Formyltoluene
has_related_synonym: 2-Methylbenzaldehyde
has_related_synonym: 2-Tolualdehyde
has_related_synonym: o-Methylbenazldehyde
has_related_synonym: o-Toluic aldehyde
has_related_synonym: o-Toluylaldehyde
has_related_synonym: o-Tolylaldehyde
id: CHEBI:27434
in_subset: 3 STAR

3-methoxyanthranilic acid
type: Class
subclass of: aminobenzoic acid
subclass of: benzoic acids
subclass of: Restriction
  on property: has functional parent
  some values from: anthranilic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 3-methoxyanthranilate
definition: An aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine.
imported from: chebi.owl
formula: C8H9NO3
inchi: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
inchikey: SXOPCLUOUFQBJV-UHFFFAOYSA-N
mass: 167.16200
monoisotopicmass: 167.058
smiles: COc1cccc(C(O)=O)c1N
has_alternative_id: CHEBI:1578
database_cross_reference: Beilstein:1450812
database_cross_reference: KEGG:C05831
database_cross_reference: PMID:9660093
database_cross_reference: Reaxys:1450812
has_exact_synonym: 2-amino-3-methoxybenzoic acid
has_exact_synonym: 3-Methoxyanthranilic acid
has_obo_namespace: chebi_ontology
id: CHEBI:27440
in_subset: 3 STAR

beta-D-fucose
type: Class
subclass of: D-fucopyranose
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_42589
definition: A D-fucopyranose with a beta-configuration at the anomeric position.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1
inchikey: SHZGCJCMOBCMKK-FPRJBGLDSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:10376
has_alternative_id: CHEBI:22769
has_alternative_id: CHEBI:42380
database_cross_reference: Beilstein:1617037
database_cross_reference: DrugBank:DB04062
database_cross_reference: HMDB:HMDB0003081
database_cross_reference: KEGG:C02095
database_cross_reference: MetaCyc:CPD-13293
database_cross_reference: PDBeChem:FCB
database_cross_reference: PMID:6812077
database_cross_reference: Reaxys:1617037
has_exact_synonym: 6-deoxy-beta-D-galactopyranose
has_exact_synonym: BETA-D-FUCOSE
has_exact_synonym: beta-D-Fucose
has_exact_synonym: beta-D-fucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: beta-D-Fuc
id: CHEBI:27442
in_subset: 3 STAR

phenoxymethylpenicillin
type: Class
subclass of: penicillin
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51355
definition: A penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain.
imported from: chebi.owl
formula: C16H18N2O5S
inchi: InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
inchikey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
mass: 350.39000
monoisotopicmass: 350.094
has_alternative_id: CHEBI:25868
has_alternative_id: CHEBI:44947
has_alternative_id: CHEBI:7966
database_cross_reference: Beilstein:96259
database_cross_reference: CAS:87-08-1
database_cross_reference: DrugBank:DB00417
database_cross_reference: Drug_Central:2083
database_cross_reference: KEGG:C08126
database_cross_reference: KEGG:D05411
database_cross_reference: PDBeChem:PNV
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12569987
database_cross_reference: PMID:13377278
database_cross_reference: PMID:14687482
database_cross_reference: PMID:16033609
database_cross_reference: PMID:19357666
database_cross_reference: PMID:19496253
database_cross_reference: PMID:21148688
database_cross_reference: PMID:22763423
database_cross_reference: PMID:23732051
database_cross_reference: PMID:26986755
database_cross_reference: PMID:27731424
database_cross_reference: PMID:8566082
database_cross_reference: Reaxys:96259
database_cross_reference: Wikipedia:Phenoxymethylpenicillin
has_exact_synonym: 2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid
has_exact_synonym: 3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID
has_related_synonym: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_related_synonym: 6-phenoxyacetamidopenicillanic acid
has_related_synonym: Fenospen
has_related_synonym: Oracillin
has_related_synonym: PV
has_related_synonym: Penicillin V
has_related_synonym: V-Cillin
has_related_synonym: fenoximetilpenicilina
has_related_synonym: penicillin phenoxymethyl
has_related_synonym: phenoxomethylpenicillin
has_related_synonym: phenoxymethylenepenicillinic acid
has_related_synonym: phenoxymethylpenicillin
has_related_synonym: phenoxymethylpenicilline
has_related_synonym: phenoxymethylpenicillinum
id: CHEBI:27446
in_subset: 3 STAR

lutein 5,6-epoxide
type: Class
subclass of: CHEBI_35307
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: lutein
definition: An epoxycarotenol derivative of lutein.
imported from: chebi.owl
formula: C40H56O3
inchikey: DYUUPIKEWLHQGQ-FJOIUHRLSA-N
mass: 584.87084
monoisotopicmass: 584.423
has_alternative_id: CHEBI:25085
has_alternative_id: CHEBI:6577
database_cross_reference: Beilstein:101209
database_cross_reference: CAS:28368-08-3
database_cross_reference: HMDB:HMDB0041590
database_cross_reference: KEGG:C08602
database_cross_reference: KNApSAcK:C00003777
database_cross_reference: LIPID_MAPS_instance:LMPR01070275
database_cross_reference: PMID:17384157
database_cross_reference: PMID:19060099
database_cross_reference: PMID:20814906
database_cross_reference: Reaxys:101209
has_exact_synonym: (3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol
has_exact_synonym: Lutein 5,6-epoxide
has_obo_namespace: chebi_ontology
id: CHEBI:27448
in_subset: 3 STAR

3-keto-beta-D-galactose
type: Class
subclass of: ketohexose
imported from: chebi.owl
formula: C6H10O6
inchi: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1
inchikey: APIQNBNBIICCON-FKMSRSAHSA-N
mass: 178.14000
monoisotopicmass: 178.048
smiles: OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O
has_alternative_id: CHEBI:1566
has_alternative_id: CHEBI:20095
database_cross_reference: KEGG:C05394
has_exact_synonym: 3-Keto-beta-D-galactose
has_exact_synonym: 3-keto-beta-D-galactose
has_exact_synonym: beta-D-xylo-hexopyranos-3-ulose
has_obo_namespace: chebi_ontology
id: CHEBI:27453
in_subset: 3 STAR

N-glycoloyl-D-glucosamine
type: Class
subclass of: N-glycoloylglucosamine
definition: An N-glycoloylglucosamine of D configuration.
imported from: chebi.owl
formula: C8H15NO7
inchi: InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1
inchikey: KSWRTSFNOKOHBE-ZQLGFOCFSA-N
mass: 237.20724
monoisotopicmass: 237.085
has_alternative_id: CHEBI:21721
has_alternative_id: CHEBI:7287
database_cross_reference: KEGG:C03146
has_exact_synonym: 2-deoxy-2-glycoloylamino-D-glucopyranose
has_exact_synonym: 2-deoxy-2-glycoloylamino-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: N-Glycolyl-D-glucosamine
id: CHEBI:27459
in_subset: 3 STAR

N-desulfoheparin
type: Class
subclass of: heparins
imported from: chebi.owl
formula: (C12H19NO17S2)n
has_alternative_id: CHEBI:21699
has_alternative_id: CHEBI:7264
database_cross_reference: KEGG:C02440
has_exact_synonym: N-Desulfoheparin
has_exact_synonym: N-desulfoheparin
has_obo_namespace: chebi_ontology
has_related_synonym: Heparamine
has_related_synonym: heparamine
id: CHEBI:27464
in_subset: 1 STAR

N-acetyl-D-glucosamine 1,6-bisphosphate
type: Class
subclass of: N-acyl-D-glucosamine 1,6-bisphosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-glucosamine
imported from: chebi.owl
formula: C8H17NO12P2
inchi: InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1
inchikey: WBYIPZVSBSKNQR-RTRLPJTCSA-N
mass: 381.16764
monoisotopicmass: 381.023
has_alternative_id: CHEBI:21518
has_alternative_id: CHEBI:7124
database_cross_reference: KEGG:C04461
has_exact_synonym: 2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)
has_exact_synonym: N-Acetyl-D-glucosamine 1,6-bisphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acetyl-alpha-D-glucosamine 1,6-bisphosphate
id: CHEBI:27465
in_subset: 3 STAR

2-dehydro-D-gluconic acid
type: Class
subclass of: CHEBI_66938
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33198
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-dehydro-D-gluconate
definition: A ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group.
imported from: chebi.owl
formula: C6H10O7
inchi: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1
inchikey: VBUYCZFBVCCYFD-JJYYJPOSSA-N
mass: 194.13940
monoisotopicmass: 194.043
smiles: OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O
has_alternative_id: CHEBI:1180
has_alternative_id: CHEBI:19669
database_cross_reference: CAS:669-90-9
database_cross_reference: KEGG:C06473
database_cross_reference: PMID:1106345
database_cross_reference: PMID:14325279
database_cross_reference: PMID:24572278
database_cross_reference: Reaxys:1726797
has_exact_synonym: 2-Dehydro-D-gluconic acid
has_exact_synonym: D-arabino-hex-2-ulosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Dehydro-D-gluconate
has_related_synonym: 2-Keto-D-gluconic acid
has_related_synonym: 2-Oxogluconic acid
has_related_synonym: 2-ketogluconic acid
id: CHEBI:27469
in_subset: 3 STAR

folic acid
type: Class
subclass of: CHEBI_37445
subclass of: CHEBI_51569
definition: An N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation.
imported from: chebi.owl
formula: C19H19N7O6
inchi: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
inchikey: OVBPIULPVIDEAO-LBPRGKRZSA-N
mass: 441.39750
monoisotopicmass: 441.140
has_alternative_id: CHEBI:24075
has_alternative_id: CHEBI:42610
has_alternative_id: CHEBI:5140
has_alternative_id: CHEBI:569217
database_cross_reference: Beilstein:100781
database_cross_reference: CAS:59-30-3
database_cross_reference: DrugBank:DB00158
database_cross_reference: Drug_Central:1231
database_cross_reference: KEGG:C00504
database_cross_reference: KEGG:D00070
database_cross_reference: KNApSAcK:C00001539
database_cross_reference: LINCS:LSM-5355
database_cross_reference: MetaCyc:CPD-12826
database_cross_reference: PDBeChem:FOL
database_cross_reference: PMID:11261364
database_cross_reference: PMID:11451208
database_cross_reference: PMID:14387833
database_cross_reference: PMID:15754725
database_cross_reference: PMID:17784727
database_cross_reference: PMID:18788725
database_cross_reference: PMID:19355913
database_cross_reference: PMID:24650098
database_cross_reference: PMID:9040515
database_cross_reference: Reaxys:100781
database_cross_reference: Wikipedia:Folic_Acid
has_exact_synonym: FOLIC ACID
has_exact_synonym: Folic acid
has_exact_synonym: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Folate
has_related_synonym: Folsaeure
has_related_synonym: N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid
has_related_synonym: N-pteroyl-L-glutamic acid
has_related_synonym: PGA
has_related_synonym: PteGlu
has_related_synonym: Pteroylglutamic acid
has_related_synonym: pteroyl-L-glutamic acid
has_related_synonym: pteroyl-L-monoglutamic acid
has_related_synonym: vitamin Bc
has_related_synonym: vitamin M
id: CHEBI:27470
in_subset: 3 STAR

beta-D-ribopyranose
type: Class
subclass of: CHEBI_47006
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_47012
definition: A D-ribopyranose with a beta-configuration at the anomeric position.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1
inchikey: SRBFZHDQGSBBOR-TXICZTDVSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O
has_alternative_id: CHEBI:10410
has_alternative_id: CHEBI:22812
has_alternative_id: CHEBI:45396
database_cross_reference: Beilstein:1722186
database_cross_reference: CAS:7296-60-8
database_cross_reference: DrugBank:DB04286
database_cross_reference: Gmelin:746556
database_cross_reference: KEGG:C08353
database_cross_reference: PDBeChem:RIP
database_cross_reference: Reaxys:1722186
has_exact_synonym: beta-D-Ribopyranose
has_exact_synonym: beta-D-ribopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: RIBOSE(PYRANOSE FORM)
has_related_synonym: Ribose
id: CHEBI:27476
in_subset: 3 STAR

D-valine
type: Class
subclass of: D-alpha-amino acid
subclass of: valine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-valine
definition: The D-enantiomer of valine.
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
inchikey: KZSNJWFQEVHDMF-SCSAIBSYSA-N
mass: 117.14638
monoisotopicmass: 117.079
smiles: CC(C)[C@@H](N)C(O)=O
has_alternative_id: CHEBI:21112
has_alternative_id: CHEBI:4261
database_cross_reference: Beilstein:1721135
database_cross_reference: CAS:640-68-6
database_cross_reference: Gmelin:82413
database_cross_reference: KEGG:C06417
database_cross_reference: MetaCyc:CPD-3642
database_cross_reference: PDBeChem:DVA
database_cross_reference: PMID:13465080
database_cross_reference: PMID:23085840
database_cross_reference: PMID:236834
database_cross_reference: PMID:7118128
database_cross_reference: Reaxys:1721135
has_exact_synonym: D-Valine
has_exact_synonym: D-valine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-methylbutanoic acid
has_related_synonym: (R)-2-Amino-3-methylbutyric acid
has_related_synonym: (R)-valine
has_related_synonym: D-Valin
has_related_synonym: DVA
id: CHEBI:27477
in_subset: 3 STAR

quinidine D-gluconate
type: Class
subclass of: D-gluconate adduct
subclass of: Restriction
  on property: has functional parent
  some values from: quinidine
imported from: chebi.owl
formula: C26H36N2O9
inchi: InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1
inchikey: XHKUDCCTVQUHJQ-LCYSNFERSA-N
mass: 520.57200
monoisotopicmass: 520.242
has_alternative_id: CHEBI:26495
has_alternative_id: CHEBI:8720
database_cross_reference: Beilstein:6113959
database_cross_reference: CAS:7054-25-3
database_cross_reference: KEGG:D00642
has_exact_synonym: (9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)
has_obo_namespace: chebi_ontology
has_related_synonym: Quinidine gluconate
id: CHEBI:27502
in_subset: 3 STAR

aldehydo-D-mannosamine
type: Class
subclass of: CHEBI_62324
definition: A D-mannosamine in open-chain aldehydo-form.
imported from: chebi.owl
formula: C6H13NO5
inchi: InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1
inchikey: FZHXIRIBWMQPQF-KVTDHHQDSA-N
mass: 179.17110
monoisotopicmass: 179.079
has_alternative_id: CHEBI:21055
has_alternative_id: CHEBI:4207
database_cross_reference: CAS:14307-02-9
database_cross_reference: CAS:2636-92-2
database_cross_reference: PMID:12596851
database_cross_reference: PMID:16076127
database_cross_reference: PMID:19309147
database_cross_reference: PMID:20096904
database_cross_reference: Reaxys:1724601
has_exact_synonym: 2-amino-2-deoxy-D-mannose
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-2-deoxy-D-mannose
has_related_synonym: 2-amino-2-deoxymannose
has_related_synonym: D-(+)-Mannosamine
has_related_synonym: D-ManN
has_related_synonym: D-Mannosamine
has_related_synonym: Manosamine
id: CHEBI:27503
in_subset: 3 STAR

beta-D-mannoside
type: Class
subclass of: mannoside
imported from: chebi.owl
formula: C6H11O6R
mass: 179.148
monoisotopicmass: 179.056
has_alternative_id: CHEBI:10407
has_alternative_id: CHEBI:22808
database_cross_reference: KEGG:C02478
has_exact_synonym: beta-D-Mannoside
has_obo_namespace: chebi_ontology
has_related_synonym: beta-D-mannosides
id: CHEBI:27507
in_subset: 3 STAR

cinchonine
type: Class
subclass of: (8xi)-cinchonan-9-ol
subclass of: CHEBI_51323
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35933
definition: Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis.
imported from: chebi.owl
formula: C19H22N2O
inchi: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
inchikey: KMPWYEUPVWOPIM-QAMTZSDWSA-N
mass: 294.39080
monoisotopicmass: 294.173
has_alternative_id: CHEBI:23241
has_alternative_id: CHEBI:3704
has_alternative_id: CHEBI:622763
database_cross_reference: Beilstein:89689
database_cross_reference: CAS:118-10-5
database_cross_reference: KEGG:C06528
database_cross_reference: KEGG:D07153
has_exact_synonym: (9S)-cinchonan-9-ol
has_exact_synonym: Cinchonine
has_exact_synonym: cinchonine
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-cinchonine
has_related_synonym: (8R,9S)-cinchonine
has_related_synonym: (9S)-Cinchonan-9-ol
has_related_synonym: (S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
has_related_synonym: D-cinchonine
id: CHEBI:27509
in_subset: 3 STAR

umbelliferone
type: Class
subclass of: CHEBI_37912
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_78295
definition: A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7.
imported from: chebi.owl
formula: C9H6O3
inchi: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
inchikey: ORHBXUUXSCNDEV-UHFFFAOYSA-N
mass: 162.142
monoisotopicmass: 162.032
smiles: C12=CC(=CC=C2C=CC(O1)=O)O
has_alternative_id: CHEBI:27187
has_alternative_id: CHEBI:27188
has_alternative_id: CHEBI:9858
database_cross_reference: Beilstein:127683
database_cross_reference: CAS:93-35-6
database_cross_reference: Gmelin:1220112
database_cross_reference: KEGG:C09315
database_cross_reference: KNApSAcK:C00002503
database_cross_reference: LINCS:LSM-3960
has_exact_synonym: 7-hydroxy-2H-chromen-2-one
has_exact_synonym: Umbelliferone
has_exact_synonym: umbelliferone
has_obo_namespace: chebi_ontology
has_related_synonym: 7-Hydroxycoumarin
has_related_synonym: 7-hydroxy-2H-1-benzopyran-2-one
has_related_synonym: beta-umbelliferone
has_related_synonym: hydrangin
has_related_synonym: skimmetin
id: CHEBI:27510
in_subset: 3 STAR

(1->2)-beta-D-glucan
type: Class
subclass of: beta-D-glucan
imported from: chebi.owl
formula: (C6H10O5)nH2O
mass: 0.0
has_alternative_id: CHEBI:18865
has_alternative_id: CHEBI:510
database_cross_reference: KEGG:C02490
has_exact_synonym: (1->2)-beta-D-glucopyranan
has_obo_namespace: chebi_ontology
has_related_synonym: (1,2-beta-D-glucosyl)n
has_related_synonym: 1,2-beta-D-Glucan
id: CHEBI:27517
in_subset: 3 STAR

beta-D-sedoheptulopyranose
type: Class
subclass of: sedoheptulose
imported from: chebi.owl
formula: C7H14O7
inchi: InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
inchikey: HAIWUXASLYEWLM-BNWJMWRWSA-N
mass: 210.18186
monoisotopicmass: 210.074
has_alternative_id: CHEBI:10411
has_alternative_id: CHEBI:22813
database_cross_reference: CAS:3019-74-7
database_cross_reference: KEGG:C02076
database_cross_reference: KEGG:C08355
database_cross_reference: KNApSAcK:C00001132
has_exact_synonym: beta-D-Sedoheptulopyranose
has_exact_synonym: beta-D-altro-hept-2-ulopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Sedoheptulose
has_related_synonym: D-altro-Heptulose
has_related_synonym: Volemulose
has_related_synonym: beta-D-Sedoheptulose
id: CHEBI:27520
in_subset: 3 STAR

rutinose
type: Class
subclass of: glycosylglucose
definition: A glycosylglucose in which the glycosyl moiety is L-rhamnose linked alpha to C-6 of D-glucose.
imported from: chebi.owl
formula: C12H22O10
inchi: InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1
inchikey: OVVGHDNPYGTYIT-BNXXONSGSA-N
mass: 326.29710
monoisotopicmass: 326.121
has_alternative_id: CHEBI:26586
has_alternative_id: CHEBI:8924
database_cross_reference: CAS:90-74-4
database_cross_reference: KEGG:C08247
database_cross_reference: KNApSAcK:C00001147
database_cross_reference: PMID:20358178
has_exact_synonym: Rutinose
has_exact_synonym: alpha-L-rhamnopyranosyl-(1->6)-D-glucose
has_exact_synonym: rutinose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose
has_related_synonym: 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose
has_related_synonym: 6-O-alpha-L-rhamnopyranosyl-D-glucose
id: CHEBI:27522
in_subset: 3 STAR

L-cysteine thioether
type: Class
subclass of: organic sulfide
subclass of: CHEBI_47910
definition: Any L-cysteine derivative obtained by conversion of the thiol group into a sulfide.
imported from: chebi.owl
has_alternative_id: CHEBI:23510
has_alternative_id: CHEBI:4051
has_obo_namespace: chebi_ontology
has_related_synonym: L-cysteine thioethers
has_related_synonym: cysteine thioether
id: CHEBI:27532
in_subset: 3 STAR

beta-zeacarotene
type: Class
subclass of: carotenoid beta-end group
subclass of: CHEBI_35163
imported from: chebi.owl
formula: C40H58
inchikey: MICBIPJWKDDGNL-FILYMEKXSA-N
mass: 538.88852
monoisotopicmass: 538.454
has_alternative_id: CHEBI:10449
has_alternative_id: CHEBI:22856
database_cross_reference: Beilstein:2571810
database_cross_reference: KEGG:C05434
database_cross_reference: KNApSAcK:C00022807
database_cross_reference: LIPID_MAPS_instance:LMPR01070259
has_exact_synonym: 7',8'-dihydro-beta,psi-carotene
has_exact_synonym: beta-Zeacarotene
has_obo_namespace: chebi_ontology
id: CHEBI:27533
in_subset: 3 STAR

alpha-D-mannoside
type: Class
subclass of: mannoside
definition: Any mannoside in which the anomeric centre has alpha-configuration.
imported from: chebi.owl
formula: C6H11O6R
mass: 179.148
monoisotopicmass: 179.056
has_alternative_id: CHEBI:10262
has_alternative_id: CHEBI:138012
has_alternative_id: CHEBI:22405
database_cross_reference: KEGG:C02603
has_exact_synonym: alpha-D-Mannoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-mannopyranoside
has_related_synonym: alpha-D-mannopyranosides
has_related_synonym: alpha-D-mannosides
id: CHEBI:27535
in_subset: 3 STAR

3,5-dibromo-4-hydroxybenzoate
type: Class
subclass of: monohydroxybenzoate
subclass of: Restriction
  on property: has functional parent
  some values from: benzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: 3,5-dibromo-4-hydroxybenzoic acid
imported from: chebi.owl
formula: C7H3Br2O3
inchi: InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1
inchikey: PHWAJJWKNLWZGJ-UHFFFAOYSA-M
mass: 294.90492
monoisotopicmass: 292.845
smiles: Oc1c(Br)cc(cc1Br)C([O-])=O
has_alternative_id: CHEBI:11705
has_alternative_id: CHEBI:19897
database_cross_reference: CAS:3337-62-0
database_cross_reference: UM-BBD_compID:c0509
has_exact_synonym: 3,5-dibromo-4-hydroxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3,5-dibromo-4-hydroxy-benzoate
id: CHEBI:27544
in_subset: 3 STAR

zeaxanthin
type: Class
subclass of: carotenol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has parent hydride
  some values from: beta-carotene
imported from: chebi.owl
formula: C40H56O2
inchikey: JKQXZKUSFCKOGQ-QAYBQHTQSA-N
mass: 568.87144
monoisotopicmass: 568.428
has_alternative_id: CHEBI:10108
has_alternative_id: CHEBI:27361
database_cross_reference: Beilstein:2068416
database_cross_reference: CAS:144-68-3
database_cross_reference: KEGG:C06098
database_cross_reference: KNApSAcK:C00000931
database_cross_reference: LIPID_MAPS_instance:LMPR01070261
database_cross_reference: MetaCyc:CPD1F-130
database_cross_reference: Wikipedia:Zeaxanthin
has_exact_synonym: (3R,3'R)-beta,beta-carotene-3,3'-diol
has_exact_synonym: Zeaxanthin
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,3'R)-dihydroxy-beta,beta-carotene
has_related_synonym: all-trans-beta-carotene-3,3'-diol
has_related_synonym: all-trans-zeaxanthin
has_related_synonym: anchovyxanthin
has_related_synonym: beta,beta-carotene-3,3'-diol
id: CHEBI:27547
in_subset: 3 STAR

3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate
type: Class
subclass of: 3'-deoxydihydrostreptomycin
subclass of: streptomycin phosphate
imported from: chebi.owl
formula: C21H43N7O18P2
inchikey: GAODGIPKEKRVEC-MLIDHZNVSA-N
mass: 727.55062
monoisotopicmass: 743.214
has_alternative_id: CHEBI:1340
has_alternative_id: CHEBI:19845
database_cross_reference: KEGG:C04709
has_exact_synonym: (1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside
has_exact_synonym: 3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)
id: CHEBI:27553
in_subset: 3 STAR

2''-nucleotidylkanamycin
type: Class
subclass of: kanamycins
subclass of: CHEBI_36974
imported from: chebi.owl
formula: C23H41N3O16PR3
has_alternative_id: CHEBI:19211
has_alternative_id: CHEBI:820
database_cross_reference: KEGG:C03456
has_exact_synonym: 2''-Nucleotidylkanamycin
has_exact_synonym: 2''-nucleotidylkanamycin
has_obo_namespace: chebi_ontology
has_related_synonym: 2''-nucleotidylkanamycins
id: CHEBI:27557
in_subset: 1 STAR

20-hydroxy-20-oxoleukotriene B4
type: Class
subclass of: hydroxy carboxylic acid
subclass of: leukotriene
subclass of: alpha,omega-dicarboxylic acid
definition: A member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid.
imported from: chebi.owl
formula: C20H30O6
inchi: InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
inchikey: SXWGPVJGNOLNHT-VFLUTPEKSA-N
mass: 366.44860
monoisotopicmass: 366.204
smiles: O[C@@H](CCCC(O)=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC(O)=O
has_alternative_id: CHEBI:1289
has_alternative_id: CHEBI:19794
database_cross_reference: CAS:80434-82-8
database_cross_reference: KEGG:C05950
database_cross_reference: LIPID_MAPS_instance:LMFA03020016
has_exact_synonym: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 20-COOH-LTB4
has_related_synonym: 20-COOH-Leukotriene B4
has_related_synonym: 20-Carboxy-leukotriene B4
has_related_synonym: 20-carboxy-LTB4
has_related_synonym: 5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid
id: CHEBI:27562
in_subset: 3 STAR

4-aminosalicylic acid
type: Class
subclass of: aminobenzoic acid
subclass of: CHEBI_33853
subclass of: Restriction
  on property: has functional parent
  some values from: salicylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 4-aminosalicylate(1-)
definition: An aminobenzoic acid that is salicylic acid substituted by an amino group at position 4.
imported from: chebi.owl
formula: C7H7NO3
inchi: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
inchikey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
mass: 153.13540
monoisotopicmass: 153.043
smiles: Nc1ccc(C(O)=O)c(O)c1
has_alternative_id: CHEBI:1789
has_alternative_id: CHEBI:20320
has_alternative_id: CHEBI:41152
database_cross_reference: Beilstein:473071
database_cross_reference: CAS:65-49-6
database_cross_reference: DrugBank:DB00233
database_cross_reference: Drug_Central:2050
database_cross_reference: Gmelin:306153
database_cross_reference: HMDB:HMDB0014378
database_cross_reference: KEGG:C02518
database_cross_reference: KEGG:D00162
database_cross_reference: LINCS:LSM-5862
database_cross_reference: PDBeChem:BHA
database_cross_reference: PMID:11621575
database_cross_reference: PMID:1650428
database_cross_reference: PMID:23118010
database_cross_reference: PMID:24663015
database_cross_reference: PMID:25050392
database_cross_reference: PMID:25421465
database_cross_reference: PMID:25605031
database_cross_reference: PMID:25963985
database_cross_reference: PMID:26004847
database_cross_reference: PMID:26033719
database_cross_reference: PMID:26277036
database_cross_reference: PMID:26596566
database_cross_reference: PMID:26848874
database_cross_reference: PMID:27021327
database_cross_reference: PMID:27491492
database_cross_reference: PMID:27617928
database_cross_reference: PMID:27671064
database_cross_reference: PMID:28011126
database_cross_reference: PMID:28223391
database_cross_reference: PMID:28394286
database_cross_reference: PMID:28408267
database_cross_reference: PMID:28567674
database_cross_reference: PMID:28651968
database_cross_reference: PMID:28717039
database_cross_reference: PMID:28812999
database_cross_reference: Patent:DE50835
database_cross_reference: Patent:US2844625
database_cross_reference: Patent:US427564
database_cross_reference: Reaxys:473071
database_cross_reference: Wikipedia:Aminosalicylic_Acid
has_exact_synonym: 4-Aminosalicylic acid
has_exact_synonym: 4-amino-2-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-HYDROXY-4-AMINOBENZOIC ACID
has_related_synonym: 4-Aminosalicylate
has_related_synonym: Aminosalicylic acid
has_related_synonym: PAS
has_related_synonym: Para-amino salicylic acid
has_related_synonym: Paser
has_related_synonym: p-aminosalicylic acid
id: CHEBI:27565
in_subset: 3 STAR

selenium atom
type: Class
subclass of: nonmetal atom
subclass of: CHEBI_33303
imported from: chebi.owl
formula: Se
inchi: InChI=1S/Se
inchikey: BUGBHKTXTAQXES-UHFFFAOYSA-N
mass: 78.96000
monoisotopicmass: 79.917
smiles: [Se]
has_alternative_id: CHEBI:26627
has_alternative_id: CHEBI:9091
database_cross_reference: CAS:7782-49-2
database_cross_reference: KEGG:C01529
database_cross_reference: WebElements:Se
has_exact_synonym: selenium
has_obo_namespace: chebi_ontology
has_related_synonym: 34Se
has_related_synonym: Se
has_related_synonym: Selen
has_related_synonym: Selenium
has_related_synonym: selenio
has_related_synonym: selenium
id: CHEBI:27568
in_subset: 3 STAR

arabinogalactan
type: Class
subclass of: CHEBI_37165
definition: A polysaccharide composed of repeating units of arabinosylgalactose.
imported from: chebi.owl
has_alternative_id: CHEBI:22594
has_alternative_id: CHEBI:2796
database_cross_reference: CAS:9036-66-2
database_cross_reference: KEGG:C00569
database_cross_reference: PMID:12368438
database_cross_reference: PMID:15063212
database_cross_reference: PMID:15132700
database_cross_reference: PMID:16291675
database_cross_reference: PMID:8154046
has_exact_synonym: Arabinogalactan
has_obo_namespace: chebi_ontology
has_related_synonym: AG
has_related_synonym: Arabinogalactoglycan
has_related_synonym: D-Galacto-L-arabinan
has_related_synonym: Galactoarabinan
id: CHEBI:27569
in_subset: 3 STAR

histidine
type: Class
subclass of: imidazoles
subclass of: CHEBI_33704
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3.
imported from: chebi.owl
formula: C6H9N3O2
inchi: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
inchikey: HNDVDQJCIGZPNO-UHFFFAOYSA-N
mass: 155.15468
monoisotopicmass: 155.069
smiles: NC(Cc1c[nH]cn1)C(O)=O
has_alternative_id: CHEBI:24598
has_alternative_id: CHEBI:43118
has_alternative_id: CHEBI:5733
database_cross_reference: Beilstein:84087
database_cross_reference: CAS:4998-57-6
database_cross_reference: Gmelin:3656
database_cross_reference: KEGG:C00768
database_cross_reference: KNApSAcK:C00001363
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22264337
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:84087
database_cross_reference: Wikipedia:Histidine
has_exact_synonym: 2-amino-3-(1H-imidazol-4-yl)propanoic acid
has_exact_synonym: Histidine
has_exact_synonym: histidine
has_obo_namespace: chebi_ontology
has_related_synonym: DL-Histidine
has_related_synonym: Histidin
has_related_synonym: alpha-Amino-1H-imidazole-4-propionic acid
has_related_synonym: histidina
id: CHEBI:27570
in_subset: 3 STAR

3'-ketolactose
type: Class
subclass of: keto-disaccharide
definition: A keto-disaccharide that is beta-D-galactosyl-(1->4)-beta-D-glucose in which the hydroxy group at position 3 of the galactosyl moiety has been oxidised to the corresponding ketone.
imported from: chebi.owl
formula: C12H20O11
inchi: InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1
inchikey: HKKHTABTHSUDBP-WMIWJMKMSA-N
mass: 340.28060
monoisotopicmass: 340.101
has_alternative_id: CHEBI:1567
has_alternative_id: CHEBI:20097
database_cross_reference: HMDB:HMDB0001030
database_cross_reference: KEGG:C05403
database_cross_reference: KEGG:G10531
database_cross_reference: MetaCyc:3-KETOLACTOSE
database_cross_reference: PMID:1525786
database_cross_reference: Reaxys:1690719
has_exact_synonym: 3'-dehydro-beta-D-galactosyl-beta-D-glucopyranoside
has_exact_synonym: 3'-ketolactose
has_obo_namespace: chebi_ontology
has_related_synonym: 3-ketolactose
has_related_synonym: 4-O-beta-D-xylo-hexopyranosyl-3-ulose-beta-D-glucopyranose
id: CHEBI:27571
in_subset: 3 STAR

beta-L-rhamnopyranose
type: Class
subclass of: CHEBI_62346
definition: The beta-anomer of L-rhamnopyranose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1
inchikey: SHZGCJCMOBCMKK-YJRYQGEOSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:10424
has_alternative_id: CHEBI:22819
database_cross_reference: KEGG:C02338
database_cross_reference: PDBeChem:RM4
has_exact_synonym: 6-deoxy-beta-L-mannopyranose
has_exact_synonym: beta-L-rhamnopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: beta-6-Deoxy-L-mannose
has_related_synonym: beta-L-Mannomethylose
has_related_synonym: beta-L-Rhamnose
has_related_synonym: beta-L-rhamnose
id: CHEBI:27586
in_subset: 3 STAR

3-(5-hydroxyindol-3-yl)pyruvic acid
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32816
imported from: chebi.owl
formula: C11H9NO4
inchi: InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)
inchikey: HKNXPMPZYQXTDD-UHFFFAOYSA-N
mass: 219.194
monoisotopicmass: 219.053
smiles: OC(=O)C(=O)Cc1c[nH]c2ccc(O)cc12
has_alternative_id: CHEBI:20587
has_alternative_id: CHEBI:2073
database_cross_reference: KEGG:C05646
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Hydroxyindolepyruvate
has_related_synonym: 5-hydroxyindolepyruvate
id: CHEBI:27597
in_subset: 1 STAR

3'-deoxydihydrostreptomycin 3''-phosphate
type: Class
subclass of: 3'-deoxydihydrostreptomycin
subclass of: streptomycin phosphate
imported from: chebi.owl
formula: C21H42N7O14P
inchi: InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1
inchikey: IVYIIYNMXYWZJH-SPEROGKNSA-N
mass: 647.57072
monoisotopicmass: 647.253
has_alternative_id: CHEBI:1339
has_alternative_id: CHEBI:19844
database_cross_reference: KEGG:C04526
has_exact_synonym: 3'-Deoxydihydrostreptomycin 3''-phosphate
has_exact_synonym: N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
has_obo_namespace: chebi_ontology
id: CHEBI:27599
in_subset: 3 STAR

pteridine
type: Class
subclass of: pteridines
subclass of: CHEBI_35570
subclass of: CHEBI_50893
subclass of: CHEBI_52362
imported from: chebi.owl
formula: C6H4N4
inchi: InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H
inchikey: CPNGPNLZQNNVQM-UHFFFAOYSA-N
mass: 132.12292
monoisotopicmass: 132.044
smiles: c1cnc2ncncc2n1
has_alternative_id: CHEBI:26372
has_alternative_id: CHEBI:8626
database_cross_reference: Beilstein:115341
database_cross_reference: CAS:91-18-9
database_cross_reference: Gmelin:364077
database_cross_reference: KEGG:C07581
has_exact_synonym: Pteridine
has_exact_synonym: pteridine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3,5,8-tetraazanaphthalene
has_related_synonym: azinepurine
id: CHEBI:27601
in_subset: 3 STAR

O-alpha-D-glucosyl poly(glycerol phosphate) macromolecule
type: Class
subclass of: poly(glycerol phosphate) macromolecule
subclass of: CHEBI_33839
definition: A poly(glycerol phosphate) macromolecule having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units.
imported from: chebi.owl
formula: C9H19O11P(C3H7O5P)n
has_alternative_id: CHEBI:10252
has_alternative_id: CHEBI:12324
has_alternative_id: CHEBI:22395
database_cross_reference: KEGG:C04508
has_exact_synonym: alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly{oxy[2-(beta-D-glucopyranosyloxy)propane-1,3-diyl]oxy(hydroxyphosphoryl)}
has_obo_namespace: chebi_ontology
has_related_synonym: O-alpha-D-glucosyl poly(glycerol phosphate)
has_related_synonym: alpha-D-Glucosylpoly(glycerol phosphate)
id: CHEBI:27602
in_subset: 3 STAR

D-psicose
type: Class
subclass of: CHEBI_33951
definition: The D-enantiomer of psicose.
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
inchikey: BJHIKXHVCXFQLS-PUFIMZNGSA-N
mass: 180.15590
monoisotopicmass: 180.063
smiles: OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
has_alternative_id: CHEBI:21071
has_alternative_id: CHEBI:4227
database_cross_reference: CAS:551-68-8
database_cross_reference: KEGG:C06468
database_cross_reference: MetaCyc:PSICOSE
database_cross_reference: PMID:18517216
database_cross_reference: PMID:22224918
has_exact_synonym: D-Psicose
has_exact_synonym: D-psicose
has_exact_synonym: D-ribo-hex-2-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Allulose
has_related_synonym: D-Altrulose
has_related_synonym: D-Pseudofructose
has_related_synonym: D-Psi
has_related_synonym: D-erythro-Hexulose
has_related_synonym: D-ribo-2-Hexulose
has_related_synonym: D-ribo-2-Ketohexulose
id: CHEBI:27605
in_subset: 3 STAR

dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_36919
definition: A hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-).
imported from: chebi.owl
formula: C8H10K2O15Sb2
formula: C8H4O12Sb2.3H2O.2K
inchi: InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4
inchikey: WBTCZEPSIIFINA-UHFFFAOYSA-J
mass: 667.87260
monoisotopicmass: 665.737
smiles: [K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O
database_cross_reference: CAS:28300-74-5
database_cross_reference: Gmelin:1332600
database_cross_reference: KEGG:C11340
database_cross_reference: KEGG:D02959
has_exact_synonym: dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)
has_obo_namespace: chebi_ontology
has_related_synonym: Antimony potassium tartrate
has_related_synonym: Tartox
has_related_synonym: dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate
has_related_synonym: tartar emetic
has_related_synonym: tartrated antimony
id: CHEBI:2761
in_subset: 3 STAR

hydantoin
type: Class
subclass of: imidazolidine-2,4-dione
imported from: chebi.owl
formula: C3H4N2O2
inchi: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
inchikey: WJRBRSLFGCUECM-UHFFFAOYSA-N
mass: 100.07614
monoisotopicmass: 100.027
smiles: O=C1CNC(=O)N1
has_alternative_id: CHEBI:24625
has_alternative_id: CHEBI:5773
database_cross_reference: Beilstein:110598
database_cross_reference: CAS:461-72-3
database_cross_reference: Gmelin:101266
database_cross_reference: KEGG:C05146
database_cross_reference: PDBeChem:HYN
has_exact_synonym: Hydantoin
has_exact_synonym: imidazolidine-2,4-dione
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4(3H,5H)-imidazoledione
has_related_synonym: 2,4-imidazolidinedione
has_related_synonym: Glycolylurea
has_related_synonym: imidazole-2,4(3H,5H)-dione
id: CHEBI:27612
in_subset: 3 STAR

amygdalin
type: Class
subclass of: cyanogenic glycoside
subclass of: glycoside
subclass of: CHEBI_63353
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
imported from: chebi.owl
formula: C20H27NO11
inchi: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
inchikey: XUCIJNAGGSZNQT-SWRVSKMJSA-N
mass: 457.42852
monoisotopicmass: 457.158
has_alternative_id: CHEBI:22537
has_alternative_id: CHEBI:2690
has_exact_synonym: [(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile
has_obo_namespace: chebi_ontology
has_related_synonym: amygdaloside
has_related_synonym: mandelonitrile-beta-gentiobioside
id: CHEBI:27613
in_subset: 3 STAR

monensin A
type: Class
subclass of: monocarboxylic acid
subclass of: organooxygen heterocyclic antibiotic
subclass of: CHEBI_59780
subclass of: CHEBI_72600
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
definition: A spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle.
imported from: chebi.owl
formula: C36H62O11
inchi: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1
inchikey: GAOZTHIDHYLHMS-KEOBGNEYSA-N
mass: 670.87090
monoisotopicmass: 670.429
has_alternative_id: CHEBI:25376
has_alternative_id: CHEBI:6973
database_cross_reference: CAS:17090-79-8
database_cross_reference: KEGG:C06693
database_cross_reference: KEGG:D08228
database_cross_reference: LINCS:LSM-5659
database_cross_reference: PMID:21215424
database_cross_reference: Reaxys:1633130
has_exact_synonym: (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid
has_exact_synonym: Monensin A
has_obo_namespace: chebi_ontology
has_related_synonym: Monensin
has_related_synonym: monensic acid
has_related_synonym: monensin
has_related_synonym: monensina
has_related_synonym: monensinum
id: CHEBI:27617
in_subset: 3 STAR

heparin glucosamine
type: Class
subclass of: heparins
imported from: chebi.owl
formula: (C34H55N3O42S5)n
has_alternative_id: CHEBI:24503
has_alternative_id: CHEBI:5665
database_cross_reference: KEGG:C02834
has_obo_namespace: chebi_ontology
has_related_synonym: Heparin-glucosamine
has_related_synonym: heparin-glucosamine
id: CHEBI:27619
in_subset: 1 STAR

L-arginine ester
type: Class
subclass of: CHEBI_46874
subclass of: CHEBI_83965
definition: Any ester of L-arginine or its derivatives.
imported from: chebi.owl
formula: C6H13N4O2R
mass: 173.19300
monoisotopicmass: 173.104
smiles: N[C@@H](CCCNC(N)=N)C(=O)O[*]
has_alternative_id: CHEBI:21237
has_alternative_id: CHEBI:6186
database_cross_reference: KEGG:C02424
has_exact_synonym: L-Arginine ester
has_obo_namespace: chebi_ontology
has_related_synonym: L-arginine esters
id: CHEBI:27621
in_subset: 3 STAR

alpha-D-glucosamine 1-phosphate
type: Class
subclass of: glucosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_44678
imported from: chebi.owl
formula: C6H14NO8P
inchi: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
inchikey: YMJBYRVFGYXULK-QZABAPFNSA-N
mass: 259.15106
monoisotopicmass: 259.046
has_alternative_id: CHEBI:12316
has_alternative_id: CHEBI:20994
has_alternative_id: CHEBI:4163
has_alternative_id: CHEBI:42868
database_cross_reference: Beilstein:22947
database_cross_reference: CAS:2152-75-2
database_cross_reference: DrugBank:DB03111
database_cross_reference: KEGG:C06156
database_cross_reference: KNApSAcK:C00019579
database_cross_reference: PDBeChem:GP1
has_exact_synonym: 2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)
has_exact_synonym: alpha-D-Glucosamine 1-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose
has_related_synonym: D-Glucosamine 1-phosphate
has_related_synonym: GLUCOSAMINE 1-PHOSPHATE
id: CHEBI:27625
in_subset: 3 STAR

L-glycol
type: Class
subclass of: glycol
imported from: chebi.owl
formula: C2H5O2R
mass: 61.05990
monoisotopicmass: 61.029
smiles: OC[C@H](O)[*]
has_alternative_id: CHEBI:13798
has_alternative_id: CHEBI:6234
database_cross_reference: KEGG:C01506
has_exact_synonym: L-Glycol
has_exact_synonym: L-glycol
has_obo_namespace: chebi_ontology
has_related_synonym: L-glycols
id: CHEBI:27636
in_subset: 3 STAR

cycloheximide
type: Class
subclass of: CHEBI_35356
subclass of: CHEBI_35681
subclass of: CHEBI 3992
subclass of: CHEBI_48589
subclass of: CHEBI_49318
subclass of: CHEBI_87114
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: 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.
imported from: chebi.owl
formula: C15H23NO4
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
inchikey: YPHMISFOHDHNIV-FSZOTQKASA-N
mass: 281.34740
monoisotopicmass: 281.163
has_alternative_id: CHEBI:23484
has_alternative_id: CHEBI:4015
database_cross_reference: Beilstein:88868
database_cross_reference: CAS:66-81-9
database_cross_reference: KEGG:C06685
database_cross_reference: KEGG:D03625
database_cross_reference: KNApSAcK:C00047211
database_cross_reference: LINCS:LSM-2791
database_cross_reference: PDBeChem:3HE
database_cross_reference: PMID:11972861
database_cross_reference: Reaxys:88868
database_cross_reference: Wikipedia:Cycloheximide
has_exact_synonym: 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
has_exact_synonym: Cycloheximide
has_obo_namespace: chebi_ontology
has_related_synonym: 3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide
has_related_synonym: Cycloheximid
has_related_synonym: Zykloheximid
has_related_synonym: cicloheximida
has_related_synonym: cicloheximide
has_related_synonym: cicloheximidum
has_related_synonym: naramycin
has_related_synonym: naramycin A
id: CHEBI:27641
in_subset: 3 STAR

chlortetracycline
type: Class
subclass of: tertiary alcohol
subclass of: tetracyclines
subclass of: monocarboxylic acid amide
subclass of: CHEBI_50996
subclass of: CHEBI_83403
definition: A member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens.
imported from: chebi.owl
formula: C22H23ClN2O8
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
inchikey: CYDMQBQPVICBEU-XRNKAMNCSA-N
mass: 478.88000
monoisotopicmass: 478.114
has_alternative_id: CHEBI:23164
has_alternative_id: CHEBI:3653
database_cross_reference: CAS:57-62-5
database_cross_reference: Drug_Central:624
database_cross_reference: HMDB:HMDB0014401
database_cross_reference: KEGG:C06571
database_cross_reference: KEGG:D07689
database_cross_reference: LIPID_MAPS_instance:LMPK07000004
database_cross_reference: PDBeChem:CTC
database_cross_reference: PMID:23530364
database_cross_reference: PMID:24845506
database_cross_reference: PMID:25131164
database_cross_reference: PMID:25602656
database_cross_reference: PMID:7150561
database_cross_reference: PMID:7390959
database_cross_reference: PMID:7988792
database_cross_reference: Patent:US2482055
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: 7-Chlorotetracycline
has_related_synonym: Aueromycin
has_related_synonym: chlortetracycline
has_related_synonym: chlortetracyclinum
has_related_synonym: clortetraciclina
id: CHEBI:27644
in_subset: 3 STAR

aphidicolin
type: Class
subclass of: CHEBI_52557
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication.
imported from: chebi.owl
formula: C20H34O4
inchi: InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
inchikey: NOFOAYPPHIUXJR-APNQCZIXSA-N
mass: 338.482
monoisotopicmass: 338.246
database_cross_reference: Beilstein:4689958
database_cross_reference: CAS:38966-21-1
database_cross_reference: KEGG:C06088
database_cross_reference: KNApSAcK:C00000873
database_cross_reference: KNApSAcK:C00023944
database_cross_reference: MetaCyc:CPD-11426
database_cross_reference: PMID:10592317
database_cross_reference: PMID:1483268
database_cross_reference: PMID:19735659
database_cross_reference: PMID:21212237
database_cross_reference: PMID:21444690
database_cross_reference: PMID:21708134
database_cross_reference: PMID:21812410
database_cross_reference: PMID:21897020
database_cross_reference: PMID:21917855
database_cross_reference: PMID:22139884
database_cross_reference: PMID:22210918
database_cross_reference: PMID:22262459
database_cross_reference: PMID:22293751
database_cross_reference: PMID:22302683
database_cross_reference: PMID:22339690
database_cross_reference: PMID:22365495
database_cross_reference: PMID:24492257
database_cross_reference: PMID:25948499
database_cross_reference: PMID:26255574
database_cross_reference: PMID:26854444
database_cross_reference: PMID:7478586
database_cross_reference: Patent:US3761512
database_cross_reference: Reaxys:2055641
database_cross_reference: Wikipedia:Aphidicolin
has_exact_synonym: (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol
has_exact_synonym: Aphidicolin
has_obo_namespace: chebi_ontology
has_related_synonym: (3alpha,4alpha,5alpha,17alpha)-3,17-dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol
has_related_synonym: aphidocolin
id: CHEBI:2766
in_subset: 3 STAR

actinomycin D
type: Class
subclass of: actinomycin
imported from: chebi.owl
formula: C62H86N12O16
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
inchikey: RJURFGZVJUQBHK-IIXSONLDSA-N
mass: 1255.41700
monoisotopicmass: 1254.628
has_alternative_id: CHEBI:22218
has_alternative_id: CHEBI:2446
database_cross_reference: Beilstein:4173766
database_cross_reference: CAS:50-76-0
database_cross_reference: DrugBank:DB00970
database_cross_reference: Drug_Central:774
database_cross_reference: KEGG:C06770
database_cross_reference: KEGG:D00214
database_cross_reference: LINCS:LSM-5783
database_cross_reference: Wikipedia:Dactinomycin
has_exact_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
has_exact_synonym: Actinomycin D
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: ActD
has_related_synonym: Dactinomycin
has_related_synonym: actinomycin C1
has_related_synonym: actinomycin IV
id: CHEBI:27666
in_subset: 3 STAR

beta-D-galactose
type: Class
subclass of: CHEBI 4139
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37620
definition: A D-galactopyranose having beta-configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-FPRJBGLDSA-N
mass: 180.15590
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10383
has_alternative_id: CHEBI:22774
has_alternative_id: CHEBI:42776
has_alternative_id: CHEBI:42889
database_cross_reference: Beilstein:1680744
database_cross_reference: CAS:7296-64-2
database_cross_reference: Gmelin:648639
database_cross_reference: KEGG:C00962
database_cross_reference: PDBeChem:GLB
database_cross_reference: PMID:17991151
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1680744
has_exact_synonym: BETA-D-GALACTOSE
has_exact_synonym: beta-D-Galactose
has_exact_synonym: beta-D-galactopyranose
has_exact_synonym: beta-D-galactose
has_obo_namespace: chebi_ontology
has_related_synonym: Gal-beta
has_related_synonym: beta-D-Gal
id: CHEBI:27667
in_subset: 3 STAR

1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol
type: Class
subclass of: propane-1,3-diols
imported from: chebi.owl
formula: C19H24O6
inchi: InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3
inchikey: MLKIARXZUAHWAV-UHFFFAOYSA-N
mass: 348.39030
monoisotopicmass: 348.157
smiles: COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1
has_alternative_id: CHEBI:11141
has_alternative_id: CHEBI:18867
has_alternative_id: CHEBI:485
database_cross_reference: KEGG:C04597
has_exact_synonym: 1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-bis-(3,4-dimethoxyphenyl)propane-1,3-diol
id: CHEBI:27670
in_subset: 3 STAR

galactomannan
type: Class
subclass of: CHEBI_61298
definition: A heteroglycan consisting of a mannan backbone with galactose side groups.
imported from: chebi.owl
has_alternative_id: CHEBI:24146
has_alternative_id: CHEBI:5255
database_cross_reference: PMID:1375195
database_cross_reference: PMID:2426444
has_obo_namespace: chebi_ontology
id: CHEBI:27680
in_subset: 3 STAR

decanoate
type: Class
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: CHEBI_59558
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: decanoic acid
definition: A fatty acid anion 10:0 that is the conjugate base of decanoic acid.
imported from: chebi.owl
formula: C10H19O2
inchi: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
inchikey: GHVNFZFCNZKVNT-UHFFFAOYSA-M
mass: 171.25670
monoisotopicmass: 171.139
smiles: CCCCCCCCCC([O-])=O
has_alternative_id: CHEBI:125804
has_alternative_id: CHEBI:23570
database_cross_reference: Beilstein:3538146
database_cross_reference: Gmelin:330643
database_cross_reference: KEGG:C01571
database_cross_reference: MetaCyc:CPD-3617
database_cross_reference: Reaxys:3538146
has_exact_synonym: decanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-nonanecarboxylate
has_related_synonym: CH3-[CH2]8-COO(-)
has_related_synonym: caprate
has_related_synonym: caprinate
has_related_synonym: caprynate
has_related_synonym: decanoic acid anion
has_related_synonym: decoate
has_related_synonym: decylate
has_related_synonym: n-caprate
has_related_synonym: n-decanoate
has_related_synonym: n-decoate
has_related_synonym: n-decylate
has_related_synonym: nC9H19CO2 anion
id: CHEBI:27689
in_subset: 3 STAR

oxytetracycline
type: Class
subclass of: tetracyclines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: 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.
imported from: chebi.owl
formula: C22H24N2O9
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
inchikey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
mass: 460.43400
monoisotopicmass: 460.148
has_alternative_id: CHEBI:25811
has_alternative_id: CHEBI:521157
has_alternative_id: CHEBI:596903
has_alternative_id: CHEBI:7871
database_cross_reference: Beilstein:2686362
database_cross_reference: Beilstein:2714587
database_cross_reference: CAS:79-57-2
database_cross_reference: DrugBank:DB00595
database_cross_reference: Drug_Central:2041
database_cross_reference: Gmelin:623487
database_cross_reference: HMDB:HMDB0014733
database_cross_reference: KEGG:C06624
database_cross_reference: KNApSAcK:C00017127
database_cross_reference: LIPID_MAPS_instance:LMPK07000005
database_cross_reference: PMID:1650428
database_cross_reference: PMID:17386724
database_cross_reference: PMID:17638695
database_cross_reference: PMID:17870541
database_cross_reference: PMID:1833366
database_cross_reference: PMID:21136283
database_cross_reference: PMID:21488905
database_cross_reference: PMID:22013404
database_cross_reference: PMID:24247133
database_cross_reference: PMID:24281679
database_cross_reference: PMID:24290103
database_cross_reference: PMID:24362004
database_cross_reference: PMID:24510709
database_cross_reference: PMID:24607684
database_cross_reference: PMID:24853528
database_cross_reference: PMID:24983832
database_cross_reference: PMID:25019386
database_cross_reference: PMID:25035320
database_cross_reference: PMID:25081007
database_cross_reference: Pesticides:oxytetracycline
database_cross_reference: Reaxys:2714587
database_cross_reference: Wikipedia:Oxytetracycline
has_exact_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
has_obo_namespace: chebi_ontology
has_related_synonym: 5-Hydroxytetracycline
has_related_synonym: Oxyterracin
has_related_synonym: Oxyterracine
has_related_synonym: Oxytetracyclin
has_related_synonym: Oxytetracycline (anhydrous)
has_related_synonym: Oxytetracycline amphoteric
has_related_synonym: oxitetraciclina
has_related_synonym: oxytetracyclinum
id: CHEBI:27701
in_subset: 3 STAR

delta-carotene
type: Class
subclass of: carotenoid psi-end group
subclass of: carotenoid epsilon-end group
subclass of: CHEBI_35163
imported from: chebi.owl
formula: C40H56
inchikey: WGIYGODPCLMGQH-BXOLYSJBSA-N
mass: 536.87264
monoisotopicmass: 536.438
has_alternative_id: CHEBI:10538
has_alternative_id: CHEBI:23606
database_cross_reference: Beilstein:1896231
database_cross_reference: CAS:472-92-4
database_cross_reference: KEGG:C08586
database_cross_reference: KNApSAcK:C00003766
has_exact_synonym: delta-carotene
has_exact_synonym: epsilon,psi-carotene
has_obo_namespace: chebi_ontology
id: CHEBI:27705
in_subset: 3 STAR

diethyl sulfide
type: Class
subclass of: ethyl sulfide
definition: An ethyl sulfide compound having two ethyl groups attached to a sulfur atom.
imported from: chebi.owl
formula: C4H10S
inchi: InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
inchikey: LJSQFQKUNVCTIA-UHFFFAOYSA-N
mass: 90.18820
monoisotopicmass: 90.050
smiles: CCSCC
has_alternative_id: CHEBI:23710
has_alternative_id: CHEBI:4526
database_cross_reference: Beilstein:1696909
database_cross_reference: CAS:352-93-2
database_cross_reference: Gmelin:1915
database_cross_reference: HMDB:HMDB0031666
database_cross_reference: KEGG:C02272
database_cross_reference: PMID:16233376
database_cross_reference: PMID:24140876
database_cross_reference: Reaxys:1696909
database_cross_reference: Wikipedia:Diethyl_sulfide
has_exact_synonym: 1,1'-sulfanediyldiethane
has_exact_synonym: Diethyl sulfide
has_obo_namespace: chebi_ontology
has_related_synonym: (C2H5)2S
has_related_synonym: 1,1'-Thiobisethane
has_related_synonym: 1-(Ethylsulfanyl)ethane
has_related_synonym: 3-Thiapentane
has_related_synonym: Diethyl sulphide
has_related_synonym: Diethyl thioether
has_related_synonym: Diethylthioether
has_related_synonym: Ethyl monosulfide
has_related_synonym: Ethyl sulfide
has_related_synonym: Ethyl thioether
has_related_synonym: Ethylthioethane
has_related_synonym: Thioethyl ether
id: CHEBI:27710
in_subset: 3 STAR

2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36701
imported from: chebi.owl
formula: C39H82N2O6PS
inchikey: WLWWVTPUDQTUJU-KDXMTYKHSA-O
mass: 736.147
monoisotopicmass: 737.563
smiles: CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
has_alternative_id: CHEBI:19046
has_alternative_id: CHEBI:629
database_cross_reference: KEGG:C04873
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine
has_related_synonym: 1-hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine
id: CHEBI:27712
in_subset: 1 STAR

digitonin
type: Class
subclass of: CHEBI_38091
subclass of: CHEBI_63566
imported from: chebi.owl
formula: C56H92O29
inchi: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
inchikey: UVYVLBIGDKGWPX-XJVHMSFUSA-N
mass: 1229.31228
monoisotopicmass: 1228.572
has_alternative_id: CHEBI:23727
has_alternative_id: CHEBI:4548
database_cross_reference: Beilstein:78654
database_cross_reference: CAS:11024-24-1
database_cross_reference: KEGG:C00765
database_cross_reference: KNApSAcK:C00003574
has_exact_synonym: (25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
has_exact_synonym: Digitonin
has_obo_namespace: chebi_ontology
has_related_synonym: Digitin
id: CHEBI:27729
in_subset: 3 STAR

D-isoleucine
type: Class
subclass of: D-alpha-amino acid
subclass of: isoleucine
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-isoleucine
definition: The D-enantiomer of isoleucine.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
inchikey: AGPKZVBTJJNPAG-RFZPGFLSSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC[C@@H](C)[C@@H](N)C(O)=O
has_alternative_id: CHEBI:21044
has_alternative_id: CHEBI:4201
has_alternative_id: CHEBI:42091
database_cross_reference: Beilstein:1721793
database_cross_reference: CAS:319-78-8
database_cross_reference: Gmelin:278733
database_cross_reference: KEGG:C06418
database_cross_reference: PDBeChem:DIL
database_cross_reference: PMID:24312553
database_cross_reference: PMID:24966047
database_cross_reference: PMID:3289762
database_cross_reference: PMID:4150713
database_cross_reference: PMID:57739
database_cross_reference: Patent:US2011059503
database_cross_reference: Patent:US7741540
database_cross_reference: Reaxys:1721793
database_cross_reference: YMDB:YMDB00853
has_exact_synonym: D-ISOLEUCINE
has_exact_synonym: D-Isoleucine
has_exact_synonym: D-isoleucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3R)-2-Amino-3-methylvaleric acid
has_related_synonym: (2R,3R)-2-amino-3-methylpentanoic acid
has_related_synonym: (R)-2-Amino-(S)-3-methylvaleric acid
has_related_synonym: DIL
id: CHEBI:27730
in_subset: 3 STAR

caffeine
type: Class
subclass of: purine alkaloid
subclass of: trimethylxanthine
definition: A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.
imported from: chebi.owl
formula: C8H10N4O2
inchi: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
inchikey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
mass: 194.19076
monoisotopicmass: 194.080
smiles: Cn1cnc2n(C)c(=O)n(C)c(=O)c12
has_alternative_id: CHEBI:22982
has_alternative_id: CHEBI:3295
has_alternative_id: CHEBI:41472
database_cross_reference: Beilstein:17705
database_cross_reference: CAS:58-08-2
database_cross_reference: DrugBank:DB00201
database_cross_reference: Drug_Central:463
database_cross_reference: Gmelin:103040
database_cross_reference: HMDB:HMDB0001847
database_cross_reference: KEGG:C07481
database_cross_reference: KEGG:D00528
database_cross_reference: KNApSAcK:C00001492
database_cross_reference: LINCS:LSM-2026
database_cross_reference: MetaCyc:1-3-7-TRIMETHYLXANTHINE
database_cross_reference: PDBeChem:CFF
database_cross_reference: PMID:10510174
database_cross_reference: PMID:10796597
database_cross_reference: PMID:10803761
database_cross_reference: PMID:10822912
database_cross_reference: PMID:10884512
database_cross_reference: PMID:10924888
database_cross_reference: PMID:10983026
database_cross_reference: PMID:11014293
database_cross_reference: PMID:11022879
database_cross_reference: PMID:11209966
database_cross_reference: PMID:11312039
database_cross_reference: PMID:11410911
database_cross_reference: PMID:11431501
database_cross_reference: PMID:11815511
database_cross_reference: PMID:11949272
database_cross_reference: PMID:12397877
database_cross_reference: PMID:12457274
database_cross_reference: PMID:12574990
database_cross_reference: PMID:12915014
database_cross_reference: PMID:12943586
database_cross_reference: PMID:14521986
database_cross_reference: PMID:14607010
database_cross_reference: PMID:15257305
database_cross_reference: PMID:15280431
database_cross_reference: PMID:15681408
database_cross_reference: PMID:15718055
database_cross_reference: PMID:15840517
database_cross_reference: PMID:16143823
database_cross_reference: PMID:16391865
database_cross_reference: PMID:16528931
database_cross_reference: PMID:16644114
database_cross_reference: PMID:16709440
database_cross_reference: PMID:16805851
database_cross_reference: PMID:16856769
database_cross_reference: PMID:17132260
database_cross_reference: PMID:17387608
database_cross_reference: PMID:17508167
database_cross_reference: PMID:17724925
database_cross_reference: PMID:17932622
database_cross_reference: PMID:17957400
database_cross_reference: PMID:18068204
database_cross_reference: PMID:18258404
database_cross_reference: PMID:18421070
database_cross_reference: PMID:18625110
database_cross_reference: PMID:18647558
database_cross_reference: PMID:19007524
database_cross_reference: PMID:19047957
database_cross_reference: PMID:19084078
database_cross_reference: PMID:19088793
database_cross_reference: PMID:19418355
database_cross_reference: PMID:19879252
database_cross_reference: PMID:20164568
database_cross_reference: PMID:20470411
database_cross_reference: PMID:22770225

gamma-carotene
type: Class
subclass of: carotenoid beta-end group
subclass of: CHEBI_35163
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A cyclic carotene obtained by the cyclisation of lycopene.
imported from: chebi.owl
formula: C40H56
inchikey: HRQKOYFGHJYEFS-BXOLYSJBSA-N
mass: 536.87264
monoisotopicmass: 536.438
has_alternative_id: CHEBI:10560
has_alternative_id: CHEBI:24189
database_cross_reference: Beilstein:2066713
database_cross_reference: CAS:472-93-5
database_cross_reference: KEGG:C05435
database_cross_reference: KNApSAcK:C00000926
database_cross_reference: LIPID_MAPS_instance:LMPR01070260
database_cross_reference: MetaCyc:CPD1F-126
database_cross_reference: PMID:13114888
database_cross_reference: PMID:14817276
database_cross_reference: PMID:17992006
database_cross_reference: PMID:23412054
database_cross_reference: PMID:4784609
database_cross_reference: Reaxys:2066713
database_cross_reference: Wikipedia:Gamma-carotene
has_exact_synonym: beta,psi-carotene
has_exact_synonym: gamma-Carotene
has_exact_synonym: gamma-carotene
has_obo_namespace: chebi_ontology
id: CHEBI:27740
in_subset: 3 STAR

ethyl acetate
type: Class
subclass of: ethyl ester
subclass of: CHEBI_47622
subclass of: CHEBI_72695
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: The acetate ester formed between acetic acid and ethanol.
imported from: chebi.owl
formula: C4H8O2
inchi: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
inchikey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
mass: 88.10512
monoisotopicmass: 88.052
smiles: CCOC(C)=O
has_alternative_id: CHEBI:2389
has_alternative_id: CHEBI:23989
has_alternative_id: CHEBI:42244
database_cross_reference: Beilstein:506104
database_cross_reference: CAS:141-78-6
database_cross_reference: Gmelin:26306
database_cross_reference: HMDB:HMDB0031217
database_cross_reference: KEGG:C00849
database_cross_reference: KEGG:C01883
database_cross_reference: KEGG:D02319
database_cross_reference: KNApSAcK:C00001308
database_cross_reference: PDBeChem:EEE
database_cross_reference: PMID:11684179
database_cross_reference: PMID:15497757
database_cross_reference: PMID:21764274
database_cross_reference: PMID:21797203
database_cross_reference: PMID:23078109
database_cross_reference: PMID:23089728
database_cross_reference: PMID:23108979
database_cross_reference: PMID:23351147
database_cross_reference: PMID:23614288
database_cross_reference: Reaxys:506104
database_cross_reference: UM-BBD_compID:c0036
database_cross_reference: Wikipedia:Ethyl_acetate
has_exact_synonym: ETHYL ACETATE
has_exact_synonym: Ethyl acetate
has_exact_synonym: ethyl acetate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-acetoxyethane
has_related_synonym: AcOEt
has_related_synonym: Acetyl ester
has_related_synonym: CH3-CO-O-CH3
has_related_synonym: Essigester
has_related_synonym: Essigsaeureethylester
has_related_synonym: EtOAc
has_related_synonym: Ethylacetat
has_related_synonym: Ethylazetat
has_related_synonym: acetic acid ethyl ester
has_related_synonym: acetic acid, ethyl ester
has_related_synonym: acetic ester
has_related_synonym: acetoxyethane
has_related_synonym: ethyl acetic ester
has_related_synonym: ethyl ethanoate
has_related_synonym: vinegar naphtha
id: CHEBI:27750
in_subset: 3 STAR

N-acetyl-D-galactosaminyl undecaprenyl diphosphate
type: Class
subclass of: galactosamine phosphate
subclass of: polyprenyl glycosyl phosphate
imported from: chebi.owl
formula: C54H87NO12P2
inchikey: ZKFSHNSNRONOEA-NOVYZZLPSA-N
mass: 1004.218
monoisotopicmass: 1003.570
has_alternative_id: CHEBI:21515
has_alternative_id: CHEBI:7121
database_cross_reference: KEGG:C05845
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acetyl-D-galactosaminyldiphosphoundecaprenol
has_related_synonym: N-acetyl-D-galactosaminyldiphosphoundecaprenol
id: CHEBI:27756
in_subset: 1 STAR

abequose
type: Class
subclass of: dideoxyhexose
imported from: chebi.owl
formula: C6H12O4
inchi: InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1
inchikey: GNTQICZXQYZQNE-HSUXUTPPSA-N
mass: 148.15708
monoisotopicmass: 148.074
has_alternative_id: CHEBI:22141
has_alternative_id: CHEBI:2362
has_alternative_id: CHEBI:40554
database_cross_reference: CAS:56816-60-5
database_cross_reference: DrugBank:DB02590
database_cross_reference: KEGG:C06471
has_exact_synonym: 3,6-dideoxy-D-xylo-hexose
has_exact_synonym: Abequose
has_obo_namespace: chebi_ontology
has_related_synonym: 3,6-Deoxy-D-galactose
has_related_synonym: 3,6-Deoxy-D-xylo-hexose
has_related_synonym: 3,6-deoxy-D-galactose
has_related_synonym: 3,6-deoxy-D-xylo-hexose
has_related_synonym: 3,6-dideoxy-D-xylo-hexose
has_related_synonym: 3-Deoxy-D-fucose
has_related_synonym: 3-deoxy-D-fucose
has_related_synonym: Abe
id: CHEBI:27778
in_subset: 3 STAR

detergent
type: Class
subclass of: CHEBI_33232
subclass of: CHEBI_51086
definition: A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions.
imported from: chebi.owl
has_alternative_id: CHEBI:23648
has_alternative_id: CHEBI:4456
database_cross_reference: KEGG:C01689
has_exact_synonym: detergent
has_obo_namespace: chebi_ontology
has_related_synonym: Detergents
id: CHEBI:27780
in_subset: 3 STAR

gentamycin C1a
type: Class
subclass of: gentamycin C
imported from: chebi.owl
formula: C19H39N5O7
inchi: InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
inchikey: VEGXETMJINRLTH-BOZYPMBZSA-N
mass: 449.54246
monoisotopicmass: 449.285
has_alternative_id: CHEBI:14295
has_alternative_id: CHEBI:24210
has_alternative_id: CHEBI:43706
has_alternative_id: CHEBI:5310
database_cross_reference: CAS:26098-04-4
database_cross_reference: DrugBank:DB04729
database_cross_reference: KEGG:C00908
has_exact_synonym: (1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin C1a
has_related_synonym: Gentamycin C12
has_related_synonym: O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine
id: CHEBI:27784
in_subset: 3 STAR

hydroxocobalamin
type: Class
subclass of: cobalamins
subclass of: Restriction
  on property: is conjugate base of
  some values from: aquacob(III)alamin
imported from: chebi.owl
formula: C62H89CoN13O15P
inchikey: YOZNUFWCRFCGIH-WZHZPDAFSA-K
mass: 1346.35510
monoisotopicmass: 1345.567
has_alternative_id: CHEBI:24652
has_alternative_id: CHEBI:5795
has_alternative_id: CHEBI:5803
database_cross_reference: CAS:13422-51-0
database_cross_reference: DrugBank:DB00200
database_cross_reference: Gmelin:5723
database_cross_reference: KEGG:C08230
database_cross_reference: KEGG:D01027
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide
has_exact_synonym: Hydroxocobalamin
has_exact_synonym: hydroxocobalamin
has_obo_namespace: chebi_ontology
has_related_synonym: Hydroxycobalamin
has_related_synonym: OH-Cbl
has_related_synonym: vitamin B-12b
id: CHEBI:27786
in_subset: 3 STAR

15-cis-phytoene
type: Class
subclass of: phytoene
imported from: chebi.owl
formula: C40H64
inchi: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
inchikey: YVLPJIGOMTXXLP-BHLJUDRVSA-N
mass: 544.93616
monoisotopicmass: 544.501
has_alternative_id: CHEBI:10486
has_alternative_id: CHEBI:23312
database_cross_reference: Beilstein:1717506
database_cross_reference: KEGG:C05421
database_cross_reference: KNApSAcK:C00000905
database_cross_reference: LIPID_MAPS_instance:LMPR01070255
database_cross_reference: Wikipedia:Phytoene
has_exact_synonym: 15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene
has_exact_synonym: 15-cis-phytoene
has_obo_namespace: chebi_ontology
has_related_synonym: (6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
has_related_synonym: cis-phytoene
id: CHEBI:27787
in_subset: 3 STAR

N-glycoloyl-D-mannosamine 6-phosphate
type: Class
subclass of: aldehydo-N-acyl-D-mannosamine 6-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: aldehydo-D-mannosamine
imported from: chebi.owl
formula: C8H16NO10P
inchi: InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1
inchikey: VKPOEZPMXKUZBS-YLRIPHBZSA-N
mass: 317.18714
monoisotopicmass: 317.051
has_alternative_id: CHEBI:21723
has_alternative_id: CHEBI:7289
database_cross_reference: KEGG:C04336
has_exact_synonym: 2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose
has_related_synonym: N-Glycolyl-D-mannosamine 6-phosphate
id: CHEBI:27788
in_subset: 3 STAR

1,2-dichloroethane
type: Class
subclass of: CHEBI_36016
definition: A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2.
imported from: chebi.owl
formula: C2H4Cl2
inchi: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
inchikey: WSLDOOZREJYCGB-UHFFFAOYSA-N
mass: 98.95856
monoisotopicmass: 97.969
smiles: ClCCCl
has_alternative_id: CHEBI:18881
has_alternative_id: CHEBI:49557
has_alternative_id: CHEBI:497
database_cross_reference: Beilstein:605264
database_cross_reference: CAS:107-06-2
database_cross_reference: DrugBank:DB03733
database_cross_reference: Gmelin:49272
database_cross_reference: HMDB:HMDB0029571
database_cross_reference: KEGG:C06752
database_cross_reference: MetaCyc:12-DICHLOROETHANE
database_cross_reference: PDBeChem:DCE
database_cross_reference: PMID:24228488
database_cross_reference: PMID:24329990
database_cross_reference: PMID:24441515
database_cross_reference: Reaxys:605264
database_cross_reference: UM-BBD_compID:c0001
database_cross_reference: Wikipedia:1,2-Dichloroethane
has_exact_synonym: 1,2-DICHLOROETHANE
has_exact_synonym: 1,2-Dichloroethane
has_exact_synonym: 1,2-dichloroethane
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-DCE
has_related_synonym: 1,2-Dichloraethan
has_related_synonym: Aethylenchlorid
has_related_synonym: Aethylendichlorid
has_related_synonym: DCE
has_related_synonym: Dutch liquid
has_related_synonym: EDC
has_related_synonym: Ethylene dichloride
has_related_synonym: Glycol dichloride
has_related_synonym: alpha,beta-dichloroethane
has_related_synonym: ethane dichloride
has_related_synonym: ethylene chloride
id: CHEBI:27789
in_subset: 3 STAR

P(1),P(4)-bis(uridin-5'-yl) tetraphosphate
type: Class
subclass of: uridine 5'-phosphate
subclass of: CHEBI_37068
definition: A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions.
imported from: chebi.owl
formula: C18H26N4O23P4
inchikey: NMLMACJWHPHKGR-NCOIDOBVSA-N
mass: 790.30710
monoisotopicmass: 789.994
has_alternative_id: CHEBI:22000
has_alternative_id: CHEBI:7877
database_cross_reference: Beilstein:10232670
database_cross_reference: CAS:59985-21-6
database_cross_reference: Drug_Central:4900
database_cross_reference: KEGG:C06198
has_obo_namespace: chebi_ontology
has_related_synonym: Diquafosol
has_related_synonym: P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate
id: CHEBI:27791
in_subset: 3 STAR

beta-carotene 5,6-epoxide
type: Class
subclass of: epoxycarotenoid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: beta-carotene
definition: An epoxycarotenoid of beta-carotene.
imported from: chebi.owl
formula: C40H56O
inchikey: RVCRIPILOFSMFG-WWSVUWEKSA-N
mass: 552.87204
monoisotopicmass: 552.433
smiles: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1
has_alternative_id: CHEBI:10356
has_alternative_id: CHEBI:22835
database_cross_reference: Beilstein:65717
database_cross_reference: CAS:1923-89-3
database_cross_reference: KEGG:C08587
database_cross_reference: KNApSAcK:C00003767
database_cross_reference: LIPID_MAPS_instance:LMPR01070267
database_cross_reference: PMID:21491816
database_cross_reference: PMID:21698314
database_cross_reference: Reaxys:65717
has_exact_synonym: 5,6-epoxy-5,6-dihydro-beta,beta-carotene
has_exact_synonym: beta-Carotene 5,6-epoxide
has_obo_namespace: chebi_ontology
has_related_synonym: 5,6-epoxy-beta,beta-carotene
id: CHEBI:27793
in_subset: 3 STAR

isoferulic acid
type: Class
subclass of: ferulic acids
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has role
  some values from: CHEBI_59163
definition: A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring.
imported from: chebi.owl
formula: C10H10O4
inchi: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
inchikey: QURCVMIEKCOAJU-HWKANZROSA-N
mass: 194.18400
monoisotopicmass: 194.058
smiles: COc1ccc(\C=C\C(O)=O)cc1O
has_alternative_id: CHEBI:24888
has_alternative_id: CHEBI:6010
database_cross_reference: CAS:537-73-5
database_cross_reference: DrugBank:DB07109
database_cross_reference: HMDB:HMDB0000955
database_cross_reference: KEGG:C10470
database_cross_reference: KNApSAcK:C00002752
database_cross_reference: PDBeChem:4FE
database_cross_reference: PMID:18314290
database_cross_reference: PMID:21937734
database_cross_reference: PMID:21941899
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:2212760
has_exact_synonym: (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Hydroxy-4-methoxycinnamic acid
has_related_synonym: Hesperetic acid
id: CHEBI:27794
in_subset: 3 STAR

cyclohexanecarboxylate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36096
definition: A monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid.
imported from: chebi.owl
formula: C7H11O2
inchi: InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1
inchikey: NZNMSOFKMUBTKW-UHFFFAOYSA-M
mass: 127.16104
monoisotopicmass: 127.076
smiles: [O-]C(=O)C1CCCCC1
has_alternative_id: CHEBI:23475
has_alternative_id: CHEBI:23476
has_alternative_id: CHEBI:36083
database_cross_reference: Beilstein:3904573
database_cross_reference: CAS:3198-23-0
database_cross_reference: Gmelin:325917
database_cross_reference: Reaxys:3904573
has_exact_synonym: cyclohexanecarboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: cyclohexanecarboxylic acid, ion(1-)
id: CHEBI:27804
in_subset: 3 STAR

heroin
type: Class
subclass of: alkaloid
definition: A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses.
imported from: chebi.owl
formula: C21H23NO5
inchi: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
inchikey: GVGLGOZIDCSQPN-PVHGPHFFSA-N
mass: 369.41100
monoisotopicmass: 369.158
has_alternative_id: CHEBI:24528
has_alternative_id: CHEBI:5680
database_cross_reference: CAS:561-27-3
database_cross_reference: DrugBank:DB01452
database_cross_reference: Drug_Central:4412
database_cross_reference: KEGG:C06534
database_cross_reference: KEGG:D07286
database_cross_reference: PMID:10454516
database_cross_reference: PMID:11441925
database_cross_reference: PMID:11448454
database_cross_reference: PMID:11557911
database_cross_reference: PMID:12965116
database_cross_reference: PMID:14534521
database_cross_reference: PMID:15212982
database_cross_reference: PMID:15213301
database_cross_reference: PMID:15550572
database_cross_reference: PMID:15772255
database_cross_reference: PMID:15843500
database_cross_reference: PMID:16076083
database_cross_reference: PMID:16333714
database_cross_reference: PMID:20331562
database_cross_reference: PMID:20649590
database_cross_reference: PMID:20735218
database_cross_reference: PMID:20810225
database_cross_reference: PMID:20855171
database_cross_reference: PMID:21235340
database_cross_reference: PMID:21309955
database_cross_reference: PMID:21362452
database_cross_reference: PMID:21452028
database_cross_reference: PMID:21527184
database_cross_reference: PMID:21568984
database_cross_reference: PMID:21608377
database_cross_reference: PMID:21734607
database_cross_reference: PMID:21740578
database_cross_reference: PMID:2352148
database_cross_reference: PMID:8858977
database_cross_reference: PMID:8893832
database_cross_reference: PMID:9918543
database_cross_reference: Reaxys:99261
database_cross_reference: Wikipedia:Heroin
has_exact_synonym: 17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate
has_exact_synonym: Heroin
has_obo_namespace: chebi_ontology
has_related_synonym: (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)
has_related_synonym: 3,6-Diacetylmorphine
has_related_synonym: 7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate
has_related_synonym: Diacetylmorphine
has_related_synonym: Diamorphine
has_related_synonym: O,O'-Diacetylmorphine
id: CHEBI:27808
in_subset: 3 STAR

resorcinol
type: Class
subclass of: benzenediol
subclass of: CHEBI_33572
definition: A benzenediol that is benzene dihydroxylated at positions 1 and 3.
imported from: chebi.owl
formula: C6H6O2
inchi: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
inchikey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
mass: 110.11064
monoisotopicmass: 110.037
smiles: Oc1cccc(O)c1
has_alternative_id: CHEBI:26532
has_alternative_id: CHEBI:45349
has_alternative_id: CHEBI:8812
database_cross_reference: Beilstein:906905
database_cross_reference: CAS:108-46-3
database_cross_reference: Drug_Central:3524
database_cross_reference: Gmelin:26734
database_cross_reference: HMDB:HMDB0032037
database_cross_reference: KEGG:C01751
database_cross_reference: KEGG:D00133
database_cross_reference: KNApSAcK:C00002671
database_cross_reference: MetaCyc:CPD-623
database_cross_reference: PDBeChem:RCO
database_cross_reference: PMID:11792395
database_cross_reference: PMID:23352755
database_cross_reference: PMID:24269627
database_cross_reference: PMID:3263257
database_cross_reference: Reaxys:906905
database_cross_reference: UM-BBD_compID:c0265
database_cross_reference: Wikipedia:Resorcinol
has_exact_synonym: RESORCINOL
has_exact_synonym: Resorcinol
has_exact_synonym: benzene-1,3-diol
has_exact_synonym: resorcinol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-Benzenediol
has_related_synonym: 1,3-Dihydroxybenzene
has_related_synonym: 1,3-Dihydroxybenzol
has_related_synonym: Resorcin
has_related_synonym: Resorzin
has_related_synonym: m-Hydroquinone
has_related_synonym: m-hydroxyphenol
id: CHEBI:27810
in_subset: 3 STAR

(5-hydroxyindol-3-yl)acetic acid
type: Class
subclass of: indole-3-acetic acids
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_62622
definition: A member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5.
imported from: chebi.owl
formula: C10H9NO3
inchi: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
inchikey: DUUGKQCEGZLZNO-UHFFFAOYSA-N
mass: 191.18340
monoisotopicmass: 191.058
smiles: OC(=O)Cc1c[nH]c2ccc(O)cc12
has_alternative_id: CHEBI:20585
has_alternative_id: CHEBI:2071
database_cross_reference: Beilstein:168797
database_cross_reference: CAS:54-16-0
database_cross_reference: HMDB:HMDB0000763
database_cross_reference: KEGG:C05635
database_cross_reference: KNApSAcK:C00000104
database_cross_reference: MetaCyc:5-HYDROXYINDOLE_ACETATE
database_cross_reference: PMID:11063613
database_cross_reference: PMID:11113939
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:168797
database_cross_reference: Wikipedia:5-Hydroxyindoleacetic_acid
has_exact_synonym: (5-hydroxy-1H-indol-3-yl)acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 5-HIAA
has_related_synonym: 5-Hydroxy-1H-indole-3-acetic acid
has_related_synonym: 5-Hydroxyindol-3-ylacetic acid
has_related_synonym: 5-Hydroxyindole-3-acetic acid
has_related_synonym: 5-Hydroxyindoleacetic acid
id: CHEBI:27823
in_subset: 3 STAR

thiamine(1+) aldehyde
type: Class
subclass of: thiamine
subclass of: CHEBI_49104
imported from: chebi.owl
formula: C12H15N4OS
inchi: InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1
inchikey: YLTKXCQXTWMOIT-UHFFFAOYSA-N
mass: 263.33986
monoisotopicmass: 263.097
smiles: [H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C
has_alternative_id: CHEBI:26947
has_alternative_id: CHEBI:9535
database_cross_reference: KEGG:C05856
has_exact_synonym: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium
has_obo_namespace: chebi_ontology
has_related_synonym: Thiamin aldehyde
has_related_synonym: Thiamine aldehyde
id: CHEBI:27824
in_subset: 3 STAR

sodium azide
type: Class
subclass of: CHEBI_38702
definition: The sodium salt of hydrogen azide (hydrazoic acid).
imported from: chebi.owl
formula: N3Na
inchi: InChI=1S/N3.Na/c1-3-2;/q-1;+1
inchikey: PXIPVTKHYLBLMZ-UHFFFAOYSA-N
mass: 65.00990
monoisotopicmass: 64.999
smiles: [Na+].[N-]=[N+]=[N-]
database_cross_reference: CAS:26628-22-8
database_cross_reference: Wikipedia:Sodium_azide
has_obo_namespace: chebi_ontology
has_related_synonym: Azoture de sodium
has_related_synonym: Hydrazoic acid, sodium salt
has_related_synonym: Natriumazid
id: CHEBI:278547
in_subset: 3 STAR

acetamide
type: Class
subclass of: acetamides
subclass of: monocarboxylic acid amide
subclass of: CHEBI_83628
definition: A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.
imported from: chebi.owl
formula: C2H5NO
inchi: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
inchikey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
mass: 59.06724
monoisotopicmass: 59.037
smiles: CC(N)=O
has_alternative_id: CHEBI:22159
has_alternative_id: CHEBI:2385
has_alternative_id: CHEBI:40563
database_cross_reference: Beilstein:1071207
database_cross_reference: CAS:60-35-5
database_cross_reference: DrugBank:DB02736
database_cross_reference: Gmelin:1500
database_cross_reference: KEGG:C06244
database_cross_reference: LINCS:LSM-37224
database_cross_reference: PDBeChem:ACM
database_cross_reference: UM-BBD_compID:c0658
has_exact_synonym: ACETAMIDE
has_exact_synonym: Acetamide
has_exact_synonym: acetamide
has_obo_namespace: chebi_ontology
has_related_synonym: Acetamid
has_related_synonym: Azetamid
has_related_synonym: CH3CONH2
has_related_synonym: Essigsaeureamid
has_related_synonym: Ethanamid
has_related_synonym: acetic acid amide
has_related_synonym: ethanamide
has_related_synonym: methanecarboxamide
id: CHEBI:27856
in_subset: 3 STAR

(1->4)-beta-D-mannan
type: Class
subclass of: mannan
subclass of: CHEBI_61266
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A mannan composed from D-mannan residues joined by beta-(1->4) linkages.
imported from: chebi.owl
formula: (C6H10O5)nH2O
has_alternative_id: CHEBI:18928
has_alternative_id: CHEBI:546
has_alternative_id: CHEBI:85423
database_cross_reference: CAS:100919-15-1
database_cross_reference: HMDB:HMDB0006952
database_cross_reference: KEGG:C02492
database_cross_reference: KEGG:G10532
has_exact_synonym: (1->4)-beta-D-mannan
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-beta-D-Mannan
has_related_synonym: beta-1,4-Mannan
id: CHEBI:27857
in_subset: 3 STAR

antheraxanthin
type: Class
subclass of: CHEBI_35307
subclass of: Restriction
  on property: has role
  some values from: biological pigment
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta.
imported from: chebi.owl
formula: C40H56O3
inchikey: OFNSUWBAQRCHAV-OYQUVCAXSA-N
mass: 584.87084
monoisotopicmass: 584.423
has_alternative_id: CHEBI:22566
has_alternative_id: CHEBI:2749
database_cross_reference: Beilstein:101042
database_cross_reference: CAS:640-03-9
database_cross_reference: HMDB:HMDB0035831
database_cross_reference: KEGG:C08579
database_cross_reference: KNApSAcK:C00003760
database_cross_reference: LIPID_MAPS_instance:LMPR01070262
database_cross_reference: MetaCyc:CPD1F-131
database_cross_reference: PMID:18942838
database_cross_reference: PMID:23820691
database_cross_reference: PMID:24039824
database_cross_reference: PMID:24334196
database_cross_reference: Reaxys:101042
has_exact_synonym: (3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol
has_exact_synonym: Antheraxanthin
has_obo_namespace: chebi_ontology
has_related_synonym: 5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol
has_related_synonym: all-trans-antheraxanthin
id: CHEBI:27867
in_subset: 3 STAR

6-methylpretetramide
type: Class
subclass of: pretetramide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_81646
definition: A member of the class of pretetramides in which the only additional substituent is a methyl group at position 6.
imported from: chebi.owl
formula: C20H15NO6
inchi: InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)
inchikey: WBDQDVXPSGTJAV-UHFFFAOYSA-N
mass: 365.337
monoisotopicmass: 365.090
has_alternative_id: CHEBI:20742
has_alternative_id: CHEBI:2217
database_cross_reference: KEGG:C06629
database_cross_reference: MetaCyc:CPD-19273
database_cross_reference: PMID:17631493
database_cross_reference: PMID:18422316
database_cross_reference: PMID:5170050
database_cross_reference: PMID:5690075
database_cross_reference: Reaxys:2188603
has_exact_synonym: 1,3,10,11,12-pentahydroxy-6-methyltetracene-2-carboxamide
has_obo_namespace: chebi_ontology
has_related_synonym: 6-methylpretetramid
id: CHEBI:27879
in_subset: 3 STAR

chlorophyll b
type: Class
subclass of: chlorophyll
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38209
imported from: chebi.owl
formula: C55H70MgN4O6
inchi: InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
inchikey: NSMUHPMZFPKNMZ-VBYMZDBQSA-M
mass: 907.47266
mass: 907.47300
monoisotopicmass: 906.515
has_alternative_id: CHEBI:23158
has_alternative_id: CHEBI:3632
has_alternative_id: CHEBI:48802
database_cross_reference: Beilstein:1208909
database_cross_reference: Beilstein:4651995
database_cross_reference: CAS:519-62-0
database_cross_reference: COMe:MOL000004
database_cross_reference: Gmelin:632951
database_cross_reference: KEGG:C05307
database_cross_reference: KNApSAcK:C00007376
database_cross_reference: PDBeChem:CHL
has_exact_synonym: CHLOROPHYLL B
has_exact_synonym: Chlorophyll b
has_exact_synonym: [methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium
has_exact_synonym: chlorophyll b
has_obo_namespace: chebi_ontology
has_related_synonym: (SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium
id: CHEBI:27888
in_subset: 3 STAR

S-sulfo-L-cysteine
type: Class
subclass of: CHEBI_37827
subclass of: CHEBI_47910
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: An S-substituted L-cysteine where the S-substituent is specified as a sulfo group.
imported from: chebi.owl
formula: C3H7NO5S2
inchi: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
inchikey: NOKPBJYHPHHWAN-REOHCLBHSA-N
mass: 201.22100
monoisotopicmass: 200.977
smiles: N[C@@H](CSS(O)(=O)=O)C(O)=O
has_alternative_id: CHEBI:22075
has_alternative_id: CHEBI:8974
database_cross_reference: CAS:1637-71-4
database_cross_reference: KEGG:C05824
database_cross_reference: PDBeChem:CSU
database_cross_reference: PMID:20179139
database_cross_reference: PMID:23392866
database_cross_reference: PMID:23430915
database_cross_reference: PMID:24285094
database_cross_reference: PMID:962465
database_cross_reference: Reaxys:1726832
has_exact_synonym: 3-(sulfosulfanyl)-L-alanine
has_exact_synonym: S-Sulfo-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: Cysteine-S-sulfate
has_related_synonym: Cysteine-S-sulfonate
has_related_synonym: Cysteinyl-S-sulfonate
has_related_synonym: Cysteinyl-S-sulfonic acid
has_related_synonym: L-Cysteine hydrogen sulfate
has_related_synonym: L-cysteine S-sulfate
has_related_synonym: S-Sulfocysteine
has_related_synonym: S-Sulphocysteine
has_related_synonym: S-sulfocysteine
has_related_synonym: S-sulpho-L-cysteine
id: CHEBI:27891
in_subset: 3 STAR

tryptophan
type: Class
subclass of: indoles
subclass of: CHEBI_33704
subclass of: CHEBI_33856
definition: An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3.
imported from: chebi.owl
formula: C11H12N2O2
inchi: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
inchikey: QIVBCDIJIAJPQS-UHFFFAOYSA-N
mass: 204.22526
monoisotopicmass: 204.090
smiles: NC(Cc1c[nH]c2ccccc12)C(O)=O
has_alternative_id: CHEBI:27163
has_alternative_id: CHEBI:9769
database_cross_reference: Beilstein:86196
database_cross_reference: CAS:54-12-6
database_cross_reference: Gmelin:4532
database_cross_reference: KEGG:C00806
database_cross_reference: KNApSAcK:C00001396
database_cross_reference: LINCS:LSM-36836
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:86196
database_cross_reference: Wikipedia:Tryptophan
has_exact_synonym: Tryptophan
has_exact_synonym: tryptophan
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-3-(1H-indol-3-yl)propanoic acid
has_related_synonym: Htrp
has_related_synonym: Trp
has_related_synonym: W
has_related_synonym: alpha-Amino-beta-(3-indolyl)-propionic acid
has_related_synonym: alpha-amino-beta-3-indolepropionic acid
has_related_synonym: beta-3-indolylalanine
has_related_synonym: triptofano
has_related_synonym: tryptophane
id: CHEBI:27897
in_subset: 3 STAR

apramycin
type: Class
subclass of: organic heterobicyclic compound
subclass of: CHEBI_47779
subclass of: CHEBI_61800
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: An aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group.
imported from: chebi.owl
formula: C21H41N5O11
inchi: InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
inchikey: XZNUGFQTQHRASN-XQENGBIVSA-N
mass: 539.57710
monoisotopicmass: 539.280
has_alternative_id: CHEBI:40708
database_cross_reference: CAS:37321-09-8
database_cross_reference: DrugBank:DB04626
database_cross_reference: KEGG:C01555
database_cross_reference: KEGG:D02322
database_cross_reference: PDBeChem:AM2
database_cross_reference: PMID:1249675
database_cross_reference: PMID:340441
database_cross_reference: PMID:690031
database_cross_reference: PMID:932851
database_cross_reference: Patent:US3691279
database_cross_reference: Reaxys:4610404
has_exact_synonym: (2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-glucopyranoside
has_exact_synonym: APRAMYCIN
has_exact_synonym: Apramycin
has_obo_namespace: chebi_ontology
has_related_synonym: 4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine
has_related_synonym: 4-O-(3alpha-amino-6alpha-((4-amino-4-deoxy-alpha-D-glucopyranosyl)oxy)-2,3,4,5abeta,6,7,8,8aalpha-octahydro-8beta-hydroxy-7beta-(methylamino)pyrano(3,2-b)pyran-2alpha-yl)-2-deoxy-D-streptamine
has_related_synonym: apramicina
has_related_synonym: apramycin
has_related_synonym: apramycine
has_related_synonym: apramycinum
has_related_synonym: nebramycin II
has_related_synonym: nebramycin factor 2
id: CHEBI:2790
in_subset: 3 STAR

tetracycline
type: Class
subclass of: tetracyclines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria.
imported from: chebi.owl
formula: C22H24N2O8
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
inchikey: OFVLGDICTFRJMM-WESIUVDSSA-N
mass: 444.43460
monoisotopicmass: 444.153
has_alternative_id: CHEBI:26894
has_alternative_id: CHEBI:45729
has_alternative_id: CHEBI:9474
database_cross_reference: Beilstein:2230417
database_cross_reference: CAS:60-54-8
database_cross_reference: DrugBank:DB00759
database_cross_reference: Drug_Central:2611
database_cross_reference: Gmelin:1103368
database_cross_reference: KEGG:C06570
database_cross_reference: KEGG:D00201
database_cross_reference: MetaCyc:CPD0-1414
database_cross_reference: PDBeChem:TAC
database_cross_reference: PMID:11061623
database_cross_reference: PMID:11550419
database_cross_reference: PMID:11744940
database_cross_reference: PMID:12934399
database_cross_reference: PMID:14585720
database_cross_reference: PMID:15825421
database_cross_reference: PMID:15913752
database_cross_reference: PMID:16443056
database_cross_reference: PMID:1650428
database_cross_reference: PMID:16749547
database_cross_reference: PMID:17251127
database_cross_reference: PMID:17260506
database_cross_reference: PMID:18326855
database_cross_reference: PMID:18406588
database_cross_reference: PMID:19032078
database_cross_reference: PMID:19112759
database_cross_reference: PMID:19136803
database_cross_reference: PMID:25286144
database_cross_reference: PMID:26876942
database_cross_reference: Patent:US2699054
database_cross_reference: Patent:US2712517
database_cross_reference: Patent:US2886595
database_cross_reference: Patent:US3005023
database_cross_reference: Patent:US3019173
database_cross_reference: Patent:US3301899
database_cross_reference: Reaxys:2230417
database_cross_reference: Wikipedia:Tetracycline
has_exact_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
has_exact_synonym: TETRACYCLINE
has_exact_synonym: Tetracycline
has_exact_synonym: tetracycline
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: Abramycin
has_related_synonym: Achromycin
has_related_synonym: Anhydrotetracycline
has_related_synonym: Deschlorobiomycin
has_related_synonym: Liquamycin
has_related_synonym: Tetracyclin
has_related_synonym: Tetrazyklin
has_related_synonym: Tsiklomitsin
has_related_synonym: tetracycline
has_related_synonym: tetracyclinum
id: CHEBI:27902
in_subset: 3 STAR

D-erythrose
type: Class
subclass of: CHEBI_33946
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-erythrose
definition: The D-enantiomer of erythrose.
imported from: chebi.owl
formula: C4H8O4
inchi: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
inchikey: YTBSYETUWUMLBZ-IUYQGCFVSA-N
mass: 120.10390
monoisotopicmass: 120.042
smiles: OC[C@@H](O)[C@@H](O)C=O
has_alternative_id: CHEBI:20926
has_alternative_id: CHEBI:4113
database_cross_reference: Beilstein:5805561
database_cross_reference: CAS:583-50-6
database_cross_reference: HMDB:HMDB0002649
database_cross_reference: KEGG:C01796
database_cross_reference: KNApSAcK:C00007412
database_cross_reference: PMID:16901854
database_cross_reference: PMID:22841585
database_cross_reference: PMID:23501397
database_cross_reference: PMID:6229527
database_cross_reference: PMID:6238947
database_cross_reference: Reaxys:5805561
database_cross_reference: Wikipedia:Erythrose
has_exact_synonym: (2R,3R)-2,3,4-trihydroxybutanal
has_exact_synonym: D-Erythrose
has_exact_synonym: D-erythro-tetrose
has_exact_synonym: D-erythrose
has_obo_namespace: chebi_ontology
id: CHEBI:27904
in_subset: 3 STAR

alpha-L-rhamnopyranose
type: Class
subclass of: CHEBI_62346
definition: An L-rhamnopyranose having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
inchikey: SHZGCJCMOBCMKK-HGVZOGFYSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:10293
has_alternative_id: CHEBI:22425
has_alternative_id: CHEBI:45196
has_alternative_id: CHEBI:45460
database_cross_reference: KEGG:C02476
database_cross_reference: KNApSAcK:C00001129
database_cross_reference: PDBeChem:RAM
database_cross_reference: PMID:19443021
database_cross_reference: PMID:23795894
database_cross_reference: PMID:23836132
database_cross_reference: PMID:25568069
database_cross_reference: PMID:27091615
database_cross_reference: PMID:7521740
database_cross_reference: Reaxys:1680354
has_exact_synonym: 6-deoxy-alpha-L-mannopyranose
has_exact_synonym: alpha-L-rhamnopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-6-Deoxy-L-mannose
has_related_synonym: alpha-L-Mannomethylose
has_related_synonym: alpha-L-Rha
has_related_synonym: alpha-L-Rhamnose
has_related_synonym: alpha-L-Rhap
has_related_synonym: alpha-L-rhamnose
id: CHEBI:27907
in_subset: 3 STAR

(1->6)-alpha-D-mannan
type: Class
subclass of: mannan
definition: A mannan consisting of repeating D-mannosyl units joined via alpha-(1->6)-linkages.
imported from: chebi.owl
formula: (C6H10O5)n
has_alternative_id: CHEBI:18955
has_alternative_id: CHEBI:556
database_cross_reference: KEGG:C01654
database_cross_reference: KEGG:G10509
database_cross_reference: PMID:8898075
has_exact_synonym: (1->6)-alpha-D-mannopyranan
has_obo_namespace: chebi_ontology
has_related_synonym: (1->6)-alpha-mannan
has_related_synonym: 1,6-Mannan
has_related_synonym: 1,6-alpha-D-Mannosyloligosaccharide
has_related_synonym: S. cerevisiae mnn 2 mutant mannan (fraction A5)
id: CHEBI:27912
in_subset: 3 STAR

dihydrostreptomycin 3''-phosphate
type: Class
subclass of: streptomycin phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38291
imported from: chebi.owl
formula: C21H42N7O15P
inchi: InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1
inchikey: ISHZQVDNXXXTHD-GOUKQLAUSA-N
mass: 663.57012
monoisotopicmass: 663.248
has_alternative_id: CHEBI:23768
has_alternative_id: CHEBI:4586
database_cross_reference: KEGG:C04191
has_exact_synonym: Dihydrostreptomycin 3''-phosphate
has_exact_synonym: N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine
has_obo_namespace: chebi_ontology
id: CHEBI:27918
in_subset: 3 STAR

sorbose
type: Class
subclass of: ketohexose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A ketohexose often involved in the commercial production of vitamin C. It has been found to occur naturally in grapes.
imported from: chebi.owl
formula: C6H12O6
mass: 180.156
monoisotopicmass: 180.063
has_alternative_id: CHEBI:26727
has_alternative_id: CHEBI:9203
database_cross_reference: KEGG:C01452
database_cross_reference: KEGG:C08356
database_cross_reference: PMID:24619085
database_cross_reference: PMID:24702787
database_cross_reference: Wikipedia:Sorbose
has_exact_synonym: Sorbose
has_obo_namespace: chebi_ontology
has_related_synonym: xylo-Hexulose
id: CHEBI:27922
in_subset: 3 STAR

glycogen (amylose chain)-(1->6)-alpha-D-glucose
type: Class
subclass of: glycogens
imported from: chebi.owl
has_alternative_id: CHEBI:24383
has_alternative_id: CHEBI:5470
database_cross_reference: KEGG:C05743
has_obo_namespace: chebi_ontology
has_related_synonym: Glycogen amylose chain-1,6-alpha-D-glucose
has_related_synonym: glycogen amylose chain-1,6-alpha-D-glucose
id: CHEBI:27927
in_subset: 1 STAR

2,5-dichlorophenol
type: Class
subclass of: dichlorophenol
definition: A dichlorophenol with the chloro substituents at positions 2 and 5.
imported from: chebi.owl
formula: C6H4Cl2O
inchi: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
inchikey: RANCECPPZPIPNO-UHFFFAOYSA-N
mass: 163.00076
monoisotopicmass: 161.964
smiles: Oc1cc(Cl)ccc1Cl
has_alternative_id: CHEBI:19377
has_alternative_id: CHEBI:933
database_cross_reference: CAS:583-78-8
database_cross_reference: HMDB:HMDB0041800
database_cross_reference: KEGG:C06602
database_cross_reference: MetaCyc:25-DICHLOROPHENOL
database_cross_reference: PMID:19247685
database_cross_reference: PMID:9051121
database_cross_reference: Reaxys:1907692
database_cross_reference: UM-BBD_compID:c0545
has_exact_synonym: 2,5-Dichlorophenol
has_exact_synonym: 2,5-dichlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-DCP
id: CHEBI:27929
in_subset: 3 STAR

beta-lactam antibiotic
type: Class
subclass of: organonitrogen heterocyclic antibiotic
subclass of: CHEBI_35627
definition: An organonitrogen heterocyclic antibiotic that contains a beta-lactam ring.
imported from: chebi.owl
has_alternative_id: CHEBI:10427
has_alternative_id: CHEBI:22844
database_cross_reference: KEGG:C03438
database_cross_reference: PMID:19254642
database_cross_reference: PMID:22594007
database_cross_reference: Wikipedia:Beta-lactam_antibiotic
has_obo_namespace: chebi_ontology
has_related_synonym: beta-Lactam antibiotics
has_related_synonym: beta-lactam antibiotics
id: CHEBI:27933
in_subset: 3 STAR

pullulan
type: Class
subclass of: pullulans
subclass of: CHEBI_72813
imported from: chebi.owl
formula: (C37H62O30)n
has_alternative_id: CHEBI:26382
has_alternative_id: CHEBI:8636
database_cross_reference: CAS:9057-02-7
database_cross_reference: KEGG:C00480
database_cross_reference: KEGG:D05363
has_exact_synonym: Pullulan
has_exact_synonym: pullulan
has_obo_namespace: chebi_ontology
id: CHEBI:27941
in_subset: 1 STAR

3'-deoxydihydrostreptomycin 3'',6-bisphosphate
type: Class
subclass of: 3'-deoxydihydrostreptomycin
subclass of: streptomycin phosphate
imported from: chebi.owl
formula: C21H43N7O17P2
inchikey: PVNBAUCASRIGKP-AWMQQPGVSA-N
mass: 727.55062
monoisotopicmass: 727.219
has_alternative_id: CHEBI:1341
has_alternative_id: CHEBI:19846
database_cross_reference: KEGG:C04660
has_exact_synonym: (1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate
id: CHEBI:27944
in_subset: 3 STAR

D-histidine
type: Class
subclass of: D-alpha-amino acid
subclass of: histidine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-histidine
definition: An optically active form of histidine having D-configuration.
imported from: chebi.owl
formula: C6H9N3O2
inchi: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1
inchikey: HNDVDQJCIGZPNO-RXMQYKEDSA-N
mass: 155.15468
monoisotopicmass: 155.069
smiles: N[C@H](Cc1c[nH]cn1)C(O)=O
has_alternative_id: CHEBI:21039
has_alternative_id: CHEBI:4197
has_alternative_id: CHEBI:42063
database_cross_reference: Beilstein:84089
database_cross_reference: CAS:351-50-8
database_cross_reference: Gmelin:83043
database_cross_reference: KEGG:C06419
database_cross_reference: MetaCyc:CPD-12151
database_cross_reference: PDBeChem:DHI
database_cross_reference: PMID:15744050
database_cross_reference: PMID:24852066
database_cross_reference: PMID:80988
database_cross_reference: Reaxys:84089
database_cross_reference: YMDB:YMDB00794
has_exact_synonym: (2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
has_exact_synonym: D-HISTIDINE
has_exact_synonym: D-Histidine
has_exact_synonym: D-histidine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-alpha-Amino-1H-imidazole-4-propionic acid
has_related_synonym: D-Histidin
has_related_synonym: DHI
id: CHEBI:27947
in_subset: 3 STAR

diacylglycerol 2-trimethylaminoethylphosphonate
type: Class
subclass of: CHEBI_33308
subclass of: CHEBI_36567
imported from: chebi.owl
formula: C12H24NO7P
inchi: InChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3
inchikey: SADLPDQPNWOMMM-UHFFFAOYSA-N
mass: 325.296
monoisotopicmass: 325.129
smiles: P(CC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)C)(=O)[O-]
has_alternative_id: CHEBI:23662
has_alternative_id: CHEBI:4483
has_obo_namespace: chebi_ontology
has_related_synonym: diacylglycerol 2-trimethylaminoethylphosphonates
id: CHEBI:27980
in_subset: 3 STAR

muco-inositol
type: Class
subclass of: inositol
definition: An inositol that is cyclohexane-1,2,3,4,5,6-hexol having a (1R,2R,3r,4R,5S,6r)-configuration.
imported from: chebi.owl
formula: C6H12O6
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+
inchikey: CDAISMWEOUEBRE-GNIYUCBRSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10600
has_alternative_id: CHEBI:25421
database_cross_reference: AGR:IND44639579
database_cross_reference: CAS:488-55-1
database_cross_reference: KEGG:C06152
database_cross_reference: PMID:1248014
database_cross_reference: Reaxys:2042262
has_exact_synonym: muco-Inositol
has_exact_synonym: muco-inositol
has_obo_namespace: chebi_ontology
has_related_synonym: (1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol
has_related_synonym: 1,2,4,5/3,6-cyclohexanehexol
id: CHEBI:27987
in_subset: 3 STAR

tungsten
type: Class
subclass of: CHEBI_33350
imported from: chebi.owl
formula: W
inchi: InChI=1S/W
inchikey: WFKWXMTUELFFGS-UHFFFAOYSA-N
mass: 183.84000
monoisotopicmass: 183.951
smiles: [W]
has_alternative_id: CHEBI:27170
has_alternative_id: CHEBI:9779
database_cross_reference: CAS:7440-33-7
database_cross_reference: Gmelin:16317
database_cross_reference: KEGG:C00753
database_cross_reference: PDBeChem:W
database_cross_reference: WebElements:W
has_exact_synonym: Tungsten
has_exact_synonym: tungsten
has_exact_synonym: wolfram
has_obo_namespace: chebi_ontology
has_related_synonym: 74W
has_related_synonym: W
has_related_synonym: Wolfram
has_related_synonym: tungsten atom
has_related_synonym: tungstene
has_related_synonym: tungsteno
has_related_synonym: volframio
has_related_synonym: wolframio
has_related_synonym: wolframium
id: CHEBI:27998
in_subset: 3 STAR

N-acetyl-D-hexosaminide
type: Class
subclass of: hexosaminide
subclass of: CHEBI_63367
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.19990
monoisotopicmass: 220.082
smiles: CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]
has_alternative_id: CHEBI:21596
has_alternative_id: CHEBI:7183
database_cross_reference: KEGG:C03879
has_obo_namespace: chebi_ontology
has_related_synonym: N-Acetyl-beta-D-hexosaminide
has_related_synonym: N-acetyl-D-hexosaminides
id: CHEBI:28000
in_subset: 3 STAR

vancomycin
type: Class
subclass of: glycopeptide
definition: 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.
imported from: chebi.owl
formula: C66H75Cl2N9O24
inchikey: MYPYJXKWCTUITO-LYRMYLQWSA-N
mass: 1449.25336
monoisotopicmass: 1447.430
has_alternative_id: CHEBI:27276
has_alternative_id: CHEBI:49941
has_alternative_id: CHEBI:9931
database_cross_reference: Beilstein:3132
database_cross_reference: CAS:1404-90-6
database_cross_reference: DrugBank:DB00512
database_cross_reference: Drug_Central:2807
database_cross_reference: KEGG:C06689
database_cross_reference: KEGG:D00212
database_cross_reference: KNApSAcK:C00016052
database_cross_reference: MetaCyc:CPD-12245
database_cross_reference: PDBeChem:VAN
database_cross_reference: PMID:11028184
database_cross_reference: PMID:11408222
database_cross_reference: PMID:11688538
database_cross_reference: PMID:11864951
database_cross_reference: PMID:11886013
database_cross_reference: PMID:11980329
database_cross_reference: PMID:12019070
database_cross_reference: PMID:12541895
database_cross_reference: PMID:12852813
database_cross_reference: PMID:13370625
database_cross_reference: PMID:13521912
database_cross_reference: PMID:14605050
database_cross_reference: PMID:14702667
database_cross_reference: PMID:15047516
database_cross_reference: PMID:15081082
database_cross_reference: PMID:15465645
database_cross_reference: PMID:15590714
database_cross_reference: PMID:15792257
database_cross_reference: PMID:16183423
database_cross_reference: PMID:16184232
database_cross_reference: PMID:16420976
database_cross_reference: PMID:16596002
database_cross_reference: PMID:16720708
database_cross_reference: PMID:17027219
database_cross_reference: PMID:17184835
database_cross_reference: PMID:17299012
database_cross_reference: PMID:17594206
database_cross_reference: PMID:18030187
database_cross_reference: PMID:18159039
database_cross_reference: PMID:18162343
database_cross_reference: PMID:18260149
database_cross_reference: PMID:18361944
database_cross_reference: PMID:18462092
database_cross_reference: PMID:18582342
database_cross_reference: PMID:18817166
database_cross_reference: PMID:18983037
database_cross_reference: PMID:19107100
database_cross_reference: PMID:19830166
database_cross_reference: PMID:20956604
database_cross_reference: PMID:21109901
database_cross_reference: PMID:21458937
database_cross_reference: PMID:21466775
database_cross_reference: PMID:21664803
database_cross_reference: PMID:21719238
database_cross_reference: PMID:21951032
database_cross_reference: PMID:22011388
database_cross_reference: PMID:22015328
database_cross_reference: PMID:22027450
database_cross_reference: PMID:22124537
database_cross_reference: Patent:US3067099
database_cross_reference: Reaxys:3132
database_cross_reference: Wikipedia:Vancomycin
has_exact_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
has_exact_synonym: VANCOMYCIN
has_exact_synonym: Vancomycin
has_obo_namespace: chebi_ontology
has_related_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
has_related_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]
has_related_synonym: Vancocin
has_related_synonym: vancomicin

N-acetyl-beta-D-glucosamine
type: Class
subclass of: CHEBI_506227
definition: An N-acetyl-D-glucosamine having beta-configuration at the anomeric centre.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
inchikey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
mass: 221.20780
monoisotopicmass: 221.090
has_alternative_id: CHEBI:21579
has_alternative_id: CHEBI:44166
has_alternative_id: CHEBI:7140
has_alternative_id: CHEBI:7169
database_cross_reference: Beilstein:1247660
database_cross_reference: CAS:7512-17-6
database_cross_reference: Drug_Central:4615
database_cross_reference: Gmelin:721281
database_cross_reference: KEGG:C03878
database_cross_reference: PDB:2FIK
database_cross_reference: PDB:2Q86
database_cross_reference: PDBeChem:NAG
database_cross_reference: PMID:15692805
database_cross_reference: PMID:16537470
database_cross_reference: PMID:17991151
database_cross_reference: PMID:18295796
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: PMID:7521740
database_cross_reference: Reaxys:1247660
has_exact_synonym: 2-acetamido-2-deoxy-beta-D-glucopyranose
has_exact_synonym: 2-acetamido-2-deoxyhexopyranose
has_exact_synonym: N-Acetyl-beta-D-glucosamine
has_exact_synonym: N-acetyl-beta-D-glucosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acetamido-2-deoxy-D-glucose
has_related_synonym: 2-Acetylamino-2-deoxy-D-glucose
has_related_synonym: Acetylglucosamine
has_related_synonym: GlcNAc-beta
has_related_synonym: N-Acetyl-D-glucosamine
has_related_synonym: N-acetylglucosamine
has_related_synonym: betaGlcNAc
id: CHEBI:28009
in_subset: 3 STAR

starch
type: Class
subclass of: CHEBI_37163
subclass of: Restriction
  on property: has_part
  some values from: amylopectin
subclass of: Restriction
  on property: has_part
  some values from: amylose
definition: The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin.
imported from: chebi.owl
has_alternative_id: CHEBI:26750
has_alternative_id: CHEBI:26751
has_alternative_id: CHEBI:9251
database_cross_reference: CAS:9005-25-8
database_cross_reference: KEGG:C00369
database_cross_reference: KEGG:D06507
database_cross_reference: KEGG:G10545
database_cross_reference: Wikipedia:Starch
has_exact_synonym: Starch
has_obo_namespace: chebi_ontology
has_related_synonym: Staerke
has_related_synonym: amidon
has_related_synonym: amylum
id: CHEBI:28017
in_subset: 3 STAR

aldehydo-D-rhamnose
type: Class
subclass of: CHEBI_63150
definition: The open-chain aldehyde form of D-rhamnose.
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1
inchikey: PNNNRSAQSRJVSB-KVTDHHQDSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:21073
has_alternative_id: CHEBI:4229
database_cross_reference: CAS:634-74-2
database_cross_reference: KEGG:C01684
has_exact_synonym: 6-deoxy-D-mannose
has_exact_synonym: D-rhamnose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Deoxy-D-mannose
has_related_synonym: D-Mannomethylose
has_related_synonym: D-Rha
has_related_synonym: D-Rhamnose
id: CHEBI:28029
in_subset: 3 STAR

beta-D-galactoside
type: Class
subclass of: D-galactoside
subclass of: CHEBI_35313
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-galactose
definition: Any D-galactoside having beta-configuration at its anomeric centre.
imported from: chebi.owl
formula: C6H11O6R
mass: 179.14790
monoisotopicmass: 179.056
has_alternative_id: CHEBI:10384
has_alternative_id: CHEBI:22775
has_alternative_id: CHEBI:22776
database_cross_reference: KEGG:C00602
has_exact_synonym: beta-D-Galactoside
has_obo_namespace: chebi_ontology
has_related_synonym: a beta-D-galactoside
has_related_synonym: beta-D-galactopyranoside
has_related_synonym: beta-D-galactosides
id: CHEBI:28034
in_subset: 3 STAR

N-acetyl-D-galactosamine
type: Class
subclass of: N-acetyl-D-hexosamine
subclass of: N-acetylgalactosamine
definition: The D-enantiomer of N-acetylgalactosamine.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1
inchikey: OVRNDRQMDRJTHS-KEWYIRBNSA-N
mass: 221.20784
monoisotopicmass: 221.090
has_alternative_id: CHEBI:21502
has_alternative_id: CHEBI:546804
has_alternative_id: CHEBI:7110
database_cross_reference: Beilstein:1429037
database_cross_reference: CAS:14215-68-0
database_cross_reference: CAS:1811-31-0
database_cross_reference: KEGG:C01132
database_cross_reference: PMID:1429037
database_cross_reference: PMID:15267227
database_cross_reference: PMID:15864747
database_cross_reference: PMID:17905738
database_cross_reference: PMID:21512230
database_cross_reference: PMID:25730476
database_cross_reference: PMID:26788060
database_cross_reference: PMID:26854615
database_cross_reference: PMID:2860067
database_cross_reference: PMID:7688662
database_cross_reference: Reaxys:1429037
has_exact_synonym: 2-acetamido-2-deoxy-D-galactopyranose
has_exact_synonym: N-Acetyl-D-galactosamine
has_exact_synonym: N-acetyl-D-galactosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acetamido-2-deoxy-D-galactose
has_related_synonym: D-GalNAc
has_related_synonym: GalNAc
has_related_synonym: N-Acetyl-D-chondrosamine
id: CHEBI:28037
in_subset: 3 STAR

phenylalanine
type: Class
subclass of: CHEBI_33704
subclass of: CHEBI_33856
definition: An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.
imported from: chebi.owl
formula: C9H11NO2
inchi: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
inchikey: COLNVLDHVKWLRT-UHFFFAOYSA-N
mass: 165.18918
monoisotopicmass: 165.079
smiles: NC(Cc1ccccc1)C(O)=O
has_alternative_id: CHEBI:25984
has_alternative_id: CHEBI:8089
database_cross_reference: Beilstein:1910407
database_cross_reference: CAS:150-30-1
database_cross_reference: Gmelin:50836
database_cross_reference: KEGG:C02057
database_cross_reference: PMID:17439666
database_cross_reference: PMID:22264337
database_cross_reference: Reaxys:1910407
database_cross_reference: Wikipedia:Phenylalanine
has_exact_synonym: 2-amino-3-phenylpropanoic acid
has_exact_synonym: Phenylalanine
has_exact_synonym: phenylalanine
has_obo_namespace: chebi_ontology
has_related_synonym: DL-Phenylalanine
has_related_synonym: F
has_related_synonym: PHE
has_related_synonym: Phenylalanin
has_related_synonym: alpha-Amino-beta-phenylpropionic acid
has_related_synonym: fenilalanina
id: CHEBI:28044
in_subset: 3 STAR

melibiose
type: Class
subclass of: glycosylglucose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1
inchikey: DLRVVLDZNNYCBX-ABXHMFFYSA-N
mass: 342.29650
monoisotopicmass: 342.116
has_alternative_id: CHEBI:20943
has_alternative_id: CHEBI:25182
has_alternative_id: CHEBI:60170
has_alternative_id: CHEBI:6733
database_cross_reference: Beilstein:1292781
database_cross_reference: CAS:585-99-9
database_cross_reference: Gmelin:887780
database_cross_reference: HMDB:HMDB0000048
database_cross_reference: KEGG:C05402
database_cross_reference: KEGG:G01275
database_cross_reference: KNApSAcK:C00001142
database_cross_reference: MetaCyc:MELIBIOSE
database_cross_reference: PMID:12797744
database_cross_reference: PMID:17006649
database_cross_reference: PMID:17724458
database_cross_reference: PMID:19846069
database_cross_reference: PMID:19913595
database_cross_reference: PMID:27577255
database_cross_reference: PMID:27794607
database_cross_reference: PMID:28453942
database_cross_reference: PMID:3290105
database_cross_reference: PMID:718021
database_cross_reference: PMID:7524207
database_cross_reference: Reaxys:1292781
database_cross_reference: Wikipedia:Melibiose
has_exact_synonym: Melibiose
has_exact_synonym: alpha-D-galactopyranosyl-(1->6)-D-glucopyranose
has_exact_synonym: melibiose
has_obo_namespace: chebi_ontology
has_related_synonym: (Gal)1 (Glc)1
has_related_synonym: 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose
has_related_synonym: 6-O-alpha-D-galactopyranosyl-D-glucopyranose
has_related_synonym: D-Melibiose
has_related_synonym: D-mellibiose
has_related_synonym: Gal-alpha(1,6)Glc
has_related_synonym: alpha-D-Gal-(1->6)-D-Glc
has_related_synonym: alpha-D-Galp-(1->6)-D-Glcp
has_related_synonym: alpha-D-galactosyl-(1->6)-D-glucose
id: CHEBI:28053
in_subset: 3 STAR

o-cresol
type: Class
subclass of: cresol
definition: A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene.
imported from: chebi.owl
formula: C7H8O
inchi: InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
inchikey: QWVGKYWNOKOFNN-UHFFFAOYSA-N
mass: 108.13780
monoisotopicmass: 108.058
smiles: Cc1ccccc1O
has_alternative_id: CHEBI:10609
has_alternative_id: CHEBI:25617
database_cross_reference: Beilstein:506917
database_cross_reference: CAS:95-48-7
database_cross_reference: Gmelin:101619
database_cross_reference: HMDB:HMDB0002055
database_cross_reference: KEGG:C01542
database_cross_reference: KNApSAcK:C00030878
database_cross_reference: PDBeChem:JZ0
database_cross_reference: PMID:15687000
database_cross_reference: Reaxys:506917
database_cross_reference: UM-BBD_compID:c0281
database_cross_reference: Wikipedia:O-Cresol
has_exact_synonym: 2-methylphenol
has_exact_synonym: o-Cresol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hydroxy-2-methylbenzene
has_related_synonym: 2-Hydroxytoluene
has_related_synonym: 2-cresol
has_related_synonym: 2-hydroxy-1-methylbenzene
has_related_synonym: 2-hydroxytoluene
has_related_synonym: o-Kresol
has_related_synonym: o-Methylphenol
has_related_synonym: o-cresylic acid
has_related_synonym: ortho-cresol
has_related_synonym: orthocresol
id: CHEBI:28054
in_subset: 3 STAR

amylopectin
type: Class
subclass of: CHEBI_65212
definition: A polydisperse highly branched polysaccharide derivative composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues.
imported from: chebi.owl
has_alternative_id: CHEBI:22538
has_alternative_id: CHEBI:2693
database_cross_reference: CAS:9037-22-3
database_cross_reference: KEGG:C00317
has_exact_synonym: Amylopectin
has_obo_namespace: chebi_ontology
id: CHEBI:28057
in_subset: 3 STAR

alpha-D-galactose
type: Class
subclass of: CHEBI 4139
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_42905
definition: D-Galactopyranose having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10231
has_alternative_id: CHEBI:22373
has_alternative_id: CHEBI:42741
database_cross_reference: Beilstein:1281609
database_cross_reference: CAS:26566-61-0
database_cross_reference: CAS:3646-73-9
database_cross_reference: CAS:59-23-4
database_cross_reference: Drug_Central:1271
database_cross_reference: Gmelin:648638
database_cross_reference: KEGG:C00984
database_cross_reference: KEGG:C01582
database_cross_reference: KEGG:D04291
database_cross_reference: KNApSAcK:C00001119
database_cross_reference: PDBeChem:GLA
database_cross_reference: PMID:17991151
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: PMID:7521740
database_cross_reference: PMID:8154046
database_cross_reference: Reaxys:1281609
has_exact_synonym: alpha-D-Galactose
has_exact_synonym: alpha-D-galactopyranose
has_exact_synonym: alpha-D-galactose
has_obo_namespace: chebi_ontology
has_related_synonym: ALPHA D-GALACTOSE
has_related_synonym: Gal-alpha
has_related_synonym: alpha-D-Gal
id: CHEBI:28061
in_subset: 3 STAR

2-deoxy-2,3-dehydro-N-acetylneuraminic acid
type: Class
subclass of: N-acetylneuraminic acids
definition: N-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria.
imported from: chebi.owl
formula: C11H17NO8
inchi: InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
inchikey: JINJZWSZQKHCIP-UFGQHTETSA-N
mass: 291.25462
monoisotopicmass: 291.095
has_alternative_id: CHEBI:1073
has_alternative_id: CHEBI:19548
database_cross_reference: Beilstein:1324941
database_cross_reference: CAS:24967-27-9
database_cross_reference: KEGG:C04580
database_cross_reference: PDBeChem:DAN
database_cross_reference: PMID:11746676
database_cross_reference: Reaxys:1324941
has_exact_synonym: 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
has_exact_synonym: 5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Neu2en5Ac
id: CHEBI:28062
in_subset: 3 STAR

gentiobiose
type: Class
subclass of: glycosylglucose
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glycosylglucose consisting of two D-glucopyranose units connected by a beta-(1->6)-linkage.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1
inchikey: DLRVVLDZNNYCBX-CQUJWQHSSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:24214
has_alternative_id: CHEBI:5318
has_alternative_id: CHEBI:60806
database_cross_reference: CAS:554-91-6
database_cross_reference: KEGG:C08240
database_cross_reference: PMID:24274485
database_cross_reference: PMID:24338885
database_cross_reference: PMID:4640505
database_cross_reference: PMID:7536675
database_cross_reference: Reaxys:4875396
database_cross_reference: Wikipedia:Gentiobiose
has_exact_synonym: Gentiobiose
has_exact_synonym: beta-D-glucopyranosyl-(1->6)-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-beta-D-glucopyranosyl-D-glucopyranose
has_related_synonym: 6-O-beta-D-glucopyranosyl-D-glucose
has_related_synonym: D-Glc(beta1->6)D-Glc
has_related_synonym: beta-D-Glc-(1->6)-D-Glc
has_related_synonym: beta-D-Glcp-(1->6)-D-Glcp
has_related_synonym: beta-D-glucopyranosyl-(1->6)-D-glucose
has_related_synonym: beta-D-glucosyl-(1->6)-D-glucose
id: CHEBI:28066
in_subset: 3 STAR

all-trans-zeta-carotene
type: Class
subclass of: zeta-carotene
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: The all-trans-isomer of zeta-carotene.
imported from: chebi.owl
formula: C40H60
inchikey: BIWLELKAFXRPDE-WTXAYMOSSA-N
mass: 540.90440
monoisotopicmass: 540.470
has_alternative_id: CHEBI:10737
database_cross_reference: Beilstein:1717390
database_cross_reference: KEGG:C05430
database_cross_reference: KNApSAcK:C00000934
database_cross_reference: LIPID_MAPS_instance:LMPR01070256
database_cross_reference: MetaCyc:CPD1F-98
database_cross_reference: PMID:1396714
database_cross_reference: PMID:16657570
database_cross_reference: Reaxys:1717390
database_cross_reference: Wikipedia:Zeta-Carotene
has_exact_synonym: 7,8,7',8'-tetrahydro-psi,psi-carotene
has_exact_synonym: all-trans-zeta-carotene
has_obo_namespace: chebi_ontology
has_related_synonym: (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene
has_related_synonym: zeta-Carotene
id: CHEBI:28068
in_subset: 3 STAR

uridine 2'-phosphate
type: Class
subclass of: uridine phosphate
subclass of: CHEBI_37651
definition: A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase
imported from: chebi.owl
formula: C9H13N2O9P
inchi: InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: HQIDPEYTETUCNF-XVFCMESISA-N
mass: 324.18130
monoisotopicmass: 324.036
has_alternative_id: CHEBI:27228
has_alternative_id: CHEBI:46247
has_alternative_id: CHEBI:9894
database_cross_reference: Beilstein:50670
database_cross_reference: CAS:131-83-9
database_cross_reference: KEGG:C03031
database_cross_reference: PDBeChem:U2P
has_exact_synonym: 2'-uridylic acid
has_exact_synonym: Uridine 2'-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: Uridine 2'-monophosphate
id: CHEBI:28070
in_subset: 3 STAR

2-amino-2-methylbutanoic acid
type: Class
subclass of: branched-chain amino acid
subclass of: CHEBI_83925
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
imported from: chebi.owl
formula: C5H11NO2
inchi: InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)
inchikey: GCHPUFAZSONQIV-UHFFFAOYSA-N
mass: 117.147
monoisotopicmass: 117.079
smiles: CCC(C)(N)C(O)=O
has_alternative_id: CHEBI:19445
has_alternative_id: CHEBI:992
database_cross_reference: KEGG:C03571
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-2-methylbutanoate
has_related_synonym: 2-amino-2-methylbutanoate
id: CHEBI:28075
in_subset: 1 STAR

rifampicin
type: Class
subclass of: rifamycins
subclass of: CHEBI_38532
subclass of: CHEBI_46847
subclass of: CHEBI_46920
subclass of: CHEBI_59779
subclass of: CHEBI_72588
definition: 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)
imported from: chebi.owl
formula: C43H58N4O12
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
inchikey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
mass: 822.94020
monoisotopicmass: 822.405
has_alternative_id: CHEBI:26577
has_alternative_id: CHEBI:45308
has_alternative_id: CHEBI:8858
database_cross_reference: Beilstein:5723476
database_cross_reference: CAS:13292-46-1
database_cross_reference: DrugBank:DB01045
database_cross_reference: HMDB:HMDB0015179
database_cross_reference: KEGG:C06688
database_cross_reference: KEGG:D00211
database_cross_reference: PDBeChem:RFP
database_cross_reference: PMID:11600355
database_cross_reference: PMID:14665784
database_cross_reference: PMID:14670633
database_cross_reference: PMID:15331348
database_cross_reference: PMID:15383168
database_cross_reference: PMID:15705662
database_cross_reference: PMID:16159084
database_cross_reference: PMID:16515773
database_cross_reference: PMID:17828712
database_cross_reference: PMID:18332862
database_cross_reference: PMID:19386087
database_cross_reference: PMID:19458074
database_cross_reference: PMID:19723399
database_cross_reference: PMID:24718527
database_cross_reference: PMID:26725427
database_cross_reference: PMID:26819743
database_cross_reference: PMID:27082586
database_cross_reference: PMID:27143080
database_cross_reference: PMID:27182275
database_cross_reference: PMID:27242224
database_cross_reference: PMID:27470132
database_cross_reference: PMID:27569735
database_cross_reference: PMID:27617596
database_cross_reference: PMID:27640793
database_cross_reference: PMID:27755552
database_cross_reference: PMID:27795624
database_cross_reference: PMID:27883163
database_cross_reference: PMID:27965540
database_cross_reference: PMID:27993874
database_cross_reference: PMID:28081169
database_cross_reference: PMID:28118809
database_cross_reference: PMID:28181840
database_cross_reference: PMID:28184157
database_cross_reference: PMID:28207542
database_cross_reference: PMID:28262820
database_cross_reference: Patent:NL6509961
database_cross_reference: Patent:US3342810
database_cross_reference: Reaxys:5723476
database_cross_reference: Wikipedia:Rifampicin
has_exact_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
has_exact_synonym: Rifampicin
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV
has_related_synonym: RFP
has_related_synonym: Rifampin
has_related_synonym: rifamcin
has_related_synonym: rifampicin
has_related_synonym: rifampicina
has_related_synonym: rifampicinum
id: CHEBI:28077
in_subset: 3 STAR

4-chlorophenol
type: Class
subclass of: CHEBI_38857
definition: A monochlorophenol substituted at the pare position by a chlorine atom.
imported from: chebi.owl
formula: C6H5ClO
inchi: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchikey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
mass: 128.55600
monoisotopicmass: 128.003
smiles: Oc1ccc(Cl)cc1
has_alternative_id: CHEBI:1807
has_alternative_id: CHEBI:20340
database_cross_reference: Beilstein:507004
database_cross_reference: CAS:106-48-9
database_cross_reference: Gmelin:2902
database_cross_reference: KEGG:C02124
database_cross_reference: KEGG:D00149
database_cross_reference: LINCS:LSM-2913
database_cross_reference: MetaCyc:CPD-10870
database_cross_reference: PDBeChem:4CH
database_cross_reference: PMID:10848923
database_cross_reference: PMID:24279624
database_cross_reference: PMID:24390833
database_cross_reference: PMID:24473310
database_cross_reference: PMID:24583212
database_cross_reference: PMID:24725749
database_cross_reference: PMID:24762698
database_cross_reference: PMID:24794625
database_cross_reference: PMID:24926596
database_cross_reference: Reaxys:507004
database_cross_reference: UM-BBD_compID:c0295
has_exact_synonym: 4-Chlorophenol
has_exact_synonym: 4-chlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: Parachlorophenol
has_related_synonym: p-Chlorophenol
has_related_synonym: p-chlorophenol
id: CHEBI:28078
in_subset: 3 STAR

beta-L-arabinoside
type: Class
subclass of: arabinoside
imported from: chebi.owl
has_alternative_id: CHEBI:10422
has_alternative_id: CHEBI:22818
database_cross_reference: KEGG:C02761
has_exact_synonym: beta-L-Arabinoside
has_obo_namespace: chebi_ontology
has_related_synonym: beta-L-arabinosides
id: CHEBI:28079
in_subset: 3 STAR

3-(carbamoyloxymethyl)cephalosporin
type: Class
subclass of: cephalosporin
imported from: chebi.owl
has_alternative_id: CHEBI:1462
has_alternative_id: CHEBI:19970
database_cross_reference: KEGG:C03674
has_obo_namespace: chebi_ontology
has_related_synonym: 3-(carbamoyloxymethyl)cephalosporins
has_related_synonym: 3-Carbamoyloxymethylcephem
id: CHEBI:28084
in_subset: 3 STAR

glycogen
type: Class
subclass of: glycogens
definition: A polydisperse, highly branched glucan composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage, joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some cumulative alpha(1->6) links also may occur. The branches in glycogen typically contain 8 to 12 glucose residues.
imported from: chebi.owl
has_alternative_id: CHEBI:24379
has_alternative_id: CHEBI:5466
database_cross_reference: CAS:9005-79-2
database_cross_reference: KEGG:C00182
has_exact_synonym: Glycogen
has_obo_namespace: chebi_ontology
has_related_synonym: animal starch
has_related_synonym: liver starch
id: CHEBI:28087
in_subset: 3 STAR

kanamycin B
type: Class
subclass of: kanamycins
imported from: chebi.owl
formula: C18H37N5O10
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
inchikey: SKKLOUVUUNMCJE-FQSMHNGLSA-N
mass: 483.51390
monoisotopicmass: 483.254
has_alternative_id: CHEBI:14489
has_alternative_id: CHEBI:24948
has_alternative_id: CHEBI:24949
has_alternative_id: CHEBI:6107
database_cross_reference: Beilstein:61646
database_cross_reference: CAS:4696-76-8
database_cross_reference: Drug_Central:1520
database_cross_reference: KEGG:C00825
database_cross_reference: KEGG:D07497
database_cross_reference: KNApSAcK:C00018692
database_cross_reference: PDBeChem:9CS
has_exact_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
has_exact_synonym: Kanamycin B
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-amino-2'-deoxykanamycin
has_related_synonym: Bekanamycin
has_related_synonym: Nebramycin V
has_related_synonym: Nebramycin factor 5
has_related_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
id: CHEBI:28098
in_subset: 3 STAR

amylose
type: Class
subclass of: CHEBI_37163
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage.
imported from: chebi.owl
formula: (C6H10O5)nH2O
mass: 0.0
has_alternative_id: CHEBI:22539
has_alternative_id: CHEBI:2694
database_cross_reference: CAS:9005-82-7
database_cross_reference: HMDB:HMDB0003403
database_cross_reference: KEGG:C00718
database_cross_reference: KEGG:D02329
database_cross_reference: KEGG:G10495
database_cross_reference: PMID:24162153
database_cross_reference: PMID:24299760
database_cross_reference: PMID:24491702
database_cross_reference: PMID:24505384
database_cross_reference: Reaxys:8194785
database_cross_reference: Wikipedia:Amylose
has_exact_synonym: (1->4)-alpha-D-glucopyranan
has_exact_synonym: Amylose
has_obo_namespace: chebi_ontology
has_related_synonym: (1,4-alpha-D-Glucosyl)n
has_related_synonym: (1,4-alpha-D-Glucosyl)n+1
has_related_synonym: (1,4-alpha-D-Glucosyl)n-1
has_related_synonym: 1,4-alpha-D-Glucan
has_related_synonym: 4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose
has_related_synonym: Amylose chain
id: CHEBI:28102
in_subset: 3 STAR

4-chlorobenzaldehyde
type: Class
subclass of: benzaldehydes
subclass of: CHEBI_83403
imported from: chebi.owl
formula: C7H5ClO
inchi: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
inchikey: AVPYQKSLYISFPO-UHFFFAOYSA-N
mass: 140.567
monoisotopicmass: 140.003
smiles: Clc1ccc(C=O)cc1
has_alternative_id: CHEBI:1802
has_alternative_id: CHEBI:20332
database_cross_reference: CAS:104-88-1
database_cross_reference: KEGG:C06648
database_cross_reference: UM-BBD_compID:c0418
has_exact_synonym: 4-Chlorobenzaldehyde
has_exact_synonym: 4-chlorobenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 4-chloranylbenzaldehyde
id: CHEBI:28105
in_subset: 1 STAR

loracarbef anion
type: Class
subclass of: CHEBI_55504
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_47544
definition: The conjugate base of loracarbef.
imported from: chebi.owl
formula: C16H15ClN3O4
inchi: InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1
inchikey: JAPHQRWPEGVNBT-UTUOFQBUSA-M
mass: 348.76100
monoisotopicmass: 348.075
has_exact_synonym: (6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
has_exact_synonym: 7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: loracarbef
id: CHEBI:281056
in_subset: 3 STAR

methylcobalamin
type: Class
subclass of: cobalamins
imported from: chebi.owl
formula: C63H91CoN13O14P
inchikey: JEWJRMKHSMTXPP-WZHZPDAFSA-L
mass: 1344.38230
monoisotopicmass: 1343.588
has_alternative_id: CHEBI:25291
has_alternative_id: CHEBI:48831
has_alternative_id: CHEBI:6869
database_cross_reference: CAS:13422-55-4
database_cross_reference: COMe:MOL000085
database_cross_reference: DrugBank:DB03614
database_cross_reference: Gmelin:124528
database_cross_reference: KEGG:C06453
database_cross_reference: KEGG:D03246
database_cross_reference: PDBeChem:COB
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide
has_exact_synonym: Methylcobalamin
has_exact_synonym: methylcobalamin
has_obo_namespace: chebi_ontology
has_related_synonym: CO-METHYLCOBALAMIN
has_related_synonym: MeCbl
has_related_synonym: mecobalamin
has_related_synonym: methylcob(III)alamin
id: CHEBI:28115
in_subset: 3 STAR

L-fructose
type: Class
subclass of: fructose
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:21290
has_alternative_id: CHEBI:6216
database_cross_reference: CAS:7776-48-9
database_cross_reference: KEGG:C01719
has_exact_synonym: L-Fructose
has_exact_synonym: L-arabino-hexulose
has_exact_synonym: L-fructose
has_obo_namespace: chebi_ontology
has_related_synonym: L-Fru
has_related_synonym: L-arabino-Hexulose
id: CHEBI:28120
in_subset: 3 STAR

diethanolamine
type: Class
subclass of: ethanolamines
subclass of: Restriction
  on property: has functional parent
  some values from: ethanolamine
definition: A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent.
imported from: chebi.owl
formula: C4H11NO2
inchi: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
inchikey: ZBCBWPMODOFKDW-UHFFFAOYSA-N
mass: 105.13568
monoisotopicmass: 105.079
smiles: OCCNCCO
has_alternative_id: CHEBI:23706
has_alternative_id: CHEBI:4519
database_cross_reference: CAS:111-42-2
database_cross_reference: HMDB:HMDB0004437
database_cross_reference: KEGG:C06772
database_cross_reference: KEGG:D02337
database_cross_reference: LINCS:LSM-26236
database_cross_reference: PMID:12571685
database_cross_reference: PMID:15304302
database_cross_reference: PMID:23567043
database_cross_reference: PMID:24275050
database_cross_reference: Reaxys:605315
database_cross_reference: UM-BBD_compID:c0589
database_cross_reference: Wikipedia:Diethanolamine
has_exact_synonym: 2,2'-iminodiethanol
has_exact_synonym: Diethanolamine
has_exact_synonym: diethanolamine
has_obo_namespace: chebi_ontology
has_related_synonym: H2dea
has_related_synonym: N,N-di(hydroxyethyl)amine
has_related_synonym: bis-(2-hydroxy-ethyl)-amine
has_related_synonym: diolamine
id: CHEBI:28123
in_subset: 3 STAR

all-trans-phytofluene
type: Class
subclass of: phytofluene
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: The all-trans-isomer of phytofluene.
imported from: chebi.owl
formula: C40H62
inchikey: OVSVTCFNLSGAMM-OUOOUFEBSA-N
mass: 542.92028
monoisotopicmass: 542.485
has_alternative_id: CHEBI:8192
database_cross_reference: Beilstein:1730155
database_cross_reference: CAS:540-05-6
database_cross_reference: HMDB:HMDB0002272
database_cross_reference: KEGG:C05414
database_cross_reference: MetaCyc:CPD-7408
database_cross_reference: PMID:1396714
database_cross_reference: PMID:22622065
database_cross_reference: PMID:23411252
database_cross_reference: Reaxys:1730155
has_exact_synonym: 7,8,11,12,7',8'-hexahydro-psi,psi-carotene
has_exact_synonym: all-trans-phytofluene
has_obo_namespace: chebi_ontology
has_related_synonym: (12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene
has_related_synonym: 7,7',8,8',11,12-hexahydro-psi,psi-carotene
has_related_synonym: Phytofluene
id: CHEBI:28129
in_subset: 3 STAR

D-quinovose
type: Class
subclass of: CHEBI_33980
imported from: chebi.owl
formula: C6H12O5
inchi: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1
inchikey: PNNNRSAQSRJVSB-JGWLITMVSA-N
mass: 164.15648
monoisotopicmass: 164.068
has_alternative_id: CHEBI:20713
has_alternative_id: CHEBI:2180
database_cross_reference: CAS:7658-08-4
database_cross_reference: KEGG:C02522
database_cross_reference: KNApSAcK:C00001128
has_exact_synonym: 6-deoxy-D-glucose
has_exact_synonym: D-Quinovose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-Deoxy-D-glucose
has_related_synonym: D-Chinovose
has_related_synonym: D-Epifucose
has_related_synonym: D-Glucomethylose
has_related_synonym: D-Qui
has_related_synonym: Isorhamnose
has_related_synonym: Isorhodeose
id: CHEBI:28140
in_subset: 3 STAR

glycogen (amylose chain)n
type: Class
subclass of: glycogens
imported from: chebi.owl
has_alternative_id: CHEBI:24381
has_alternative_id: CHEBI:5468
database_cross_reference: KEGG:C05734
has_obo_namespace: chebi_ontology
has_related_synonym: Glycogen amylose chain
has_related_synonym: Glycogen amylose chain(n)
has_related_synonym: Glycogen amylose chain(n+3)
has_related_synonym: glycogen amylose chain
has_related_synonym: glycogen amylose chain(n)
has_related_synonym: glycogen amylose chain(n+3)
id: CHEBI:28141
in_subset: 1 STAR

chloral hydrate
type: Class
subclass of: ethanediol
subclass of: CHEBI_36683
subclass of: CHEBI_63733
definition: An organochlorine compound that is the hydrate of trichloroacetaldehyde.
imported from: chebi.owl
formula: C2H3Cl3O2
inchi: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
inchikey: RNFNDJAIBTYOQL-UHFFFAOYSA-N
mass: 165.40300
monoisotopicmass: 163.920
smiles: OC(O)C(Cl)(Cl)Cl
has_alternative_id: CHEBI:23105
has_alternative_id: CHEBI:3600
database_cross_reference: Beilstein:1698497
database_cross_reference: CAS:302-17-0
database_cross_reference: DrugBank:DB01563
database_cross_reference: Drug_Central:586
database_cross_reference: Gmelin:101369
database_cross_reference: KEGG:C06899
database_cross_reference: KEGG:D00265
database_cross_reference: MetaCyc:CPD0-1476
database_cross_reference: UM-BBD_compID:c0011
has_exact_synonym: 2,2,2-trichloroethane-1,1-diol
has_exact_synonym: Chloral hydrate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1,1-trichloro-2,2-dihydroxyethane
has_related_synonym: 1,1,1-trichloro-2,2-ethanediol
has_related_synonym: 2,2,2-trichloro-1,1-ethanediol
has_related_synonym: Aquachloral Supprettes
has_related_synonym: Chloralhydrat
has_related_synonym: Noctec
has_related_synonym: Somnote
has_related_synonym: Trichloracetaldehyd-hydrat
has_related_synonym: chloral monohydrate
has_related_synonym: knockout drops
has_related_synonym: trichloroacetaldehyde hydrate
id: CHEBI:28142
in_subset: 3 STAR

N(2')-acetylgentamycin C1a
type: Class
subclass of: N(2')-acetylgentamycin
imported from: chebi.owl
formula: C21H41N5O8
inchi: InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
inchikey: RLGSXXMFPPOROB-JOYMZIHVSA-N
mass: 491.57914
monoisotopicmass: 491.296
has_alternative_id: CHEBI:12627
has_alternative_id: CHEBI:21804
has_alternative_id: CHEBI:7360
database_cross_reference: KEGG:C03524
has_exact_synonym: (1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
has_exact_synonym: N(2')-acetylgentamycin C1a
has_obo_namespace: chebi_ontology
has_related_synonym: N2'-Acetylgentamicin C1a
id: CHEBI:28147
in_subset: 3 STAR

sodium stibogluconate
type: Class
subclass of: D-gluconate adduct
definition: A D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis.
imported from: chebi.owl
formula: C12H17O17Sb2.9H2O.3Na
formula: C12H35Na3O26Sb2
inchi: InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1
inchikey: YQDGWZZYGYKDLR-UZVLBLASSA-K
mass: 907.88000
monoisotopicmass: 905.919
has_alternative_id: CHEBI:26716
has_alternative_id: CHEBI:9181
database_cross_reference: CAS:16037-91-5
database_cross_reference: DrugBank:DB05630
database_cross_reference: KEGG:C07638
database_cross_reference: KEGG:D00582
has_exact_synonym: Sodium stibogluconate
has_exact_synonym: trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)
has_obo_namespace: chebi_ontology
has_related_synonym: Antimony (V) derivative of sodium gluconate
has_related_synonym: Antimony sodium gluconate
has_related_synonym: Myostibin
has_related_synonym: Pentostam
has_related_synonym: Stibanate
has_related_synonym: Stibanose
has_related_synonym: Stibatin
has_related_synonym: Stibinol
has_related_synonym: estibogluconato sodico
has_related_synonym: natrii stibogluconas
has_related_synonym: sodium stibogluconate
has_related_synonym: stibogluconate de sodium
has_related_synonym: trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate
id: CHEBI:28148
in_subset: 3 STAR

2',4',6'-trihydroxy-3'-formyldihydrochalcone
type: Class
subclass of: benzaldehydes
subclass of: polyphenol
subclass of: CHEBI_71230
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2' ,4' , and 6' and a formyl substituent at position 3'.
imported from: chebi.owl
formula: C16H14O5
inchi: InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2
inchikey: SDPWTOSPDBDEBQ-UHFFFAOYSA-N
mass: 286.27940
monoisotopicmass: 286.084
smiles: Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O
has_alternative_id: CHEBI:19220
has_alternative_id: CHEBI:829
database_cross_reference: CAS:135383-81-2
database_cross_reference: KEGG:C09975
database_cross_reference: KNApSAcK:C00007994
database_cross_reference: PMID:17899027
database_cross_reference: Reaxys:4754321
has_exact_synonym: 2',4',6'-Trihydroxy-3'-formyldihydrochalcone
has_exact_synonym: 2,4,6-trihydroxy-3-(3-phenylpropanoyl)benzaldehyde
has_obo_namespace: chebi_ontology
id: CHEBI:28150
in_subset: 3 STAR

D-asparagine
type: Class
subclass of: D-alpha-amino acid
subclass of: asparagine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-asparagine
definition: An optically active form of asparagine having D-configuration.
imported from: chebi.owl
formula: C4H8N2O3
inchi: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
inchikey: DCXYFEDJOCDNAF-UWTATZPHSA-N
mass: 132.11800
monoisotopicmass: 132.053
smiles: N[C@H](CC(N)=O)C(O)=O
has_alternative_id: CHEBI:20918
has_alternative_id: CHEBI:4107
database_cross_reference: Beilstein:1723526
database_cross_reference: CAS:2058-58-4
database_cross_reference: DrugBank:DB03943
database_cross_reference: Gmelin:101784
database_cross_reference: HMDB:HMDB0033780
database_cross_reference: KEGG:C01905
database_cross_reference: MetaCyc:CPD-3633
database_cross_reference: PDBeChem:DSG
database_cross_reference: PMID:767332
database_cross_reference: Patent:CN101333175
database_cross_reference: Reaxys:1723526
database_cross_reference: YMDB:YMDB00849
has_exact_synonym: D-Asparagine
has_exact_synonym: D-asparagine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2,4-diamino-4-oxobutanoic acid
has_related_synonym: (2R)-2-amino-3-carbamoylpropanoic acid
has_related_synonym: (R)-2-amino-3-carbamoylpropanoic acid
has_related_synonym: D-2-aminosuccinamic acid
has_related_synonym: D-Asparagin
has_related_synonym: D-aspartic acid beta-amide
has_related_synonym: DSG
id: CHEBI:28159
in_subset: 3 STAR

beta-D-xylose
type: Class
subclass of: CHEBI_53455
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
inchikey: SRBFZHDQGSBBOR-KKQCNMDGSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:10412
has_alternative_id: CHEBI:22814
has_alternative_id: CHEBI:46538
database_cross_reference: KEGG:C02096
has_exact_synonym: beta-D-Xylose
has_exact_synonym: beta-D-xylopyranose
has_obo_namespace: chebi_ontology
id: CHEBI:28161
in_subset: 3 STAR

theophylline
type: Class
subclass of: dimethylxanthine
definition: A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea.
imported from: chebi.owl
formula: C7H8N4O2
inchi: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
inchikey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
mass: 180.16418
monoisotopicmass: 180.065
smiles: Cn1c2nc[nH]c2c(=O)n(C)c1=O
has_alternative_id: CHEBI:26940
has_alternative_id: CHEBI:45950
has_alternative_id: CHEBI:9523
database_cross_reference: Beilstein:13463
database_cross_reference: CAS:58-55-9
database_cross_reference: DrugBank:DB00277
database_cross_reference: Drug_Central:2620
database_cross_reference: Gmelin:51226
database_cross_reference: HMDB:HMDB0001889
database_cross_reference: KEGG:C07130
database_cross_reference: KEGG:D00371
database_cross_reference: KNApSAcK:C00001510
database_cross_reference: MetaCyc:CPD-12479
database_cross_reference: PDBeChem:TEP
database_cross_reference: PMID:10796631
database_cross_reference: PMID:10836323
database_cross_reference: PMID:10893702
database_cross_reference: PMID:10921764
database_cross_reference: PMID:11126990
database_cross_reference: PMID:11170036
database_cross_reference: PMID:11200776
database_cross_reference: PMID:11261527
database_cross_reference: PMID:11408152
database_cross_reference: PMID:11826912
database_cross_reference: PMID:11848250
database_cross_reference: PMID:11941393
database_cross_reference: PMID:11949272
database_cross_reference: PMID:11950649
database_cross_reference: PMID:12531775
database_cross_reference: PMID:12836095
database_cross_reference: PMID:14517178
database_cross_reference: PMID:14713563
database_cross_reference: PMID:14988770
database_cross_reference: PMID:15005370
database_cross_reference: PMID:15042504
database_cross_reference: PMID:15202575
database_cross_reference: PMID:15317832
database_cross_reference: PMID:15356646
database_cross_reference: PMID:15483348
database_cross_reference: PMID:15739418
database_cross_reference: PMID:15829161
database_cross_reference: PMID:15902964
database_cross_reference: PMID:15908149
database_cross_reference: PMID:16083514
database_cross_reference: PMID:16651698
database_cross_reference: PMID:16930490
database_cross_reference: PMID:17130682
database_cross_reference: PMID:17207928
database_cross_reference: PMID:18307508
database_cross_reference: PMID:18800032
database_cross_reference: PMID:19559058
database_cross_reference: PMID:19727789
database_cross_reference: PMID:19845735
database_cross_reference: PMID:19888960
database_cross_reference: PMID:21467671
database_cross_reference: PMID:21796703
database_cross_reference: PMID:21834615
database_cross_reference: PMID:22377744
database_cross_reference: PMID:22541679
database_cross_reference: PMID:22541837
database_cross_reference: PMID:22702215
database_cross_reference: PMID:22770225
database_cross_reference: PMID:22771369
database_cross_reference: PMID:22836872
database_cross_reference: PMID:22909172
database_cross_reference: PMID:22915350
database_cross_reference: PMID:22981724
database_cross_reference: PMID:7302609
database_cross_reference: PMID:7389811
database_cross_reference: PMID:7656958

kanamycin C
type: Class
subclass of: kanamycins
imported from: chebi.owl
formula: C18H36N4O11
inchi: InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
inchikey: WZDRWYJKESFZMB-FQSMHNGLSA-N
mass: 484.49880
monoisotopicmass: 484.238
has_alternative_id: CHEBI:24950
has_alternative_id: CHEBI:6108
database_cross_reference: Beilstein:61645
database_cross_reference: CAS:2280-32-2
database_cross_reference: KEGG:C01823
database_cross_reference: KNApSAcK:C00018690
database_cross_reference: MetaCyc:CPD-4823
database_cross_reference: PDBeChem:KNC
has_exact_synonym: (1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
has_exact_synonym: Kanamycin C
has_obo_namespace: chebi_ontology
id: CHEBI:28185
in_subset: 3 STAR

isomaltose
type: Class
subclass of: glycosylglucose
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->6)-linkage.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1
inchikey: DLRVVLDZNNYCBX-RTPHMHGBSA-N
mass: 342.29650
monoisotopicmass: 342.116
has_alternative_id: CHEBI:24901
has_alternative_id: CHEBI:6026
database_cross_reference: HMDB:HMDB0002923
database_cross_reference: KEGG:C00252
database_cross_reference: KEGG:G01318
database_cross_reference: KNApSAcK:C00018660
database_cross_reference: PMID:10649708
database_cross_reference: PMID:12420145
database_cross_reference: PMID:15856492
database_cross_reference: PMID:17439666
database_cross_reference: PMID:18551581
database_cross_reference: PMID:18551697
database_cross_reference: PMID:18552181
database_cross_reference: PMID:18553698
database_cross_reference: PMID:19508914
database_cross_reference: PMID:2279245
database_cross_reference: PMID:2526680
database_cross_reference: PMID:3480987
database_cross_reference: PMID:7573970
database_cross_reference: PMID:8003622
database_cross_reference: PMID:8179179
database_cross_reference: PMID:8890914
database_cross_reference: PMID:9987646
database_cross_reference: Reaxys:1292775
database_cross_reference: Wikipedia:Isomaltose
has_exact_synonym: Isomaltose
has_exact_synonym: alpha-D-glucopyranosyl-(1->6)-D-glucopyranose
has_exact_synonym: isomaltose
has_obo_namespace: chebi_ontology
has_related_synonym: (Glc)2
has_related_synonym: 6-O-alpha-D-glucopyranosyl-D-glucopyranose
has_related_synonym: Brachiose
has_related_synonym: Hunterioside
has_related_synonym: alpha-D-Glc-(1->6)-D-Glc
has_related_synonym: alpha-D-Glcp-(1->6)-D-Glcp
has_related_synonym: alpha-D-glucosyl-(1->6)-D-glucose
id: CHEBI:28189
in_subset: 3 STAR

erythromycin B
type: Class
subclass of: CHEBI_48923
definition: An erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively.
imported from: chebi.owl
formula: C37H67NO12
inchi: InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1
inchikey: IDRYSCOQVVUBIJ-PPGFLMPOSA-N
mass: 717.92742
monoisotopicmass: 717.466
has_alternative_id: CHEBI:23949
has_alternative_id: CHEBI:4842
database_cross_reference: Beilstein:5206722
database_cross_reference: Beilstein:74652
database_cross_reference: CAS:527-75-3
database_cross_reference: KEGG:C06653
database_cross_reference: KEGG:D03098
database_cross_reference: LIPID_MAPS_instance:LMPK04000012
database_cross_reference: MetaCyc:CPD-13805
database_cross_reference: PMID:10669574
database_cross_reference: PMID:20381987
database_cross_reference: PMID:21175699
database_cross_reference: Patent:CN101104631
database_cross_reference: Reaxys:74652
has_exact_synonym: (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
has_exact_synonym: Erythromycin B
has_obo_namespace: chebi_ontology
has_related_synonym: 12-deoxyerythromycin
has_related_synonym: Berythromycin
has_related_synonym: beritromicina
has_related_synonym: berythromycin
has_related_synonym: berythromycine
has_related_synonym: berythromycinum
id: CHEBI:28196
in_subset: 3 STAR

D-galactosamine 1-phosphate
type: Class
subclass of: galactosamine phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: D-galactosamine
definition: A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group.
imported from: chebi.owl
formula: C6H14NO8P
inchi: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
inchikey: YMJBYRVFGYXULK-GASJEMHNSA-N
mass: 259.15106
monoisotopicmass: 259.046
has_alternative_id: CHEBI:20952
has_alternative_id: CHEBI:4136
database_cross_reference: CAS:26401-96-7
database_cross_reference: KEGG:C03783
database_cross_reference: PMID:20400541
database_cross_reference: PMID:2350539
database_cross_reference: Reaxys:15596240
has_exact_synonym: D-Galactosamine 1-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-2-deoxy-1-O-phosphono-D-galactopyranose
has_related_synonym: Galn-1-P
id: CHEBI:28207
in_subset: 3 STAR

D-leucine
type: Class
subclass of: D-alpha-amino acid
subclass of: leucine
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-leucine
definition: The D-enantiomer of leucine.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
inchikey: ROHFNLRQFUQHCH-RXMQYKEDSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: CC(C)C[C@@H](N)C(O)=O
has_alternative_id: CHEBI:21045
has_alternative_id: CHEBI:41908
has_alternative_id: CHEBI:4202
database_cross_reference: Beilstein:1721721
database_cross_reference: CAS:328-38-1
database_cross_reference: DrugBank:DB01746
database_cross_reference: Gmelin:82675
database_cross_reference: HMDB:HMDB0013773
database_cross_reference: KEGG:C01570
database_cross_reference: PDBeChem:DLE
database_cross_reference: PMID:15375647
database_cross_reference: PMID:21941889
database_cross_reference: PMID:24097941
database_cross_reference: Reaxys:1721721
database_cross_reference: YMDB:YMDB00997
has_exact_synonym: D-LEUCINE
has_exact_synonym: D-Leucine
has_exact_synonym: D-leucine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-4-methylpentanoic acid
has_related_synonym: (R)-(-)-leucine
has_related_synonym: (R)-leucine
has_related_synonym: D-2-Amino-4-methylvaleric acid
has_related_synonym: D-Leucin
has_related_synonym: D-Leuzin
has_related_synonym: DLE
id: CHEBI:28225
in_subset: 3 STAR

S-acetylphosphopantotheine
type: Class
subclass of: phosphopantetheine
imported from: chebi.owl
formula: C13H25N2O8PS
inchi: InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)
inchikey: AJFWMDFTVVFMHY-UHFFFAOYSA-N
mass: 400.38500
monoisotopicmass: 400.107
has_alternative_id: CHEBI:12739
has_alternative_id: CHEBI:22030
has_alternative_id: CHEBI:8941
database_cross_reference: Beilstein:6784226
database_cross_reference: KEGG:C03725
has_exact_synonym: S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate
has_obo_namespace: chebi_ontology
has_related_synonym: S-Acetylphosphopantetheine
id: CHEBI:28228
in_subset: 3 STAR

p-methoxybenzaldehyde
type: Class
subclass of: benzaldehydes
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4.
imported from: chebi.owl
formula: C8H8O2
inchi: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
inchikey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
mass: 136.148
monoisotopicmass: 136.052
smiles: C=1(C=CC(C(=O)[H])=CC1)OC
has_alternative_id: CHEBI:10619
has_alternative_id: CHEBI:25819
database_cross_reference: CAS:123-11-5
database_cross_reference: HMDB:HMDB0029686
database_cross_reference: KEGG:C10761
database_cross_reference: KNApSAcK:C00002636
database_cross_reference: PMID:20809147
database_cross_reference: PMID:22502535
database_cross_reference: PMID:22610435
database_cross_reference: PMID:24817361
database_cross_reference: PMID:27081359
database_cross_reference: PMID:27333544
database_cross_reference: PMID:28190358
database_cross_reference: PMID:28534578
database_cross_reference: PMID:28846628
database_cross_reference: PMID:28892803
database_cross_reference: PMID:29029251
database_cross_reference: PMID:29029346
database_cross_reference: Reaxys:471382
database_cross_reference: Wikipedia:Anisaldehyde
has_exact_synonym: 4-methoxybenzaldehyde
has_exact_synonym: p-Methoxybenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Anisaldehyde
has_related_synonym: 4-Methoxy-Benzaldehyde
has_related_synonym: Anisal
has_related_synonym: Para-Anisaldehyde
has_related_synonym: p-Anisaldehyde
has_related_synonym: p-Anisic aldehyde
has_related_synonym: p-Formylanisole
id: CHEBI:28235
in_subset: 3 STAR

erythromycin E
type: Class
subclass of: CHEBI_48923
subclass of: CHEBI_71989
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_42355
imported from: chebi.owl
formula: C37H65NO14
inchi: InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1
inchikey: PRUSTPADOGZAML-LMXGZOGMSA-N
mass: 747.91034
monoisotopicmass: 747.441
has_alternative_id: CHEBI:23952
has_alternative_id: CHEBI:4845
database_cross_reference: CAS:41451-91-6
database_cross_reference: KEGG:C06634
has_exact_synonym: (2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione
has_exact_synonym: Erythromycin E
has_obo_namespace: chebi_ontology
has_related_synonym: 1'',16-epoxyerythromycin
id: CHEBI:28239
in_subset: 3 STAR

N-glycolyl-D-mannosamine
type: Class
subclass of: N-glycoloylmannosamine
imported from: chebi.owl
formula: C8H15NO7
inchi: InChI=1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1
inchikey: ISMNOIMBJZMCCK-SJNFNFGESA-N
mass: 237.20724
monoisotopicmass: 237.085
has_alternative_id: CHEBI:21722
has_alternative_id: CHEBI:7288
database_cross_reference: KEGG:C03521
has_exact_synonym: 2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose
has_exact_synonym: N-Glycolyl-D-mannosamine
has_exact_synonym: N-glycolyl-D-mannosamine
has_obo_namespace: chebi_ontology
has_related_synonym: Glycolyl-D-mannosamine
id: CHEBI:28255
in_subset: 3 STAR

N-acetyl-alpha-D-galactosaminide
type: Class
subclass of: N-acetyl-D-galactosaminide
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.19990
monoisotopicmass: 220.082
has_alternative_id: CHEBI:21572
has_alternative_id: CHEBI:7162
database_cross_reference: KEGG:C04134
has_exact_synonym: N-Acetyl-alpha-D-galactosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-alpha-D-galactosaminides
has_related_synonym: N-acetyl-alpha-D-galactosaminyl derivative
id: CHEBI:28257
in_subset: 3 STAR

galactose
type: Class
subclass of: CHEBI_33917
definition: An aldohexose that is the C-4 epimer of glucose.
imported from: chebi.owl
formula: C6H12O6
has_alternative_id: CHEBI:24162
has_alternative_id: CHEBI:33933
has_alternative_id: CHEBI:5256
database_cross_reference: CAS:26566-61-0
database_cross_reference: KEGG:C01582
database_cross_reference: Wikipedia:Galactose
has_exact_synonym: Galactose
has_exact_synonym: galacto-hexose
has_exact_synonym: galactose
has_obo_namespace: chebi_ontology
has_related_synonym: Gal
has_related_synonym: Galaktose
id: CHEBI:28260
in_subset: 3 STAR

dimethyl sulfoxide
type: Class
subclass of: volatile organic compound
subclass of: sulfoxide
definition: A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents.
imported from: chebi.owl
formula: C2H6OS
inchi: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
inchikey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
mass: 78.13444
monoisotopicmass: 78.014
smiles: CS(C)=O
has_alternative_id: CHEBI:23801
has_alternative_id: CHEBI:42138
has_alternative_id: CHEBI:4612
database_cross_reference: Beilstein:506008
database_cross_reference: CAS:67-68-5
database_cross_reference: DrugBank:DB01093
database_cross_reference: Drug_Central:906
database_cross_reference: Gmelin:1556
database_cross_reference: HMDB:HMDB0002151
database_cross_reference: KEGG:C11143
database_cross_reference: KEGG:D01043
database_cross_reference: LINCS:LSM-36361
database_cross_reference: PDBeChem:DMS
database_cross_reference: PMID:11162043
database_cross_reference: PMID:11350866
database_cross_reference: PMID:15237653
database_cross_reference: PMID:15588915
database_cross_reference: PMID:15868171
database_cross_reference: PMID:16434015
database_cross_reference: PMID:19096138
database_cross_reference: PMID:19382398
database_cross_reference: PMID:21426213
database_cross_reference: PMID:22030943
database_cross_reference: PMID:22722716
database_cross_reference: PMID:22768202
database_cross_reference: PMID:22814967
database_cross_reference: Reaxys:506008
database_cross_reference: UM-BBD_compID:c0236
database_cross_reference: Wikipedia:Dimethyl_Sulfoxide
has_exact_synonym: (methanesulfinyl)methane
has_exact_synonym: DIMETHYL SULFOXIDE
has_exact_synonym: Dimethyl sulfoxide
has_exact_synonym: dimethyl sulfoxide
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)2SO
has_related_synonym: DMSO
has_related_synonym: Dimethylsulfoxid
has_related_synonym: S(O)Me2
has_related_synonym: dimethyl sulfoxide
has_related_synonym: dimethyl sulfur oxide
has_related_synonym: dimethyl sulphoxide
has_related_synonym: dimethyli sulfoxidum
has_related_synonym: dimethylsulfoxyde
has_related_synonym: dimetil sulfoxido
has_related_synonym: dmso
has_related_synonym: methylsulfinylmethane
has_related_synonym: sulfinylbis(methane)
id: CHEBI:28262
in_subset: 3 STAR

beta-L-arabinofuranose
type: Class
subclass of: CHEBI 6178
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1
inchikey: HMFHBZSHGGEWLO-KLVWXMOXSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:22816
database_cross_reference: Beilstein:5242094
database_cross_reference: DrugBank:DB03246
has_exact_synonym: beta-L-arabinofuranose
has_obo_namespace: chebi_ontology
id: CHEBI:28272
in_subset: 3 STAR

aldehydo-N-acetyl-D-mannosamine 6-phosphate
type: Class
subclass of: aldehydo-N-acyl-D-mannosamine 6-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: aldehydo-D-mannosamine
definition: An aldehydo-N-acyl-D-mannosamine 6-phosphate that has acetyl as the acyl group.
imported from: chebi.owl
formula: C8H16NO9P
inchi: InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1
inchikey: QDSLHWJDSQGPEE-WCTZXXKLSA-N
mass: 301.188
monoisotopicmass: 301.056
has_alternative_id: CHEBI:21539
has_alternative_id: CHEBI:7142
database_cross_reference: KEGG:C04257
has_exact_synonym: 2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-acetamido-2-deoxy-6-O-phosphono-D-mannose
has_related_synonym: N-Acetyl-D-mannosamine 6-phosphate
has_related_synonym: N-Acetylmannosamine 6-phosphate
id: CHEBI:28273
in_subset: 3 STAR

5-methoxyindole-3-acetic acid
type: Class
subclass of: indole-3-acetic acids
imported from: chebi.owl
formula: C11H11NO3
inchi: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
inchikey: COCNDHOPIHDTHK-UHFFFAOYSA-N
mass: 205.210
monoisotopicmass: 205.074
smiles: O(C)C1=CC2=C(NC=C2CC(O)=O)C=C1
has_alternative_id: CHEBI:20600
has_alternative_id: CHEBI:2088
database_cross_reference: CAS:608-07-1
database_cross_reference: HMDB:HMDB0004096
database_cross_reference: KEGG:C05660
database_cross_reference: PMID:12908946
database_cross_reference: PMID:2446428
database_cross_reference: PMID:2580458
has_exact_synonym: 2-(5-methoxy-1H-indol-3-yl)acetic acid
has_exact_synonym: 5-Methoxyindole-3-acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(5-methoxy-1H-indol-3-yl)acetic acid
has_related_synonym: 2-(5-methoxy-1H-indol-3-yl)ethanoic acid
has_related_synonym: 5-Methoxyindol-3-ylacetate
has_related_synonym: 5-Methoxyindol-3-ylacetic acid
has_related_synonym: 5-Methoxyindole-3-acetate
has_related_synonym: 5-Methoxyindoleacetate
has_related_synonym: 5-Methoxyindoleacetic acid
has_related_synonym: 5-methoxyindoleacetate
has_related_synonym: Methoxyindoleacetate
has_related_synonym: Methoxyindoleacetic acid
id: CHEBI:28281
in_subset: 1 STAR

Oligomycin A
type: Class
subclass of: oligomycin
imported from: chebi.owl
formula: C45H74O11
inchikey: MNULEGDCPYONBU-WMBHJXFZSA-N
mass: 791.064
monoisotopicmass: 790.523
has_alternative_id: CHEBI:25674
has_alternative_id: CHEBI:7750
database_cross_reference: CAS:579-13-5
database_cross_reference: KEGG:C11311
has_exact_synonym: Oligomycin A
has_exact_synonym: oligomycin A
has_obo_namespace: chebi_ontology
id: CHEBI:28285
in_subset: 1 STAR

gentamycin C2
type: Class
subclass of: gentamycin C
imported from: chebi.owl
formula: C20H41N5O7
inchi: InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1
inchikey: XUFIWSHGXVLULG-JYDJLPLMSA-N
mass: 463.56904
monoisotopicmass: 463.301
has_alternative_id: CHEBI:24211
has_alternative_id: CHEBI:5311
database_cross_reference: CAS:25876-11-3
database_cross_reference: KEGG:C02033
has_exact_synonym: (1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside
has_exact_synonym: Gentamycin C2
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin C2
has_related_synonym: O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine
id: CHEBI:28292
in_subset: 3 STAR

glutamine
type: Class
subclass of: CHEBI_33704
definition: An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.
imported from: chebi.owl
formula: C5H10N2O3
inchi: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
inchikey: ZDXPYRJPNDTMRX-UHFFFAOYSA-N
mass: 146.14458
monoisotopicmass: 146.069
smiles: NC(CCC(N)=O)C(O)=O
has_alternative_id: CHEBI:24316
has_alternative_id: CHEBI:5432
database_cross_reference: Beilstein:1723795
database_cross_reference: CAS:585-21-7
database_cross_reference: CAS:6899-04-3
database_cross_reference: Gmelin:27318
database_cross_reference: KEGG:C00303
database_cross_reference: KNApSAcK:C00001359
database_cross_reference: Reaxys:1723795
database_cross_reference: Wikipedia:Glutamine
has_exact_synonym: Glutamine
has_exact_synonym: glutamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-diamino-5-oxopentanoic acid
has_related_synonym: 2-Aminoglutaramic acid
has_related_synonym: 2-amino-4-carbamoylbutanoic acid
has_related_synonym: Glutamin
has_related_synonym: Glutaminsaeure-5-amid
has_related_synonym: Hgln
has_related_synonym: glutamic acid gamma-amide
id: CHEBI:28300
in_subset: 3 STAR

glucuronoarabinoxylan
type: Class
subclass of: arabinoxylans
subclass of: CHEBI_60938
imported from: chebi.owl
has_alternative_id: CHEBI:24299
has_alternative_id: CHEBI:5426
has_exact_synonym: Glucuronoarabinoxylan
has_exact_synonym: glucuronoarabinoxylan
has_obo_namespace: chebi_ontology
id: CHEBI:28302
in_subset: 1 STAR

2-chlorobenzoate
type: Class
subclass of: benzoates
subclass of: CHEBI_70856
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-chlorobenzoic acid
definition: A chlorobenzoate carrying the chloro group at position 2.
imported from: chebi.owl
formula: C7H4ClO2
inchi: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1
inchikey: IKCLCGXPQILATA-UHFFFAOYSA-M
mass: 155.55816
monoisotopicmass: 154.990
smiles: [O-]C(=O)c1ccccc1Cl
has_alternative_id: CHEBI:11540
has_alternative_id: CHEBI:19505
database_cross_reference: Beilstein:1869218
database_cross_reference: Gmelin:131215
database_cross_reference: KEGG:C02357
database_cross_reference: MetaCyc:CPD-256
database_cross_reference: Reaxys:1869218
database_cross_reference: UM-BBD_compID:c0355
has_exact_synonym: 2-chlorobenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: o-chlorobenzoate
has_related_synonym: oCl-benzoate anion
id: CHEBI:28303
in_subset: 3 STAR

heparin
type: Class
subclass of: heparins
definition: A highly sulfated linear glycosaminoglycan comprising complex patterns of uronic acid-(1->4)-D-glucosamine repeating subunits. Used as an injectable anticoagulant, it has the highest negative charge density of any known biological molecule.
imported from: chebi.owl
formula: (C26H40N2O36S5)n
has_alternative_id: CHEBI:24501
has_alternative_id: CHEBI:5664
database_cross_reference: CAS:9005-49-6
database_cross_reference: DrugBank:DB01109
database_cross_reference: KEGG:C00374
database_cross_reference: KEGG:D07510
database_cross_reference: PMID:16860191
database_cross_reference: PMID:18809206
database_cross_reference: PMID:8713797
database_cross_reference: Wikipedia:Heparin
has_exact_synonym: Heparin
has_exact_synonym: heparin
has_obo_namespace: chebi_ontology
has_related_synonym: Bemiparin
has_related_synonym: Certoparin
has_related_synonym: Cy 222
has_related_synonym: Enoxaparin
has_related_synonym: Fluxum
has_related_synonym: Heparinic acid
has_related_synonym: Parnaparin
has_related_synonym: Reviparin
has_related_synonym: Sandoparin
has_related_synonym: heparina
has_related_synonym: heparine
has_related_synonym: heparinum
id: CHEBI:28304
in_subset: 3 STAR

chlorhexidine gluconate
type: Class
subclass of: D-gluconate adduct
subclass of: CHEBI_36683
imported from: chebi.owl
formula: C22H30Cl2N10.2C6H12O7
formula: C34H54Cl2N10O14
inchi: InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
inchikey: YZIYKJHYYHPJIB-UUPCJSQJSA-N
mass: 897.75696
monoisotopicmass: 896.320
has_alternative_id: CHEBI:23112
has_alternative_id: CHEBI:3615
database_cross_reference: Beilstein:4348068
database_cross_reference: CAS:18472-51-0
database_cross_reference: KEGG:D00858
has_exact_synonym: N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)
has_exact_synonym: chlorhexidine gluconate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate
has_related_synonym: Hibiclens
has_related_synonym: Peridex
has_related_synonym: chlorhexidine D-digluconate
has_related_synonym: chlorhexidine di-D-gluconate
has_related_synonym: chlorhexidine digluconate
id: CHEBI:28312
in_subset: 3 STAR

D-galactosamine
type: Class
subclass of: galactosamine
definition: The D-stereoisomer of galactosamine.
imported from: chebi.owl
formula: C6H13NO5
has_alternative_id: CHEBI:20951
has_alternative_id: CHEBI:4135
has_alternative_id: CHEBI:447526
database_cross_reference: PMID:16530410
database_cross_reference: PMID:19067146
database_cross_reference: PMID:6196640
database_cross_reference: Wikipedia:Galactosamine
has_obo_namespace: chebi_ontology
id: CHEBI:28328
in_subset: 3 STAR

erythromycin D
type: Class
subclass of: CHEBI_48923
imported from: chebi.owl
formula: C36H65NO12
inchi: InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1
inchikey: CLQUUOKNEOQBSW-KEGKUKQHSA-N
mass: 703.90084
monoisotopicmass: 703.451
has_alternative_id: CHEBI:23951
has_alternative_id: CHEBI:4844
database_cross_reference: Beilstein:8466359
database_cross_reference: KEGG:C06633
database_cross_reference: PDBeChem:EY5
has_exact_synonym: (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
has_exact_synonym: Erythromycin D
has_obo_namespace: chebi_ontology
id: CHEBI:28331
in_subset: 3 STAR

dihydrostreptomycin 3'',6-bisphosphate
type: Class
subclass of: streptomycin phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38291
imported from: chebi.owl
formula: C21H43N7O18P2
inchikey: CWOLTUKRSULKST-PNUZMXECSA-N
mass: 743.55002
monoisotopicmass: 743.214
has_alternative_id: CHEBI:23771
has_alternative_id: CHEBI:4589
database_cross_reference: KEGG:C04458
has_exact_synonym: (1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: Dihydrostreptomycin 6,3''-bis-phosphate
id: CHEBI:28333
in_subset: 3 STAR

L-2-aminobutyrate
type: Class
subclass of: CHEBI_59814
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35619
imported from: chebi.owl
formula: C4H8NO2
inchi: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1
inchikey: QWCKQJZIFLGMSD-VKHMYHEASA-M
mass: 102.11186
monoisotopicmass: 102.056
smiles: CC[C@H](N)C([O-])=O
has_alternative_id: CHEBI:18733
database_cross_reference: Beilstein:4958536
database_cross_reference: Gmelin:958982
database_cross_reference: KEGG:C02356
has_exact_synonym: (2S)-2-aminobutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-2-Aminobutanoate
id: CHEBI:28340
in_subset: 3 STAR

alpha-L-fucoside
type: Class
subclass of: fucoside
imported from: chebi.owl
formula: C6H11O5R
mass: 163.14850
monoisotopicmass: 163.061
has_alternative_id: CHEBI:10291
has_alternative_id: CHEBI:13778
has_alternative_id: CHEBI:22422
database_cross_reference: KEGG:C02475
has_exact_synonym: alpha-L-Fucoside
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-L-fucosides
has_related_synonym: an alpha-L-fucoside
id: CHEBI:28349
in_subset: 3 STAR

rac-lactic acid
type: Class
subclass of: CHEBI_60911
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_42111
subclass of: Restriction
  on property: has_part
  some values from: CHEBI 422
subclass of: Restriction
  on property: is conjugate acid of
  some values from: lactate
definition: A racemate comprising equimolar amounts of (R)- and (S)-lactic acid.
imported from: chebi.owl
formula: C3H6O3
has_alternative_id: CHEBI:24998
has_alternative_id: CHEBI:6351
database_cross_reference: Beilstein:1209341
database_cross_reference: CAS:50-21-5
database_cross_reference: DrugBank:DB04398
database_cross_reference: KEGG:C01432
database_cross_reference: KEGG:D00111
database_cross_reference: LIPID_MAPS_instance:LMFA01050002
database_cross_reference: PMID:17190852
database_cross_reference: Reaxys:1209341
database_cross_reference: Wikipedia:Lactic_acid
has_exact_synonym: rac-2-hydroxypropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+-)-2-hydroxypropanoic acid
has_related_synonym: 2-Hydroxypropanoic acid
has_related_synonym: 2-Hydroxypropionic acid
has_related_synonym: E270
has_related_synonym: Lactic acid
has_related_synonym: Milchsaeure
has_related_synonym: alpha-hydroxypropanoic acid
has_related_synonym: alpha-hydroxypropionic acid
id: CHEBI:28358
in_subset: 3 STAR

2-heptyl-4-hydroxyquinoline N-oxide
type: Class
subclass of: quinoline N-oxide
subclass of: CHEBI_38774
definition: An inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559.
imported from: chebi.owl
formula: C16H21NO2
inchi: InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3
inchikey: NZPACTGCRWDXCJ-UHFFFAOYSA-N
mass: 259.34348
monoisotopicmass: 259.157
smiles: CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
has_alternative_id: CHEBI:1103
has_alternative_id: CHEBI:19587
has_alternative_id: CHEBI:43264
has_alternative_id: CHEBI:43309
database_cross_reference: Beilstein:1466419
database_cross_reference: CAS:341-88-8
database_cross_reference: DrugBank:DB07918
database_cross_reference: KEGG:C04284
database_cross_reference: KNApSAcK:C00026381
database_cross_reference: PDBeChem:HQO
has_exact_synonym: 2-heptyl-4-hydroxyquinoline N-oxide
has_exact_synonym: 2-heptylquinolin-4-ol 1-oxide
has_obo_namespace: chebi_ontology
has_related_synonym: 2-(n-heptyl)-4-hydroxyquinoline N-oxide
has_related_synonym: 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE
has_related_synonym: 2-Heptyl-4-hydroxyquinoline-N-oxide
has_related_synonym: 2-heptyl-4-quinolinol 1-oxide
has_related_synonym: HOQNO
has_related_synonym: HQNO
id: CHEBI:28362
in_subset: 3 STAR

novobiocin
type: Class
subclass of: carbamate ester
subclass of: ether
subclass of: monocarboxylic acid amide
subclass of: CHEBI_33853
subclass of: CHEBI_35313
subclass of: CHEBI_37912
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A coumarin-derived antibiotic obtained from Streptomyces niveus.
imported from: chebi.owl
formula: C31H36N2O11
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
inchikey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
mass: 612.62430
monoisotopicmass: 612.232
has_alternative_id: CHEBI:25597
has_alternative_id: CHEBI:44505
has_alternative_id: CHEBI:7644
database_cross_reference: CAS:303-81-1
database_cross_reference: DrugBank:DB01051
database_cross_reference: Drug_Central:1974
database_cross_reference: HMDB:HMDB0015185
database_cross_reference: KEGG:C05080
database_cross_reference: KNApSAcK:C00002487
database_cross_reference: LINCS:LSM-5910
database_cross_reference: PDBeChem:NOV
database_cross_reference: PMID:17132020
database_cross_reference: PMID:18418407
database_cross_reference: PMID:19282394
database_cross_reference: PMID:19762445
database_cross_reference: PMID:20325309
database_cross_reference: PMID:21388139
database_cross_reference: PMID:22897434
database_cross_reference: PMID:26844397
database_cross_reference: PMID:26926630
database_cross_reference: PMID:27829510
database_cross_reference: PMID:27914946
database_cross_reference: PMID:28246042
database_cross_reference: PMID:28316592
database_cross_reference: PMID:9687383
database_cross_reference: Patent:WO2012049521
database_cross_reference: Patent:WO2012103487
database_cross_reference: Reaxys:1445842
has_exact_synonym: Novobiocin
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: novobiocina
has_related_synonym: novobiocine
has_related_synonym: novobiocinum
id: CHEBI:28368
in_subset: 3 STAR

alpha,omega-dicarboxylic acid
type: Class
subclass of: CHEBI_35692
imported from: chebi.owl
has_alternative_id: CHEBI:10197
has_alternative_id: CHEBI:13780
has_alternative_id: CHEBI:22361
database_cross_reference: KEGG:C04025
has_exact_synonym: alpha,omega-Dicarboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: alpha(omega)-Dicarboxylic acid
has_related_synonym: alpha,omega-dicarboxylic acids
has_related_synonym: alphaomega-dicarboxylic acid
id: CHEBI:28383
in_subset: 3 STAR

vitamin K
type: Class
subclass of: CHEBI_60004
subclass of: Restriction
  on property: has_part
  some values from: menaquinone
subclass of: Restriction
  on property: has_part
  some values from: menadione
definition: A fat-soluble vitamin required for the synthesis of prothrombin and certain other blood coagulation factors.
imported from: chebi.owl
formula: C11H7O2R
has_alternative_id: CHEBI:10009
has_alternative_id: CHEBI:27301
has_alternative_id: CHEBI:27307
database_cross_reference: CAS:12001-79-5
database_cross_reference: KEGG:C01628
has_exact_synonym: Vitamin K
has_obo_namespace: chebi_ontology
has_related_synonym: vitamine K
id: CHEBI:28384
in_subset: 3 STAR

4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C20H14ClNO8
inchi: InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7-,20-/m0/s1
inchikey: QVXDDJGWOXLKSL-JKNYTWMOSA-N
mass: 431.781
monoisotopicmass: 431.041
has_alternative_id: CHEBI:1819
has_alternative_id: CHEBI:20355
database_cross_reference: KEGG:C06626
has_exact_synonym: 4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
has_exact_synonym: 4-dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Ketoanhydro-7-chlorotetracycline
has_related_synonym: 4-Oxoanhydrochlortetracycline
id: CHEBI:28392
in_subset: 1 STAR

beta-D-glucosamine
type: Class
subclass of: CHEBI_47977
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: beta-D-glucose
definition: A 2-amino-2-deoxy-D-glucopyranose that is D-glucosamine having a beta-configuration at the anomeric position.
imported from: chebi.owl
formula: C6H13NO5
inchi: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
inchikey: MSWZFWKMSRAUBD-QZABAPFNSA-N
mass: 179.17116
monoisotopicmass: 179.079
has_alternative_id: CHEBI:10396
has_alternative_id: CHEBI:22794
has_alternative_id: CHEBI:42813
database_cross_reference: Beilstein:1723616
database_cross_reference: CAS:14257-69-3
database_cross_reference: CAS:3416-24-8
database_cross_reference: Gmelin:720725
database_cross_reference: HMDB:HMDB0030091
database_cross_reference: KEGG:C08349
database_cross_reference: KNApSAcK:C00001121
database_cross_reference: MetaCyc:CPD-12539
database_cross_reference: PDBeChem:GCS
database_cross_reference: PMID:23817094
database_cross_reference: PMID:24455869
database_cross_reference: Reaxys:1723616
has_exact_synonym: 2-amino-2-deoxy-beta-D-glucopyranose
has_exact_synonym: beta-D-Glucosamine
has_exact_synonym: beta-D-glucosamine
has_obo_namespace: chebi_ontology
has_related_synonym: D-GLUCOSAMINE
id: CHEBI:28393
in_subset: 3 STAR

N-acetyl-D-glucosaminide
type: Class
subclass of: N-acetyl-D-hexosaminide
subclass of: CHEBI_35373
subclass of: CHEBI_63367
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.19990
monoisotopicmass: 220.082
has_alternative_id: CHEBI:21523
has_alternative_id: CHEBI:7129
database_cross_reference: KEGG:C03518
has_exact_synonym: N-Acetyl-D-glucosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-D-glucosaminides
id: CHEBI:28401
in_subset: 3 STAR

4-de(dimethylamino)-4-oxoanhydrotetracycline
type: Class
subclass of: tetracyclines
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: anhydrotetracycline
definition: A member of the class of tetracyclines that is anhydrotetracycline in which the dimethylamino group at position 4 has been replaced by a keto group.
imported from: chebi.owl
formula: C20H15NO8
inchi: InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1
inchikey: OJQSYBOSDDVFNO-LXGOIASLSA-N
mass: 397.336
monoisotopicmass: 397.080
has_alternative_id: CHEBI:1820
has_alternative_id: CHEBI:20356
database_cross_reference: KEGG:C06627
database_cross_reference: LIPID_MAPS_instance:LMPK07000007
database_cross_reference: MetaCyc:CPD-19272
database_cross_reference: PMID:18422316
database_cross_reference: Reaxys:2684416
has_exact_synonym: (4aR,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Dedimethylamino-4-oxo-anhydrotetracycline
has_related_synonym: 4-Keto-ATC
has_related_synonym: 4-Ketoanhydrotetracycline
id: CHEBI:28408
in_subset: 3 STAR

gentamycin C
type: Class
subclass of: gentamycin
imported from: chebi.owl
formula: C19H37N5O7R2
mass: 447.527
monoisotopicmass: 447.269
has_alternative_id: CHEBI:14294
has_alternative_id: CHEBI:24208
has_alternative_id: CHEBI:5308
database_cross_reference: CAS:11097-82-8
database_cross_reference: KEGG:C01918
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin C
id: CHEBI:28417
in_subset: 3 STAR

gentamycin A
type: Class
subclass of: gentamycin
imported from: chebi.owl
formula: C18H36N4O10
inchi: InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1
inchikey: LKKVGKXCMYHKSL-LLZRLKDCSA-N
mass: 468.49940
monoisotopicmass: 468.243
has_alternative_id: CHEBI:24207
has_alternative_id: CHEBI:5307
database_cross_reference: CAS:13291-74-2
database_cross_reference: KEGG:C01917
has_exact_synonym: (1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
has_exact_synonym: Gentamycin A
has_obo_namespace: chebi_ontology
has_related_synonym: Gentamicin A
has_related_synonym: O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine
id: CHEBI:28418
in_subset: 3 STAR

alpha-carotene
type: Class
subclass of: carotenoid beta-end group
subclass of: CHEBI_35163
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively.
imported from: chebi.owl
formula: C40H56
inchikey: ANVAOWXLWRTKGA-JLTXGRSLSA-N
mass: 536.87264
monoisotopicmass: 536.438
smiles: CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
has_alternative_id: CHEBI:10215
has_alternative_id: CHEBI:22447
database_cross_reference: Beilstein:2067408
database_cross_reference: Beilstein:3227599
database_cross_reference: CAS:432-70-2
database_cross_reference: HMDB:HMDB0003993
database_cross_reference: KEGG:C05433
database_cross_reference: KNApSAcK:C00003765
database_cross_reference: LIPID_MAPS_instance:LMPR01070258
database_cross_reference: PMID:23620017
database_cross_reference: PMID:24169341
database_cross_reference: PMID:9408998
database_cross_reference: Reaxys:2682045
has_exact_synonym: alpha-Carotene
has_exact_synonym: alpha-carotene
has_exact_synonym: beta,epsilon-carotene
has_obo_namespace: chebi_ontology
has_related_synonym: all-trans-alpha-carotene
id: CHEBI:28425
in_subset: 3 STAR

arabinoxylan
type: Class
subclass of: arabinoxylans
definition: A member of the class of arabinoxylans that consists of a polymer chain of beta-(1->4)-linked D-xylopyranose units, many of which are 2- or 3-substituted, or 2,3-disubstituted by alpha-L-arabinofuranosyl residues.
imported from: chebi.owl
formula: C40H64O32
mass: 1056.91700
monoisotopicmass: 1056.338
has_alternative_id: CHEBI:22602
has_alternative_id: CHEBI:2797
database_cross_reference: CAS:9040-27-1
database_cross_reference: KEGG:C01889
database_cross_reference: PMID:16659029
database_cross_reference: PMID:21535740
database_cross_reference: PMID:21615152
has_exact_synonym: Arabinoxylan
has_obo_namespace: chebi_ontology
id: CHEBI:28427
in_subset: 3 STAR

beta-hexachlorocyclohexane
type: Class
subclass of: hexachlorocyclohexane
subclass of: Restriction
  on property: has role
  some values from: pesticide
definition: The beta-isomer of hexachlorocyclohexane.
imported from: chebi.owl
formula: C6H6Cl6
inchi: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-
inchikey: JLYXXMFPNIAWKQ-CDRYSYESSA-N
mass: 290.82804
monoisotopicmass: 287.860
has_alternative_id: CHEBI:22757
has_alternative_id: CHEBI:3071
database_cross_reference: Beilstein:1907338
database_cross_reference: CAS:319-85-7
database_cross_reference: KEGG:C06988
database_cross_reference: PMID:19760616
database_cross_reference: PMID:23866943
database_cross_reference: PMID:24183346
database_cross_reference: PMID:24361731
database_cross_reference: Reaxys:1907338
database_cross_reference: UM-BBD_compID:c0139
has_exact_synonym: (1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane
has_exact_synonym: beta-Hexachlorocyclohexane
has_obo_namespace: chebi_ontology
has_related_synonym: (1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane
has_related_synonym: beta-1,2,3,4,5,6-Hexachlorocyclohexane
has_related_synonym: beta-1,2,3,4,5,6-hexachlorocyclohexane
has_related_synonym: beta-BHC
has_related_synonym: beta-HCH
has_related_synonym: beta-Lindane
has_related_synonym: beta-benzene hexachloride
has_related_synonym: beta-lindane
has_related_synonym: trans-1,2,3,4,5,6-hexachlorocyclohexane
id: CHEBI:28428
in_subset: 3 STAR

N-acetyl-beta-D-galactosaminide
type: Class
subclass of: N-acetyl-D-galactosaminide
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.200
monoisotopicmass: 220.082
has_alternative_id: CHEBI:21577
has_alternative_id: CHEBI:7167
database_cross_reference: KEGG:C01224
has_exact_synonym: N-Acetyl-beta-D-galactosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-beta-D-galactosaminides
has_related_synonym: an N-acetyl-beta-D-galactosaminyl derivative
id: CHEBI:28451
in_subset: 3 STAR

2,6-dichlorophenol
type: Class
subclass of: dichlorophenol
definition: A dichlorophenol with the chloro substituents at positions 2 and 6.
imported from: chebi.owl
formula: C6H4Cl2O
inchi: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
inchikey: HOLHYSJJBXSLMV-UHFFFAOYSA-N
mass: 163.00076
monoisotopicmass: 161.964
smiles: Oc1c(Cl)cccc1Cl
has_alternative_id: CHEBI:19395
has_alternative_id: CHEBI:946
database_cross_reference: CAS:87-65-0
database_cross_reference: KEGG:C07096
database_cross_reference: MetaCyc:CPD-10865
database_cross_reference: PMID:11108396
database_cross_reference: Reaxys:1447806
database_cross_reference: UM-BBD_compID:c0329
database_cross_reference: Wikipedia:2,6-Dichlorophenol
has_exact_synonym: 2,6-Dichlorophenol
has_exact_synonym: 2,6-dichlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 2,6-DCP
id: CHEBI:28457
in_subset: 3 STAR

D-talose
type: Class
subclass of: D-aldohexose
subclass of: CHEBI_37710
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_86056
imported from: chebi.owl
formula: C6H12O6
has_alternative_id: CHEBI:21102
has_alternative_id: CHEBI:4253
database_cross_reference: CAS:2595-98-4
database_cross_reference: KEGG:C06467
database_cross_reference: PMID:1325421
database_cross_reference: PMID:15632978
database_cross_reference: PMID:18984017
database_cross_reference: PMID:19362721
database_cross_reference: PMID:20541111
database_cross_reference: PMID:21215963
database_cross_reference: PMID:9568372
database_cross_reference: Patent:KR20090081435
database_cross_reference: Patent:US2010222285
has_exact_synonym: D-Talose
has_exact_synonym: D-talo-hexose
has_exact_synonym: D-talose
has_obo_namespace: chebi_ontology
has_related_synonym: D-talo-Hexose
id: CHEBI:28458
in_subset: 3 STAR

4-amino-4-de(dimethylamino)anhydrotetracycline
type: Class
subclass of: tetracyclines
definition: A member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen.
imported from: chebi.owl
formula: C20H18N2O7
inchi: InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
inchikey: INUFQOJZVFLXMQ-OWYOPICZSA-N
mass: 398.367
monoisotopicmass: 398.111
has_alternative_id: CHEBI:134662
has_alternative_id: CHEBI:1818
has_alternative_id: CHEBI:20354
database_cross_reference: KEGG:C06654
database_cross_reference: LIPID_MAPS_instance:LMPK07000008
database_cross_reference: MetaCyc:CPD-19270
database_cross_reference: PMID:18422316
database_cross_reference: Reaxys:18554733
has_exact_synonym: (4S,4aS,12aS)-4-amino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Dedimethyl-6-dehydro-anhydrotetracycline
has_related_synonym: 4-amino-4-dedimethylamino-anhydrotetracycline
has_related_synonym: 4-amino-ATC
has_related_synonym: didesmethylanhydrotetracycline
id: CHEBI:28461
in_subset: 3 STAR

4-hydroxy-6-methylpretetramide
type: Class
subclass of: pretetramide
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12.
imported from: chebi.owl
formula: C20H15NO7
inchikey: WSYJHDYOVBGOSR-UHFFFAOYSA-N
mass: 381.336
monoisotopicmass: 381.085
has_alternative_id: CHEBI:1849
has_alternative_id: CHEBI:20385
database_cross_reference: KEGG:C06628
database_cross_reference: MetaCyc:CPD-19274
database_cross_reference: PMID:14289338
database_cross_reference: PMID:14289339
database_cross_reference: PMID:14289340
database_cross_reference: PMID:5170051
database_cross_reference: Reaxys:2956407
has_exact_synonym: 1,3,4,10,11,12-hexahydroxy-6-methyltetracene-2-carboxamide
has_exact_synonym: 4-hydroxy-6-methylpretetramide
has_obo_namespace: chebi_ontology
id: CHEBI:28464
in_subset: 3 STAR

1-O-palmitoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: 1-O-acyl-sn-glycero-3-phosphocholine(1+)
subclass of: Restriction
  on property: has functional parent
  some values from: glycerol
definition: An sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position
imported from: chebi.owl
formula: C24H51NO7P
inchi: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1
inchikey: ASWBNKHCZGQVJV-HSZRJFAPSA-O
mass: 496.63800
monoisotopicmass: 496.340
has_alternative_id: CHEBI:19080
has_alternative_id: CHEBI:665
database_cross_reference: Beilstein:10046330
database_cross_reference: Beilstein:3573387
database_cross_reference: KEGG:C04102
database_cross_reference: PMID:15583011
has_exact_synonym: (7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Palmitoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Palmitoylglycerophosphocholine
has_related_synonym: 1-palmitoyl-2-lyso-sn-glycero-3-PC
has_related_synonym: GPCho 16:0/0:0
has_related_synonym: GPCho(16:0/0:0)
id: CHEBI:28468
in_subset: 3 STAR

4-(hydroxyamino)quinoline N-oxide
type: Class
subclass of: quinoline N-oxide
subclass of: CHEBI_36709
imported from: chebi.owl
formula: C9H8N2O2
inchi: InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H
inchikey: XGXCMUKDRZHNCO-UHFFFAOYSA-N
mass: 176.17210
monoisotopicmass: 176.059
smiles: ONc1cc[n+]([O-])c2ccccc12
has_alternative_id: CHEBI:11943
has_alternative_id: CHEBI:1855
has_alternative_id: CHEBI:20394
database_cross_reference: CAS:4637-56-3
database_cross_reference: KEGG:C04050
has_exact_synonym: 4-(hydroxyamino)quinoline 1-oxide
has_exact_synonym: 4-(hydroxyamino)quinoline N-oxide
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Hydroxyaminoquinoline N-oxide
has_related_synonym: 4-hydroxyaminoquinoline N-oxide
id: CHEBI:28469
in_subset: 3 STAR

m-tolualdehyde
type: Class
subclass of: tolualdehyde
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A tolualdehyde compound with the methyl substituent at the 3-position.
imported from: chebi.owl
formula: C8H8O
inchi: InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
inchikey: OVWYEQOVUDKZNU-UHFFFAOYSA-N
mass: 120.14850
monoisotopicmass: 120.058
smiles: Cc1cccc(C=O)c1
has_alternative_id: CHEBI:1592
has_alternative_id: CHEBI:20122
database_cross_reference: Beilstein:741964
database_cross_reference: CAS:620-23-5
database_cross_reference: Gmelin:482069
database_cross_reference: HMDB:HMDB0029637
database_cross_reference: KEGG:C07209
database_cross_reference: MetaCyc:CPD-8774
database_cross_reference: PMID:12791539
database_cross_reference: PMID:24312872
database_cross_reference: Reaxys:741964
has_exact_synonym: 3-methylbenzaldehyde
has_exact_synonym: m-Tolualdehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Methylbenzaldehyde
has_related_synonym: 3-Tolylaldehyde
has_related_synonym: m-Methylbenzaldehyde
has_related_synonym: m-Toluylaldehyde
has_related_synonym: m-Tolyl aldehyde
id: CHEBI:28476
in_subset: 3 STAR

D-tyrosine
type: Class
subclass of: D-alpha-amino acid
subclass of: tyrosine
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-tyrosine
definition: An optically active form of tyrosine having D-configuration.
imported from: chebi.owl
formula: C9H11NO3
inchi: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
inchikey: OUYCCCASQSFEME-MRVPVSSYSA-N
mass: 181.18858
monoisotopicmass: 181.074
smiles: N[C@H](Cc1ccc(O)cc1)C(O)=O
has_alternative_id: CHEBI:21111
has_alternative_id: CHEBI:42299
has_alternative_id: CHEBI:4258
database_cross_reference: Beilstein:2212157
database_cross_reference: CAS:556-02-5
database_cross_reference: DrugBank:DB03839
database_cross_reference: ECMDB:ECMDB21520
database_cross_reference: Gmelin:603524
database_cross_reference: KEGG:C06420
database_cross_reference: MetaCyc:D-TYROSINE
database_cross_reference: PDBeChem:DTY
database_cross_reference: PMID:15292242
database_cross_reference: PMID:23381872
database_cross_reference: PMID:24936396
database_cross_reference: Reaxys:2212157
database_cross_reference: YMDB:YMDB00805
has_exact_synonym: D-TYROSINE
has_exact_synonym: D-Tyrosine
has_exact_synonym: D-tyrosine
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
has_related_synonym: (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
has_related_synonym: (R)-3-(p-Hydroxyphenyl)alanine
has_related_synonym: D-Tyr
has_related_synonym: D-Tyrosin
has_related_synonym: DTY
id: CHEBI:28479
in_subset: 3 STAR

aldehydo-L-lyxose
type: Class
subclass of: CHEBI_62320
subclass of: Restriction
  on property: is enantiomer of
  some values from: aldehydo-D-lyxose
definition: An L-lyxose in open-chain aldehyde form.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1
inchikey: PYMYPHUHKUWMLA-YUPRTTJUSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: OC[C@H](O)[C@@H](O)[C@@H](O)C=O
has_alternative_id: CHEBI:21357
has_alternative_id: CHEBI:6269
database_cross_reference: CAS:1949-78-6
database_cross_reference: KEGG:C01508
has_exact_synonym: L-lyxose
has_obo_namespace: chebi_ontology
has_related_synonym: L-Lyx
has_related_synonym: L-Lyxose
has_related_synonym: L-lyxose
id: CHEBI:28480
in_subset: 3 STAR

isovaleric acid
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_38653
subclass of: CHEBI_39417
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_48942
definition: A C5, branched-chain saturated fatty acid.
imported from: chebi.owl
formula: C5H10O2
inchi: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
inchikey: GWYFCOCPABKNJV-UHFFFAOYSA-N
mass: 102.13170
monoisotopicmass: 102.068
smiles: CC(C)CC(O)=O
has_alternative_id: CHEBI:24930
has_alternative_id: CHEBI:43426
has_alternative_id: CHEBI:6069
database_cross_reference: Beilstein:1098522
database_cross_reference: CAS:503-74-2
database_cross_reference: DrugBank:DB03750
database_cross_reference: Gmelin:101117
database_cross_reference: KEGG:C08262
database_cross_reference: KNApSAcK:C00001189
database_cross_reference: LIPID_MAPS_instance:LMFA01020181
database_cross_reference: PDBeChem:IVA
database_cross_reference: PMID:12743728
has_exact_synonym: 3-methylbutanoic acid
has_exact_synonym: ISOVALERIC ACID
has_exact_synonym: Isovaleric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Methylbutanoic acid
has_related_synonym: 3-Methylbuttersaeure
has_related_synonym: 3-methyl-n-butyric acid
has_related_synonym: 3-methylbutyric acid
has_related_synonym: Isovalerate
has_related_synonym: Isovaleriansaeure
has_related_synonym: beta-methylbutyric acid
has_related_synonym: delphinic acid
has_related_synonym: isobutylformic acid
has_related_synonym: isopentanoic acid
has_related_synonym: isopropylacetic acid
has_related_synonym: isovalerianic acid
id: CHEBI:28484
in_subset: 3 STAR

m-xylene
type: Class
subclass of: xylene
definition: A xylene carrying methyl groups at positions 1 and 3.
imported from: chebi.owl
formula: C8H10
inchi: InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
inchikey: IVSZLXZYQVIEFR-UHFFFAOYSA-N
mass: 106.16500
monoisotopicmass: 106.078
smiles: Cc1cccc(C)c1
has_alternative_id: CHEBI:10590
has_alternative_id: CHEBI:25100
database_cross_reference: Beilstein:605441
database_cross_reference: CAS:108-38-3
database_cross_reference: Gmelin:101390
database_cross_reference: HMDB:HMDB0059810
database_cross_reference: KEGG:C07208
database_cross_reference: MetaCyc:META-XYLENE
database_cross_reference: PMID:14755610
database_cross_reference: PMID:22360283
database_cross_reference: PMID:24389912
database_cross_reference: Reaxys:605441
database_cross_reference: UM-BBD_compID:c0240
database_cross_reference: Wikipedia:M-xylene
has_exact_synonym: 1,3-xylene
has_exact_synonym: m-Xylene
has_exact_synonym: m-xylene
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3-Dimethylbenzene
has_related_synonym: 1,3-Dimethylbenzol
has_related_synonym: 1,3-Xylene
has_related_synonym: 3-xylene
has_related_synonym: m-Xylol
has_related_synonym: m-dimethylbenzene
has_related_synonym: m-methyltoluene
has_related_synonym: meta-xylene
id: CHEBI:28488
in_subset: 3 STAR

cardiolipin
type: Class
subclass of: phosphatidylglycerol
definition: A phosphatidylglycerol composed of two molecules of phosphatidic acid covalently linked to a molecule of glycerol.
imported from: chebi.owl
formula: C13H18O17P2R4
mass: 508.21930
monoisotopicmass: 508.002
has_alternative_id: CHEBI:23037
has_alternative_id: CHEBI:3411
has_alternative_id: CHEBI:41403
database_cross_reference: DrugBank:DB03429
database_cross_reference: KEGG:C05980
database_cross_reference: LIPID_MAPS_instance:LMGP12010000
database_cross_reference: PDBeChem:CDN
database_cross_reference: PMID:10540156
database_cross_reference: PMID:11339809
database_cross_reference: PMID:16341241
database_cross_reference: PMID:1694860
database_cross_reference: PMID:17294083
database_cross_reference: PMID:18515061
database_cross_reference: PMID:18790112
database_cross_reference: PMID:19303420
database_cross_reference: PMID:19962311
database_cross_reference: PMID:22819940
database_cross_reference: PMID:2413066
database_cross_reference: PMID:28458255
database_cross_reference: PMID:3196084
database_cross_reference: Wikipedia:Cardiolipin
has_exact_synonym: 1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol
has_exact_synonym: CARDIOLIPIN
has_exact_synonym: Cardiolipin
has_obo_namespace: chebi_ontology
has_related_synonym: 1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol
has_related_synonym: DPG
has_related_synonym: Diphosphatidylglycerol
has_related_synonym: cardiolipins
id: CHEBI:28494
in_subset: 3 STAR

D-galactosyl-N-acetyl-alpha-D-galactosaminide
type: Class
subclass of: N-acetyl-alpha-D-galactosaminide
subclass of: CHEBI_63353
imported from: chebi.owl
formula: C14H24NO11R
mass: 382.341
monoisotopicmass: 382.135
has_alternative_id: CHEBI:20972
has_alternative_id: CHEBI:4150
database_cross_reference: KEGG:C04627
has_exact_synonym: D-Galactosyl-N-acetyl-alpha-D-galactosaminide
has_exact_synonym: D-galactosyl-N-acetyl-alpha-D-galactosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: D-galactosyl-N-acetyl-alpha-D-galactosaminides
id: CHEBI:28495
in_subset: 1 STAR

N-acetyl-beta-D-galactosamine
type: Class
subclass of: N-acetyl-D-galactosamine
definition: An N-acetyl-D-galactosamine having beta-configuration at the anomeric centre.
imported from: chebi.owl
formula: C8H15NO6
inchi: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
inchikey: OVRNDRQMDRJTHS-JAJWTYFOSA-N
mass: 221.20784
monoisotopicmass: 221.090
has_alternative_id: CHEBI:21576
has_alternative_id: CHEBI:44496
has_alternative_id: CHEBI:7166
database_cross_reference: CAS:1811-31-0
database_cross_reference: HMDB:HMDB0000853
database_cross_reference: KEGG:C05021
database_cross_reference: MetaCyc:CPD-12557
database_cross_reference: PDBeChem:NGA
database_cross_reference: PMID:19443021
database_cross_reference: Reaxys:1728373
has_exact_synonym: 2-acetamido-2-deoxy-beta-D-galactopyranose
has_exact_synonym: N-Acetyl-beta-D-galactosamine
has_exact_synonym: N-acetyl-beta-D-galactosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-acetamido-2-deoxy-beta-D-galactopyranoside
has_related_synonym: bGalNAc
has_related_synonym: beta-GalNAc
id: CHEBI:28497
in_subset: 3 STAR

N(3'')-acetylkanamycin
type: Class
subclass of: acetylkanamycin
imported from: chebi.owl
has_alternative_id: CHEBI:21827
has_alternative_id: CHEBI:7380
database_cross_reference: KEGG:C02857
has_obo_namespace: chebi_ontology
has_related_synonym: N(3'')-acetylkanamycins
has_related_synonym: N3'-Acetylkanamycin
id: CHEBI:28500
in_subset: 3 STAR

cytidine 2'-phosphate
type: Class
subclass of: cytidine phosphate
subclass of: CHEBI_37651
definition: A cytidine phosphate compound having the phosphate group at the 2'-position.
imported from: chebi.owl
formula: C9H14N3O8P
inchi: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: YQUAKORMLHPSLZ-XVFCMESISA-N
mass: 323.19650
monoisotopicmass: 323.052
has_alternative_id: CHEBI:23516
has_alternative_id: CHEBI:4054
database_cross_reference: Beilstein:50828
database_cross_reference: CAS:85-94-9
database_cross_reference: KEGG:C03104
database_cross_reference: PDBeChem:C2P
has_exact_synonym: 2'-cytidylic acid
has_exact_synonym: Cytidine 2'-phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 2'-Cytidylic acid
has_related_synonym: Cytidine 2'-monophosphate
id: CHEBI:28507
in_subset: 3 STAR

2,5-dihydroxybenzaldehyde
type: Class
subclass of: CHEBI_50196
definition: A dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5.
imported from: chebi.owl
formula: C7H6O3
inchi: InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
inchikey: CLFRCXCBWIQVRN-UHFFFAOYSA-N
mass: 138.12074
monoisotopicmass: 138.032
smiles: [H]C(=O)c1cc(O)ccc1O
has_alternative_id: CHEBI:24217
has_alternative_id: CHEBI:50203
has_alternative_id: CHEBI:5322
database_cross_reference: Beilstein:1363961
database_cross_reference: CAS:1194-98-5
database_cross_reference: Gmelin:218296
database_cross_reference: HMDB:HMDB0004062
database_cross_reference: KEGG:C05585
database_cross_reference: MetaCyc:CPD-16722
database_cross_reference: PMID:19120654
database_cross_reference: PMID:241643
database_cross_reference: PMID:418806
database_cross_reference: PMID:836020
database_cross_reference: Reaxys:1363961
has_exact_synonym: 2,5-Dihydroxybenzaldehyde
has_exact_synonym: 2,5-dihydroxybenzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: Gentisate aldehyde
has_related_synonym: gentisaldehyde
id: CHEBI:28508
in_subset: 3 STAR

alpha-D-xylose
type: Class
subclass of: CHEBI_53455
definition: A D-xylopyranose in with an alpha-configuration at the anomeric position.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
inchikey: SRBFZHDQGSBBOR-LECHCGJUSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:10272
has_alternative_id: CHEBI:22415
has_alternative_id: CHEBI:46595
database_cross_reference: CAS:25990-60-7
database_cross_reference: CAS:6763-34-4
database_cross_reference: DrugBank:DB03389
database_cross_reference: KEGG:C01394
database_cross_reference: KEGG:C02205
database_cross_reference: KNApSAcK:C00007290
has_exact_synonym: alpha-D-Xylose
has_exact_synonym: alpha-D-xylopyranose
has_obo_namespace: chebi_ontology
id: CHEBI:28518
in_subset: 3 STAR

2,4,5-trichlorophenol
type: Class
subclass of: trichlorophenol
definition: A trichlorophenol carrying chloro groups at positions 2, 4 and 5.
imported from: chebi.owl
formula: C6H3Cl3O
inchi: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
inchikey: LHJGJYXLEPZJPM-UHFFFAOYSA-N
mass: 197.44552
monoisotopicmass: 195.925
smiles: Oc1cc(Cl)c(Cl)cc1Cl
has_alternative_id: CHEBI:19330
has_alternative_id: CHEBI:49904
has_alternative_id: CHEBI:896
database_cross_reference: Beilstein:607569
database_cross_reference: CAS:95-95-4
database_cross_reference: Gmelin:102425
database_cross_reference: KEGG:C07101
database_cross_reference: PDBeChem:TC7
database_cross_reference: PMID:24078273
database_cross_reference: PMID:24361703
database_cross_reference: PMID:24410196
database_cross_reference: Reaxys:607569
database_cross_reference: UM-BBD_compID:c0362
has_exact_synonym: 2,4,5-Trichlorophenol
has_exact_synonym: 2,4,5-trichlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4,5-TCP
id: CHEBI:28520
in_subset: 3 STAR

rutin
type: Class
subclass of: glycoside
subclass of: hydroxyflavone
subclass of: CHEBI_63299
subclass of: CHEBI_76424
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups.
imported from: chebi.owl
formula: C27H30O16
inchi: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
inchikey: IKGXIBQEEMLURG-NVPNHPEKSA-N
mass: 610.51750
monoisotopicmass: 610.153
has_alternative_id: CHEBI:26585
has_alternative_id: CHEBI:45398
has_alternative_id: CHEBI:8923
database_cross_reference: Beilstein:75455
database_cross_reference: CAS:153-18-4
database_cross_reference: DrugBank:DB01698
database_cross_reference: Drug_Central:3535
database_cross_reference: HMDB:HMDB0003249
database_cross_reference: KEGG:C05625
database_cross_reference: KEGG:D00190
database_cross_reference: KEGG:D08499
database_cross_reference: KNApSAcK:C00005413
database_cross_reference: LINCS:LSM-2457
database_cross_reference: MetaCyc:RUTIN
database_cross_reference: PMID:15601236
database_cross_reference: PMID:20701244
database_cross_reference: Reaxys:75455
database_cross_reference: Wikipedia:Rutin
has_exact_synonym: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
has_exact_synonym: Rutin
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Rhamnoglucosylquercetin
has_related_synonym: 3-Rutinosyl quercetin
has_related_synonym: 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
has_related_synonym: Phytomelin
has_related_synonym: Quercetin 3-rutinoside
has_related_synonym: Quercetin-3-rutinoside
has_related_synonym: Rutoside
id: CHEBI:28527
in_subset: 3 STAR

alpha-D-lyxose
type: Class
subclass of: CHEBI_82838
definition: A D-lyxopyranose with an alpha-configuration at the anomeric position.
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1
inchikey: SRBFZHDQGSBBOR-STGXQOJASA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O
has_alternative_id: CHEBI:10257
has_alternative_id: CHEBI:22400
database_cross_reference: CAS:608-46-8
database_cross_reference: KEGG:C02204
database_cross_reference: PDBeChem:LDY
database_cross_reference: PMID:16189565
database_cross_reference: Reaxys:1280758
has_exact_synonym: alpha-D-Lyxose
has_exact_synonym: alpha-D-lyxopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Lyx
id: CHEBI:28543
in_subset: 3 STAR

valinomycin
type: Class
subclass of: CHEBI_35213
subclass of: CHEBI_51026
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: 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.
imported from: chebi.owl
formula: C54H90N6O18
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
inchikey: FCFNRCROJUBPLU-DNDCDFAISA-N
mass: 1111.32180
monoisotopicmass: 1110.631
has_alternative_id: CHEBI:27269
has_alternative_id: CHEBI:66347
has_alternative_id: CHEBI:9924
database_cross_reference: Beilstein:78657
database_cross_reference: CAS:2001-95-8
database_cross_reference: KEGG:C06684
database_cross_reference: PMID:10603383
database_cross_reference: PMID:18633285
database_cross_reference: PMID:19347893
database_cross_reference: PMID:22683555
database_cross_reference: PMID:7590182
database_cross_reference: Reaxys:78657
database_cross_reference: Wikipedia:Valinomycin
has_exact_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
has_exact_synonym: Valinomycin
has_obo_namespace: chebi_ontology
has_related_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)
has_related_synonym: cyclo[-D-O-Val-D-Val-L-O-Ala-L-Val]3
id: CHEBI:28545
in_subset: 3 STAR

3-(indol-3-yl)-2-oxobutyric acid
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: CHEBI_35910
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
definition: A 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group.
imported from: chebi.owl
formula: C12H11NO3
inchi: InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)
inchikey: VSANSNPZLCXLRK-UHFFFAOYSA-N
mass: 217.22068
monoisotopicmass: 217.074
smiles: CC(C(=O)C(O)=O)c1c[nH]c2ccccc12
has_alternative_id: CHEBI:1607
has_alternative_id: CHEBI:20136
database_cross_reference: Beilstein:477498
database_cross_reference: KEGG:C05644
has_exact_synonym: 3-(1H-indol-3-yl)-2-oxobutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Methylindolepyruvate
id: CHEBI:28549
in_subset: 3 STAR

D-alanyllipoteichoic acid
type: Class
subclass of: lipoteichoic acid
imported from: chebi.owl
formula: C167H326N25O165P25R2
mass: 6098.795
monoisotopicmass: 6096.133
has_alternative_id: CHEBI:20896
has_alternative_id: CHEBI:4090
database_cross_reference: KEGG:C06043
has_obo_namespace: chebi_ontology
has_related_synonym: (D-Ala1->2Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro
has_related_synonym: D-Alanyl-lipoteichoic acid
has_related_synonym: D-alanyl-lipoteichoic acid
id: CHEBI:28550
in_subset: 1 STAR

beta-limit dextrin
type: Class
subclass of: limit dextrin
definition: beta-Limit dextrin is the remaining polymer produced by enzymatic hydrolyse of amylopectine with beta amylase which cannot hydrolyse the alpha-1,6 bonds at branch points.
imported from: chebi.owl
formula: (C12H20O11)n
has_alternative_id: CHEBI:10430
has_alternative_id: CHEBI:22847
database_cross_reference: KEGG:C02762
has_exact_synonym: beta-Limit dextrin
has_obo_namespace: chebi_ontology
id: CHEBI:28560
in_subset: 3 STAR

beta-D-mannose
type: Class
subclass of: CHEBI 4208
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37679
definition: A D-mannopyranose in which the anomeric centre has beta-configuration.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-RWOPYEJCSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10406
has_alternative_id: CHEBI:22807
has_alternative_id: CHEBI:41167
database_cross_reference: Beilstein:1680742
database_cross_reference: CAS:7322-31-8
database_cross_reference: DrugBank:DB02687
database_cross_reference: Gmelin:648640
database_cross_reference: KEGG:C02209
database_cross_reference: MetaCyc:CPD-12601
database_cross_reference: PDBeChem:BMA
database_cross_reference: PMID:17157281
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1680742
has_exact_synonym: BETA-D-MANNOSE
has_exact_synonym: beta-D-Mannose
has_exact_synonym: beta-D-mannopyranose
has_exact_synonym: beta-D-mannose
has_obo_namespace: chebi_ontology
id: CHEBI:28563
in_subset: 3 STAR

3-mercaptolactic acid
type: Class
subclass of: (2R)-2-hydroxy monocarboxylic acid
subclass of: thiol
subclass of: CHEBI 422
definition: A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position.
imported from: chebi.owl
formula: C3H6O3S
inchi: InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1
inchikey: OLQOVQTWRIJPRE-REOHCLBHSA-N
mass: 122.14300
monoisotopicmass: 122.004
smiles: O[C@@H](CS)C(O)=O
has_alternative_id: CHEBI:1572
has_alternative_id: CHEBI:20102
database_cross_reference: KEGG:C05823
database_cross_reference: Reaxys:5727206
has_exact_synonym: (2R)-2-hydroxy-3-sulfanylpropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-hydroxy-3-mercaptopropanoic acid
has_related_synonym: (R)-2-hydroxy-3-sulfanylpropanoic acid
has_related_synonym: (R)-3-Mercaptolactate
has_related_synonym: (R)-3-mercaptolactic acid
has_related_synonym: 3-Mercaptolactate
has_related_synonym: L-3-Mercaptolactate
has_related_synonym: L-3-mercaptolactic acid
id: CHEBI:28580
in_subset: 3 STAR

cupreine
type: Class
subclass of: CHEBI_51323
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35933
imported from: chebi.owl
formula: C19H22N2O2
inchi: InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1
inchikey: VJFMSYZSFUWQPZ-MBZVMHRFSA-N
mass: 310.39026
monoisotopicmass: 310.168
has_alternative_id: CHEBI:23413
has_alternative_id: CHEBI:3959
database_cross_reference: CAS:524-63-0
database_cross_reference: KEGG:C06530
database_cross_reference: KNApSAcK:C00026411
has_exact_synonym: (9R)-cinchonan-6',9-diol
has_exact_synonym: Cupreine
has_obo_namespace: chebi_ontology
has_related_synonym: 6'-Hydroxycinchonidine
id: CHEBI:28582
in_subset: 3 STAR

D-threose
type: Class
subclass of: CHEBI_33947
definition: The D-stereoisomer of threose.
imported from: chebi.owl
formula: C4H8O4
inchi: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1
inchikey: YTBSYETUWUMLBZ-QWWZWVQMSA-N
mass: 120.104
monoisotopicmass: 120.042
smiles: C([C@H]([C@@H](C(=O)[H])O)O)O
has_alternative_id: CHEBI:21108
has_alternative_id: CHEBI:4255
database_cross_reference: CAS:95-43-2
database_cross_reference: KEGG:C06463
database_cross_reference: PMID:3242808
database_cross_reference: Reaxys:1721696
has_exact_synonym: D-Threose
has_exact_synonym: D-threo-tetrose
has_exact_synonym: D-threose
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,3R)-2,3,4-trihydroxybutanal
has_related_synonym: D-(-)-Threose
has_related_synonym: D-threo-Tetrose
id: CHEBI:28587
in_subset: 3 STAR

N-acetylpuromycin
type: Class
subclass of: puromycins
imported from: chebi.owl
formula: C24H31N7O6
inchi: InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1
inchikey: LADKVYSQIGJMFP-IYRMOJGWSA-N
mass: 513.547
monoisotopicmass: 513.234
has_alternative_id: CHEBI:21628
has_alternative_id: CHEBI:7221
database_cross_reference: KEGG:C07032
has_exact_synonym: N-Acetylpuromycin
has_exact_synonym: N-acetylpuromycin
has_obo_namespace: chebi_ontology
id: CHEBI:28588
in_subset: 1 STAR

3'-deoxydihydrostreptomycin 6-phosphate
type: Class
subclass of: 3'-deoxydihydrostreptomycin
subclass of: streptomycin phosphate
imported from: chebi.owl
formula: C21H42N7O14P
inchi: InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1
inchikey: LJIOWVLIRDRGSB-MLIDHZNVSA-N
mass: 647.57072
monoisotopicmass: 647.253
has_alternative_id: CHEBI:1342
has_alternative_id: CHEBI:19847
database_cross_reference: KEGG:C01266
has_exact_synonym: (1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate
has_exact_synonym: 3'-Deoxydihydrostreptomycin 6-phosphate
has_obo_namespace: chebi_ontology
id: CHEBI:28590
in_subset: 3 STAR

quinidine
type: Class
subclass of: CHEBI_51323
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35933
definition: A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy.
imported from: chebi.owl
formula: C20H24N2O2
inchi: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
inchikey: LOUPRKONTZGTKE-LHHVKLHASA-N
mass: 324.41680
monoisotopicmass: 324.184
has_alternative_id: CHEBI:127150
has_alternative_id: CHEBI:26494
has_alternative_id: CHEBI:355477
has_alternative_id: CHEBI:529982
has_alternative_id: CHEBI:595841
has_alternative_id: CHEBI:597286
has_alternative_id: CHEBI:604323
has_alternative_id: CHEBI:8719
database_cross_reference: Beilstein:91866
database_cross_reference: CAS:56-54-2
database_cross_reference: DrugBank:DB00908
database_cross_reference: Drug_Central:2346
database_cross_reference: KEGG:C06527
database_cross_reference: KEGG:D08458
database_cross_reference: LINCS:LSM-3325
database_cross_reference: PMID:12477351
database_cross_reference: PMID:12699389
database_cross_reference: PMID:14971904
database_cross_reference: PMID:14973303
database_cross_reference: PMID:15089813
database_cross_reference: PMID:15225721
database_cross_reference: PMID:15270556
database_cross_reference: PMID:15328252
database_cross_reference: PMID:16570918
database_cross_reference: PMID:17132069
database_cross_reference: PMID:17228875
database_cross_reference: PMID:17249648
database_cross_reference: PMID:17870541
database_cross_reference: PMID:18324762
database_cross_reference: PMID:18395298
database_cross_reference: PMID:18788725
database_cross_reference: PMID:23861085
database_cross_reference: PMID:24130427
database_cross_reference: PMID:445303
database_cross_reference: PMID:8337232
database_cross_reference: PMID:9864343
database_cross_reference: Reaxys:91866
has_exact_synonym: (9S)-6'-methoxycinchonan-9-ol
has_exact_synonym: Quinidine
has_exact_synonym: quinidine
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-Quinidine
has_related_synonym: (+)-quinidine
has_related_synonym: (8R,9S)-quinidine
has_related_synonym: (R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol
has_related_synonym: (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
has_related_synonym: (S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol
has_related_synonym: 6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol
has_related_synonym: CIN-QUIN
has_related_synonym: Chinidin
has_related_synonym: Conchinin
has_related_synonym: Kinidin
has_related_synonym: alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol
has_related_synonym: beta-quinine
has_related_synonym: chinidinum
has_related_synonym: conquinine
has_related_synonym: pitayine
has_related_synonym: quinidina
id: CHEBI:28593
in_subset: 3 STAR

1-O-oleoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: lysophosphatidylcholine (18:1/0:0)
subclass of: CHEBI_58168
subclass of: CHEBI_76083
definition: An oleoyl-sn-glycero-3-phosphocholine in which the acyl group at position 1 is (9Z)-octadecenoyl (oleoyl) and the hydroxy group at position 2 is unsubstituted.
imported from: chebi.owl
formula: C26H52NO7P
inchi: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1
inchikey: YAMUFBLWGFFICM-PTGWMXDISA-N
mass: 521.668
monoisotopicmass: 521.348
smiles: O(C[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]
has_alternative_id: CHEBI:19077
has_alternative_id: CHEBI:661
has_alternative_id: CHEBI:74342
database_cross_reference: CAS:3542-29-8
database_cross_reference: HMDB:HMDB0002815
database_cross_reference: KEGG:C03916
database_cross_reference: LIPID_MAPS_instance:LMGP01050032
database_cross_reference: PMID:25642819
database_cross_reference: Reaxys:5780599
has_exact_synonym: (2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
has_exact_synonym: 1-O-oleoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-Oleoyl-sn-glycero-3-phosphorylcholine
has_related_synonym: 1-Oleoylglycerophosphocholine
has_related_synonym: 1-oleoyl-2-hydroxy-sn-glycero-3-phosphocholine
has_related_synonym: 3-Oleoyl-rac-glycerol-1-phosphorylcholine
has_related_synonym: LPC 18:1(9Z)/0:0
has_related_synonym: LPC(18:1(9Z)/0:0)
has_related_synonym: LysoPC 18:1(9Z)/0:0
has_related_synonym: LysoPC(18:1(9Z)/0:0)
has_related_synonym: PC 18:1(9Z)/0:0
has_related_synonym: PC(18:1(9Z)/0:0)
has_related_synonym: lysophosphatidylcholine(18:1(9Z)/0:0)
id: CHEBI:28610
in_subset: 3 STAR

fructopyranose
type: Class
subclass of: fructose
imported from: chebi.owl
formula: C6H12O6
has_alternative_id: CHEBI:24107
has_alternative_id: CHEBI:5176
database_cross_reference: KEGG:C05003
has_exact_synonym: fructopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: Fructose(pyranose)
id: CHEBI:28614
in_subset: 3 STAR

p-tolualdehyde
type: Class
subclass of: tolualdehyde
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A tolualdehyde compound with the methyl substituent at the 4-position.
imported from: chebi.owl
formula: C8H8O
inchi: InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
inchikey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
mass: 120.14850
monoisotopicmass: 120.058
smiles: Cc1ccc(C=O)cc1
has_alternative_id: CHEBI:10632
has_alternative_id: CHEBI:25831
database_cross_reference: Beilstein:385772
database_cross_reference: CAS:104-87-0
database_cross_reference: Gmelin:27123
database_cross_reference: HMDB:HMDB0029638
database_cross_reference: KEGG:C06758
database_cross_reference: MetaCyc:CPD-8773
database_cross_reference: PMID:17019936
database_cross_reference: PMID:20016999
database_cross_reference: PMID:21982394
database_cross_reference: Reaxys:385772
database_cross_reference: Wikipedia:4-Methylbenzaldehyde
has_exact_synonym: 4-methylbenzaldehyde
has_exact_synonym: p-Tolualdehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Methylbenzaldehyde
has_related_synonym: 4-Tolualdehyde
has_related_synonym: 4-Toluylaldehyde
has_related_synonym: PTAL
has_related_synonym: Paratolualdehyde
has_related_synonym: p-Formyltoluene
has_related_synonym: p-Methylbenzaldehyde
has_related_synonym: p-Toluylaldehyde
has_related_synonym: p-Tolylaldehyde
has_related_synonym: para-Methylbenzaldehyde
has_related_synonym: para-Tolualdehyde
has_related_synonym: para-Toluyl aldehyde
id: CHEBI:28617
in_subset: 3 STAR

3-phenylpropionic acid
type: Class
subclass of: benzenes
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: propionic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51057
definition: A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.
imported from: chebi.owl
formula: C9H10O2
inchi: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
inchikey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
mass: 150.17450
monoisotopicmass: 150.068
smiles: OC(=O)CCc1ccccc1
has_alternative_id: CHEBI:26002
has_alternative_id: CHEBI:26005
has_alternative_id: CHEBI:43112
has_alternative_id: CHEBI:8103
database_cross_reference: Beilstein:907515
database_cross_reference: CAS:501-52-0
database_cross_reference: DrugBank:DB02024
database_cross_reference: ECMDB:ECMDB00764
database_cross_reference: Gmelin:102198
database_cross_reference: HMDB:HMDB0000764
database_cross_reference: KEGG:C05629
database_cross_reference: MetaCyc:3-PHENYLPROPIONATE
database_cross_reference: PDBeChem:HCI
database_cross_reference: PMID:18062653
database_cross_reference: PMID:20972783
database_cross_reference: PMID:23470767
database_cross_reference: PMID:24216280
database_cross_reference: Reaxys:907515
database_cross_reference: Wikipedia:Phenylpropanoic_acid
has_exact_synonym: 3-phenylpropanoic acid
has_exact_synonym: 3-phenylpropionic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Phenyl-propionic acid
has_related_synonym: 3-Phenylpropanoic acid
has_related_synonym: 3-Phenylpropionsaeure
has_related_synonym: 3PP
has_related_synonym: HYDROCINNAMIC ACID
has_related_synonym: Hydrozimtsaeure
has_related_synonym: Phenylpropanoate
has_related_synonym: benzenepropanoic acid
has_related_synonym: benzenepropionic acid
has_related_synonym: benzylacetic acid
has_related_synonym: beta-phenylpropionic acid
has_related_synonym: dihydrocinnamic acid
id: CHEBI:28631
in_subset: 3 STAR

lipoteichoic acid
type: Class
subclass of: teichoic acid
definition: A teichoic acid which is covalently bound to a lipid.
imported from: chebi.owl
has_alternative_id: CHEBI:25063
has_alternative_id: CHEBI:6496
database_cross_reference: PMID:6083437
database_cross_reference: PMID:9188087
has_obo_namespace: chebi_ontology
id: CHEBI:28640
in_subset: 3 STAR

bleomycin B2
type: Class
subclass of: bleomycin
subclass of: Restriction
  on property: has role
  some values from: metabolite
imported from: chebi.owl
formula: C54H82N20O21S2
formula: C55H84N20O21S2
formula: C55H85N20O21S2
inchikey: NBLHOLNNKJBEDC-XOGQCRKLSA-N
mass: 1425.50700
monoisotopicmass: 1410.540
monoisotopicmass: 1424.556
monoisotopicmass: 1425.564
has_alternative_id: CHEBI:22906
has_alternative_id: CHEBI:3140
has_alternative_id: CHEBI:41157
has_alternative_id: CHEBI:67809
database_cross_reference: CAS:9060-10-0
database_cross_reference: KEGG:C01895
database_cross_reference: KNApSAcK:C00018853
database_cross_reference: PDBeChem:BLB
database_cross_reference: PMID:21210656
has_exact_synonym: BLEOMYCIN B2
has_exact_synonym: Bleomycin B2
has_exact_synonym: bleomycin b2
has_obo_namespace: chebi_ontology
has_related_synonym: BLM B2
has_related_synonym: Dehydrophleomycin D1
has_related_synonym: Phleomycin D2
has_related_synonym: amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name)
id: CHEBI:28641
in_subset: 1 STAR

2-oxopentanoate
type: Class
subclass of: oxopentanoates
subclass of: CHEBI_35179
subclass of: Restriction
  on property: has functional parent
  some values from: valerate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33033
definition: A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxopentanoic acid, obtained by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C5H7O3
inchi: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
inchikey: KDVFRMMRZOCFLS-UHFFFAOYSA-M
mass: 115.10728
monoisotopicmass: 115.040
smiles: CCCC(=O)C([O-])=O
has_alternative_id: CHEBI:1257
has_alternative_id: CHEBI:19753
database_cross_reference: Beilstein:3903935
database_cross_reference: Gmelin:533175
has_exact_synonym: 2-Oxopentanoate
has_exact_synonym: 2-oxopentanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-oxovalerate
has_related_synonym: alpha-ketovalerate
id: CHEBI:28644
in_subset: 3 STAR

beta-D-fructofuranose
type: Class
subclass of: CHEBI_37721
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_43703
imported from: chebi.owl
formula: C6H12O6
inchi: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
inchikey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
mass: 180.15588
monoisotopicmass: 180.063
smiles: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
has_alternative_id: CHEBI:10373
has_alternative_id: CHEBI:22766
has_alternative_id: CHEBI:42560
database_cross_reference: Beilstein:1680732
database_cross_reference: CAS:53188-23-1
database_cross_reference: KEGG:C02336
database_cross_reference: KNApSAcK:C00001117
database_cross_reference: PDBeChem:FRU
has_exact_synonym: beta-D-fructofuranose
has_obo_namespace: chebi_ontology
has_related_synonym: FRUCTOSE
has_related_synonym: beta-D-Fructose
has_related_synonym: beta-D-arabino-Hexulose
has_related_synonym: beta-Fruit sugar
has_related_synonym: beta-Levulose
id: CHEBI:28645
in_subset: 3 STAR

3-phosphoglycerol-glutathione
type: Class
subclass of: 1-acyl-sn-glycerol 3-phosphate
subclass of: glutathione derivative
imported from: chebi.owl
formula: C13H24N3O11PS
inchikey: CKTQNSWWNVYDSI-NPPUSCPJSA-N
mass: 461.384
monoisotopicmass: 461.087
has_alternative_id: CHEBI:1660
has_alternative_id: CHEBI:20190
database_cross_reference: KEGG:C03928
has_exact_synonym: 3-Phosphoglycerol-glutathione
has_exact_synonym: 3-phosphoglycerol-glutathione
has_obo_namespace: chebi_ontology
id: CHEBI:28656
in_subset: 1 STAR

alpha-D-manno-heptulopyranose
type: Class
subclass of: CHEBI_78365
imported from: chebi.owl
formula: C7H14O7
inchi: InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1
inchikey: HAIWUXASLYEWLM-VEIUFWFVSA-N
mass: 210.18186
monoisotopicmass: 210.074
has_alternative_id: CHEBI:10259
has_alternative_id: CHEBI:22402
database_cross_reference: Beilstein:1943488
database_cross_reference: KEGG:C08236
has_exact_synonym: alpha-D-manno-hept-2-ulopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Mannoheptulopyranose
id: CHEBI:28657
in_subset: 3 STAR

gamma-linolenic acid
type: Class
subclass of: linolenic acid
subclass of: CHEBI_36009
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12.
imported from: chebi.owl
formula: C18H30O2
inchi: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
inchikey: VZCCETWTMQHEPK-QNEBEIHSSA-N
mass: 278.42960
monoisotopicmass: 278.225
smiles: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
has_alternative_id: CHEBI:10573
has_alternative_id: CHEBI:24197
database_cross_reference: Beilstein:1712253
database_cross_reference: CAS:506-26-3
database_cross_reference: Drug_Central:1276
database_cross_reference: HMDB:HMDB0003073
database_cross_reference: KEGG:C06426
database_cross_reference: KEGG:D07213
database_cross_reference: KNApSAcK:C00001226
database_cross_reference: LIPID_MAPS_instance:LMFA01030141
database_cross_reference: MetaCyc:CPD-8117
database_cross_reference: PMID:11385052
database_cross_reference: PMID:24435467
database_cross_reference: PMID:9732298
database_cross_reference: Reaxys:1712253
database_cross_reference: Wikipedia:Gamma-Linolenic_acid
has_exact_synonym: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
has_exact_synonym: gamma-Linolenic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (6,9,12)-linolenic acid
has_related_synonym: (6Z,9Z,12Z)-Octadecatrienoic acid
has_related_synonym: (Z,Z,Z)-6,9,12-octadecatrienoic acid
has_related_synonym: 18:3 (n-6)
has_related_synonym: 6,9,12-Octadecatrienoic acid
has_related_synonym: 6-cis,9-cis,12-cis-octadecatrienoic acid
has_related_synonym: C18:3 (n-6)
has_related_synonym: C18:3, n-6,9,12 all-cis
has_related_synonym: GLA
has_related_synonym: Gamolenic acid
has_related_synonym: Octadeca-6,9,12-triensaeure
has_related_synonym: all-cis-6,9,12-octadecatrienoic acid
has_related_synonym: cis-Delta(6,9,12)-octadecatrienoic acid
has_related_synonym: gamma-Linolensaeure
has_related_synonym: gamoleic acid
has_related_synonym: gamolenic acid
id: CHEBI:28661
in_subset: 3 STAR

bacitracin
type: Class
subclass of: CHEBI_60004
definition: 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.
imported from: chebi.owl
has_alternative_id: CHEBI:22684
has_alternative_id: CHEBI:2970
database_cross_reference: CAS:1405-87-4
database_cross_reference: DrugBank:DB00626
database_cross_reference: KEGG:C01667
database_cross_reference: KEGG:D00128
database_cross_reference: Wikipedia:Bacitracin
has_exact_synonym: Bacitracin
has_obo_namespace: chebi_ontology
has_related_synonym: Baciim
has_related_synonym: bacitracin
has_related_synonym: bacitracina
has_related_synonym: bacitracine
has_related_synonym: bacitracins
has_related_synonym: bacitracinum
id: CHEBI:28669
in_subset: 3 STAR

cuminaldehyde
type: Class
subclass of: benzaldehydes
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities.
imported from: chebi.owl
formula: C10H12O
inchi: InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
inchikey: WTWBUQJHJGUZCY-UHFFFAOYSA-N
mass: 148.20170
monoisotopicmass: 148.089
smiles: CC(C)c1ccc(C=O)cc1
has_alternative_id: CHEBI:10623
has_alternative_id: CHEBI:25824
database_cross_reference: CAS:122-03-2
database_cross_reference: HMDB:HMDB0002214
database_cross_reference: KEGG:C06577
database_cross_reference: KNApSAcK:C00003039
database_cross_reference: MetaCyc:CPD-1003
database_cross_reference: PMID:21338771
database_cross_reference: PMID:22746406
database_cross_reference: PMID:23507295
database_cross_reference: PMID:23564737
database_cross_reference: PMID:23865423
database_cross_reference: PMID:24507878
database_cross_reference: Reaxys:636547
database_cross_reference: Wikipedia:Cuminaldehyde
has_exact_synonym: 4-(propan-2-yl)benzaldehyde
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Isopropylbenzaldehyde
has_related_synonym: Cumaldehyde
has_related_synonym: Cumic aldehyde
has_related_synonym: Cuminic aldehyde
has_related_synonym: Cuminyl aldehyde
has_related_synonym: p-Cumic aldehyde
has_related_synonym: p-Isopropylbenzaldehyde
has_related_synonym: p-Isopropylbenzenecarboxaldehyde
id: CHEBI:28671
in_subset: 3 STAR

dextrin
type: Class
subclass of: dextrins
imported from: chebi.owl
formula: (C12H20O11)n
has_alternative_id: CHEBI:23651
has_alternative_id: CHEBI:4468
database_cross_reference: CAS:9004-53-9
database_cross_reference: KEGG:C00721
database_cross_reference: KEGG:D06507
database_cross_reference: KEGG:G10545
database_cross_reference: Wikipedia:Dextrin
has_exact_synonym: Dextrin
has_exact_synonym: dextrin
has_obo_namespace: chebi_ontology
id: CHEBI:28675
in_subset: 1 STAR

alpha-cellobiose
type: Class
subclass of: cellobiose
definition: A cellobiose with an alpha-configuration at the anomeric position.
imported from: chebi.owl
formula: C12H22O11
inchi: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1
inchikey: GUBGYTABKSRVRQ-MFRLZQSSSA-N
mass: 342.29648
monoisotopicmass: 342.116
has_alternative_id: CHEBI:10218
has_alternative_id: CHEBI:22448
database_cross_reference: Beilstein:1292751
database_cross_reference: KEGG:C06421
database_cross_reference: KEGG:G00289
database_cross_reference: PDBeChem:CBK
database_cross_reference: Reaxys:1292751
has_exact_synonym: alpha-Cellobiose
has_exact_synonym: beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: 1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose
has_related_synonym: 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose
id: CHEBI:28676
in_subset: 3 STAR

N-acetyl-O-demethylpuromycin
type: Class
subclass of: puromycins
imported from: chebi.owl
formula: C23H29N7O6
inchi: InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/t15-,16+,17+,19+,23+/m0/s1
inchikey: ZMYRMMCUDKHWQQ-PXBBLBRZSA-N
mass: 499.521
monoisotopicmass: 499.218
has_alternative_id: CHEBI:21570
has_alternative_id: CHEBI:7159
database_cross_reference: KEGG:C07031
has_exact_synonym: N-Acetyl-O-demethylpuromycin
has_exact_synonym: N-acetyl-O-demethylpuromycin
has_obo_namespace: chebi_ontology
id: CHEBI:28682
in_subset: 1 STAR

N-acetyl-2,7-anhydro-alpha-neuraminic acid
type: Class
subclass of: N-acetylneuraminic acids
subclass of: CHEBI_63378
imported from: chebi.owl
formula: C11H17NO8
inchi: InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1
inchikey: NCMJSVDTRDLWJE-YRMXFSIDSA-N
mass: 291.25462
monoisotopicmass: 291.095
has_alternative_id: CHEBI:19406
has_alternative_id: CHEBI:45584
has_alternative_id: CHEBI:960
database_cross_reference: CAS:95574-95-1
database_cross_reference: KEGG:C04521
has_exact_synonym: 5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
has_related_synonym: 2,7-Anhydro-alpha-N-acetylneuraminic acid
id: CHEBI:28695
in_subset: 3 STAR

20-hydroxy-leukotriene E4
type: Class
subclass of: primary alcohol
subclass of: L-cysteine thioether
subclass of: CHEBI_35681
subclass of: CHEBI_36164
subclass of: CHEBI_83822
subclass of: Restriction
  on property: has functional parent
  some values from: leukotriene E4
imported from: chebi.owl
formula: C23H37NO6S
inchi: InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
inchikey: BJRMBXPQAMDCMG-CMJQBAFXSA-N
mass: 455.60800
monoisotopicmass: 455.234
smiles: N[C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O
has_alternative_id: CHEBI:11660
has_alternative_id: CHEBI:1291
has_alternative_id: CHEBI:19798
database_cross_reference: CAS:111844-33-8
database_cross_reference: KEGG:C03577
database_cross_reference: LIPID_MAPS_instance:LMFA03020025
has_exact_synonym: (5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid
has_exact_synonym: 20-Hydroxy-leukotriene E4
has_exact_synonym: 20-hydroxy-leukotriene E4
has_exact_synonym: S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine
has_obo_namespace: chebi_ontology
has_related_synonym: 20-OH-LTE4
has_related_synonym: 20-OH-Leukotriene E4
id: CHEBI:28700
in_subset: 3 STAR

dihydrostreptomycin 3'alpha-phosphate
type: Class
subclass of: streptomycin phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_38291
imported from: chebi.owl
formula: C21H42N7O15P
inchi: InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1
inchikey: CYLJNXXMQIXPAD-PQMJGINDSA-N
mass: 647.57072
monoisotopicmass: 663.248
has_alternative_id: CHEBI:23770
has_alternative_id: CHEBI:4588
database_cross_reference: KEGG:C04382
has_exact_synonym: (1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside
has_exact_synonym: Dihydrostreptomycin 3'alpha-phosphate
has_obo_namespace: chebi_ontology
id: CHEBI:28703
in_subset: 3 STAR

glycogen (amylose chain)n-[(1->6)-amylose chain]4
type: Class
subclass of: glycogens
imported from: chebi.owl
has_alternative_id: CHEBI:24382
has_alternative_id: CHEBI:5469
database_cross_reference: KEGG:C05742
has_obo_namespace: chebi_ontology
has_related_synonym: Glycogen amylose chain(n)-1,6-amylose chain(4)
has_related_synonym: glycogen amylose chain(n)-1,6-amylose chain(4)
id: CHEBI:28704
in_subset: 1 STAR

(9Z)-hexadecenoic acid
type: Class
subclass of: CHEBI_72004
definition: A hexadecenoic acid with a cis-double bond at position C-9.
imported from: chebi.owl
formula: C16H30O2
inchi: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
inchikey: SECPZKHBENQXJG-FPLPWBNLSA-N
mass: 254.409
monoisotopicmass: 254.225
smiles: C(CCCCCCC/C=C\CCCCCC)(=O)O
has_alternative_id: CHEBI:25836
has_alternative_id: CHEBI:44696
has_alternative_id: CHEBI:7897
database_cross_reference: Beilstein:1725389
database_cross_reference: CAS:373-49-9
database_cross_reference: DrugBank:DB04257
database_cross_reference: KEGG:C08362
database_cross_reference: KNApSAcK:C00001234
database_cross_reference: KNApSAcK:C00029354
database_cross_reference: LIPID_MAPS_instance:LMFA01030056
database_cross_reference: PDBeChem:PAM
database_cross_reference: PMID:19761868
database_cross_reference: PMID:24362891
database_cross_reference: Reaxys:1725389
has_exact_synonym: (9Z)-Hexadecenoic acid
has_exact_synonym: (9Z)-hexadec-9-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (Z)-9-hexadecenoic acid
has_related_synonym: (Z)-hexadec-9-enoic acid
has_related_synonym: 16:1Delta9
has_related_synonym: 9-cis-hexadecenoic acid
has_related_synonym: PALMITOLEIC ACID
has_related_synonym: Palmitoleic acid
has_related_synonym: cis-9-Hexadecenoic acid
has_related_synonym: cis-Delta(9)-hexadecenoic acid
has_related_synonym: palmitolinoleic acid
has_related_synonym: zoomaric acid
id: CHEBI:28716
in_subset: 3 STAR

glycogen (amylopectin chain)n
type: Class
subclass of: glycogens
imported from: chebi.owl
has_alternative_id: CHEBI:24380
has_alternative_id: CHEBI:5467
database_cross_reference: KEGG:C05735
has_obo_namespace: chebi_ontology
has_related_synonym: Glycogen amylopectin chain(n)
has_related_synonym: glycogen amylopectin chain(n)
id: CHEBI:28720
in_subset: 1 STAR

N(6')-acetylkanamycin
type: Class
subclass of: acetylkanamycin
imported from: chebi.owl
has_alternative_id: CHEBI:21850
has_alternative_id: CHEBI:21852
has_alternative_id: CHEBI:7400
has_exact_synonym: N(6')-acetylkanamycin
has_obo_namespace: chebi_ontology
has_related_synonym: N(6')-acetylkanamycins
id: CHEBI:28725
in_subset: 3 STAR

alpha-D-mannose
type: Class
subclass of: CHEBI 4208
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_37680
definition: D-Mannopyranose having alpha-configuration at the anomeric centre.
imported from: chebi.owl
formula: C6H12O6
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
inchikey: WQZGKKKJIJFFOK-PQMKYFCFSA-N
mass: 180.15588
monoisotopicmass: 180.063
has_alternative_id: CHEBI:10260
has_alternative_id: CHEBI:22403
has_alternative_id: CHEBI:43805
database_cross_reference: Beilstein:1281606
database_cross_reference: CAS:3458-28-4
database_cross_reference: CAS:7296-15-3
database_cross_reference: DrugBank:DB02944
database_cross_reference: Gmelin:185283
database_cross_reference: KEGG:C00936
database_cross_reference: KNApSAcK:C00001126
database_cross_reference: PDB:1OP3
database_cross_reference: PDB:1OP5
database_cross_reference: PDBeChem:MAN
database_cross_reference: PMID:19443021
database_cross_reference: PMID:25568069
database_cross_reference: Reaxys:1281606
has_exact_synonym: ALPHA-D-MANNOSE
has_exact_synonym: alpha-D-Mannose
has_exact_synonym: alpha-D-mannopyranose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-D-Man
has_related_synonym: alpha-D-mannopyranose
id: CHEBI:28729
in_subset: 3 STAR

1-linoleoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_91309
definition: A lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl.
imported from: chebi.owl
formula: C26H50NO7P
inchi: InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
inchikey: SPJFYYJXNPEZDW-FTJOPAKQSA-N
mass: 519.65150
monoisotopicmass: 519.332
smiles: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C
has_alternative_id: CHEBI:19057
has_alternative_id: CHEBI:637
has_alternative_id: CHEBI:73869
has_alternative_id: CHEBI:84022
database_cross_reference: HMDB:HMDB0010386
database_cross_reference: KEGG:C04100
database_cross_reference: LIPID_MAPS_instance:LMGP01050035
database_cross_reference: MetaCyc:CPD-8347
database_cross_reference: Reaxys:5664613
has_exact_synonym: (2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
has_exact_synonym: (2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
has_exact_synonym: 1-Linoleoyl-sn-glycero-3-phosphocholine
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine
has_related_synonym: 1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
has_related_synonym: 1-18:2-lysoPC
has_related_synonym: 1-Linoleoyl-glycero-3-phosphocholine
has_related_synonym: 1-Linoleoylglycerophosphocholine
has_related_synonym: 1-linoleoyl-GPC
has_related_synonym: 1-linoleoyl-GPC (18:2)
has_related_synonym: GPC(18:2)
has_related_synonym: GPC(18:2/0:0)
has_related_synonym: LPC 18:2(9Z,12Z)/0:0
has_related_synonym: LPC(18:2)
has_related_synonym: LPC(18:2/0:0)
has_related_synonym: LPC(18:2n6/0:0)
has_related_synonym: LPC(18:2omega6/0:0)
has_related_synonym: LyPC(18:2)
has_related_synonym: LyPC(18:2n6/0:0)
has_related_synonym: LyPC(18:2omega6/0:0)
has_related_synonym: LysoPC 18:2(9Z,12Z)/0:0
has_related_synonym: LysoPC(18:2(9Z,12Z)/0:0)
has_related_synonym: LysoPC(18:2)
has_related_synonym: LysoPC(18:2/0:0)
has_related_synonym: LysoPC(18:2n6/0:0)
has_related_synonym: LysoPC(18:2omega6/0:0)
has_related_synonym: Lysophosphatidylcholine(18:2)
has_related_synonym: Lysophosphatidylcholine(18:2/0:0)
has_related_synonym: Lysophosphatidylcholine(18:2n6/0:0)
has_related_synonym: Lysophosphatidylcholine(18:2omega6/0:0)
has_related_synonym: PC 18:2(9Z,12Z)/0:0
has_related_synonym: PC(18:2(9Z,12Z)/0:0)
has_related_synonym: lysophosphatidylcholine(18:2(9Z,12Z)/0:0)
id: CHEBI:28733
in_subset: 3 STAR

sodium fluoride
type: Class
subclass of: fluoride salt
definition: A metal fluoride salt with a Na(+) counterion.
imported from: chebi.owl
formula: FNa
formula: Na.F
inchi: InChI=1S/FH.Na/h1H;/q;+1/p-1
inchikey: PUZPDOWCWNUUKD-UHFFFAOYSA-M
mass: 41.98817
monoisotopicmass: 41.988
smiles: [F-].[Na+]
has_alternative_id: CHEBI:26713
has_alternative_id: CHEBI:9178
database_cross_reference: CAS:7681-49-4
database_cross_reference: KEGG:C08142
database_cross_reference: KEGG:D00943
database_cross_reference: Wikipedia:Sodium_Fluoride
has_exact_synonym: Sodium fluoride
has_exact_synonym: sodium fluoride
has_obo_namespace: chebi_ontology
has_related_synonym: NaF
id: CHEBI:28741
in_subset: 3 STAR

picolinic acid
type: Class
subclass of: chemical entity
subclass of: pyridinemonocarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_38184
definition: A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan.
imported from: chebi.owl
formula: C6H5NO2
inchi: InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
inchikey: SIOXPEMLGUPBBT-UHFFFAOYSA-N
mass: 123.10940
monoisotopicmass: 123.032
smiles: OC(=O)c1ccccn1
has_alternative_id: CHEBI:26128
has_alternative_id: CHEBI:47159
has_alternative_id: CHEBI:8201
database_cross_reference: Beilstein:109595
database_cross_reference: CAS:98-98-6
database_cross_reference: Gmelin:3318
database_cross_reference: HMDB:HMDB0002243
database_cross_reference: KEGG:C10164
database_cross_reference: KNApSAcK:C00002063
database_cross_reference: MetaCyc:PICOLINATE
database_cross_reference: PDBeChem:6PC
database_cross_reference: PMID:15206716
database_cross_reference: PMID:15206793
database_cross_reference: PMID:15290459
database_cross_reference: PMID:16303883
database_cross_reference: PMID:23630570
database_cross_reference: PMID:24119749
database_cross_reference: PMID:7064867
database_cross_reference: PMID:7969932
database_cross_reference: Reaxys:109595
database_cross_reference: Wikipedia:Picolinic_acid
has_exact_synonym: Picolinic acid
has_exact_synonym: pyridine-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Pyridinecarboxylic acid
has_related_synonym: 2-carboxypyridine
has_related_synonym: PYRIDINE-2-CARBOXYLIC ACID
has_related_synonym: alpha-picolinic acid
has_related_synonym: alpha-pyridinecarboxylic acid
has_related_synonym: o-pyridinecarboxylic acid
id: CHEBI:28747
in_subset: 3 STAR

aryl beta-D-glucoside
type: Class
subclass of: beta-D-glucoside
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_33658
imported from: chebi.owl
has_alternative_id: CHEBI:13824
has_alternative_id: CHEBI:22641
has_alternative_id: CHEBI:2858
database_cross_reference: KEGG:C03097
has_exact_synonym: Aryl beta-D-glucoside
has_exact_synonym: aryl beta-D-glucoside
has_obo_namespace: chebi_ontology
has_related_synonym: an aryl beta-D-glucoside
has_related_synonym: aryl beta-D-glucosides
id: CHEBI:28749
in_subset: 3 STAR

2,4,6-trichlorophenol
type: Class
subclass of: trichlorophenol
definition: A trichlorophenol with phenolic substituents on positions 2, 4 and 6.
imported from: chebi.owl
formula: C6H3Cl3O
inchi: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
inchikey: LINPIYWFGCPVIE-UHFFFAOYSA-N
mass: 197.44600
monoisotopicmass: 195.925
smiles: Oc1c(Cl)cc(Cl)cc1Cl
has_alternative_id: CHEBI:19334
has_alternative_id: CHEBI:898
database_cross_reference: Beilstein:776729
database_cross_reference: CAS:88-06-2
database_cross_reference: Gmelin:3766
database_cross_reference: KEGG:C07098
database_cross_reference: MetaCyc:TRICHLOROPHENOL
database_cross_reference: PDBeChem:T6C
database_cross_reference: PMID:21863115
database_cross_reference: PMID:22748215
database_cross_reference: PMID:23995979
database_cross_reference: PMID:24078273
database_cross_reference: Reaxys:776729
database_cross_reference: UM-BBD_compID:c0330
database_cross_reference: Wikipedia:2,4,6-Trichlorophenol
has_exact_synonym: 2,4,6-Trichlorophenol
has_exact_synonym: 2,4,6-trichlorophenol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,3,5-Trichloro-2-hydroxybenzene
has_related_synonym: 2,4,6-TCP
id: CHEBI:28755
in_subset: 3 STAR

Eutypine
type: Class
subclass of: benzaldehydes
imported from: chebi.owl
formula: C12H10O2
inchi: InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3
inchikey: SFCYVTIQMNZUCZ-UHFFFAOYSA-N
mass: 186.207
monoisotopicmass: 186.068
smiles: CC(=C)C#Cc1cc(C=O)ccc1O
has_alternative_id: CHEBI:24010
has_alternative_id: CHEBI:4945
database_cross_reference: CAS:121007-17-8
database_cross_reference: KEGG:C08448
database_cross_reference: KNApSAcK:C00001282
has_exact_synonym: Eutypine
has_exact_synonym: eutypine
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde
has_related_synonym: 4-hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde
id: CHEBI:28756
in_subset: 1 STAR

fructose
type: Class
subclass of: ketohexose
definition: A ketohexose that is an isomer of glucose.
imported from: chebi.owl
formula: C6H12O6
mass: 180.15588
has_alternative_id: CHEBI:24104
has_alternative_id: CHEBI:24110
has_alternative_id: CHEBI:5172
database_cross_reference: CAS:30237-26-4
database_cross_reference: DrugBank:DB04173
database_cross_reference: KEGG:C01496
database_cross_reference: Wikipedia:Fructose
has_exact_synonym: Fructose
has_exact_synonym: arabino-hex-2-ulose
has_exact_synonym: fructose
has_obo_namespace: chebi_ontology
has_related_synonym: Fru
has_related_synonym: Fruchtzucker
has_related_synonym: Fruktose
has_related_synonym: arabino-Hexulose
id: CHEBI:28757
in_subset: 3 STAR

N-acetyl-D-galactosaminide
type: Class
subclass of: hexosaminide
subclass of: N-acetyl-D-hexosaminide
subclass of: CHEBI_63367
imported from: chebi.owl
formula: C8H14NO6R
mass: 220.19990
monoisotopicmass: 220.082
has_alternative_id: CHEBI:21505
has_alternative_id: CHEBI:7113
database_cross_reference: KEGG:C02848
has_exact_synonym: N-Acetyl-D-galactosaminide
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-D-galactosaminides
id: CHEBI:28761
in_subset: 3 STAR

alpha-L-arabinofuranose
type: Class
subclass of: CHEBI 6178
imported from: chebi.owl
formula: C5H10O5
inchi: InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1
inchikey: HMFHBZSHGGEWLO-QMKXCQHVSA-N
mass: 150.12990
monoisotopicmass: 150.053
smiles: OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
has_alternative_id: CHEBI:10288
has_alternative_id: CHEBI:22419
has_alternative_id: CHEBI:40628
database_cross_reference: Beilstein:1904883
database_cross_reference: DrugBank:DB03142
database_cross_reference: PDBeChem:AHR
has_exact_synonym: ALPHA-L-ARABINOFURANOSE
has_exact_synonym: alpha-L-arabinofuranose
has_obo_namespace: chebi_ontology
has_related_synonym: alpha-L-Arabinose
id: CHEBI:28772
in_subset: 3 STAR

1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36701
definition: A 1-thio-sn-glycero-3-phosphocholine compound having 1-S-hexadecyl- and 2-O-hexadecylphosphono substituents.
imported from: chebi.owl
formula: C40H86NO7P2S
inchi: InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1
inchikey: QPCQVOLQSLKQHW-FAIXQHPJSA-O
mass: 787.12600
monoisotopicmass: 786.560
smiles: CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC
has_alternative_id: CHEBI:19045
has_alternative_id: CHEBI:628
database_cross_reference: KEGG:C04862
has_exact_synonym: (7S)-7-[(hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminium 4,9-dioxide
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine
id: CHEBI:28781
in_subset: 3 STAR

primeverose
type: Class
subclass of: glycosylglucose
imported from: chebi.owl
formula: C11H20O10
inchi: InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1
inchikey: XOPPYWGGTZVUFP-DLWPFLMGSA-N
mass: 312.27050
monoisotopicmass: 312.106
has_alternative_id: CHEBI:20687
has_alternative_id: CHEBI:2224
database_cross_reference: CAS:26531-85-1
database_cross_reference: KEGG:C08245
has_exact_synonym: Primeverose
has_exact_synonym: beta-D-xylopyranosyl-(1->6)-D-glucose
has_obo_namespace: chebi_ontology
has_related_synonym: 6-O-beta-D-Xylopyranosyl-D-glucose
has_related_synonym: 6-O-beta-D-xylopyranosyl-D-glucose
has_related_synonym: beta-D-Xylp-(1->6)-D-Glc
id: CHEBI:28784
in_subset: 3 STAR

L-glucitol
type: Class
subclass of: glucitol
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-glucitol
definition: The L-enantiomer of glucitol.
imported from: chebi.owl
formula: C6H14O6
inchi: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
inchikey: FBPFZTCFMRRESA-FSIIMWSLSA-N
mass: 182.17176
monoisotopicmass: 182.079
smiles: OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
has_alternative_id: CHEBI:21394
has_alternative_id: CHEBI:6223
database_cross_reference: Beilstein:1721906
database_cross_reference: CAS:6706-59-8
database_cross_reference: ECMDB:ECMDB00247
database_cross_reference: Gmelin:648560
database_cross_reference: KEGG:C01722
database_cross_reference: MetaCyc:CPD-12810
database_cross_reference: PMID:19695255
database_cross_reference: Reaxys:1721906
database_cross_reference: YMDB:YMDB00724
has_exact_synonym: L-Glucitol
has_exact_synonym: L-glucitol
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: D-Gulitol
has_related_synonym: D-gulitol
has_related_synonym: L-Sorbitol
has_related_synonym: L-sorbitol
id: CHEBI:28789
in_subset: 3 STAR

beta-D-glucan
type: Class
subclass of: CHEBI_37163
imported from: chebi.owl
formula: C12H22O11(C6H10O5)n
has_alternative_id: CHEBI:10394
has_alternative_id: CHEBI:22793
database_cross_reference: CAS:9041-22-9
database_cross_reference: KEGG:C00551
has_exact_synonym: beta-D-Glucan
has_obo_namespace: chebi_ontology
has_related_synonym: beta-D-glucans
has_related_synonym: beta-Glucan
id: CHEBI:28793
in_subset: 3 STAR

D-alpha-aminobutyric acid
type: Class
subclass of: D-alpha-amino acid
subclass of: CHEBI_35621
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_35619
definition: An optically active form of alpha-aminobutyric acid having D-configuration.
imported from: chebi.owl
formula: C4H9NO2
inchi: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
inchikey: QWCKQJZIFLGMSD-GSVOUGTGSA-N
mass: 103.11980
monoisotopicmass: 103.063
smiles: CC[C@@H](N)C(O)=O
has_alternative_id: CHEBI:20888
has_alternative_id: CHEBI:40433
has_alternative_id: CHEBI:40463
has_alternative_id: CHEBI:40527
has_alternative_id: CHEBI:4079
database_cross_reference: Beilstein:1720934
database_cross_reference: CAS:2623-91-8
database_cross_reference: DrugBank:DB04454
database_cross_reference: Gmelin:984641
database_cross_reference: HMDB:HMDB0000650
database_cross_reference: KEGG:C02261
database_cross_reference: LIPID_MAPS_instance:LMFA01100043
database_cross_reference: MetaCyc:CPD0-1952
database_cross_reference: PDBeChem:DBB
database_cross_reference: PMID:23407
database_cross_reference: PMID:6110424
database_cross_reference: PMID:6148943
database_cross_reference: Reaxys:1720934
has_exact_synonym: (2R)-2-aminobutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-aminobutyric acid
has_related_synonym: (R)-2-Aminobutanoic acid
has_related_synonym: (R)-2-aminobutyric acid
has_related_synonym: D-(-)-2-aminobutyric acid
has_related_synonym: D-2-Aminobutanoic acid
has_related_synonym: D-2-Aminobuttersaeure
has_related_synonym: D-2-Aminobutyrate
has_related_synonym: D-2-Aminobutyric acid
has_related_synonym: alpha-aminobutyric acid
id: CHEBI:28797
in_subset: 3 STAR

N-acetylgalactosamine
type: Class
subclass of: N-acylgalactosamine
imported from: chebi.owl
formula: C8H15NO6
has_alternative_id: CHEBI:21600
has_alternative_id: CHEBI:7201
database_cross_reference: CAS:1811-31-0
database_cross_reference: KEGG:C01074
has_exact_synonym: 2-acetamido-2-deoxygalactose
has_exact_synonym: N-Acetylgalactosamine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Acetamido-2-deoxygalactose
has_related_synonym: GalNAc
has_related_synonym: N-Acetylchondrosamine
id: CHEBI:28800
in_subset: 3 STAR

pyridoxine 5'-phosphate
type: Class
subclass of: CHEBI_36970
subclass of: Restriction
  on property: has functional parent
  some values from: pyridoxine
imported from: chebi.owl
formula: C8H12NO6P
inchi: InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
inchikey: WHOMFKWHIQZTHY-UHFFFAOYSA-N
mass: 249.15778
monoisotopicmass: 249.040
smiles: Cc1ncc(COP(O)(O)=O)c(CO)c1O
has_alternative_id: CHEBI:26430
has_alternative_id: CHEBI:45202
has_alternative_id: CHEBI:8672
database_cross_reference: Beilstein:233737
database_cross_reference: CAS:447-05-2
database_cross_reference: DrugBank:DB02209
database_cross_reference: KEGG:C00627
database_cross_reference: KNApSAcK:C00007505
database_cross_reference: PDBeChem:PXP
has_exact_synonym: Pyridoxine 5'-phosphate
has_exact_synonym: [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: PYRIDOXINE-5'-PHOSPHATE
has_related_synonym: Pyridoxine 5-phosphate
has_related_synonym: Pyridoxine phosphate
has_related_synonym: Pyridoxol 5'-phosphate
has_related_synonym: pyridoxine 5'-(dihydrogen phosphate)
has_related_synonym: pyridoxol 5-phosphate
has_related_synonym: pyridoxyl-5-phosphate
id: CHEBI:28803
in_subset: 3 STAR

mannan
type: Class
subclass of: CHEBI_37164
imported from: chebi.owl
has_alternative_id: CHEBI:25159
has_alternative_id: CHEBI:6684
database_cross_reference: CAS:52002-03-6
database_cross_reference: KEGG:C00464
database_cross_reference: KEGG:G10542
database_cross_reference: Wikipedia:Mannan
has_exact_synonym: Mannan
has_exact_synonym: mannan
has_obo_namespace: chebi_ontology
has_related_synonym: Mannoglycan
has_related_synonym: mannans
id: CHEBI:28808
in_subset: 3 STAR

dodecane
type: Class
subclass of: alkane
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A straight-chain alkane with 12 carbon atoms. It has been form the essential oils of various plants including Zingiber officinale (ginger).
imported from: chebi.owl
formula: C12H26
inchi: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
inchikey: SNRUBQQJIBEYMU-UHFFFAOYSA-N
mass: 170.33484
monoisotopicmass: 170.203
smiles: CCCCCCCCCCCC
has_alternative_id: CHEBI:25464
has_alternative_id: CHEBI:41713
has_alternative_id: CHEBI:4675
database_cross_reference: Beilstein:1697175
database_cross_reference: CAS:112-40-3
database_cross_reference: DrugBank:DB02771
database_cross_reference: Gmelin:201408
database_cross_reference: HMDB:HMDB0031444
database_cross_reference: KEGG:C08374
database_cross_reference: KNApSAcK:C00001248
database_cross_reference: LIPID_MAPS_instance:LMFA11000004
database_cross_reference: MetaCyc:CPD-9290
database_cross_reference: PDBeChem:D12
database_cross_reference: PMID:24493301
database_cross_reference: Reaxys:1697175
database_cross_reference: Wikipedia:Dodecane
has_exact_synonym: DODECANE
has_exact_synonym: Dodecane
has_exact_synonym: dodecane
has_obo_namespace: chebi_ontology
has_related_synonym: Bihexyl
has_related_synonym: CH3-[CH2]10-CH3
has_related_synonym: Dihexyl
has_related_synonym: Dodekan
has_related_synonym: n-Dodecane
id: CHEBI:28817
in_subset: 3 STAR

arachidic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications.
imported from: chebi.owl
formula: C20H40O2
inchi: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
inchikey: VKOBVWXKNCXXDE-UHFFFAOYSA-N
mass: 312.53040
monoisotopicmass: 312.303
smiles: CCCCCCCCCCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:24763
has_alternative_id: CHEBI:2798
database_cross_reference: Beilstein:1788211
database_cross_reference: CAS:506-30-9
database_cross_reference: Gmelin:854866
database_cross_reference: HMDB:HMDB0002212
database_cross_reference: KEGG:C06425
database_cross_reference: KNApSAcK:C00001209
database_cross_reference: LIPID_MAPS_instance:LMFA01010020
database_cross_reference: MetaCyc:ARACHIDIC_ACID
database_cross_reference: PDBeChem:DCR
database_cross_reference: PMID:17279692
database_cross_reference: PMID:18036601
database_cross_reference: PMID:19908738
database_cross_reference: Patent:CN102352348
database_cross_reference: Patent:WO2013000382
database_cross_reference: Reaxys:1788211
database_cross_reference: Wikipedia:Arachidic_acid
has_exact_synonym: Arachidic acid
has_exact_synonym: icosanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Arachinsaeure
has_related_synonym: C20:0
has_related_synonym: CH3-[CH2]18-COOH
has_related_synonym: Eicosanoic acid
has_related_synonym: Icosanoic acid
has_related_synonym: arachidinic acid
has_related_synonym: eicosoic acid
has_related_synonym: n-eicosanoic acid
id: CHEBI:28822
in_subset: 3 STAR

beta-alanine betaine
type: Class
subclass of: beta-alanine derivative
subclass of: amino-acid betaine
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family.
imported from: chebi.owl
formula: C6H13NO2
inchi: InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
inchikey: ACZVSMNFVFBOTM-UHFFFAOYSA-N
mass: 131.17296
monoisotopicmass: 131.095
smiles: C[N+](C)(C)CCC([O-])=O
has_alternative_id: CHEBI:10344
has_alternative_id: CHEBI:22822
database_cross_reference: Beilstein:3588285
database_cross_reference: CAS:6458-06-6
database_cross_reference: KEGG:C08263
database_cross_reference: KNApSAcK:C00001334
database_cross_reference: PMID:11457974
database_cross_reference: PMID:12857843
database_cross_reference: PMID:16668509
database_cross_reference: PMID:332162
database_cross_reference: PMID:6818230
database_cross_reference: Reaxys:3588285
has_exact_synonym: 3-(trimethylammonio)propanoate
has_exact_synonym: beta-Alanine betaine
has_obo_namespace: chebi_ontology
has_related_synonym: beta-Alaninebetaine
has_related_synonym: beta-homobetaine
id: CHEBI:28825
in_subset: 3 STAR

propan-1-ol
type: Class
subclass of: primary alcohol
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group.
imported from: chebi.owl
formula: C3H8O
inchi: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
inchikey: BDERNNFJNOPAEC-UHFFFAOYSA-N
mass: 60.09500
monoisotopicmass: 60.058
smiles: CCCO
has_alternative_id: CHEBI:26278
has_alternative_id: CHEBI:44960
has_alternative_id: CHEBI:8472
database_cross_reference: Beilstein:1098242
database_cross_reference: CAS:71-23-8
database_cross_reference: DrugBank:DB03175
database_cross_reference: Drug_Central:4332
database_cross_reference: Gmelin:25616
database_cross_reference: HMDB:HMDB0000820
database_cross_reference: KEGG:C05979
database_cross_reference: PDBeChem:POL
database_cross_reference: PMID:21741120
database_cross_reference: PMID:22565543
database_cross_reference: Reaxys:1098242
database_cross_reference: Wikipedia:Propan-1-ol
has_exact_synonym: Propan-1-ol
has_exact_synonym: propan-1-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Hydroxypropane
has_related_synonym: 1-Propanol
has_related_synonym: 1-propanol
has_related_synonym: Ethylcarbinol
has_related_synonym: N-PROPANOL
has_related_synonym: Optal
has_related_synonym: Osmosol extra
has_related_synonym: Propane-1-ol
has_related_synonym: Propanol
has_related_synonym: Propyl alcohol
has_related_synonym: UN 1274
has_related_synonym: ethyl carbinol
has_related_synonym: n-Propanol
has_related_synonym: n-Propyl alcohol
has_related_synonym: n-Propylalkohol
has_related_synonym: n-propan-1-ol
has_related_synonym: propanol-1
id: CHEBI:28831
in_subset: 3 STAR

octanoic acid
type: Class
subclass of: CHEBI_39418
subclass of: CHEBI_59554
subclass of: Restriction
  on property: is conjugate acid of
  some values from: octanoate
definition: A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid.
imported from: chebi.owl
formula: C8H16O2
inchi: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
inchikey: WWZKQHOCKIZLMA-UHFFFAOYSA-N
mass: 144.21140
monoisotopicmass: 144.115
smiles: CCCCCCCC(O)=O
has_alternative_id: CHEBI:25648
has_alternative_id: CHEBI:3373
has_alternative_id: CHEBI:44501
database_cross_reference: Beilstein:1747180
database_cross_reference: CAS:124-07-2
database_cross_reference: DrugBank:DB04519
database_cross_reference: Drug_Central:3998
database_cross_reference: Gmelin:142966
database_cross_reference: HMDB:HMDB0000482
database_cross_reference: KEGG:C06423
database_cross_reference: KEGG:D05220
database_cross_reference: KNApSAcK:C00001231
database_cross_reference: LIPID_MAPS_instance:LMFA01010008
database_cross_reference: MetaCyc:CPD-195
database_cross_reference: PDBeChem:OCA
database_cross_reference: PMID:16162522
database_cross_reference: PMID:16872526
database_cross_reference: PMID:19096058
database_cross_reference: Reaxys:1747180
database_cross_reference: Wikipedia:Caprylic_acid
has_exact_synonym: Octanoic acid
has_exact_synonym: octanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-heptanecarboxylic acid
has_related_synonym: 8:0
has_related_synonym: Acide octanoique
has_related_synonym: Acido octanoico
has_related_synonym: Acidum octanocium
has_related_synonym: C8:0
has_related_synonym: CH3-[CH2]6-COOH
has_related_synonym: Caprylic acid
has_related_synonym: Kaprylsaeure
has_related_synonym: OCTANOIC ACID (CAPRYLIC ACID)
has_related_synonym: Octansaeure
has_related_synonym: Octylic acid
has_related_synonym: acide octanoique
has_related_synonym: acido octanoico
has_related_synonym: acidum octanoicum
has_related_synonym: n-caprylic acid
has_related_synonym: n-octanoic acid
has_related_synonym: n-octoic acid
has_related_synonym: n-octylic acid
has_related_synonym: octanoic acid
has_related_synonym: octoic acid
id: CHEBI:28837
in_subset: 3 STAR

lutein
type: Class
subclass of: carotenol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_35147
imported from: chebi.owl
formula: C40H56O2
inchikey: KBPHJBAIARWVSC-RGZFRNHPSA-N
mass: 568.87144
monoisotopicmass: 568.428
has_alternative_id: CHEBI:27324
has_alternative_id: CHEBI:43817
has_alternative_id: CHEBI:6576
database_cross_reference: Beilstein:2068550
database_cross_reference: CAS:127-40-2
database_cross_reference: DrugBank:DB00137
database_cross_reference: Drug_Central:4145
database_cross_reference: HMDB:HMDB0003233
database_cross_reference: KEGG:C08601
database_cross_reference: KNApSAcK:C00003776
database_cross_reference: LIPID_MAPS_instance:LMPR01070274
database_cross_reference: MetaCyc:CPD1F-119
database_cross_reference: PDBeChem:LUT
database_cross_reference: PMID:10714278
database_cross_reference: PMID:14670087
database_cross_reference: PMID:23543147
database_cross_reference: PMID:24451312
database_cross_reference: Reaxys:2068550
database_cross_reference: Wikipedia:Lutein
has_exact_synonym: (3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol
has_exact_synonym: Lutein
has_exact_synonym: lutein
has_obo_namespace: chebi_ontology
has_related_synonym: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
has_related_synonym: Bo-Xan
has_related_synonym: E 161b
has_related_synonym: Xanthophyll
id: CHEBI:28838
in_subset: 3 STAR

3-disulfanyl-L-alanine
type: Class
subclass of: CHEBI_47910
definition: An S-substituted L-cysteine where the S-substituent is specified as sulfanyl.
imported from: chebi.owl
formula: C3H7NO2S2
inchi: InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
inchikey: XBKONSCREBSMCS-REOHCLBHSA-N
mass: 153.22522
monoisotopicmass: 152.992
smiles: N[C@@H](CSS)C(O)=O
has_alternative_id: CHEBI:21269
has_alternative_id: CHEBI:41628
has_alternative_id: CHEBI:41711
has_alternative_id: CHEBI:41718
has_alternative_id: CHEBI:41743
has_alternative_id: CHEBI:9551
database_cross_reference: CAS:5652-32-4
database_cross_reference: DrugBank:DB02761
database_cross_reference: KEGG:C01962
database_cross_reference: PDBeChem:CSS
database_cross_reference: PMID:10753862
database_cross_reference: PMID:10760256
database_cross_reference: PMID:12382038
database_cross_reference: PMID:12386155
database_cross_reference: PMID:12686149
database_cross_reference: PMID:14644425
database_cross_reference: PMID:16855700
database_cross_reference: PMID:9099686
database_cross_reference: PMID:9867829
database_cross_reference: RESID:AA0269
database_cross_reference: Reaxys:6381723
has_exact_synonym: 3-disulfanyl-L-alanine
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-2-amino-3-disulfanylpropanoic acid
has_related_synonym: 2-amino-3-disulfanylpropanoic acid
has_related_synonym: 2-amino-3-hydrodisulfidopropanoic acid
has_related_synonym: 2-amino-3-hydropersulfidopropanoic acid
has_related_synonym: 2-amino-3-persulfhydrylpropanoic acid
has_related_synonym: 3-(thiosulfeno)-alanine
has_related_synonym: S-sulfanylcysteine
has_related_synonym: Thiocysteine
has_related_synonym: cysteine persulfide
has_related_synonym: cysteine perthiol
has_related_synonym: thiocysteine
id: CHEBI:28839
in_subset: 3 STAR

octadecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: saturated fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_32926
subclass of: Restriction
  on property: is conjugate acid of
  some values from: octadecanoate
definition: A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics.
imported from: chebi.owl
formula: C18H36O2
inchi: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
inchikey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
mass: 284.478
monoisotopicmass: 284.272
smiles: C(CCCCCCCCCC)CCCCCCC(=O)O
has_alternative_id: CHEBI:25631
has_alternative_id: CHEBI:45710
database_cross_reference: Beilstein:608585
database_cross_reference: CAS:57-11-4
database_cross_reference: DrugBank:DB03193
database_cross_reference: Drug_Central:4611
database_cross_reference: Gmelin:11738
database_cross_reference: HMDB:HMDB0000827
database_cross_reference: KEGG:C01530
database_cross_reference: KEGG:D00119
database_cross_reference: KNApSAcK:C00001238
database_cross_reference: LIPID_MAPS_instance:LMFA01010018
database_cross_reference: MetaCyc:STEARIC_ACID
database_cross_reference: PDBeChem:STE
database_cross_reference: PMID:11425337
database_cross_reference: PMID:16448636
database_cross_reference: PMID:17439666
database_cross_reference: PMID:18982377
database_cross_reference: PMID:19468063
database_cross_reference: PMID:19838949
database_cross_reference: PMID:22735334
database_cross_reference: PMID:26884207
database_cross_reference: PMID:7763343
database_cross_reference: Reaxys:608585
database_cross_reference: Wikipedia:Stearic_acid
has_exact_synonym: Octadecanoic acid
has_exact_synonym: octadecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 18:0
has_related_synonym: C18:0
has_related_synonym: CH3-[CH2]16-COOH
has_related_synonym: Octadecansaeure
has_related_synonym: Oktadekansaeure
has_related_synonym: STEARIC ACID
has_related_synonym: Stearinsaeure
has_related_synonym: acide octadecanoique
has_related_synonym: acide stearique
has_related_synonym: n-octadecanoic acid
has_related_synonym: octadecoic acid
has_related_synonym: stearic acid
id: CHEBI:28842
in_subset: 3 STAR

D-fucose
type: Class
subclass of: CHEBI_33984
imported from: chebi.owl
formula: C6H12O5
mass: 164.15648
has_alternative_id: CHEBI:20941
has_exact_synonym: 6-deoxy-D-galactose
has_exact_synonym: D-fucose
has_obo_namespace: chebi_ontology
has_related_synonym: D-Fuc
id: CHEBI:28847
in_subset: 3 STAR

phenanthrene
type: Class
subclass of: phenanthrenes
subclass of: CHEBI_35296
subclass of: CHEBI_37089
definition: A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'
imported from: chebi.owl
formula: C14H10
inchi: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
inchikey: YNPNZTXNASCQKK-UHFFFAOYSA-N
mass: 178.22920
monoisotopicmass: 178.078
smiles: c1ccc2c(c1)ccc1ccccc21
has_alternative_id: CHEBI:25951
has_alternative_id: CHEBI:44893
has_alternative_id: CHEBI:8051
database_cross_reference: Beilstein:1905428
database_cross_reference: CAS:85-01-8
database_cross_reference: DrugBank:DB08381
database_cross_reference: Gmelin:28699
database_cross_reference: KEGG:C11422
database_cross_reference: MetaCyc:CPD-13485
database_cross_reference: PDBeChem:PEY
database_cross_reference: PMID:11472527
database_cross_reference: PMID:24216621
database_cross_reference: PMID:24722053
database_cross_reference: Reaxys:1905428
database_cross_reference: UM-BBD_compID:c0431
database_cross_reference: Wikipedia:Phenanthrene
has_exact_synonym: PHENANTHRENE
has_exact_synonym: Phenanthrene
has_exact_synonym: phenanthrene
has_obo_namespace: chebi_ontology
has_related_synonym: Phenanthracene
has_related_synonym: Phenanthren
id: CHEBI:28851
in_subset: 3 STAR

tobramycin
type: Class
subclass of: amino cyclitol glycoside
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has functional parent
  some values from: kanamycin B
definition: A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring.
imported from: chebi.owl
formula: C18H37N5O9
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
inchikey: NLVFBUXFDBBNBW-PBSUHMDJSA-N
mass: 467.51450
monoisotopicmass: 467.259
has_alternative_id: CHEBI:19849
has_alternative_id: CHEBI:45933
has_alternative_id: CHEBI:9610
database_cross_reference: CAS:32986-56-4
database_cross_reference: DrugBank:DB00684
database_cross_reference: Drug_Central:2684
database_cross_reference: KEGG:C00397
database_cross_reference: KEGG:D00063
database_cross_reference: LINCS:LSM-6534
database_cross_reference: PDBeChem:TOY
database_cross_reference: PMID:11000679
database_cross_reference: PMID:11072877
database_cross_reference: PMID:11459219
database_cross_reference: PMID:11478352
database_cross_reference: PMID:14961139
database_cross_reference: PMID:15813341
database_cross_reference: PMID:16205136
database_cross_reference: PMID:16239129
database_cross_reference: PMID:16478137
database_cross_reference: PMID:16650821
database_cross_reference: PMID:17150225
database_cross_reference: PMID:18331849
database_cross_reference: PMID:19072156
database_cross_reference: PMID:19220547
database_cross_reference: PMID:19340717
database_cross_reference: PMID:19465435
database_cross_reference: PMID:20000576
database_cross_reference: PMID:20884302
database_cross_reference: PMID:20938669
database_cross_reference: PMID:21275493
database_cross_reference: PMID:21343445
database_cross_reference: PMID:21357290
database_cross_reference: PMID:21396748
database_cross_reference: PMID:21414310
database_cross_reference: PMID:21429824
database_cross_reference: PMID:21438171
database_cross_reference: PMID:21530479
database_cross_reference: PMID:21592592
database_cross_reference: PMID:21726492
database_cross_reference: PMID:21756818
database_cross_reference: PMID:21796931
database_cross_reference: PMID:21815282
database_cross_reference: Reaxys:1357507
database_cross_reference: Wikipedia:Tobramycin
has_exact_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
has_exact_synonym: Tobramycin
has_obo_namespace: chebi_ontology
has_related_synonym: 3'-Deoxykanamycin B
has_related_synonym: Nebramycin 6
has_related_synonym: Nebramycin factir 6
has_related_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
has_related_synonym: Tobracin (TN)
has_related_synonym: Tobrex (TN)
id: CHEBI:28864
in_subset: 3 STAR

tetracosanoic acid
type: Class
subclass of: very long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: lignocerate
definition: A C24 straight-chain saturated fatty acid.
imported from: chebi.owl
formula: C24H48O2
inchikey: QZZGJDVWLFXDLK-UHFFFAOYSA-N
mass: 368.63670
monoisotopicmass: 368.365
smiles: CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:25467
has_alternative_id: CHEBI:26892
has_alternative_id: CHEBI:6458
database_cross_reference: Beilstein:1728237
database_cross_reference: CAS:557-59-5
database_cross_reference: Gmelin:107095
database_cross_reference: HMDB:HMDB0002003
database_cross_reference: KEGG:C08320
database_cross_reference: KNApSAcK:C00001223
database_cross_reference: LIPID_MAPS_instance:LMFA01010024
database_cross_reference: MetaCyc:TETRACOSANOATE
database_cross_reference: PMID:21781003
database_cross_reference: PMID:23019902
database_cross_reference: PMID:23157011
database_cross_reference: PMID:23394615
database_cross_reference: PMID:23871298
database_cross_reference: PMID:24491713
database_cross_reference: PMID:3174658
database_cross_reference: Reaxys:1728237
database_cross_reference: Wikipedia:Lignoceric_acid
has_exact_synonym: Tetracosanoic acid
has_exact_synonym: tetracosanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]22-COOH
has_related_synonym: Lignoceric acid
has_related_synonym: Lignozerinsaeure
has_related_synonym: Tetracosansaeure
has_related_synonym: n-tetracosanoic acid
has_related_synonym: tetracosanic acid
has_related_synonym: tetracosoic acid
has_related_synonym: tetraeicosanoic acid
has_related_synonym: tetraicosanoic acid
id: CHEBI:28866
in_subset: 3 STAR

fatty acid anion
type: Class
subclass of: lipid
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35366
definition: The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid.
imported from: chebi.owl
formula: CO2R
mass: 44.00950
monoisotopicmass: 43.990
smiles: [O-]C([*])=O
has_alternative_id: CHEBI:13634
has_alternative_id: CHEBI:24022
has_alternative_id: CHEBI:4985
database_cross_reference: KEGG:C02403
database_cross_reference: PMID:18628202
has_exact_synonym: Fatty acid anion
has_obo_namespace: chebi_ontology
has_related_synonym: Alkanate
has_related_synonym: Fettsaeureanion
has_related_synonym: Fettsaeureanionen
has_related_synonym: a fatty acid
has_related_synonym: acido graso anionico
has_related_synonym: acidos grasos anionicos
has_related_synonym: anion de l'acide gras
has_related_synonym: fatty acid anions
id: CHEBI:28868
in_subset: 3 STAR

menadione
type: Class
subclass of: 1,4-naphthoquinones
definition: A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia.
imported from: chebi.owl
formula: C11H8O2
inchi: InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
inchikey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
mass: 172.18002
monoisotopicmass: 172.052
smiles: CC1=CC(=O)c2ccccc2C1=O
has_alternative_id: CHEBI:27304
has_alternative_id: CHEBI:46306
has_alternative_id: CHEBI:6747
database_cross_reference: CAS:58-27-5
database_cross_reference: DrugBank:DB00170
database_cross_reference: Drug_Central:1683
database_cross_reference: HMDB:HMDB0001892
database_cross_reference: KEGG:C05377
database_cross_reference: KEGG:D02335
database_cross_reference: LINCS:LSM-3755
database_cross_reference: PDBeChem:VK3
database_cross_reference: PMID:13779073
database_cross_reference: PMID:15052609
database_cross_reference: PMID:16469140
database_cross_reference: PMID:1650428
database_cross_reference: PMID:28166217
database_cross_reference: PMID:9380028
database_cross_reference: Reaxys:1908453
database_cross_reference: Wikipedia:Menadione
has_exact_synonym: 2-methylnaphthalene-1,4-dione
has_exact_synonym: MENADIONE
has_exact_synonym: Menadione
has_exact_synonym: menadione
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Methyl-1,4-naphthochinon
has_related_synonym: 2-Methyl-1,4-naphthoquinone
has_related_synonym: 2-methyl-1,4-naphthalenedione
has_related_synonym: Vitamin K3
id: CHEBI:28869
in_subset: 3 STAR

cis-2-coumaric acid
type: Class
subclass of: 2-coumaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_47921
definition: The cis-isomer of 2-coumaric acid.
imported from: chebi.owl
formula: C9H8O3
inchi: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-
inchikey: PMOWTIHVNWZYFI-WAYWQWQTSA-N
mass: 164.15802
monoisotopicmass: 164.047
smiles: OC(=O)\C=C/c1ccccc1O
has_alternative_id: CHEBI:10469
has_alternative_id: CHEBI:23284
database_cross_reference: Beilstein:2207353
database_cross_reference: KEGG:C05838
database_cross_reference: Reaxys:2207353
has_exact_synonym: (2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2Z)-3-(2-hydroxyphenyl)acrylic acid
has_related_synonym: 2-Coumarinate
has_related_synonym: cis-2-Hydroxy cinnamate
has_related_synonym: cis-2-hydroxycinnamic acid
id: CHEBI:28873
in_subset: 3 STAR

tetradecanoic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: is conjugate acid of
  some values from: tetradecanoate
definition: A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.
imported from: chebi.owl
formula: C14H28O2
inchi: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
inchikey: TUNFSRHWOTWDNC-UHFFFAOYSA-N
mass: 228.37090
monoisotopicmass: 228.209
smiles: CCCCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:26897
has_alternative_id: CHEBI:278516
has_alternative_id: CHEBI:44232
has_alternative_id: CHEBI:7056
has_alternative_id: CHEBI:73168
database_cross_reference: Beilstein:508624
database_cross_reference: CAS:544-63-8
database_cross_reference: DrugBank:DB08231
database_cross_reference: Gmelin:242115
database_cross_reference: HMDB:HMDB0000806
database_cross_reference: KEGG:C06424
database_cross_reference: KNApSAcK:C00001228
database_cross_reference: LIPID_MAPS_instance:LMFA01010014
database_cross_reference: MetaCyc:CPD-7836
database_cross_reference: PDBeChem:MYR
database_cross_reference: PMID:13129458
database_cross_reference: PMID:15149689
database_cross_reference: PMID:16509590
database_cross_reference: PMID:16554156
database_cross_reference: PMID:19154695
database_cross_reference: PMID:19761868
database_cross_reference: PMID:19786012
database_cross_reference: PMID:19902021
database_cross_reference: PMID:19955401
database_cross_reference: PMID:20634506
database_cross_reference: PMID:20920594
database_cross_reference: PMID:21955528
database_cross_reference: PMID:22030224
database_cross_reference: PMID:27206979
database_cross_reference: PMID:28600633
database_cross_reference: PMID:6802973
database_cross_reference: Reaxys:508624
database_cross_reference: Wikipedia:Myristic_acid
has_exact_synonym: Tetradecanoic acid
has_exact_synonym: myristic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-tetradecanecarboxylic acid
has_related_synonym: 14
has_related_synonym: 14:0
has_related_synonym: 14:00
has_related_synonym: C14
has_related_synonym: CH3-[CH2]12-COOH
has_related_synonym: MYRISTIC ACID
has_related_synonym: Myristic acid
has_related_synonym: Myristinsaeure
has_related_synonym: acide tetradecanoique
has_related_synonym: n-Tetradecan-1-oic acid
has_related_synonym: n-Tetradecoic acid
has_related_synonym: n-tetradecanoic acid
has_related_synonym: tetradecoic acid
id: CHEBI:28875
in_subset: 3 STAR

butan-1-ol
type: Class
subclass of: primary alcohol
subclass of: CHEBI_50584
definition: A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.
imported from: chebi.owl
formula: C4H10O
inchi: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
inchikey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
mass: 74.12160
monoisotopicmass: 74.073
smiles: CCCCO
has_alternative_id: CHEBI:22936
has_alternative_id: CHEBI:39632
has_alternative_id: CHEBI:612
database_cross_reference: Beilstein:969148
database_cross_reference: CAS:71-36-3
database_cross_reference: DrugBank:DB02145
database_cross_reference: Gmelin:25753
database_cross_reference: HMDB:HMDB0004327
database_cross_reference: KEGG:C06142
database_cross_reference: KEGG:D03200
database_cross_reference: MetaCyc:BUTANOL
database_cross_reference: PDBeChem:1BO
database_cross_reference: PMID:23980702
database_cross_reference: PMID:7096503
database_cross_reference: Reaxys:969148
database_cross_reference: Wikipedia:N-Butanol
has_exact_synonym: butan-1-ol
has_obo_namespace: chebi_ontology
has_related_synonym: 1-BUTANOL
has_related_synonym: 1-Butanol
has_related_synonym: 1-butyl alcohol
has_related_synonym: 1-hydroxybutane
has_related_synonym: BuOH
has_related_synonym: n-Butanol
has_related_synonym: n-Butylalkohol
has_related_synonym: n-butan-1-ol
has_related_synonym: n-butyl alcohol
has_related_synonym: propyl carbinol
id: CHEBI:28885
in_subset: 3 STAR

1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_36702
subclass of: Restriction
  on property: has functional parent
  some values from: arachidonic acid
definition: A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine where the 2-O-acyl component is specifed as arachidonoyl.
imported from: chebi.owl
formula: C28H49NO7PR
mass: 542.666
monoisotopicmass: 542.325
smiles: O=C(O[C@H](CO*)COP(=O)(OCC[N+](C)(C)C)[O-])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
has_alternative_id: CHEBI:19011
has_alternative_id: CHEBI:600
has_alternative_id: CHEBI:75223
database_cross_reference: KEGG:C05208
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-alkyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-alkyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-alkyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylcholine
has_related_synonym: 1-alkyl-2-arachidonoyl-sn-phosphatidylcholine
has_related_synonym: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines
id: CHEBI:28894
in_subset: 3 STAR

3'-UMP
type: Class
subclass of: uridine phosphate
subclass of: CHEBI_37018
definition: A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase.
imported from: chebi.owl
formula: C9H13N2O9P
inchi: InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
inchikey: FOGRQMPFHUHIGU-XVFCMESISA-N
mass: 324.18130
mass: 324.18136
monoisotopicmass: 324.036
has_alternative_id: CHEBI:1361
has_alternative_id: CHEBI:27229
has_alternative_id: CHEBI:46259
has_alternative_id: CHEBI:556513
database_cross_reference: CAS:84-53-7
database_cross_reference: DrugBank:DB02714
database_cross_reference: KEGG:C01368
has_exact_synonym: 3'-UMP
has_exact_synonym: 3'-uridylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Uridine 3'-monophosphate
has_related_synonym: Uridine 3'-phosphate
id: CHEBI:28895
in_subset: 3 STAR

pentadecane
type: Class
subclass of: CHEBI_83563
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae.
imported from: chebi.owl
formula: C15H32
inchi: InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
inchikey: YCOZIPAWZNQLMR-UHFFFAOYSA-N
mass: 212.41458
monoisotopicmass: 212.250
smiles: CCCCCCCCCCCCCCC
has_alternative_id: CHEBI:25466
has_alternative_id: CHEBI:44175
has_alternative_id: CHEBI:7973
database_cross_reference: Beilstein:1698194
database_cross_reference: CAS:629-62-9
database_cross_reference: DrugBank:DB03715
database_cross_reference: HMDB:HMDB0059886
database_cross_reference: KEGG:C08388
database_cross_reference: KNApSAcK:C00001265
database_cross_reference: LIPID_MAPS_instance:LMFA11000006
database_cross_reference: MetaCyc:CPD-7946
database_cross_reference: PDBeChem:MYS
database_cross_reference: PMID:14598162
database_cross_reference: PMID:15330541
database_cross_reference: PMID:23847066
database_cross_reference: PMID:23973758
database_cross_reference: Reaxys:1698194
database_cross_reference: Wikipedia:Pentadecane
has_exact_synonym: PENTADECANE
has_exact_synonym: Pentadecane
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]13-CH3
has_related_synonym: Pentadekan
has_related_synonym: n-Pentadecane
id: CHEBI:28897
in_subset: 3 STAR

bambermycin
type: Class
subclass of: glycophospholipid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A glycophospholipid antibiotic compound with the lipid portion conjugated to a pentasaccharide fraction via a phosphate linkage.
imported from: chebi.owl
formula: C69H107N4O35P
inchikey: PERZMHJGZKHNGU-JGYWJTCASA-N
mass: 1583.56740
monoisotopicmass: 1582.645
has_alternative_id: CHEBI:25360
has_alternative_id: CHEBI:5075
database_cross_reference: Beilstein:3548899
database_cross_reference: Beilstein:5237474
database_cross_reference: CAS:11015-37-5
database_cross_reference: KEGG:C06765
database_cross_reference: KEGG:D03050
database_cross_reference: Patent:US3674866
has_exact_synonym: (2S,3S,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4-(carbamoyloxy)-6-({[(2R)-2-carboxy-2-{[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraen-1-yl]oxy}ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-3-methyltetrahydro-2H-pyran-2-carboxylic acid
has_exact_synonym: Bambermycin
has_obo_namespace: chebi_ontology
has_related_synonym: Bambermicina
has_related_synonym: Bambermycine
has_related_synonym: Bambermycins
has_related_synonym: Bambermycins [USAN]
has_related_synonym: Bambermycinum
has_related_synonym: Flavomycin
has_related_synonym: Flavophospholipol
has_related_synonym: Moenomycin
has_related_synonym: Moenomycin A
has_related_synonym: Moenomycin a
id: CHEBI:28908
in_subset: 3 STAR

cob(III)alamin
type: Class
subclass of: cobalamin
definition: A cobalamin in which the central cobalt atom has an oxidation state of +3.
imported from: chebi.owl
formula: C62H88CoN13O14P
inchikey: NSLAUEAQDBERRV-DSRCUDDDSA-L
mass: 1329.34780
monoisotopicmass: 1328.564
has_alternative_id: CHEBI:10006
has_alternative_id: CHEBI:23332
database_cross_reference: CAS:13408-78-1
database_cross_reference: COMe:MOL000035
database_cross_reference: Gmelin:2291945
database_cross_reference: KEGG:C05776
database_cross_reference: KEGG:D00191
has_exact_synonym: Cob(III)alamin
has_exact_synonym: cob(III)alamin
has_obo_namespace: chebi_ontology
has_related_synonym: Cbl
has_related_synonym: Cobalamin (III)
has_related_synonym: alpha-(5,6-dimethylbenzimidazolyl)cobamide
has_related_synonym: cobalamin(1+)
has_related_synonym: cobalamin(III)
id: CHEBI:28911
in_subset: 3 STAR

limit dextrin
type: Class
subclass of: dextrins
definition: Limit dextrin is the remaining polymer produced by enzymatic hydrolysis of amylopectine with an amylase.
imported from: chebi.owl
has_alternative_id: CHEBI:25039
has_alternative_id: CHEBI:6462
database_cross_reference: KEGG:C02049
has_exact_synonym: Limit dextrin
has_obo_namespace: chebi_ontology
has_related_synonym: limit dextrins
id: CHEBI:28912
in_subset: 3 STAR

fosfomycin
type: Class
subclass of: phosphonic acids
subclass of: CHEBI_32955
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
definition: A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus.
imported from: chebi.owl
formula: C3H7O4P
inchi: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
inchikey: YMDXZJFXQJVXBF-STHAYSLISA-N
mass: 138.05900
monoisotopicmass: 138.008
smiles: C[C@@H]1O[C@@H]1P(O)(O)=O
has_alternative_id: CHEBI:24100
has_alternative_id: CHEBI:42503
has_alternative_id: CHEBI:8159
database_cross_reference: CAS:23155-02-4
database_cross_reference: DrugBank:DB00828
database_cross_reference: Drug_Central:1243
database_cross_reference: KEGG:C06454
database_cross_reference: KEGG:D04253
database_cross_reference: KNApSAcK:C00000789
database_cross_reference: MetaCyc:CPD0-1113
database_cross_reference: PDBeChem:FCN
database_cross_reference: PMID:105327
database_cross_reference: PMID:17124631
database_cross_reference: PMID:19308743
database_cross_reference: PMID:2660079
database_cross_reference: PMID:288976
database_cross_reference: PMID:3464490
database_cross_reference: PMID:3900889
database_cross_reference: PMID:488578
database_cross_reference: PMID:614140
database_cross_reference: PMID:6348659
database_cross_reference: PMID:6796449
database_cross_reference: PMID:7030849
database_cross_reference: PMID:7224844
database_cross_reference: PMID:740308
database_cross_reference: PMID:9309262
database_cross_reference: Reaxys:1680831
has_exact_synonym: FOSFOMYCIN
has_exact_synonym: [(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid
has_related_synonym: (1R,2S)-epoxypropylphosphonic acid
has_related_synonym: (2R-cis)-(3-Methyloxiranyl)phosphonic acid
has_related_synonym: 1R-cis-(1,2-epoxypropyl)phosphonic acid
has_related_synonym: FCM
has_related_synonym: L-cis-1,2-epoxypropylphosphonic acid
has_related_synonym: Phosphomycin
has_related_synonym: Phosphonomycin
has_related_synonym: cis-(1R,2S)-epoxypropylphosphonic acid
has_related_synonym: fosfomicina
has_related_synonym: fosfomycin
has_related_synonym: fosfomycine
has_related_synonym: fosfomycinum
has_related_synonym: phosphonemycin
id: CHEBI:28915
in_subset: 3 STAR

ammonium
type: Class
subclass of: CHEBI_35106
subclass of: CHEBI_35274
subclass of: CHEBI_37577
subclass of: CHEBI_60242
subclass of: Restriction
  on property: is conjugate acid of
  some values from: ammonia
definition: An onium cation obtained by protonation of ammonia.
imported from: chebi.owl
formula: H4N
inchi: InChI=1S/H3N/h1H3/p+1
inchikey: QGZKDVFQNNGYKY-UHFFFAOYSA-O
mass: 18.03850
monoisotopicmass: 18.034
smiles: [H][N+]([H])([H])[H]
has_alternative_id: CHEBI:22534
has_alternative_id: CHEBI:49783
has_alternative_id: CHEBI:7435
database_cross_reference: CAS:14798-03-9
database_cross_reference: Gmelin:84
database_cross_reference: KEGG:C01342
database_cross_reference: MetaCyc:AMMONIUM
database_cross_reference: MolBase:929
database_cross_reference: PDBeChem:NH4
database_cross_reference: PMID:11319011
database_cross_reference: PMID:11341317
database_cross_reference: PMID:12096804
database_cross_reference: PMID:14512268
database_cross_reference: PMID:14879753
database_cross_reference: PMID:16345391
database_cross_reference: PMID:16903292
database_cross_reference: PMID:17392693
database_cross_reference: PMID:18515490
database_cross_reference: PMID:19199063
database_cross_reference: PMID:19596600
database_cross_reference: PMID:19682559
database_cross_reference: PMID:19716251
database_cross_reference: PMID:21993530
database_cross_reference: PMID:22265469
database_cross_reference: PMID:22524020
database_cross_reference: PMID:22562341
database_cross_reference: PMID:22631217
database_cross_reference: Reaxys:16093784
database_cross_reference: Wikipedia:Ammonium
has_exact_synonym: ammonium
has_exact_synonym: azanium
has_obo_namespace: chebi_ontology
has_related_synonym: AMMONIUM ION
has_related_synonym: Ammonium(1+)
has_related_synonym: NH4(+)
has_related_synonym: NH4+
has_related_synonym: [NH4](+)
id: CHEBI:28938
in_subset: 3 STAR

behenic acid
type: Class
subclass of: long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: behenate
definition: A straight-chain, C22, long-chain saturated fatty acid.
imported from: chebi.owl
formula: C22H44O2
inchikey: UKMSUNONTOPOIO-UHFFFAOYSA-N
mass: 340.58360
monoisotopicmass: 340.334
smiles: CCCCCCCCCCCCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:25463
has_alternative_id: CHEBI:3003
database_cross_reference: Beilstein:1792887
database_cross_reference: CAS:112-85-6
database_cross_reference: Drug_Central:3855
database_cross_reference: Gmelin:232293
database_cross_reference: KEGG:C08281
database_cross_reference: KNApSAcK:C00001211
database_cross_reference: LIPID_MAPS_instance:LMFA01010022
database_cross_reference: PMID:11124748
database_cross_reference: PMID:12357383
database_cross_reference: PMID:15716582
database_cross_reference: PMID:20565070
database_cross_reference: Reaxys:1792887
has_exact_synonym: Behenic acid
has_exact_synonym: docosanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-docosanoic acid
has_related_synonym: Behensaeure
has_related_synonym: CH3-[CH2]20-COOH
has_related_synonym: Docosanoate
has_related_synonym: Docosanoic acid
has_related_synonym: Docosansaeure
has_related_synonym: Dokosansaeure
has_related_synonym: Heneicosansaeure
has_related_synonym: docosanic acid
has_related_synonym: docosoic acid
has_related_synonym: n-docosanoic acid
id: CHEBI:28941
in_subset: 3 STAR

N-acetyl-7-O-acetylneuraminate
type: Class
subclass of: N-acetyl-O-acetylneuraminate
subclass of: Restriction
  on property: is conjugate base of
  some values from: N-acetyl-7-O-acetylneuraminic acid
imported from: chebi.owl
formula: C13H20NO10
inchi: InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1
inchikey: DUOKWMWKFGDUDQ-ZXQYLZRESA-M
mass: 350.29864
monoisotopicmass: 350.109
has_alternative_id: CHEBI:21497
has_alternative_id: CHEBI:7107
database_cross_reference: KEGG:C04016
has_exact_synonym: 5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate
has_exact_synonym: N-Acetyl-7-O-acetylneuraminate
has_exact_synonym: N-acetyl-7-O-acetylneuraminate
has_obo_namespace: chebi_ontology
has_related_synonym: N,7-O-Diacetylneuraminate
id: CHEBI:28944
in_subset: 3 STAR

theobromine
type: Class
subclass of: dimethylxanthine
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_78295
definition: A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.
imported from: chebi.owl
formula: C7H8N4O2
inchi: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
inchikey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
mass: 180.16418
monoisotopicmass: 180.065
smiles: Cn1cnc2n(C)c(=O)[nH]c(=O)c12
has_alternative_id: CHEBI:26939
has_alternative_id: CHEBI:39914
has_alternative_id: CHEBI:9521
database_cross_reference: Beilstein:16464
database_cross_reference: CAS:83-67-0
database_cross_reference: DrugBank:DB01412
database_cross_reference: Drug_Central:2618
database_cross_reference: Gmelin:143367
database_cross_reference: HMDB:HMDB0002825
database_cross_reference: KEGG:C07480
database_cross_reference: KNApSAcK:C00001509
database_cross_reference: LINCS:LSM-5483
database_cross_reference: MetaCyc:3-7-DIMETHYLXANTHINE
database_cross_reference: PDBeChem:37T
database_cross_reference: PMID:10456233
database_cross_reference: PMID:11600064
database_cross_reference: PMID:16979558
database_cross_reference: PMID:18632476
database_cross_reference: PMID:18964243
database_cross_reference: PMID:19018565
database_cross_reference: PMID:21839757
database_cross_reference: PMID:21871761
database_cross_reference: PMID:22751681
database_cross_reference: PMID:22770225
database_cross_reference: PMID:22824731
database_cross_reference: PMID:22866022
database_cross_reference: PMID:23094271
database_cross_reference: PMID:23236361
database_cross_reference: PMID:28166217
database_cross_reference: PMID:9468592
database_cross_reference: Reaxys:16464
database_cross_reference: Wikipedia:Theobromine
has_exact_synonym: 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
has_exact_synonym: THEOBROMINE
has_exact_synonym: Theobromine
has_exact_synonym: theobromine
has_obo_namespace: chebi_ontology
has_related_synonym: 3,7-Dimethylxanthine
has_related_synonym: 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
has_related_synonym: 3,7-dimethylpurine-2,6-dione
has_related_synonym: 3,7-dimethylxanthine
has_related_synonym: Theobromin
id: CHEBI:28946
in_subset: 3 STAR

amino sugar
type: Class
subclass of: CHEBI_63299
definition: Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups.
imported from: chebi.owl
has_alternative_id: CHEBI:22481
has_alternative_id: CHEBI:22530
has_alternative_id: CHEBI:2662
database_cross_reference: KEGG:C05383
database_cross_reference: PMID:18424273
database_cross_reference: PMID:9056391
has_obo_namespace: chebi_ontology
has_related_synonym: Aminosugars
has_related_synonym: amino sugars
has_related_synonym: aminosugar
id: CHEBI:28963
in_subset: 3 STAR

dicarboxylic acid dianion
type: Class
subclass of: carboxylic acid anion
subclass of: CHEBI_35693
definition: A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid.
imported from: chebi.owl
formula: C2O4R
monoisotopicmass: 87.980
smiles: [O-]C(=O)[*]C([O-])=O
has_alternative_id: CHEBI:13632
has_alternative_id: CHEBI:23688
has_alternative_id: CHEBI:23689
has_alternative_id: CHEBI:38711
has_exact_synonym: dicarboxylic acid dianion
has_obo_namespace: chebi_ontology
has_related_synonym: a dicarboxylate
has_related_synonym: dicarboxylate
has_related_synonym: dicarboxylates
has_related_synonym: dicarboxylic acid dianions
id: CHEBI:28965
in_subset: 3 STAR

chlorophyll
type: Class
subclass of: magnesium porphyrin
imported from: chebi.owl
has_alternative_id: CHEBI:13973
has_alternative_id: CHEBI:23161
has_alternative_id: CHEBI:3630
has_alternative_id: CHEBI:3635
database_cross_reference: CAS:1406-65-1
database_cross_reference: COMe:MOL000012
database_cross_reference: KEGG:C01793
has_exact_synonym: Chlorophyll
has_exact_synonym: chlorophyll
has_exact_synonym: chlorophylls
has_obo_namespace: chebi_ontology
has_related_synonym: a chlorophyll
id: CHEBI:28966
in_subset: 3 STAR

ampicillin
type: Class
subclass of: penicillin
subclass of: beta-lactam antibiotic
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_50658
definition: A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group.
imported from: chebi.owl
formula: C16H19N3O4S
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
inchikey: AVKUERGKIZMTKX-NJBDSQKTSA-N
mass: 349.40500
monoisotopicmass: 349.110
has_alternative_id: CHEBI:22536
has_alternative_id: CHEBI:2683
has_alternative_id: CHEBI:40648
has_alternative_id: CHEBI:45042
database_cross_reference: Beilstein:4300240
database_cross_reference: CAS:69-53-4
database_cross_reference: DrugBank:DB00415
database_cross_reference: Drug_Central:198
database_cross_reference: HMDB:HMDB0014559
database_cross_reference: KEGG:C06574
database_cross_reference: KEGG:D00204
database_cross_reference: LINCS:LSM-5761
database_cross_reference: PDB:1H8S
database_cross_reference: PDBeChem:AIC
database_cross_reference: PDBeChem:PN1
database_cross_reference: PMID:10930630
database_cross_reference: PMID:12562703
database_cross_reference: PMID:12569987
database_cross_reference: PMID:12833570
database_cross_reference: PMID:14139119
database_cross_reference: PMID:14455820
database_cross_reference: PMID:15768449
database_cross_reference: PMID:16033609
database_cross_reference: PMID:18611716
database_cross_reference: PMID:19967069
database_cross_reference: PMID:2083978
database_cross_reference: PMID:23568176
database_cross_reference: PMID:23861268
database_cross_reference: PMID:24474427
database_cross_reference: PMID:24666465
database_cross_reference: PMID:25998949
database_cross_reference: PMID:28543395
database_cross_reference: PMID:6176550
database_cross_reference: PMID:8020088
database_cross_reference: PMID:9433938
database_cross_reference: Patent:GB902703
database_cross_reference: Patent:US2985648
database_cross_reference: Patent:US3157640
database_cross_reference: Reaxys:4300240
database_cross_reference: Wikipedia:Ampicillin
has_exact_synonym: 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid
has_exact_synonym: Ampicillin
has_obo_namespace: chebi_ontology
has_related_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
has_related_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
has_related_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
has_related_synonym: 6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
has_related_synonym: ABPC
has_related_synonym: AMP
has_related_synonym: AP
has_related_synonym: Anhydrous ampicillin
has_related_synonym: D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid
has_related_synonym: D-(-)-ampicillin
has_related_synonym: aminobenzylpenicillin
has_related_synonym: ampicilina
has_related_synonym: ampicillin
has_related_synonym: ampicillin acid
has_related_synonym: ampicillin anhydrous
has_related_synonym: ampicilline
has_related_synonym: ampicillinum
id: CHEBI:28971
in_subset: 3 STAR

(R)-propane-1,2-diol
type: Class
subclass of: propane-1,2-diol
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-propane-1,2-diol
imported from: chebi.owl
formula: C3H8O2
inchi: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1
inchikey: DNIAPMSPPWPWGF-GSVOUGTGSA-N
mass: 76.09442
monoisotopicmass: 76.052
smiles: C[C@@H](O)CO
has_alternative_id: CHEBI:18705
has_alternative_id: CHEBI:352
has_alternative_id: CHEBI:44863
database_cross_reference: CAS:4254-14-2
database_cross_reference: DrugBank:DB02159
database_cross_reference: KEGG:C02912
database_cross_reference: PDBeChem:PGR
has_exact_synonym: (2R)-propane-1,2-diol
has_exact_synonym: (R)-Propane-1,2-diol
has_exact_synonym: (R)-propane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (R)-1,2-Propanediol
has_related_synonym: (R)-Propylene glycol
has_related_synonym: R-1,2-PROPANEDIOL
id: CHEBI:28972
in_subset: 3 STAR

N-acetyl-9-O-acetylneuraminate
type: Class
subclass of: N-acetyl-O-acetylneuraminate
subclass of: Restriction
  on property: is conjugate base of
  some values from: N-acetyl-9-O-acetylneuraminic acid
imported from: chebi.owl
formula: C13H20NO10
inchi: InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1
inchikey: NYWZBRWKDRMPAS-GRRZBWEESA-M
mass: 350.29864
monoisotopicmass: 350.109
has_alternative_id: CHEBI:21499
has_alternative_id: CHEBI:7108
database_cross_reference: KEGG:C04017
has_exact_synonym: 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate
has_exact_synonym: N-Acetyl-9-O-acetylneuraminate
has_exact_synonym: N-acetyl-9-O-acetylneuraminate
has_obo_namespace: chebi_ontology
has_related_synonym: N,9-O-Diacetylneuraminate
id: CHEBI:28999
in_subset: 3 STAR

(S)-propane-1,2-diol
type: Class
subclass of: propane-1,2-diol
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-propane-1,2-diol
imported from: chebi.owl
formula: C3H8O2
inchi: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
inchikey: DNIAPMSPPWPWGF-VKHMYHEASA-N
mass: 76.09442
monoisotopicmass: 76.052
smiles: C[C@H](O)CO
has_alternative_id: CHEBI:18799
has_alternative_id: CHEBI:440
has_alternative_id: CHEBI:45065
database_cross_reference: DrugBank:DB04349
database_cross_reference: KEGG:C02917
database_cross_reference: PDBeChem:PGO
has_exact_synonym: (2S)-propane-1,2-diol
has_exact_synonym: (S)-Propane-1,2-diol
has_exact_synonym: (S)-propane-1,2-diol
has_obo_namespace: chebi_ontology
has_related_synonym: (S)-1,2-Propanediol
has_related_synonym: (S)-Propylene glycol
id: CHEBI:29002
in_subset: 3 STAR

N-acetyl-4-O-acetylneuraminate
type: Class
subclass of: N-acetyl-O-acetylneuraminate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_32844
definition: Conjugate base of N-acetyl-4-O-acetylneuraminic acid.
imported from: chebi.owl
formula: C13H20NO10
inchi: InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1
inchikey: LVBIMVQYUKOENY-XAGGSGLKSA-M
mass: 350.29864
monoisotopicmass: 350.109
has_alternative_id: CHEBI:12440
has_alternative_id: CHEBI:21495
has_alternative_id: CHEBI:58646
has_alternative_id: CHEBI:59449
database_cross_reference: KEGG:C04015
has_exact_synonym: 5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate
has_exact_synonym: N-acetyl-4-O-acetylneuraminate
has_obo_namespace: chebi_ontology
has_related_synonym: N,4-O-Diacetylneuraminate
id: CHEBI:29006
in_subset: 3 STAR

ceftriaxone
type: Class
subclass of: cephalosporin
subclass of: CHEBI_36816
subclass of: CHEBI_38418
subclass of: CHEBI_39410
definition: A 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.
imported from: chebi.owl
formula: C18H18N8O7S3
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
inchikey: VAAUVRVFOQPIGI-SPQHTLEESA-N
mass: 554.58000
monoisotopicmass: 554.046
has_alternative_id: CHEBI:23059
has_alternative_id: CHEBI:3513
has_alternative_id: CHEBI:446214
database_cross_reference: Beilstein:6495519
database_cross_reference: CAS:73384-59-5
database_cross_reference: DrugBank:DB01212
database_cross_reference: Drug_Central:564
database_cross_reference: HMDB:HMDB0015343
database_cross_reference: KEGG:C06683
database_cross_reference: KEGG:D07659
database_cross_reference: MetaCyc:CPD-12294
database_cross_reference: PMID:11067716
database_cross_reference: PMID:11285492
database_cross_reference: PMID:11431418
database_cross_reference: PMID:11432680
database_cross_reference: PMID:11529382
database_cross_reference: PMID:11605716
database_cross_reference: PMID:11642230
database_cross_reference: PMID:11760218
database_cross_reference: PMID:11815759
database_cross_reference: PMID:11856984
database_cross_reference: PMID:11875753
database_cross_reference: PMID:11985490
database_cross_reference: PMID:12146884
database_cross_reference: PMID:12426628
database_cross_reference: PMID:12569987
database_cross_reference: PMID:12711894
database_cross_reference: PMID:12797390
database_cross_reference: PMID:12830336
database_cross_reference: PMID:12833570
database_cross_reference: PMID:12868545
database_cross_reference: PMID:1384868
database_cross_reference: PMID:15091234
database_cross_reference: PMID:15106316
database_cross_reference: PMID:15225244
database_cross_reference: PMID:15499067
database_cross_reference: PMID:15828439
database_cross_reference: PMID:15846537
database_cross_reference: PMID:15880392
database_cross_reference: PMID:15886468
database_cross_reference: PMID:16082406
database_cross_reference: PMID:16118675
database_cross_reference: PMID:16161754
database_cross_reference: PMID:16185184
database_cross_reference: PMID:16602117
database_cross_reference: PMID:16640341
database_cross_reference: PMID:16734965
database_cross_reference: PMID:17129840
database_cross_reference: PMID:17173674
database_cross_reference: PMID:17216959
database_cross_reference: PMID:17226043
database_cross_reference: PMID:17347554
database_cross_reference: PMID:17367972
database_cross_reference: PMID:17592517
database_cross_reference: PMID:18246742
database_cross_reference: PMID:18473104
database_cross_reference: PMID:18484523
database_cross_reference: PMID:18611641
database_cross_reference: PMID:18676229
database_cross_reference: PMID:18773080
database_cross_reference: PMID:18977704
database_cross_reference: PMID:19008722
database_cross_reference: PMID:19367098
database_cross_reference: PMID:19423473
database_cross_reference: PMID:19496200
database_cross_reference: PMID:19625514
database_cross_reference: PMID:19649758
database_cross_reference: PMID:21425867

fusidic acid
type: Class
subclass of: steroid antibiotic
subclass of: CHEBI_35350
subclass of: CHEBI_35915
subclass of: CHEBI_36835
subclass of: CHEBI_47891
subclass of: CHEBI_79020
definition: A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum.
imported from: chebi.owl
formula: C31H48O6
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
inchikey: IECPWNUMDGFDKC-MZJAQBGESA-N
mass: 516.70920
monoisotopicmass: 516.345
has_alternative_id: CHEBI:24133
has_alternative_id: CHEBI:42742
has_alternative_id: CHEBI:5201
database_cross_reference: Beilstein:2197692
database_cross_reference: Beilstein:5672885
database_cross_reference: CAS:6990-06-3
database_cross_reference: DrugBank:DB02703
database_cross_reference: Drug_Central:1261
database_cross_reference: HMDB:HMDB0015570
database_cross_reference: KEGG:C06694
database_cross_reference: KEGG:D04281
database_cross_reference: KNApSAcK:C00023903
database_cross_reference: LIPID_MAPS_instance:LMPR0106040001
database_cross_reference: MetaCyc:CPD0-1606
database_cross_reference: PDBeChem:FUA
database_cross_reference: PMID:11412963
database_cross_reference: PMID:12937375
database_cross_reference: PMID:13899435
database_cross_reference: PMID:13996455
database_cross_reference: PMID:15843024
database_cross_reference: PMID:17082187
database_cross_reference: PMID:20797618
database_cross_reference: PMID:22066960
database_cross_reference: PMID:22100514
database_cross_reference: PMID:22197537
database_cross_reference: PMID:22290345
database_cross_reference: PMID:22308410
database_cross_reference: PMID:22354299
database_cross_reference: PMID:22612900
database_cross_reference: PMID:22645663
database_cross_reference: PMID:22888356
database_cross_reference: PMID:23102978
database_cross_reference: PMID:23114758
database_cross_reference: PMID:23147726
database_cross_reference: PMID:8624493
database_cross_reference: Reaxys:2197692
database_cross_reference: Wikipedia:Fusidic_acid
has_exact_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
has_exact_synonym: Fusidic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Fucidin acid
has_related_synonym: Fusidine
has_related_synonym: Ramycin
has_related_synonym: fucidic acid
id: CHEBI:29013
in_subset: 3 STAR

arginine
type: Class
subclass of: guanidines
subclass of: CHEBI_33704
definition: An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group.
imported from: chebi.owl
formula: C6H14N4O2
inchi: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
inchikey: ODKSFYDXXFIFQN-UHFFFAOYSA-N
mass: 174.20112
monoisotopicmass: 174.112
smiles: NC(CCCNC(N)=N)C(O)=O
has_alternative_id: CHEBI:22616
has_alternative_id: CHEBI:2643
database_cross_reference: Beilstein:1725411
database_cross_reference: CAS:7200-25-1
database_cross_reference: KEGG:C02385
database_cross_reference: PMID:10848923
database_cross_reference: Reaxys:1725411
database_cross_reference: Wikipedia:L-Arginine
has_exact_synonym: Arginine
has_exact_synonym: arginine
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Amino-5-guanidinovaleric acid
has_related_synonym: 2-amino-5-(carbamimidamido)pentanoic acid
has_related_synonym: 2-amino-5-guanidinopentanoic acid
has_related_synonym: Arginin
has_related_synonym: Harg
id: CHEBI:29016
in_subset: 3 STAR

nonanoic acid
type: Class
subclass of: CHEBI_39418
subclass of: CHEBI_59554
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_32892
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_32361
definition: A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers.
imported from: chebi.owl
formula: C9H18O2
inchi: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
inchikey: FBUKVWPVBMHYJY-UHFFFAOYSA-N
mass: 158.23800
monoisotopicmass: 158.131
smiles: CCCCCCCCC(O)=O
has_alternative_id: CHEBI:25861
has_alternative_id: CHEBI:7616
database_cross_reference: Beilstein:1752351
database_cross_reference: CAS:112-05-0
database_cross_reference: Gmelin:185341
database_cross_reference: KEGG:C01601
database_cross_reference: KNApSAcK:C00030829
database_cross_reference: LIPID_MAPS_instance:LMFA01010009
database_cross_reference: MetaCyc:CPD-8505
database_cross_reference: PMID:11413921
database_cross_reference: PMID:16124228
database_cross_reference: PMID:19274268
database_cross_reference: PMID:20673187
database_cross_reference: Reaxys:1752351
database_cross_reference: Wikipedia:Nonanoic_acid
has_exact_synonym: Nonanoic acid
has_exact_synonym: nonanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-nonanoic acid
has_related_synonym: 1-octanecarboxylic acid
has_related_synonym: CH3-[CH2]7-COOH
has_related_synonym: Nonanoate
has_related_synonym: Nonansaeure
has_related_synonym: Pelargonic acid
has_related_synonym: Pelargonsaeure
has_related_synonym: n-nonanoic acid
has_related_synonym: nonoic acid
has_related_synonym: nonylic acid
has_related_synonym: pelargic acid
has_related_synonym: pelargon
has_related_synonym: pergonic acid
id: CHEBI:29019
in_subset: 3 STAR

hexane
type: Class
subclass of: volatile organic compound
subclass of: alkane
definition: An unbranched alkane containing six carbon atoms.
imported from: chebi.owl
formula: C6H14
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchikey: VLKZOEOYAKHREP-UHFFFAOYSA-N
mass: 86.17536
monoisotopicmass: 86.110
smiles: CCCCCC
has_alternative_id: CHEBI:10606
has_alternative_id: CHEBI:24566
has_alternative_id: CHEBI:24568
has_alternative_id: CHEBI:43148
database_cross_reference: Beilstein:1730733
database_cross_reference: CAS:110-54-3
database_cross_reference: DrugBank:DB02764
database_cross_reference: Gmelin:1985
database_cross_reference: HMDB:HMDB0029600
database_cross_reference: KEGG:C11271
database_cross_reference: LIPID_MAPS_instance:LMFA11000007
database_cross_reference: PDBeChem:HEX
database_cross_reference: PMID:11292478
database_cross_reference: PMID:11684179
database_cross_reference: PMID:11886809
database_cross_reference: PMID:15325316
database_cross_reference: PMID:18231777
database_cross_reference: PMID:19229957
database_cross_reference: PMID:19384711
database_cross_reference: PMID:23452516
database_cross_reference: PMID:23567114
database_cross_reference: PMID:23620851
database_cross_reference: PMID:23740543
database_cross_reference: PMID:23822317
database_cross_reference: PMID:23931182
database_cross_reference: PMID:7612176
database_cross_reference: Reaxys:1730733
database_cross_reference: Wikipedia:Hexane
has_exact_synonym: HEXANE
has_exact_synonym: Hexane
has_exact_synonym: hexane
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]4-CH3
has_related_synonym: Hexan
has_related_synonym: n-Hexane
id: CHEBI:29021
in_subset: 3 STAR

N-glycoloylneuraminate
type: Class
subclass of: N-acylneuraminates
imported from: chebi.owl
formula: C11H18NO10
inchi: InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1
inchikey: FDJKUWYYUZCUJX-PGIATKPXSA-M
mass: 324.26136
monoisotopicmass: 324.093
has_alternative_id: CHEBI:21729
has_alternative_id: CHEBI:7286
database_cross_reference: KEGG:C03410
has_exact_synonym: 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate
has_obo_namespace: chebi_ontology
has_related_synonym: N-Glycoloyl-neuraminate
has_related_synonym: N-Glycolylneuraminate
has_related_synonym: NeuNGc
id: CHEBI:29025
in_subset: 3 STAR

iron(2+)
type: Class
subclass of: iron cation
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Fe
inchi: InChI=1S/Fe/q+2
inchikey: CWYNVVGOOAEACU-UHFFFAOYSA-N
mass: 55.84500
monoisotopicmass: 55.935
smiles: [Fe++]
has_alternative_id: CHEBI:13319
has_alternative_id: CHEBI:13321
has_alternative_id: CHEBI:21129
has_alternative_id: CHEBI:24876
has_alternative_id: CHEBI:34754
has_alternative_id: CHEBI:49599
database_cross_reference: CAS:15438-31-0
database_cross_reference: Gmelin:6845
database_cross_reference: KEGG:C14818
database_cross_reference: PDBeChem:FE2
has_exact_synonym: Iron(2+)
has_exact_synonym: iron(2+)
has_exact_synonym: iron(2+) ion
has_exact_synonym: iron(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: FE (II) ION
has_related_synonym: Fe(2+)
has_related_synonym: Fe(II)
has_related_synonym: Fe2+
has_related_synonym: Ferrous ion
has_related_synonym: iron ion(2+)
id: CHEBI:29033
in_subset: 3 STAR

iron(3+)
type: Class
subclass of: iron cation
subclass of: monoatomic trication
imported from: chebi.owl
formula: Fe
inchi: InChI=1S/Fe/q+3
inchikey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
mass: 55.84500
monoisotopicmass: 55.935
smiles: [Fe+3]
has_alternative_id: CHEBI:13320
has_alternative_id: CHEBI:21130
has_alternative_id: CHEBI:24877
has_alternative_id: CHEBI:34755
has_alternative_id: CHEBI:49595
database_cross_reference: CAS:20074-52-6
database_cross_reference: Gmelin:15986
database_cross_reference: KEGG:C14819
database_cross_reference: PDBeChem:FE
has_exact_synonym: Iron(3+)
has_exact_synonym: iron(3+)
has_exact_synonym: iron(3+) ion
has_exact_synonym: iron(III) cation
has_obo_namespace: chebi_ontology
has_related_synonym: FE (III) ION
has_related_synonym: Fe(3+)
has_related_synonym: Fe(III)
has_related_synonym: Fe3+
has_related_synonym: Ferric ion
has_related_synonym: ferric iron
has_related_synonym: iron, ion (Fe(3+))
id: CHEBI:29034
in_subset: 3 STAR

manganese(2+)
type: Class
subclass of: manganese cation
subclass of: monoatomic dication
subclass of: CHEBI_60240
definition: A divalent metal cation in which the metal is manganese.
imported from: chebi.owl
formula: Mn
inchi: InChI=1S/Mn/q+2
inchikey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
mass: 54.93805
monoisotopicmass: 54.938
smiles: [Mn++]
has_alternative_id: CHEBI:21435
has_alternative_id: CHEBI:25156
has_alternative_id: CHEBI:49749
database_cross_reference: CAS:16397-91-4
database_cross_reference: Gmelin:6858
database_cross_reference: PDBeChem:MN
has_exact_synonym: manganese(2+)
has_exact_synonym: manganese(2+) ion
has_exact_synonym: manganese(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: MANGANESE (II) ION
has_related_synonym: Mn(2+)
has_related_synonym: Mn(II)
has_related_synonym: Mn2+
has_related_synonym: manganese(II)
has_related_synonym: manganese, ion (Mn2+)
has_related_synonym: manganous ion
id: CHEBI:29035
in_subset: 3 STAR

copper(2+)
type: Class
subclass of: copper cation
subclass of: monoatomic dication
subclass of: CHEBI_60240
definition: An ion of copper carrying a double positive charge.
imported from: chebi.owl
formula: Cu
inchi: InChI=1S/Cu/q+2
inchikey: JPVYNHNXODAKFH-UHFFFAOYSA-N
mass: 63.54600
monoisotopicmass: 62.930
smiles: [Cu++]
has_alternative_id: CHEBI:20882
has_alternative_id: CHEBI:23380
has_alternative_id: CHEBI:49550
database_cross_reference: CAS:15158-11-9
database_cross_reference: Gmelin:6855
database_cross_reference: PDBeChem:CU
database_cross_reference: PMID:23900424
database_cross_reference: PMID:24168430
database_cross_reference: Reaxys:3587177
has_exact_synonym: copper(2+)
has_exact_synonym: copper(2+) ion
has_exact_synonym: copper(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: COPPER (II) ION
has_related_synonym: Cu(2+)
has_related_synonym: Cu(II)
has_related_synonym: Cu2+
has_related_synonym: copper(II) cation
has_related_synonym: copper, ion (Cu2+)
has_related_synonym: cupric ion
id: CHEBI:29036
in_subset: 3 STAR

copper(3+)
type: Class
subclass of: copper cation
subclass of: monoatomic trication
imported from: chebi.owl
formula: Cu
inchi: InChI=1S/Cu/q+3
inchikey: XYNZKHQSHVOGHB-UHFFFAOYSA-N
mass: 63.54600
monoisotopicmass: 62.930
smiles: [Cu+3]
has_alternative_id: CHEBI:20883
has_alternative_id: CHEBI:23381
has_exact_synonym: Cu(3+)
has_exact_synonym: copper(3+)
has_exact_synonym: copper(3+) ion
has_exact_synonym: copper(III) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Cu(III)
has_related_synonym: Cu3+
has_related_synonym: copper(III) cation
id: CHEBI:29037
in_subset: 3 STAR

manganese(3+)
type: Class
subclass of: manganese cation
subclass of: monoatomic trication
imported from: chebi.owl
formula: Mn
inchi: InChI=1S/Mn/q+3
inchikey: MMIPFLVOWGHZQD-UHFFFAOYSA-N
mass: 54.93805
monoisotopicmass: 54.938
smiles: [Mn+3]
has_alternative_id: CHEBI:13383
has_alternative_id: CHEBI:21436
has_alternative_id: CHEBI:25157
has_alternative_id: CHEBI:49743
database_cross_reference: CAS:14546-48-6
database_cross_reference: Gmelin:15999
database_cross_reference: PDBeChem:MN3
has_exact_synonym: manganese(3+)
has_exact_synonym: manganese(3+) ion
has_exact_synonym: manganese(III) cation
has_obo_namespace: chebi_ontology
has_related_synonym: MANGANESE (III) ION
has_related_synonym: Mn(3+)
has_related_synonym: manganese(3+), ion
has_related_synonym: manganic ion
id: CHEBI:29041
in_subset: 3 STAR

alpha-D-glucose 1-phosphate
type: Class
subclass of: D-glucopyranose 1-phosphate
subclass of: Restriction
  on property: has functional parent
  some values from: alpha-D-glucose
definition: A D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration.
imported from: chebi.owl
formula: C6H13O9P
inchi: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
inchikey: HXXFSFRBOHSIMQ-VFUOTHLCSA-N
mass: 260.13578
monoisotopicmass: 260.030
has_alternative_id: CHEBI:10246
has_alternative_id: CHEBI:12320
has_alternative_id: CHEBI:12970
has_alternative_id: CHEBI:21004
has_alternative_id: CHEBI:42623
database_cross_reference: Beilstein:87853
database_cross_reference: CAS:59-56-3
database_cross_reference: DrugBank:DB02843
database_cross_reference: Drug_Central:3265
database_cross_reference: HMDB:HMDB0001586
database_cross_reference: KEGG:C00103
database_cross_reference: KNApSAcK:C00007482
database_cross_reference: MetaCyc:GLC-1-P
database_cross_reference: PDBeChem:G1P
database_cross_reference: PMID:12596851
database_cross_reference: PMID:8948464
database_cross_reference: Reaxys:87853
database_cross_reference: Wikipedia:Glucose-1-phosphate
has_exact_synonym: alpha-D-Glucose 1-phosphate
has_exact_synonym: alpha-D-glucopyranose 1-(dihydrogen phosphate)
has_obo_namespace: chebi_ontology
has_related_synonym: 1-O-phosphono-alpha-D-glucopyranose
has_related_synonym: ALPHA-D-GLUCOSE-1-PHOSPHATE
has_related_synonym: Cori ester
has_related_synonym: D-Glucose 1-phosphate
has_related_synonym: D-Glucose alpha-1-phosphate
has_related_synonym: alpha-D-Glucose-1-phosphate
has_related_synonym: alpha-D-glucopyranosyl phosphate
id: CHEBI:29042
in_subset: 3 STAR

N-acetyl-O-acetylneuraminate
type: Class
subclass of: N-acetylneuraminates
imported from: chebi.owl
has_alternative_id: CHEBI:12450
has_alternative_id: CHEBI:21568
database_cross_reference: KEGG:C03708
has_exact_synonym: N-acetyl-O-acetylneuraminate
has_obo_namespace: chebi_ontology
has_related_synonym: N-acetyl-O-acetylneuraminates
id: CHEBI:29065
in_subset: 3 STAR

carboxylic acid anion
type: Class
subclass of: organic anion
subclass of: CHEBI_35406
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33575
definition: The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated.
imported from: chebi.owl
formula: CO2R
mass: 44.00950
monoisotopicmass: 43.990
smiles: [O-]C([*])=O
has_alternative_id: CHEBI:13626
has_alternative_id: CHEBI:13945
has_alternative_id: CHEBI:23026
has_alternative_id: CHEBI:58657
has_obo_namespace: chebi_ontology
has_related_synonym: a carboxylate
has_related_synonym: carboxylic acid anions
has_related_synonym: carboxylic anions
id: CHEBI:29067
in_subset: 3 STAR

phthalic acid
type: Class
subclass of: benzenedicarboxylic acid
definition: A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.
imported from: chebi.owl
formula: C8H6O4
inchi: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
inchikey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
mass: 166.13084
monoisotopicmass: 166.027
smiles: OC(=O)c1ccccc1C(O)=O
has_alternative_id: CHEBI:14832
has_alternative_id: CHEBI:26093
has_alternative_id: CHEBI:44902
has_alternative_id: CHEBI:8174
database_cross_reference: Beilstein:608199
database_cross_reference: CAS:88-99-3
database_cross_reference: DrugBank:DB02746
database_cross_reference: Gmelin:27343
database_cross_reference: KEGG:C01606
database_cross_reference: PDBeChem:PHT
database_cross_reference: PMID:10682108
database_cross_reference: PMID:15016950
database_cross_reference: PMID:16804812
database_cross_reference: PMID:9838120
database_cross_reference: Reaxys:608199
database_cross_reference: Wikipedia:Phthalic_acid
has_exact_synonym: PHTHALIC ACID
has_exact_synonym: Phthalic acid
has_exact_synonym: benzene-1,2-dicarboxylic acid
has_exact_synonym: phthalic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Benzenedicarboxylic acid
has_related_synonym: o-benzenedicarboxylic acid
has_related_synonym: ortho-phthalic acid
id: CHEBI:29069
in_subset: 3 STAR

mononucleotide
type: Class
subclass of: CHEBI_36976
imported from: chebi.owl
formula: C5H10O7PR
mass: 213.103
monoisotopicmass: 213.016
has_alternative_id: CHEBI:14616
has_alternative_id: CHEBI:25404
has_alternative_id: CHEBI:6983
database_cross_reference: KEGG:C02171
has_exact_synonym: Mononucleotide
has_obo_namespace: chebi_ontology
has_related_synonym: mononucleotides
id: CHEBI:29075
in_subset: 3 STAR

3''-adenylylstreptomycin
type: Class
subclass of: aldehyde
subclass of: guanidines
subclass of: streptomycin phosphate
subclass of: CHEBI_35241
subclass of: CHEBI_35352
subclass of: CHEBI_37096
subclass of: Restriction
  on property: has functional parent
  some values from: streptomycin
imported from: chebi.owl
formula: C31H51N12O18P
inchikey: XXCKFFAFJMNLBC-YSLWDUGSSA-N
mass: 910.78000
monoisotopicmass: 910.318
has_alternative_id: CHEBI:11667
has_alternative_id: CHEBI:1316
has_alternative_id: CHEBI:19819
database_cross_reference: KEGG:C03462
has_exact_synonym: 3''-Adenylylstreptomycin
has_exact_synonym: [3-(5'-adenylyl)-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}
has_obo_namespace: chebi_ontology
id: CHEBI:29076
in_subset: 3 STAR

1,2-diacyl-sn-glycerol 3-phosphate
type: Class
subclass of: phosphatidic acid
subclass of: sn-glycerol 3-phosphates
definition: An sn-glycerol 3-phosphate compound having unspecified O-acyl groups at the 1- and 2-positions.
imported from: chebi.owl
formula: C5H7O8PR2
mass: 226.07800
monoisotopicmass: 225.988
smiles: OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O
has_alternative_id: CHEBI:11149
has_alternative_id: CHEBI:18879
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-diacyl-sn-glycerol 3-phosphates
id: CHEBI:29089
in_subset: 3 STAR

nocardicin E
type: Class
subclass of: monocarboxylic acid
subclass of: nocardicin
imported from: chebi.owl
formula: C19H17N3O7
inchi: InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1
inchikey: NMMOYDKOFASOBV-HKHZIIAMSA-N
mass: 399.35430
monoisotopicmass: 399.107
has_alternative_id: CHEBI:14663
has_alternative_id: CHEBI:25571
database_cross_reference: Beilstein:3598528
database_cross_reference: CAS:63555-59-9
database_cross_reference: KEGG:C01739
has_exact_synonym: (2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid
has_obo_namespace: chebi_ontology
id: CHEBI:29091
in_subset: 3 STAR

sodium(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33504
subclass of: CHEBI_37246
subclass of: CHEBI_60242
definition: A monoatomic monocation obtained from sodium.
imported from: chebi.owl
formula: Na
inchi: InChI=1S/Na/q+1
inchikey: FKNQFGJONOIPTF-UHFFFAOYSA-N
mass: 22.98977
monoisotopicmass: 22.990
smiles: [Na+]
has_alternative_id: CHEBI:26717
has_alternative_id: CHEBI:49766
has_alternative_id: CHEBI:9175
database_cross_reference: CAS:17341-25-2
database_cross_reference: Gmelin:15196
database_cross_reference: KEGG:C01330
database_cross_reference: PDBeChem:NA
has_exact_synonym: sodium cation
has_exact_synonym: sodium(1+)
has_exact_synonym: sodium(1+) ion
has_exact_synonym: sodium(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Na(+)
has_related_synonym: Na+
has_related_synonym: SODIUM ION
id: CHEBI:29101
in_subset: 3 STAR

natride
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_37246
imported from: chebi.owl
formula: Na
inchi: InChI=1S/Na/q-1
inchikey: GVGHZEYNQYAORP-UHFFFAOYSA-N
mass: 22.98977
monoisotopicmass: 22.990
smiles: [Na-]
database_cross_reference: CAS:19181-13-6
database_cross_reference: Gmelin:14914
has_exact_synonym: natride
has_exact_synonym: natride(-I)
has_exact_synonym: natride(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Na(-)
has_related_synonym: sodium anion
id: CHEBI:29102
in_subset: 3 STAR

potassium(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33504
subclass of: CHEBI_37247
subclass of: CHEBI_60242
definition: A monoatomic monocation obtained from potassium.
imported from: chebi.owl
formula: K
inchi: InChI=1S/K/q+1
inchikey: NPYPAHLBTDXSSS-UHFFFAOYSA-N
mass: 39.09830
monoisotopicmass: 38.964
smiles: [K+]
has_alternative_id: CHEBI:26219
has_alternative_id: CHEBI:49685
has_alternative_id: CHEBI:8345
database_cross_reference: CAS:24203-36-9
database_cross_reference: Gmelin:15203
database_cross_reference: KEGG:C00238
database_cross_reference: KEGG:D08403
database_cross_reference: PDBeChem:K
has_exact_synonym: potassium cation
has_exact_synonym: potassium(1+)
has_exact_synonym: potassium(1+) ion
has_exact_synonym: potassium(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: K(+)
has_related_synonym: K+
has_related_synonym: POTASSIUM ION
id: CHEBI:29103
in_subset: 3 STAR

kalide
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_37247
imported from: chebi.owl
formula: K
inchi: InChI=1S/K/q-1
inchikey: UWWOIRWVTCLRBA-UHFFFAOYSA-N
mass: 39.09830
monoisotopicmass: 38.964
smiles: [K-]
database_cross_reference: CAS:19128-96-2
has_exact_synonym: kalide
has_exact_synonym: kalide(-I)
has_exact_synonym: kalide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: K(-)
has_related_synonym: Potassium anion
id: CHEBI:29104
in_subset: 3 STAR

zinc(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_60240
subclass of: CHEBI_63056
imported from: chebi.owl
formula: Zn
inchi: InChI=1S/Zn/q+2
inchikey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
mass: 65.39000
monoisotopicmass: 63.929
smiles: [Zn++]
has_alternative_id: CHEBI:10113
has_alternative_id: CHEBI:27368
has_alternative_id: CHEBI:49972
has_alternative_id: CHEBI:49982
database_cross_reference: CAS:23713-49-7
database_cross_reference: Gmelin:6869
database_cross_reference: KEGG:C00038
database_cross_reference: PDBeChem:ZN
has_exact_synonym: zinc(2+)
has_exact_synonym: zinc(2+) ion
has_exact_synonym: zinc(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: ZINC ION
has_related_synonym: Zn(2+)
has_related_synonym: Zn(II)
has_related_synonym: Zn2+
has_related_synonym: dietary zinc
has_related_synonym: zinc cation
has_related_synonym: zinc, ion (Zn2+)
id: CHEBI:29105
in_subset: 3 STAR

calcium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_39123
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Ca
inchi: InChI=1S/Ca/q+2
inchikey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
mass: 40.07800
monoisotopicmass: 39.963
smiles: [Ca++]
has_alternative_id: CHEBI:22988
has_alternative_id: CHEBI:3308
has_alternative_id: CHEBI:48760
database_cross_reference: CAS:14127-61-8
database_cross_reference: Gmelin:6850
database_cross_reference: KEGG:C00076
database_cross_reference: PDBeChem:CA
has_exact_synonym: calcium(2+)
has_exact_synonym: calcium(2+) ion
has_exact_synonym: calcium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: CALCIUM ION
has_related_synonym: Ca(2+)
has_related_synonym: Ca2+
has_related_synonym: calcium, doubly charged positive ion
id: CHEBI:29108
in_subset: 3 STAR

atorvastatin calcium trihydrate
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_87631
definition: A hydrate that is the trihydrate form of atorvastatin calcium.
imported from: chebi.owl
formula: (C33H34FN2O5)2.3H2O.Ca
formula: C66H74CaF2N4O13
inchi: InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
inchikey: SHZPNDRIDUBNMH-NIJVSVLQSA-L
mass: 1209.38773
monoisotopicmass: 1208.485
database_cross_reference: CAS:344423-98-9
database_cross_reference: DrugBank:DB01076
database_cross_reference: KEGG:D00887
database_cross_reference: KEGG:D02258
database_cross_reference: Reaxys:14390286
has_exact_synonym: calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate
has_obo_namespace: chebi_ontology
has_related_synonym: Cardyl
has_related_synonym: Sortis
has_related_synonym: Torvast
has_related_synonym: Totalip
id: CHEBI:2911
in_subset: 3 STAR

oxidonitrogen(1+)
type: Class
subclass of: CHEBI_35196
subclass of: CHEBI_60242
definition: A monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide.
imported from: chebi.owl
formula: NO
inchi: InChI=1S/NO/c1-2/q+1
inchikey: KEJOCWOXCDWNID-UHFFFAOYSA-N
mass: 30.00614
monoisotopicmass: 29.998
smiles: N#[O+]
database_cross_reference: CAS:14452-93-8
database_cross_reference: Gmelin:456
database_cross_reference: MolBase:934
database_cross_reference: PMID:14998536
database_cross_reference: PMID:15531583
database_cross_reference: PMID:16526748
database_cross_reference: PMID:22741609
database_cross_reference: Reaxys:3587265
has_exact_synonym: oxidonitrogen(1+)
has_obo_namespace: chebi_ontology
has_related_synonym: NO(+)
has_related_synonym: Nitrogen oxide cation
has_related_synonym: Nitrosyl ion
has_related_synonym: [NO](+)
has_related_synonym: nitric oxide(1+)
has_related_synonym: nitrilooxonium
has_related_synonym: nitrosonium
has_related_synonym: nitrosonium ion
has_related_synonym: oxidonitrogen(+)
id: CHEBI:29120
in_subset: 3 STAR

oxidonitrate(1-)
type: Class
subclass of: CHEBI_35196
subclass of: CHEBI_79389
definition: An inorganic anion resulting from the addition of an electron to nitric oxide.
imported from: chebi.owl
formula: NO
inchi: InChI=1S/NO/c1-2/q-1
inchikey: FZRKAZHKEDOPNN-UHFFFAOYSA-N
mass: 30.00614
monoisotopicmass: 29.998
smiles: [N-]=O
database_cross_reference: CAS:14967-78-3
database_cross_reference: PMID:16138298
database_cross_reference: PMID:19895293
database_cross_reference: PMID:22741609
database_cross_reference: Reaxys:4123926
has_exact_synonym: oxidonitrate(1-)
has_exact_synonym: oxoazanide
has_exact_synonym: oxonitrate(1-) ion
has_exact_synonym: oxonitrate(I) anion
has_obo_namespace: chebi_ontology
has_related_synonym: NO(-)
has_related_synonym: NO(1-)
has_related_synonym: Nitric oxide anion
has_related_synonym: nitric oxide(1-)
has_related_synonym: oxonitrate(1-)
id: CHEBI:29121
in_subset: 3 STAR

arsenate(3-)
type: Class
subclass of: arsenate ion
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_48597
definition: An arsenate ion resulting from the removal of three protons from arsenic acid.
imported from: chebi.owl
formula: AsO4
inchi: InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3
inchikey: DJHGAFSJWGLOIV-UHFFFAOYSA-K
mass: 138.91920
monoisotopicmass: 138.901
smiles: [O-][As]([O-])([O-])=O
has_alternative_id: CHEBI:13856
has_alternative_id: CHEBI:2844
database_cross_reference: CAS:15584-04-0
database_cross_reference: Gmelin:2291
database_cross_reference: KEGG:C11215
database_cross_reference: MetaCyc:ARSENATE
database_cross_reference: PDBeChem:ART
database_cross_reference: Reaxys:3661213
database_cross_reference: UM-BBD_compID:c0540
has_exact_synonym: arsenate
has_exact_synonym: arsorate
has_exact_synonym: tetraoxidoarsenate(3-)
has_exact_synonym: tetraoxoarsenate(3-)
has_exact_synonym: tetraoxoarsenate(V)
has_obo_namespace: chebi_ontology
has_related_synonym: ARSENATE
has_related_synonym: Arsenate
has_related_synonym: Arsenate ion
has_related_synonym: AsO4(3-)
has_related_synonym: [AsO4](3-)
id: CHEBI:29125
in_subset: 3 STAR

phosphinate
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79389
definition: A phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid.
imported from: chebi.owl
formula: H2O2P
inchi: InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1
inchikey: ACVYVLVWPXVTIT-UHFFFAOYSA-M
mass: 64.98844
monoisotopicmass: 64.979
smiles: [H]P([H])([O-])=O
database_cross_reference: Gmelin:1070
database_cross_reference: MetaCyc:CPD-27
database_cross_reference: Wikipedia:Hypophosphite
has_exact_synonym: dihydridodioxidophosphate(1-)
has_exact_synonym: dihydridodioxophosphate(1-)
has_exact_synonym: phosphinate
has_obo_namespace: chebi_ontology
has_related_synonym: PH2O2(-)
has_related_synonym: [PH2O2](-)
has_related_synonym: hypophosphite
id: CHEBI:29198
in_subset: 3 STAR

dithionate(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O6S2
inchi: InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
inchikey: RMGVZKRVHHSUIM-UHFFFAOYSA-L
mass: 160.12840
monoisotopicmass: 159.914
smiles: [O-]S(=O)(=O)S([O-])(=O)=O
database_cross_reference: CAS:14781-81-8
has_exact_synonym: 2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)
has_exact_synonym: bis(trioxidosulfate)(S--S)(2-)
has_exact_synonym: dithionate
has_obo_namespace: chebi_ontology
has_related_synonym: [O3SSO3](2-)
has_related_synonym: [S2O6](2-)
id: CHEBI:29209
in_subset: 3 STAR

bromate
type: Class
subclass of: CHEBI_33444
subclass of: CHEBI_79389
imported from: chebi.owl
formula: BrO3
inchi: InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1
inchikey: SXDBWCPKPHAZSM-UHFFFAOYSA-M
mass: 127.90220
monoisotopicmass: 126.903
smiles: [O-]Br(=O)=O
database_cross_reference: CAS:15541-45-4
database_cross_reference: Gmelin:1888
has_exact_synonym: bromate
has_exact_synonym: trioxidobromate(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: BrO3(-)
has_related_synonym: Bromat
has_related_synonym: [BrO3](-)
id: CHEBI:29223
in_subset: 3 STAR

arsenite(1-)
type: Class
subclass of: arsenite ion
subclass of: CHEBI_79389
subclass of: Restriction
  on property: is conjugate acid of
  some values from: arsenite(2-)
definition: An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid.
imported from: chebi.owl
formula: AsH2O3
inchi: InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1
inchikey: AQLMHYSWFMLWBS-UHFFFAOYSA-N
mass: 124.93568
monoisotopicmass: 124.922
smiles: O[As](O)[O-]
has_exact_synonym: dihydroxidooxidoarsenate(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: H2AsO3(-)
has_related_synonym: [AsO(OH)2](-)
has_related_synonym: arsenite
has_related_synonym: dihydrogen arsenite
id: CHEBI:29242
in_subset: 3 STAR

arsenite(2-)
type: Class
subclass of: arsenite ion
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate acid of
  some values from: arsenite(3-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: arsenite(1-)
definition: An arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid.
imported from: chebi.owl
formula: AsHO3
inchi: InChI=1S/AsHO3/c2-1(3)4/h2H/q-2
inchikey: RJFGWSIMCQVVJS-UHFFFAOYSA-N
mass: 123.92774
monoisotopicmass: 123.914
smiles: O[As]([O-])[O-]
has_exact_synonym: hydroxidodioxidoarsenate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: HAsO3(2-)
has_related_synonym: [AsO2(OH)](2-)
has_related_synonym: hydrogen arsenite
id: CHEBI:29243
in_subset: 3 STAR

disulfite
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O5S2
inchi: InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2
inchikey: WBZKQQHYRPRKNJ-UHFFFAOYSA-L
mass: 144.129
monoisotopicmass: 143.919
smiles: S(S([O-])=O)([O-])(=O)=O
database_cross_reference: CAS:23134-05-6
has_exact_synonym: disulfite
has_exact_synonym: pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: [O(O)2SS(O)O](2-)
has_related_synonym: [S2O5](2-)
has_related_synonym: metabisulfite
id: CHEBI:29251
in_subset: 3 STAR

dithionous acid
type: Class
subclass of: CHEBI_33402
imported from: chebi.owl
formula: H2O4S2
inchi: InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
inchikey: GRWZHXKQBITJKP-UHFFFAOYSA-N
mass: 130.14548
monoisotopicmass: 129.939
smiles: OS(=O)S(O)=O
database_cross_reference: Gmelin:217639
has_exact_synonym: 1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena
has_exact_synonym: bis(hydroxidooxidosulfur)(S--S)
has_exact_synonym: dithionous acid
has_obo_namespace: chebi_ontology
has_related_synonym: H2S2O4
has_related_synonym: [(HO)(O)SS(O)(OH)]
has_related_synonym: dithionige Saeure
has_related_synonym: hypodisulfurous acid
id: CHEBI:29253
in_subset: 3 STAR

thiol
type: Class
subclass of: CHEBI_33261
definition: An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety.
imported from: chebi.owl
formula: HSR
mass: 33.07300
monoisotopicmass: 32.980
smiles: S[*]
has_alternative_id: CHEBI:13443
has_alternative_id: CHEBI:13696
has_alternative_id: CHEBI:17366
has_alternative_id: CHEBI:26969
has_alternative_id: CHEBI:8766
has_alternative_id: CHEBI:9556
database_cross_reference: KEGG:C00145
database_cross_reference: Wikipedia:Thiol
has_exact_synonym: Thiol
has_exact_synonym: thiols
has_obo_namespace: chebi_ontology
has_related_synonym: Mercaptan
has_related_synonym: Merkaptan
has_related_synonym: RSH
has_related_synonym: a thiol
has_related_synonym: mercaptans
has_related_synonym: thiols
id: CHEBI:29256
in_subset: 3 STAR

thiosulfite(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S2
inchi: InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2
inchikey: QAMMXRHDATVZSO-UHFFFAOYSA-L
mass: 96.13080
monoisotopicmass: 95.934
smiles: [O-]S([S-])=O
database_cross_reference: Gmelin:239728
has_exact_synonym: dioxido-1kappa(2)O-disulfate(S--S)(2-)
has_exact_synonym: dioxidosulfidosulfate(2-)
has_exact_synonym: sulfurothioite
has_obo_namespace: chebi_ontology
has_related_synonym: [SO2S](2-)
has_related_synonym: thiosulfite
id: CHEBI:29257
in_subset: 3 STAR

dihydrogenphosphite
type: Class
subclass of: phosphite ion
subclass of: CHEBI_79389
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hydrogenphosphite
definition: A monovalent inorganic anion obtained by deprotonation of phosphorous acid.
imported from: chebi.owl
formula: H2O3P
inchi: InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1
inchikey: BLBIZNCSZLTDPW-UHFFFAOYSA-N
mass: 80.98784
monoisotopicmass: 80.974
smiles: [H]OP([O-])O[H]
database_cross_reference: Gmelin:558293
has_exact_synonym: dihydrogen(trioxidophosphate)(1-)
has_exact_synonym: dihydrogenphosphite
has_exact_synonym: dihydroxidooxidophosphate(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: H2PO3(-)
has_related_synonym: [PO(OH)2] (-)
has_related_synonym: dihydrogen phosphite
id: CHEBI:29258
in_subset: 3 STAR

hydrogenphosphite
type: Class
subclass of: phosphite ion
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_45064
subclass of: Restriction
  on property: is conjugate base of
  some values from: dihydrogenphosphite
definition: A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid.
imported from: chebi.owl
formula: HO3P
inchi: InChI=1S/HO3P/c1-4(2)3/h1H/q-2
inchikey: GBHRVZIGDIUCJB-UHFFFAOYSA-N
mass: 79.97990
monoisotopicmass: 79.966
smiles: [H]OP([O-])[O-]
database_cross_reference: Gmelin:323302
has_exact_synonym: hydrogen(trioxidophosphate)(2-)
has_exact_synonym: hydrogenphosphite
has_exact_synonym: hydroxidodioxidophosphate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: HPO3(2-)
has_related_synonym: [PO2(OH)](2-)
has_related_synonym: hydrogen phosphite
id: CHEBI:29259
in_subset: 3 STAR

diphosphonate(2-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33463
definition: A divalent inorganic anion obtained by removal of both protons from diphosphonic acid.
imported from: chebi.owl
formula: H2O5P2
inchi: InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2
inchikey: XQRLCLUYWUNEEH-UHFFFAOYSA-L
mass: 143.96040
monoisotopicmass: 143.938
smiles: [H]P([O-])(=O)OP([H])([O-])=O
database_cross_reference: Gmelin:184739
has_exact_synonym: diphosphonate
has_exact_synonym: mu-oxido-bis(hydridodioxidophosphate)(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: P2H2O5(2-)
has_related_synonym: [O2P(H)OP(H)(O)2](2-)
id: CHEBI:29262
in_subset: 3 STAR

peroxydisulfate
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O8S2
inchi: InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
inchikey: JRKICGRDRMAZLK-UHFFFAOYSA-L
mass: 192.12720
monoisotopicmass: 191.903
smiles: [O-]S(=O)(=O)OOS([O-])(=O)=O
has_exact_synonym: mu-peroxido-bis(trioxidosulfate)(2-)
has_exact_synonym: peroxydisulfate
has_obo_namespace: chebi_ontology
has_related_synonym: [O3SOOSO3](2-)
has_related_synonym: [S2O8](2-)
id: CHEBI:29267
in_subset: 3 STAR

oxidonitrate(2.1-) (triplet)
type: Class
subclass of: CHEBI_35196
subclass of: CHEBI_36876
imported from: chebi.owl
formula: NO
inchi: InChI=1S/NO/c1-2/q-1
inchikey: FZRKAZHKEDOPNN-UHFFFAOYSA-N
mass: 30.00614
monoisotopicmass: 29.998
smiles: [N][O-]
database_cross_reference: Gmelin:455
has_exact_synonym: oxidonitrate(2.1-) (triplet)
has_obo_namespace: chebi_ontology
has_related_synonym: NO((2.)-)
id: CHEBI:29272
in_subset: 3 STAR

alkyl sulfate
type: Class
subclass of: organic sulfate
subclass of: sulfuric ester
imported from: chebi.owl
has_alternative_id: CHEBI:13810
has_alternative_id: CHEBI:22325
has_alternative_id: CHEBI:2583
has_obo_namespace: chebi_ontology
has_related_synonym: alkyl sulfates
id: CHEBI:29281
in_subset: 3 STAR

peroxyphosphate
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79387
definition: A trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid.
imported from: chebi.owl
formula: O5P
inchi: InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3
inchikey: MPNNOLHYOHFJKL-UHFFFAOYSA-K
mass: 110.97076
monoisotopicmass: 110.948
smiles: [O-]OP([O-])([O-])=O
database_cross_reference: Gmelin:164368
has_exact_synonym: peroxyphosphate
has_exact_synonym: phosphoroperoxoate
has_exact_synonym: trioxidoperoxidophosphate(3-)
has_obo_namespace: chebi_ontology
has_related_synonym: [PO3(OO)](3-)
has_related_synonym: [PO5](3-)
id: CHEBI:29283
in_subset: 3 STAR

peroxydiphosphate
type: Class
subclass of: CHEBI_33461
imported from: chebi.owl
formula: O8P2
inchi: InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4
inchikey: NUGJFLYPGQISPX-UHFFFAOYSA-J
mass: 189.94272
monoisotopicmass: 189.907
smiles: [O-]P([O-])(=O)OOP([O-])([O-])=O
has_exact_synonym: mu-peroxido-bis(trioxidophosphate)(4-)
has_exact_synonym: peroxydiphosphate
has_obo_namespace: chebi_ontology
has_related_synonym: [O3POOPO3](4-)
has_related_synonym: [P2O8](4-)
id: CHEBI:29285
in_subset: 3 STAR

peroxysulfate(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O5S
inchi: InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2
inchikey: FHHJDRFHHWUPDG-UHFFFAOYSA-L
mass: 112.06300
monoisotopicmass: 111.947
smiles: [O-]OS([O-])(=O)=O
database_cross_reference: CAS:22047-43-4
database_cross_reference: Gmelin:101038
has_exact_synonym: sulfuroperoxoate
has_exact_synonym: trioxidoperoxidosulfate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: [SO3(OO)](2-)
has_related_synonym: [SO5](2-)
has_related_synonym: peroxymonosulfate
has_related_synonym: peroxysulfate
id: CHEBI:29288
in_subset: 3 STAR

nitrooxidanyl
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: NO3
inchi: InChI=1S/NO3/c2-1(3)4
inchikey: YPJKMVATUPSWOH-UHFFFAOYSA-N
mass: 62.00490
monoisotopicmass: 61.988
smiles: [O][N+]([O-])=O
database_cross_reference: CAS:12033-49-7
database_cross_reference: Gmelin:1573
has_exact_synonym: nitrooxidanyl
has_exact_synonym: trioxidonitrogen(.)
has_obo_namespace: chebi_ontology
has_related_synonym: (NO3)(.)
has_related_synonym: O2NO(.)
has_related_synonym: nitrogen trioxide
id: CHEBI:29329
in_subset: 3 STAR

monocarboxylic acid amide
type: Class
subclass of: CHEBI_37622
definition: A carboxamide derived from a monocarboxylic acid.
imported from: chebi.owl
formula: CNOR3
mass: 42.01680
monoisotopicmass: 41.998
smiles: [*]N([*])C([*])=O
has_alternative_id: CHEBI:13211
has_alternative_id: CHEBI:22207
has_alternative_id: CHEBI:25383
has_alternative_id: CHEBI:6977
has_obo_namespace: chebi_ontology
has_related_synonym: monocarboxylic acid amides
id: CHEBI:29347
in_subset: 3 STAR

nitrogen(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33268
imported from: chebi.owl
formula: N
inchi: InChI=1S/N/q+1
inchikey: DELRCXTYJVVNEW-UHFFFAOYSA-N
mass: 14.00674
monoisotopicmass: 14.003
smiles: [N+]
database_cross_reference: CAS:14158-23-7
has_exact_synonym: nitrogen(1+)
has_obo_namespace: chebi_ontology
has_related_synonym: N(+)
has_related_synonym: Nitrogen cation
id: CHEBI:29352
in_subset: 3 STAR

sodium carbonate
type: Class
subclass of: CHEBI_38700
subclass of: CHEBI_46721
imported from: chebi.owl
formula: CNa2O3
inchi: InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
inchikey: CDBYLPFSWZWCQE-UHFFFAOYSA-L
mass: 105.98844
monoisotopicmass: 105.964
smiles: [Na+].[Na+].[O-]C([O-])=O
database_cross_reference: CAS:497-19-8
has_exact_synonym: disodium trioxidocarbonate
has_exact_synonym: sodium carbonate
has_obo_namespace: chebi_ontology
has_related_synonym: Na2CO3
has_related_synonym: Natriumkarbonat
has_related_synonym: disodium carbonate
id: CHEBI:29377
in_subset: 3 STAR

sulfur trioxide
type: Class
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O3S
inchi: InChI=1S/O3S/c1-4(2)3
inchikey: AKEJUJNQAAGONA-UHFFFAOYSA-N
mass: 80.06420
monoisotopicmass: 79.957
smiles: O=S(=O)=O
database_cross_reference: CAS:7446-11-9
database_cross_reference: Gmelin:1448
database_cross_reference: MolBase:44
has_exact_synonym: sulfur trioxide
has_obo_namespace: chebi_ontology
has_related_synonym: SO3
has_related_synonym: [SO3]
has_related_synonym: sulphur trioxide
id: CHEBI:29384
in_subset: 3 STAR

peroxybis(sulfanide)
type: Class
subclass of: inorganic peroxide
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S2
inchi: InChI=1S/H2O2S2/c3-1-2-4/h3-4H/p-2
inchikey: DBNJSZYFWVVQBO-UHFFFAOYSA-L
mass: 96.13080
monoisotopicmass: 95.934
smiles: [S-]OO[S-]
has_exact_synonym: bis(sulfidooxygenate)(O--O)(2-)
has_exact_synonym: dioxidanedithiolate
has_exact_synonym: peroxybis(sulfanide)
has_obo_namespace: chebi_ontology
has_related_synonym: [SOOS](2-)
id: CHEBI:29391
in_subset: 3 STAR

disulfanediolate(2-)
type: Class
subclass of: sulfur molecular entity
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S2
inchi: InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2
inchikey: JARODAOQOSWMRF-UHFFFAOYSA-L
mass: 96.13080
monoisotopicmass: 95.934
smiles: [O-]SS[O-]
database_cross_reference: Gmelin:239573
has_exact_synonym: bis(oxidosulfate)(S--S)(2-)
has_exact_synonym: disulfane-1,2-bis(olate)
has_obo_namespace: chebi_ontology
has_related_synonym: OSSO(2-)
has_related_synonym: [OSSO](2-)
id: CHEBI:29392
in_subset: 3 STAR

trioxidosulfidosulfate(.1-)
type: Class
subclass of: CHEBI_36876
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O3S2
inchi: InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1
inchikey: GKHBLLFZYXKDQJ-UHFFFAOYSA-M
mass: 112.13020
monoisotopicmass: 111.929
smiles: [O]S([S-])(=O)=O
has_exact_synonym: trioxido-1kappa(3)O-disulfate(S--S)(.1-)
has_exact_synonym: trioxidosulfidosulfate(.1-)
has_exact_synonym: trioxidosulfidosulfate(S--S)(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: S2O3(.-)
has_related_synonym: SO3S(.-)
has_related_synonym: [SO3S](.-)
id: CHEBI:29394
in_subset: 3 STAR

tetrathionate(.3-)
type: Class
subclass of: tetrathionate ion
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O6S4
inchi: InChI=1S/H3O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H2,4,5,6)/p-3
inchikey: MIXJPGIRRQPOSD-UHFFFAOYSA-K
mass: 224.25800
monoisotopicmass: 223.858
smiles: [O-][S]([O-])(=O)SSS([O-])(=O)=O
database_cross_reference: Gmelin:464568
has_exact_synonym: bis[(trioxidosulfato)sulfate](S--S)(.3-)
has_obo_namespace: chebi_ontology
has_related_synonym: [O3SSSSO3](.3-)
has_related_synonym: [S4O6](.3-)
id: CHEBI:29404
in_subset: 3 STAR

trioxidosulfate(.1-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_36876
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O3S
inchi: InChI=1S/HO3S/c1-4(2)3/h(H,1,2)/p-1
inchikey: XPRXJFAFJFZWTC-UHFFFAOYSA-M
mass: 80.06420
monoisotopicmass: 79.957
smiles: [O]S([O-])=O
has_exact_synonym: trioxidosulfate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: [SO3](.-)
id: CHEBI:29405
in_subset: 3 STAR

tetraoxidosulfate(.1-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_36876
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O4S
inchi: InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1
inchikey: NIAGBSSWEZDNMT-UHFFFAOYSA-M
mass: 96.06360
monoisotopicmass: 95.952
smiles: [O]S([O-])(=O)=O
database_cross_reference: CAS:12143-45-2
has_exact_synonym: tetraoxidosulfate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: SO4 radical anion
has_related_synonym: [SO4](.-)
id: CHEBI:29406
in_subset: 3 STAR

dioxidonitrate(.2-)
type: Class
subclass of: CHEBI_35196
subclass of: CHEBI_36876
imported from: chebi.owl
formula: NO2
inchi: InChI=1S/H2NO2/c2-1-3/h2-3H/p-2
inchikey: OYMZVIYGRISCFN-UHFFFAOYSA-L
mass: 46.00554
monoisotopicmass: 45.993
smiles: [O-][N][O-]
has_exact_synonym: dioxidonitrate(.2-)
has_obo_namespace: chebi_ontology
has_related_synonym: (NO2)(.2-)
id: CHEBI:29423
in_subset: 3 STAR

dioxidonitrogen(1+)
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: NO2
inchi: InChI=1S/NO2/c2-1-3/q+1
inchikey: OMBRFUXPXNIUCZ-UHFFFAOYSA-N
mass: 46.00554
monoisotopicmass: 45.993
smiles: O=[N+]=O
database_cross_reference: CAS:14522-82-8
has_exact_synonym: dioxidonitrogen(1+)
has_obo_namespace: chebi_ontology
has_related_synonym: (NO2)(+)
has_related_synonym: NO2+
id: CHEBI:29424
in_subset: 3 STAR

carbide(1-)
type: Class
subclass of: CHEBI_33419
subclass of: CHEBI_33429
imported from: chebi.owl
formula: C
inchi: InChI=1S/C/q-1
inchikey: RTNCBHBYULLTCL-UHFFFAOYSA-N
mass: 12.01070
monoisotopicmass: 12.000
smiles: [C-]
has_exact_synonym: carbide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: C(-)
id: CHEBI:29435
in_subset: 3 STAR

2,6-diamino-7-hydroxy-azelaic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: CHEBI_33707
subclass of: CHEBI_35987
subclass of: CHEBI_61355
subclass of: CHEBI_83925
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6.
imported from: chebi.owl
formula: C9H18N2O5
inchi: InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)
inchikey: XMYUTJGBCFJNFF-UHFFFAOYSA-N
mass: 234.24960
monoisotopicmass: 234.122
smiles: NC(CCCC(N)C(O)=O)C(O)CC(O)=O
database_cross_reference: KEGG:C12025
database_cross_reference: Reaxys:1971766
has_exact_synonym: 2,6-Diamino-7-hydroxy-azelaic acid
has_exact_synonym: 2,6-diamino-7-hydroxynonanedioic acid
has_obo_namespace: chebi_ontology
id: CHEBI:29468
in_subset: 3 STAR

3-amino-4-hydroxybenzoic acid
type: Class
subclass of: aminobenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_60005
definition: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3.
imported from: chebi.owl
formula: C7H7NO3
inchi: InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
inchikey: MRBKRZAPGUCWOS-UHFFFAOYSA-N
mass: 153.13540
monoisotopicmass: 153.043
smiles: Nc1cc(ccc1O)C(O)=O
has_alternative_id: CHEBI:491503
database_cross_reference: Beilstein:972238
database_cross_reference: CAS:1571-72-8
database_cross_reference: Gmelin:397035
database_cross_reference: KEGG:C12115
has_exact_synonym: 3-amino-4-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-AHBA
id: CHEBI:29476
in_subset: 3 STAR

5-O-beta-D-mycaminosyltylactone
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5.
imported from: chebi.owl
formula: C31H53NO8
inchi: InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
inchikey: BMKVJAXXBOWJEE-BPFVPZITSA-N
mass: 567.75440
monoisotopicmass: 567.377
database_cross_reference: CAS:81661-90-7
database_cross_reference: KEGG:C12001
database_cross_reference: PMID:7126228
database_cross_reference: Patent:WO2005054265
database_cross_reference: Reaxys:6454572
has_exact_synonym: (4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
has_exact_synonym: 5-O-beta-D-Mycaminosyltylactone
has_obo_namespace: chebi_ontology
has_related_synonym: 20-deoxo-23-deoxy-5-O-(3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl)-tylonolide
has_related_synonym: 5-Mcpt
has_related_synonym: 5-O-Mycaminosylprotylonolide
id: CHEBI:29491
in_subset: 3 STAR

A47934
type: Class
subclass of: heterodetic cyclic peptide
subclass of: peptide antibiotic
subclass of: polyphenol
subclass of: CHEBI_36683
subclass of: CHEBI_37407
subclass of: CHEBI_37919
definition: A cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis.
imported from: chebi.owl
formula: C58H44Cl3N7O21S
inchikey: HRGFAEUWEMDRRZ-RIZHWKQXSA-N
mass: 1313.42800
monoisotopicmass: 1311.138
database_cross_reference: CAS:90039-80-8
database_cross_reference: KEGG:C12016
database_cross_reference: KNApSAcK:C00017818
database_cross_reference: MetaCyc:CPD-15750
database_cross_reference: PMID:12060705
database_cross_reference: PMID:17329243
database_cross_reference: PMID:17884639
database_cross_reference: PMID:3124730
database_cross_reference: PMID:3793622
database_cross_reference: Patent:EP0100605
database_cross_reference: Patent:US4462942
database_cross_reference: Patent:US4537879
database_cross_reference: Patent:US4659660
database_cross_reference: Patent:US4880735
has_exact_synonym: (1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2(3,6).2(14,17).2(19,34).1(8,12).1(23,27).1(29,33).1(41,45).0(10,37).0(46,51)]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
has_exact_synonym: A47934
has_obo_namespace: chebi_ontology
has_related_synonym: A-47934 Antibiotic
has_related_synonym: Antibiotic A 47934
id: CHEBI:29505
in_subset: 3 STAR

3-amino-5-hydroxybenzoic acid
type: Class
subclass of: aminobenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_71959
definition: A monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4.
imported from: chebi.owl
formula: C7H7NO3
inchi: InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
inchikey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
mass: 153.13540
monoisotopicmass: 153.043
smiles: Nc1cc(O)cc(c1)C(O)=O
database_cross_reference: CAS:76045-71-1
database_cross_reference: KEGG:C12107
database_cross_reference: MetaCyc:CPD-10231
database_cross_reference: PMID:11278540
database_cross_reference: PMID:12207505
database_cross_reference: PMID:1672686
database_cross_reference: PMID:19161340
database_cross_reference: PMID:21081954
database_cross_reference: PMID:22193711
database_cross_reference: Reaxys:3030568
has_exact_synonym: 3-Amino-5-hydroxybenzoic acid
has_exact_synonym: 3-amino-5-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-Ahba
has_related_synonym: AHBA
id: CHEBI:29507
in_subset: 3 STAR

azithromycin
type: Class
subclass of: macrolide antibiotic
definition: A macrolide antibiotic useful for the treatment of bacterial infections.
imported from: chebi.owl
formula: C38H72N2O12
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
inchikey: MQTOSJVFKKJCRP-BICOPXKESA-N
mass: 748.98450
monoisotopicmass: 748.509
has_alternative_id: CHEBI:46596
database_cross_reference: Beilstein:5387583
database_cross_reference: CAS:83905-01-5
database_cross_reference: DrugBank:DB00207
database_cross_reference: Drug_Central:276
database_cross_reference: HMDB:HMDB0014352
database_cross_reference: KEGG:C06838
database_cross_reference: KEGG:D07486
database_cross_reference: LINCS:LSM-5821
database_cross_reference: PDBeChem:ZIT
database_cross_reference: PMID:15143799
database_cross_reference: PMID:18253999
database_cross_reference: Patent:BE892357
database_cross_reference: Patent:US4517359
database_cross_reference: Reaxys:5387583
database_cross_reference: Reaxys:8820027
database_cross_reference: Wikipedia:Azithromycin
has_exact_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
has_obo_namespace: chebi_ontology
has_related_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
has_related_synonym: Azenil
has_related_synonym: Azifast
has_related_synonym: Azigram
has_related_synonym: Azimakrol
has_related_synonym: Azitromin
has_related_synonym: Hemomycin
has_related_synonym: Zithromax
has_related_synonym: Zmax
has_related_synonym: azithromycine
has_related_synonym: azithromycinum
has_related_synonym: azitromicina
id: CHEBI:2955
in_subset: 3 STAR

azlocillin
type: Class
subclass of: penicillin
subclass of: CHEBI_72588
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_51863
definition: A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae.
imported from: chebi.owl
formula: C20H23N5O6S
inchi: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1
inchikey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
mass: 461.49200
monoisotopicmass: 461.137
has_alternative_id: CHEBI:63225
database_cross_reference: Beilstein:5785146
database_cross_reference: CAS:37091-66-0
database_cross_reference: DrugBank:DB01061
database_cross_reference: Drug_Central:277
database_cross_reference: KEGG:C06839
database_cross_reference: KEGG:D02339
database_cross_reference: LINCS:LSM-15179
database_cross_reference: PMID:11036013
database_cross_reference: PMID:11397088
database_cross_reference: PMID:19292999
database_cross_reference: PMID:20363776
database_cross_reference: PMID:2068466
database_cross_reference: PMID:21219695
database_cross_reference: PMID:21360610
database_cross_reference: PMID:21883661
database_cross_reference: PMID:6212725
database_cross_reference: PMID:6231603
database_cross_reference: PMID:6289737
database_cross_reference: PMID:6810286
database_cross_reference: Patent:CN101585844
database_cross_reference: Patent:FR2100682
database_cross_reference: Patent:US3933795
database_cross_reference: Reaxys:5785146
database_cross_reference: Wikipedia:Azlocillin
has_exact_synonym: 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
has_related_synonym: azlocilina
has_related_synonym: azlocillin
has_related_synonym: azlocilline
has_related_synonym: azlocillinum
id: CHEBI:2956
in_subset: 3 STAR

DMG-MINO
type: Class
subclass of: tetracyclines
imported from: chebi.owl
formula: C27H35N5O8
inchi: InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1
inchikey: CTFJMTPWQZXWGH-ISIOAQNYSA-N
mass: 557.597
monoisotopicmass: 557.249
database_cross_reference: CAS:151922-16-6
database_cross_reference: KEGG:C12011
has_exact_synonym: DMG-MINO
has_obo_namespace: chebi_ontology
has_related_synonym: 9-(N,N-Dimethylglycylamido)minocycline
id: CHEBI:29569
in_subset: 2 STAR

demethyllactenocin
type: Class
subclass of: aldehyde
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
definition: A macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and beta-D-mycaminosyl residues attached to two of its hydroxy groups..
imported from: chebi.owl
formula: C37H61NO14
inchi: InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1
inchikey: QZCOVMJUGCBXHV-AVCFMDPFSA-N
mass: 743.87850
monoisotopicmass: 743.409
database_cross_reference: KEGG:C12003
database_cross_reference: MetaCyc:CPD-15943
database_cross_reference: PMID:3170602
has_exact_synonym: Demethyllactenocin
has_exact_synonym: [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
has_obo_namespace: chebi_ontology
id: CHEBI:29572
in_subset: 3 STAR

MK826
type: Class
subclass of: CHEBI_46633
imported from: chebi.owl
formula: C21H23N3O7S2
inchikey: WQQHQJCEAFGLEA-UHFFFAOYSA-N
mass: 493.556
monoisotopicmass: 493.098
database_cross_reference: KEGG:C12017
has_exact_synonym: MK826
has_obo_namespace: chebi_ontology
id: CHEBI:29621
in_subset: 2 STAR

methymycin
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae.
imported from: chebi.owl
formula: C25H43NO7
inchi: InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
inchikey: HUKYPYXOBINMND-HYUJHOPRSA-N
mass: 469.61140
monoisotopicmass: 469.304
database_cross_reference: CAS:497-72-3
database_cross_reference: KEGG:C11996
database_cross_reference: LIPID_MAPS_instance:LMPK04000037
database_cross_reference: MetaCyc:CPD-13832
database_cross_reference: PDBeChem:MT9
database_cross_reference: PMID:10421766
database_cross_reference: PMID:10713461
database_cross_reference: PMID:11720530
database_cross_reference: PMID:14674753
database_cross_reference: PMID:19830295
database_cross_reference: PMID:20695498
database_cross_reference: PMID:23866020
database_cross_reference: PMID:24542881
database_cross_reference: PMID:24543211
database_cross_reference: PMID:24543216
database_cross_reference: PMID:5439233
database_cross_reference: PMID:5439234
database_cross_reference: PMID:9831532
database_cross_reference: PMID:9873687
database_cross_reference: Patent:EP1090125
database_cross_reference: Patent:US2003073824
database_cross_reference: Patent:WO0000620
database_cross_reference: Reaxys:61348
has_exact_synonym: (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
has_obo_namespace: chebi_ontology
id: CHEBI:29630
in_subset: 3 STAR

BO 2727
type: Class
subclass of: CHEBI_46633
imported from: chebi.owl
formula: C18H29N3O5S.HCl.H2O
formula: C18H32ClN3O6S
inchikey: FNSICOGCVDQJPU-XQVNCDRMSA-N
mass: 453.983
monoisotopicmass: 453.170
database_cross_reference: CAS:149882-71-3
database_cross_reference: KEGG:D01058
has_exact_synonym: BO 2727
has_obo_namespace: chebi_ontology
id: CHEBI:2964
in_subset: 2 STAR

narbomycin
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae.
imported from: chebi.owl
formula: C28H47NO7
inchi: InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1
inchikey: OXFYAOOMMKGGAI-JLTOUBQASA-N
mass: 509.67530
monoisotopicmass: 509.335
has_alternative_id: CHEBI:44624
database_cross_reference: CAS:6036-25-5
database_cross_reference: KEGG:C11998
database_cross_reference: MetaCyc:CPD-13834
database_cross_reference: PDBeChem:NRB
database_cross_reference: PMID:1133401
database_cross_reference: PMID:12089557
database_cross_reference: PMID:20695498
database_cross_reference: PMID:21959378
database_cross_reference: PMID:22168449
database_cross_reference: PMID:5439233
database_cross_reference: PMID:9778370
database_cross_reference: PMID:9831532
database_cross_reference: Patent:US2006234958
database_cross_reference: Patent:US6303767
database_cross_reference: Reaxys:65732
has_exact_synonym: (3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
has_exact_synonym: Narbomycin
has_obo_namespace: chebi_ontology
has_related_synonym: 12-Deoxypicromycin
id: CHEBI:29649
in_subset: 3 STAR

neomethymycin
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae.
imported from: chebi.owl
formula: C25H43NO7
inchi: InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1
inchikey: UEIVQYHYALXCBD-OTUJEKPESA-N
mass: 469.61140
monoisotopicmass: 469.304
database_cross_reference: CAS:497-73-4
database_cross_reference: KEGG:C11995
database_cross_reference: LIPID_MAPS_instance:LMPK04000036
database_cross_reference: MetaCyc:CPD-13833
database_cross_reference: PMID:11720530
database_cross_reference: PMID:20695498
database_cross_reference: PMID:23866020
database_cross_reference: PMID:5439233
database_cross_reference: PMID:9831532
database_cross_reference: PMID:9873687
database_cross_reference: Reaxys:1334300
has_exact_synonym: (3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
has_obo_namespace: chebi_ontology
id: CHEBI:29656
in_subset: 3 STAR

pikromycin
type: Class
subclass of: macrolide antibiotic
subclass of: CHEBI_51689
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A macrolide antibiotic that is biosynthesised by Streptomyces venezuelae.
imported from: chebi.owl
formula: C28H47NO8
inchi: InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1
inchikey: UZQBOFAUUTZOQE-VSLWXVDYSA-N
mass: 525.67470
monoisotopicmass: 525.330
database_cross_reference: CAS:19721-56-3
database_cross_reference: KEGG:C11999
database_cross_reference: KNApSAcK:C00018659
database_cross_reference: LIPID_MAPS_instance:LMPK04000038
database_cross_reference: MetaCyc:CPD-13835
database_cross_reference: PMID:10421766
database_cross_reference: PMID:10713461
database_cross_reference: PMID:12733905
database_cross_reference: PMID:14531700
database_cross_reference: PMID:15530995
database_cross_reference: PMID:16249083
database_cross_reference: PMID:16724858
database_cross_reference: PMID:17168607
database_cross_reference: PMID:18421418
database_cross_reference: PMID:22168449
database_cross_reference: PMID:23866020
database_cross_reference: PMID:9873687
database_cross_reference: Patent:US2006234958
database_cross_reference: Reaxys:67880
database_cross_reference: Wikipedia:Pikromycin
has_exact_synonym: (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
has_exact_synonym: Pikromycin
has_obo_namespace: chebi_ontology
has_related_synonym: Albomycetin
has_related_synonym: Amaromycin
has_related_synonym: Antibiotic B 62169A
has_related_synonym: Picromycin
id: CHEBI:29665
in_subset: 3 STAR

rifamycin SV
type: Class
subclass of: lactam
subclass of: polyphenol
subclass of: rifamycins
subclass of: CHEBI_38163
subclass of: CHEBI_47622
subclass of: CHEBI_51026
subclass of: CHEBI_59779
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A member of the class of rifamycins that exhibits antibiotic and antitubercular properties.
imported from: chebi.owl
formula: C37H47NO12
inchi: InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
inchikey: HJYYPODYNSCCOU-ODRIEIDWSA-N
mass: 697.76860
monoisotopicmass: 697.310
database_cross_reference: CAS:6998-60-3
database_cross_reference: Drug_Central:4817
database_cross_reference: KEGG:C12044
database_cross_reference: KEGG:D02549
database_cross_reference: LIPID_MAPS_instance:LMPK05000005
database_cross_reference: MetaCyc:CPD-10236
database_cross_reference: PMID:25256628
database_cross_reference: Reaxys:5401012
has_exact_synonym: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
has_exact_synonym: Rifamycin SV
has_obo_namespace: chebi_ontology
has_related_synonym: Rifamycin
has_related_synonym: Rifocin
has_related_synonym: Rifocyn
has_related_synonym: rifamicina
has_related_synonym: rifamycin
has_related_synonym: rifamycine
has_related_synonym: rifamycinum
id: CHEBI:29673
in_subset: 3 STAR

SM-17466
type: Class
subclass of: CHEBI_46633
imported from: chebi.owl
formula: C20H21N4O5S2
inchikey: RRTBMNWYYYTAEH-XEQNPHJVSA-O
mass: 461.537
monoisotopicmass: 461.095
database_cross_reference: KEGG:C12018
has_exact_synonym: SM-17466
has_obo_namespace: chebi_ontology
id: CHEBI:29675
in_subset: 2 STAR

sodium arsenite
type: Class
subclass of: arsenic molecular entity
subclass of: CHEBI_38702
subclass of: Restriction
  on property: has role
  some values from: CHEBI_35718
definition: An inoganic sodium salt with formula with formula NaAsO2.
imported from: chebi.owl
formula: AsNaO2
inchi: InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
inchikey: PTLRDCMBXHILCL-UHFFFAOYSA-M
mass: 129.91020
monoisotopicmass: 129.901
smiles: [Na+].[O-][As]=O
database_cross_reference: CAS:7784-46-5
database_cross_reference: KEGG:C11906
database_cross_reference: MetaCyc:CPD0-1496
database_cross_reference: PMID:17070520
database_cross_reference: PMID:19131511
database_cross_reference: PMID:20423156
database_cross_reference: PMID:20598115
database_cross_reference: PMID:23194016
database_cross_reference: PMID:23694735
database_cross_reference: PMID:24004876
database_cross_reference: PMID:24100277
database_cross_reference: PMID:24519527
database_cross_reference: PMID:9580875
database_cross_reference: PMID:9649501
database_cross_reference: Reaxys:14201303
database_cross_reference: Reaxys:16472677
database_cross_reference: Wikipedia:Sodium_arsenite
has_exact_synonym: Sodium arsenite
has_exact_synonym: catena-poly[(oxidoarsenate-mu-oxido)]sodium
has_obo_namespace: chebi_ontology
has_related_synonym: (NaAsO2)n
has_related_synonym: Na(+)n-(-As(O(-))O-)-n
has_related_synonym: NaAsO2
has_related_synonym: Sodium dioxoarsenate
has_related_synonym: sodium meta-arsenite
has_related_synonym: sodium metaarsenite
id: CHEBI:29678
in_subset: 3 STAR

bacampicillin
type: Class
subclass of: CHEBI_51212
subclass of: Restriction
  on property: has functional parent
  some values from: ampicillin
definition: A penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin.
imported from: chebi.owl
formula: C21H27N3O7S
inchi: InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
inchikey: PFOLLRNADZZWEX-FFGRCDKISA-N
mass: 465.52110
monoisotopicmass: 465.157
database_cross_reference: Beilstein:5784318
database_cross_reference: CAS:50972-17-3
database_cross_reference: DrugBank:DB01602
database_cross_reference: Drug_Central:280
database_cross_reference: HMDB:HMDB0015540
database_cross_reference: KEGG:C08122
database_cross_reference: KEGG:D07487
database_cross_reference: PMID:1211909
database_cross_reference: PMID:464583
database_cross_reference: PMID:7012993
database_cross_reference: PMID:7012998
database_cross_reference: PMID:9131470
database_cross_reference: Patent:DE2144457
database_cross_reference: Patent:US3873521
database_cross_reference: Patent:US3939270
database_cross_reference: Reaxys:5784318
database_cross_reference: Wikipedia:Bacampicillin
has_exact_synonym: 1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: 1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate
has_related_synonym: 1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
has_related_synonym: bacampicilina
has_related_synonym: bacampicillin
has_related_synonym: bacampicilline
has_related_synonym: bacampicillinum
id: CHEBI:2968
in_subset: 3 STAR

3,4-dimethoxybenzoic acid
type: Class
subclass of: benzoic acids
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: benzoic acid
definition: A member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3.
imported from: chebi.owl
formula: C9H10O4
inchi: InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
inchikey: DAUAQNGYDSHRET-UHFFFAOYSA-N
mass: 182.17330
monoisotopicmass: 182.058
smiles: COc1ccc(cc1OC)C(O)=O
database_cross_reference: Beilstein:518285
database_cross_reference: CAS:93-07-2
database_cross_reference: Gmelin:1007934
database_cross_reference: HMDB:HMDB0059763
database_cross_reference: LINCS:LSM-19990
database_cross_reference: PMID:22426778
database_cross_reference: PMID:23666007
database_cross_reference: PMID:23753470
database_cross_reference: PMID:25034806
database_cross_reference: PMID:3377143
database_cross_reference: PMID:8911701
database_cross_reference: Reaxys:518285
has_exact_synonym: 3,4-Dimethoxybenzoic acid
has_exact_synonym: 3,4-dimethoxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4-Dimethylprotocatechuic acid
has_related_synonym: Dimethylprotocatechuic acid
has_related_synonym: Veratric acid
has_related_synonym: Veratrumenoic acid
has_related_synonym: Veratrylic acid
id: CHEBI:296881
in_subset: 3 STAR

tyrocidine A
type: Class
subclass of: homodetic cyclic peptide
subclass of: peptide antibiotic
subclass of: CHEBI_51026
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
definition: A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail.
imported from: chebi.owl
formula: C66H87N13O13
inchi: InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1
inchikey: GSXRBRIWJGAPDU-BBVRJQLQSA-N
mass: 1270.47630
monoisotopicmass: 1269.655
database_cross_reference: CAS:8011-61-8
database_cross_reference: KEGG:C12041
database_cross_reference: PMID:4320358
database_cross_reference: PMID:5900549
database_cross_reference: Reaxys:505927
has_exact_synonym: cyclo(L-asparaginyl-L-glutaminyl-L-tyrosyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-phenylalanyl-D-phenylalanyl)
has_obo_namespace: chebi_ontology
has_related_synonym: TrcA
has_related_synonym: cyclo-(D-Phe-Pro-Phe-D-Phe-Asn-Gln-Tyr-Val-Orn-Leu)
has_related_synonym: cyclo-(D-PheProPhe-D-PheAsnGlnTyrValOrnLeu)
id: CHEBI:29701
in_subset: 3 STAR

10-deoxymethymycin
type: Class
subclass of: glycoside
subclass of: macrolide antibiotic
subclass of: CHEBI_63367
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide.
imported from: chebi.owl
formula: C25H43NO6
inchi: InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1
inchikey: DZGHWPQKGWXOHD-NHLONWFASA-N
mass: 453.61200
monoisotopicmass: 453.309
database_cross_reference: CAS:11091-33-1
database_cross_reference: KEGG:C11994
database_cross_reference: LIPID_MAPS_instance:LMPK04000035
database_cross_reference: PMID:17049185
database_cross_reference: PMID:18548476
database_cross_reference: PMID:20695498
database_cross_reference: Reaxys:8085280
has_exact_synonym: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Antibiotic YC 17
has_related_synonym: YC-17
id: CHEBI:29706
in_subset: 3 STAR

ferulate
type: Class
subclass of: CHEBI_35757
definition: A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid.
imported from: chebi.owl
formula: C10H9O4
inchi: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+
inchikey: KSEBMYQBYZTDHS-HWKANZROSA-M
mass: 193.17606
monoisotopicmass: 193.050
smiles: COc1cc(\C=C\C([O-])=O)ccc1O
has_alternative_id: CHEBI:11848
has_alternative_id: CHEBI:14259
has_alternative_id: CHEBI:24029
database_cross_reference: MetaCyc:FERULIC-ACID
has_exact_synonym: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
has_exact_synonym: ferulate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-methoxy-4-hydroxy-trans-cinnamate
id: CHEBI:29749
in_subset: 3 STAR

3-(indol-3-yl)pyruvic acid
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: CHEBI_35910
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32816
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 3-(indol-3-yl)pyruvate
definition: A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum
imported from: chebi.owl
formula: C11H9NO3
inchi: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
inchikey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
mass: 203.19410
monoisotopicmass: 203.058
smiles: OC(=O)C(=O)Cc1c[nH]c2ccccc12
has_alternative_id: CHEBI:24817
has_alternative_id: CHEBI:39967
has_alternative_id: CHEBI:5917
database_cross_reference: CAS:392-12-1
database_cross_reference: ECMDB:ECMDB21543
database_cross_reference: HMDB:HMDB0060484
database_cross_reference: KEGG:C00331
database_cross_reference: KNApSAcK:C00007571
database_cross_reference: PDBeChem:3IO
database_cross_reference: PMID:12902239
database_cross_reference: PMID:24445491
database_cross_reference: PMID:25036485
database_cross_reference: Reaxys:172966
database_cross_reference: YMDB:YMDB00169
has_exact_synonym: 3-(1H-indol-3-yl)-2-oxopropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Indolepyruvic acid
has_related_synonym: indole-3-pyruvic acid
id: CHEBI:29750
in_subset: 3 STAR

dioxohydrazine
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O2
inchi: InChI=1S/N2O2/c3-1-2-4
inchikey: AZLYZRGJCVQKKK-UHFFFAOYSA-N
mass: 60.01228
monoisotopicmass: 59.996
smiles: O=NN=O
database_cross_reference: Gmelin:1035
has_exact_synonym: bis(oxidonitrogen)(N--N)
has_exact_synonym: dioxohydrazine
has_obo_namespace: chebi_ontology
has_related_synonym: ONNO
id: CHEBI:29797
in_subset: 3 STAR

bis(oxidonitrate)(N--N)(.1-)
type: Class
subclass of: CHEBI_35196
subclass of: CHEBI_36876
imported from: chebi.owl
formula: N2O2
inchi: InChI=1S/HN2O2/c3-1-2-4/h(H,1,4)/p-1
inchikey: GFYHTGJRIKYNIP-UHFFFAOYSA-M
mass: 60.01228
monoisotopicmass: 59.996
smiles: [O-][N]N=O
has_exact_synonym: bis(oxidonitrate)(N--N)(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: (NO)2(.-)
id: CHEBI:29798
in_subset: 3 STAR

dinitrogen trioxide
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O3
inchi: InChI=1S/N2O3/c3-1-2(4)5
inchikey: LZDSILRDTDCIQT-UHFFFAOYSA-N
mass: 76.01160
monoisotopicmass: 75.991
smiles: [O-][N+](=O)N=O
database_cross_reference: CAS:10544-73-7
has_exact_synonym: Dinitrogen trioxide
has_exact_synonym: trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)
has_obo_namespace: chebi_ontology
has_related_synonym: O2NNO
id: CHEBI:29799
in_subset: 3 STAR

mu-oxidobis(oxidonitrogen)
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O3
inchi: InChI=1S/N2O3/c3-1-5-2-4
inchikey: SEOYNUHKXVGWFU-UHFFFAOYSA-N
mass: 76.01168
monoisotopicmass: 75.991
smiles: O=NON=O
database_cross_reference: CAS:122413-35-8
has_exact_synonym: dinitrosooxidane
has_exact_synonym: mu-oxidobis(oxidonitrogen)
has_obo_namespace: chebi_ontology
has_related_synonym: O=N-O-N=O
has_related_synonym: ONONO
id: CHEBI:29800
in_subset: 3 STAR

trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O3
inchi: InChI=1S/N2O3/c3-1-2(4)5/q-2
inchikey: NDJGQNJPALSQEN-UHFFFAOYSA-N
mass: 76.01168
monoisotopicmass: 75.991
smiles: [O-]N([O-])N=O
has_exact_synonym: trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: N2O3(2-)
has_related_synonym: [O2NNO](2-)
id: CHEBI:29801
in_subset: 3 STAR

dinitrogen pentaoxide
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O5
inchi: InChI=1S/N2O5/c3-1(4)7-2(5)6
inchikey: ZWWCURLKEXEFQT-UHFFFAOYSA-N
mass: 108.01040
monoisotopicmass: 107.981
smiles: [O-][N+](=O)O[N+]([O-])=O
database_cross_reference: CAS:10102-03-1
database_cross_reference: Gmelin:2466
has_exact_synonym: dinitrogen pentaoxide
has_exact_synonym: dinitrooxidane
has_exact_synonym: mu-oxido-bis(dioxidonitrogen)
has_obo_namespace: chebi_ontology
has_related_synonym: Distickstoffpentoxid
has_related_synonym: O2NONO2
has_related_synonym: Salpetersaeureanhydrid
has_related_synonym: dinitrogen pentoxide
id: CHEBI:29802
in_subset: 3 STAR

dinitrogen tetraoxide
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O4
inchi: InChI=1S/N2O4/c3-1(4)2(5)6
inchikey: WFPZPJSADLPSON-UHFFFAOYSA-N
mass: 92.01100
monoisotopicmass: 91.986
smiles: [O-][N+](=O)[N+]([O-])=O
database_cross_reference: CAS:10544-72-6
database_cross_reference: Gmelin:2249
database_cross_reference: MolBase:940
has_exact_synonym: bis(dioxidonitrogen)(N--N)
has_obo_namespace: chebi_ontology
has_related_synonym: Distickstofftetroxid
has_related_synonym: O2NNO2
has_related_synonym: [N(NO2)O2]
has_related_synonym: dinitrogen tetroxide
has_related_synonym: nitrogen tetroxide
id: CHEBI:29803
in_subset: 3 STAR

1,2-dinitrosodioxidane
type: Class
subclass of: CHEBI_35196
imported from: chebi.owl
formula: N2O4
inchi: InChI=1S/N2O4/c3-1-5-6-2-4
inchikey: XTVRPSBYSGATQQ-UHFFFAOYSA-N
mass: 92.01108
monoisotopicmass: 91.986
smiles: O=NOON=O
has_exact_synonym: 1,2-dinitrosodioxidane
has_exact_synonym: 2,5-diazy-1,3,4,6-tetraoxy[6]catena
has_exact_synonym: bis(nitrosyl-kappaN-oxygen)(O--O)
has_obo_namespace: chebi_ontology
has_related_synonym: ONOONO
id: CHEBI:29804
in_subset: 3 STAR

glycolate
type: Class
subclass of: CHEBI_36059
subclass of: Restriction
  on property: has functional parent
  some values from: acetate
definition: A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated.
imported from: chebi.owl
formula: C2H3O3
inchi: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1
inchikey: AEMRFAOFKBGASW-UHFFFAOYSA-M
mass: 75.04342
monoisotopicmass: 75.008
smiles: OCC([O-])=O
has_alternative_id: CHEBI:14348
has_alternative_id: CHEBI:24388
database_cross_reference: CAS:666-14-8
database_cross_reference: DrugBank:DB03085
database_cross_reference: KEGG:C00160
database_cross_reference: MetaCyc:GLYCOLLATE
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22093610
database_cross_reference: PMID:22207577
database_cross_reference: PMID:22268146
database_cross_reference: PMID:22327578
database_cross_reference: PMID:22394389
database_cross_reference: PMID:22446032
database_cross_reference: Reaxys:3903689
database_cross_reference: UM-BBD_compID:c0008
has_exact_synonym: glycolate
has_exact_synonym: hydroxyacetate
has_obo_namespace: chebi_ontology
id: CHEBI:29805
in_subset: 3 STAR

fumarate(2-)
type: Class
subclass of: CHEBI_36180
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_37154
definition: A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-)
imported from: chebi.owl
formula: C4H2O4
inchi: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
inchikey: VZCYOOQTPOCHFL-OWOJBTEDSA-L
mass: 114.05628
monoisotopicmass: 113.995
smiles: [O-]C(=O)\C=C\C([O-])=O
has_alternative_id: CHEBI:14284
has_alternative_id: CHEBI:24122
has_alternative_id: CHEBI:42511
database_cross_reference: Beilstein:1861276
database_cross_reference: CAS:142-42-7
database_cross_reference: DrugBank:DB01677
database_cross_reference: Gmelin:325288
database_cross_reference: KEGG:C00122
database_cross_reference: MetaCyc:FUM
database_cross_reference: PDBeChem:FMR
database_cross_reference: PMID:15618158
database_cross_reference: PMID:16857679
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22052553
database_cross_reference: PMID:22405071
database_cross_reference: Reaxys:1861276
database_cross_reference: UM-BBD_compID:c0111
has_exact_synonym: (2E)-but-2-enedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (2E)-but-2-enedioate
has_related_synonym: (E)-2-butenedioic acid, ion(2-)
has_related_synonym: FUMARATE
has_related_synonym: fumarate
id: CHEBI:29806
in_subset: 3 STAR

dioxidosulfate(.1-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_36876
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S
inchi: InChI=1S/HO2S/c1-3-2/h1H/p-1
inchikey: DOUHZFSGSXMPIE-UHFFFAOYSA-M
mass: 64.06480
monoisotopicmass: 63.962
smiles: [O]S[O-]
database_cross_reference: CAS:12143-17-8
database_cross_reference: Gmelin:25462
has_exact_synonym: dioxidosulfate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: SO2(.-)
has_related_synonym: [SO2](.-)
id: CHEBI:29820
in_subset: 3 STAR

dioxidosulfate(2-)
type: Class
subclass of: CHEBI_33482
subclass of: CHEBI_48154
imported from: chebi.owl
formula: O2S
inchi: InChI=1S/H2O2S/c1-3-2/h1-2H/p-2
inchikey: HRKQOINLCJTGBK-UHFFFAOYSA-L
mass: 64.06480
monoisotopicmass: 63.962
smiles: [O-]S[O-]
database_cross_reference: Gmelin:164037
has_exact_synonym: dioxidosulfate(2-)
has_exact_synonym: sulfanediolate
has_obo_namespace: chebi_ontology
has_related_synonym: SO2(2-)
has_related_synonym: [SO2](2-)
id: CHEBI:29821
in_subset: 3 STAR

oxidosulfur(.1+)
type: Class
subclass of: CHEBI_36879
subclass of: CHEBI_48154
imported from: chebi.owl
formula: OS
inchi: InChI=1S/OS/c1-2/q+1
inchikey: CYYOEZLVUNBAAF-UHFFFAOYSA-N
mass: 48.06540
monoisotopicmass: 47.967
smiles: O=[S+]
database_cross_reference: Gmelin:667
has_exact_synonym: oxidosulfur(.1+)
has_obo_namespace: chebi_ontology
has_related_synonym: SO(.+)
id: CHEBI:29823
in_subset: 3 STAR

oxidosulfate(.1-)
type: Class
subclass of: CHEBI_36876
subclass of: CHEBI_48154
imported from: chebi.owl
formula: OS
inchi: InChI=1S/HOS/c1-2/h2H/p-1
inchikey: CKIBMZIMKMUBPA-UHFFFAOYSA-M
mass: 48.06540
monoisotopicmass: 47.967
smiles: [O][S-]
database_cross_reference: Gmelin:430198
has_exact_synonym: oxidosulfate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: SO(.-)
has_related_synonym: [SO](.-)
id: CHEBI:29824
in_subset: 3 STAR

sulfur(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33411
imported from: chebi.owl
formula: S
inchi: InChI=1S/S/q+1
inchikey: NKARKLBRYYSBBM-UHFFFAOYSA-N
mass: 32.06600
monoisotopicmass: 31.972
smiles: [S+]
database_cross_reference: CAS:14701-12-3
has_exact_synonym: sulfur(1+)
has_obo_namespace: chebi_ontology
has_related_synonym: S(+)
has_related_synonym: Sulfur cation
id: CHEBI:29832
in_subset: 3 STAR

mannitol
type: Class
subclass of: hexitol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants.
imported from: chebi.owl
formula: C6H14O6
has_alternative_id: CHEBI:14574
has_alternative_id: CHEBI:25163
database_cross_reference: PMID:24269997
database_cross_reference: PMID:24323504
database_cross_reference: PMID:24374122
database_cross_reference: PMID:24861101
database_cross_reference: Wikipedia:Mannitol
has_exact_synonym: mannitol
has_obo_namespace: chebi_ontology
id: CHEBI:29864
in_subset: 3 STAR

arsenite(3-)
type: Class
subclass of: arsenite ion
subclass of: inorganic anion
subclass of: Restriction
  on property: is conjugate base of
  some values from: arsenite(2-)
definition: An arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid.
imported from: chebi.owl
formula: AsO3
inchi: InChI=1S/AsO3/c2-1(3)4/q-3
inchikey: OWTFKEBRIAXSMO-UHFFFAOYSA-N
mass: 122.91980
monoisotopicmass: 122.906
smiles: [O-][As]([O-])[O-]
has_alternative_id: CHEBI:13857
has_alternative_id: CHEBI:2846
database_cross_reference: CAS:15502-74-6
database_cross_reference: Gmelin:25868
database_cross_reference: KEGG:C06697
database_cross_reference: PDBeChem:AST
has_exact_synonym: arsenite
has_exact_synonym: arsorite
has_exact_synonym: trioxidoarsenate(3-)
has_exact_synonym: trioxoarsenate(3-)
has_exact_synonym: trioxoarsenate(III)
has_obo_namespace: chebi_ontology
has_related_synonym: ARSENITE
has_related_synonym: Arsenite
has_related_synonym: AsO3(3-)
has_related_synonym: [AsO3](3-)
id: CHEBI:29866
in_subset: 3 STAR

hydroxidotrioxidophosphate(.1-)
type: Class
subclass of: CHEBI_35780
subclass of: CHEBI_36876
subclass of: CHEBI_79389
subclass of: Restriction
  on property: is conjugate acid of
  some values from: tetraoxidophosphate(.2-)
imported from: chebi.owl
formula: HO4P
inchi: InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1
inchikey: FPENSXCWDDOFJI-UHFFFAOYSA-M
mass: 95.97930
monoisotopicmass: 95.961
smiles: [H]OP([O])([O-])=O
has_exact_synonym: hydroxidotrioxidophosphate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: HOPO3(.-)
has_related_synonym: [PO3(OH)](.-)
id: CHEBI:29925
in_subset: 3 STAR

hydroxidooxidophosphate(.1-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_36876
subclass of: CHEBI_79389
imported from: chebi.owl
formula: HO2P
inchi: InChI=1S/HO2P/c1-3-2/h1H/q-1
inchikey: JHBPWUCJNTURSK-UHFFFAOYSA-N
mass: 63.98050
monoisotopicmass: 63.971
smiles: O[P][O-]
database_cross_reference: Gmelin:2220649
has_exact_synonym: hydroxidooxidophosphate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: HOPO(.-)
has_related_synonym: [PO(OH)](.-)
id: CHEBI:29926
in_subset: 3 STAR

hydroxidodioxidophosphate(.1-)
type: Class
subclass of: phosphite ion
subclass of: CHEBI_36876
subclass of: CHEBI_79389
imported from: chebi.owl
formula: HO3P
inchi: InChI=1S/HO3P/c1-4(2)3/h1H/q-1
inchikey: AWXVWTQBRAAURA-UHFFFAOYSA-N
mass: 79.97990
monoisotopicmass: 79.966
smiles: [H]OP([O])[O-]
has_exact_synonym: hydroxidodioxidophosphate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: HOPO2(.-)
has_related_synonym: [PO2(OH)](.-)
id: CHEBI:29927
in_subset: 3 STAR

(dioxido)hydroxidodioxidophosphate(.1-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_36876
subclass of: CHEBI_79389
subclass of: Restriction
  on property: is conjugate acid of
  some values from: (dioxido)trioxidophosphate(.2-)
imported from: chebi.owl
formula: HO5P
inchi: InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1
inchikey: AIZYCSWYKJZWGJ-UHFFFAOYSA-M
mass: 111.97870
monoisotopicmass: 111.956
smiles: [H]OP([O-])(=O)O[O]
database_cross_reference: Gmelin:1241923
has_exact_synonym: (dioxido)hydroxidodioxidophosphate(.1-)
has_obo_namespace: chebi_ontology
has_related_synonym: HOPO4(.-)
has_related_synonym: [PO2(OH)(OO)](.-)
id: CHEBI:29928
in_subset: 3 STAR

trioxidophosphate(.2-)
type: Class
subclass of: dihydrogenphosphite
subclass of: CHEBI_36876
subclass of: CHEBI_79388
imported from: chebi.owl
formula: O3P
inchi: InChI=1S/O3P/c1-4(2)3/q-2
inchikey: UVQGZXCFEVOXIZ-UHFFFAOYSA-N
mass: 78.97196
monoisotopicmass: 78.959
smiles: [O]P([O-])[O-]
has_exact_synonym: trioxidophosphate(.2-)
has_obo_namespace: chebi_ontology
has_related_synonym: PO3(.2-)
has_related_synonym: [PO3](.2-)
id: CHEBI:29930
in_subset: 3 STAR

tetraoxidophosphate(.2-)
type: Class
subclass of: CHEBI_35780
subclass of: CHEBI_36876
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate base of
  some values from: hydroxidotrioxidophosphate(.1-)
imported from: chebi.owl
formula: O4P
inchi: InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2
inchikey: FPENSXCWDDOFJI-UHFFFAOYSA-L
mass: 94.97136
monoisotopicmass: 94.953
smiles: [O]P([O-])([O-])=O
database_cross_reference: Gmelin:558515
has_exact_synonym: tetraoxidophosphate(.2-)
has_obo_namespace: chebi_ontology
has_related_synonym: PO4(.2-)
has_related_synonym: [PO4](.2-)
id: CHEBI:29932
in_subset: 3 STAR

(dioxido)trioxidophosphate(.2-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_36876
subclass of: CHEBI_79388
subclass of: Restriction
  on property: is conjugate base of
  some values from: (dioxido)hydroxidodioxidophosphate(.1-)
imported from: chebi.owl
formula: O5P
inchi: InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2
inchikey: AIZYCSWYKJZWGJ-UHFFFAOYSA-L
mass: 110.97076
monoisotopicmass: 110.948
smiles: [O]OP([O-])([O-])=O
database_cross_reference: Gmelin:1242420
has_exact_synonym: (dioxido)trioxidophosphate(.2-)
has_obo_namespace: chebi_ontology
has_related_synonym: PO5(.2-)
has_related_synonym: [PO3(OO)](.2-)
id: CHEBI:29933
in_subset: 3 STAR

L-glutamate(1-)
type: Class
subclass of: glutamate(1-)
subclass of: CHEBI_62031
subclass of: Restriction
  on property: is conjugate acid of
  some values from: L-glutamate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: L-glutamic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-glutamate(1-)
definition: An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group
imported from: chebi.owl
formula: C5H8NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1
inchikey: WHUUTDBJXJRKMK-VKHMYHEASA-M
mass: 146.12136
monoisotopicmass: 146.045
smiles: [NH3+][C@@H](CCC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:13107
has_alternative_id: CHEBI:21301
database_cross_reference: CAS:11070-68-1
database_cross_reference: Gmelin:936654
database_cross_reference: MetaCyc:GLT
has_exact_synonym: L-glutamate(1-)
has_exact_synonym: hydrogen L-glutamate
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-ammoniopentanedioate
has_related_synonym: L-glutamate
has_related_synonym: L-glutamic acid monoanion
has_related_synonym: L-glutamic acid, ion(1-)
id: CHEBI:29985
in_subset: 3 STAR

D-glutamate(1-)
type: Class
subclass of: glutamate(1-)
subclass of: Restriction
  on property: is conjugate acid of
  some values from: D-glutamate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: D-glutamic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-glutamate(1-)
definition: An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group
imported from: chebi.owl
formula: C5H8NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1
inchikey: WHUUTDBJXJRKMK-GSVOUGTGSA-M
mass: 146.12136
monoisotopicmass: 146.045
smiles: [NH3+][C@H](CCC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12979
has_alternative_id: CHEBI:21022
database_cross_reference: Beilstein:8319427
database_cross_reference: MetaCyc:D-GLT
has_exact_synonym: D-glutamate(1-)
has_exact_synonym: hydrogen D-glutamate
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-ammoniopentanedioate
has_related_synonym: D-glutamate
has_related_synonym: D-glutamic acid monoanion
id: CHEBI:29986
in_subset: 3 STAR

glutamate(2-)
type: Class
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: is conjugate base of
  some values from: glutamate(1-)
definition: A dicarboxylic acid dianion that is the conjugate base of glutamate(1-).
imported from: chebi.owl
formula: C5H7NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2
inchikey: WHUUTDBJXJRKMK-UHFFFAOYSA-L
mass: 145.11342
monoisotopicmass: 145.038
smiles: NC(CCC([O-])=O)C([O-])=O
database_cross_reference: Beilstein:4134100
database_cross_reference: Gmelin:327903
database_cross_reference: Reaxys:4134100
has_exact_synonym: 2-aminopentanedioate
has_exact_synonym: glutamate
has_exact_synonym: glutamate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: glutamic acid dianion
id: CHEBI:29987
in_subset: 3 STAR

L-glutamate(2-)
type: Class
subclass of: glutamate(2-)
subclass of: CHEBI_59814
subclass of: Restriction
  on property: is conjugate base of
  some values from: L-glutamate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-glutamate(2-)
definition: An L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid.
imported from: chebi.owl
formula: C5H7NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1
inchikey: WHUUTDBJXJRKMK-VKHMYHEASA-L
mass: 145.11342
monoisotopicmass: 145.038
smiles: N[C@@H](CCC([O-])=O)C([O-])=O
database_cross_reference: Gmelin:327905
has_exact_synonym: (2S)-2-aminopentanedioate
has_exact_synonym: L-glutamate
has_exact_synonym: L-glutamate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: L-glutamic acid dianion
id: CHEBI:29988
in_subset: 3 STAR

D-glutamate(2-)
type: Class
subclass of: glutamate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: D-glutamate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-glutamate(2-)
imported from: chebi.owl
formula: C5H7NO4
inchi: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1
inchikey: WHUUTDBJXJRKMK-GSVOUGTGSA-L
mass: 145.11342
monoisotopicmass: 145.038
smiles: N[C@H](CCC([O-])=O)C([O-])=O
database_cross_reference: Beilstein:8143000
database_cross_reference: Gmelin:327904
has_exact_synonym: (2R)-2-aminopentanedioate
has_exact_synonym: D-glutamate
has_exact_synonym: D-glutamate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: D-glutamic acid dianion
id: CHEBI:29989
in_subset: 3 STAR

D-aspartate(1-)
type: Class
subclass of: CHEBI_35391
subclass of: Restriction
  on property: is conjugate acid of
  some values from: D-aspartate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: D-aspartic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-aspartate(1-)
definition: An aspartate(1-) that is the conjugate base of D-aspartic acid.
imported from: chebi.owl
formula: C4H6NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
inchikey: CKLJMWTZIZZHCS-UWTATZPHSA-M
mass: 132.09478
monoisotopicmass: 132.030
smiles: [NH3+][C@H](CC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12918
has_alternative_id: CHEBI:20919
database_cross_reference: Beilstein:8316944
database_cross_reference: Reaxys:8316944
has_exact_synonym: D-aspartate(1-)
has_exact_synonym: hydrogen D-aspartate
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-ammoniobutanedioate
has_related_synonym: (2R)-2-ammoniosuccinate
has_related_synonym: D-aspartate
has_related_synonym: D-aspartic acid monoanion
id: CHEBI:29990
in_subset: 3 STAR

L-aspartate(1-)
type: Class
subclass of: CHEBI_35391
subclass of: CHEBI_62031
subclass of: Restriction
  on property: is conjugate acid of
  some values from: L-aspartate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: L-aspartic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-aspartate(1-)
definition: An aspartate(1-) that is the conjugate base of L-aspartic acid.
imported from: chebi.owl
formula: C4H6NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1
inchikey: CKLJMWTZIZZHCS-REOHCLBHSA-M
mass: 132.09478
monoisotopicmass: 132.030
smiles: [NH3+][C@@H](CC([O-])=O)C([O-])=O
has_alternative_id: CHEBI:13085
has_alternative_id: CHEBI:21244
database_cross_reference: Gmelin:327374
database_cross_reference: Reaxys:15801578
has_exact_synonym: L-aspartate(1-)
has_exact_synonym: hydrogen L-aspartate
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-ammoniobutanedioate
has_related_synonym: (2S)-2-ammoniosuccinate
has_related_synonym: L-aspartate
has_related_synonym: L-aspartic acid monoanion
id: CHEBI:29991
in_subset: 3 STAR

L-aspartate(2-)
type: Class
subclass of: aspartate(2-)
subclass of: CHEBI_59814
subclass of: Restriction
  on property: is conjugate base of
  some values from: L-aspartate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-aspartate(2-)
definition: An aspartate(2-) that is the conjugate base of L-aspartate(1-).
imported from: chebi.owl
formula: C4H5NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1
inchikey: CKLJMWTZIZZHCS-REOHCLBHSA-L
mass: 131.08684
monoisotopicmass: 131.022
smiles: N[C@@H](CC([O-])=O)C([O-])=O
database_cross_reference: Beilstein:4133557
database_cross_reference: Gmelin:327367
database_cross_reference: Reaxys:4133557
has_exact_synonym: (2S)-2-aminobutanedioate
has_exact_synonym: L-aspartate
has_exact_synonym: L-aspartate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: (2S)-2-aminosuccinate
has_related_synonym: L-aspartic acid dianion
id: CHEBI:29993
in_subset: 3 STAR

D-aspartate(2-)
type: Class
subclass of: aspartate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: D-aspartate(1-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-aspartate(2-)
definition: An aspartate(2-) that is the conjugate base of D-aspartate(1-).
imported from: chebi.owl
formula: C4H5NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1
inchikey: CKLJMWTZIZZHCS-UWTATZPHSA-L
mass: 131.08684
monoisotopicmass: 131.022
smiles: N[C@H](CC([O-])=O)C([O-])=O
database_cross_reference: Gmelin:327368
database_cross_reference: Reaxys:14495011
has_exact_synonym: (2R)-2-aminobutanedioate
has_exact_synonym: D-aspartate
has_exact_synonym: D-aspartate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: (2R)-2-aminosuccinate
has_related_synonym: D-aspartic acid dianion
id: CHEBI:29994
in_subset: 3 STAR

aspartate(2-)
type: Class
subclass of: aspartate
subclass of: CHEBI_61336
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35391
definition: A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid.
imported from: chebi.owl
formula: C4H5NO4
inchi: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2
inchikey: CKLJMWTZIZZHCS-UHFFFAOYSA-L
mass: 131.08684
monoisotopicmass: 131.022
smiles: NC(CC([O-])=O)C([O-])=O
has_exact_synonym: 2-aminobutanedioate
has_exact_synonym: aspartate
has_exact_synonym: aspartate(2-)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-aminosuccinate
has_related_synonym: aspartic acid dianion
id: CHEBI:29995
in_subset: 3 STAR

D-selenocysteine
type: Class
subclass of: D-alpha-amino acid
subclass of: CHEBI 9093
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-selenocysteine
imported from: chebi.owl
formula: C3H7NO2Se
inchi: InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
inchikey: ZKZBPNGNEQAJSX-UWTATZPHSA-N
mass: 168.05322
monoisotopicmass: 168.964
smiles: N[C@H](C[SeH])C(O)=O
database_cross_reference: Beilstein:6965000
has_exact_synonym: (2S)-2-amino-3-selanylpropanoic acid
has_exact_synonym: D-selenocysteine
has_obo_namespace: chebi_ontology
has_related_synonym: D-Selenocystein
has_related_synonym: D-Selenozystein
id: CHEBI:30001
in_subset: 3 STAR

trans-sinapate
type: Class
subclass of: CHEBI_36091
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A member of the class of cinnamates that is the conjugate base of trans-sinapic acid.
imported from: chebi.owl
formula: C11H11O5
inchi: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+
inchikey: PCMORTLOPMLEFB-ONEGZZNKSA-M
mass: 223.20204
monoisotopicmass: 223.061
smiles: COc1cc(cc(OC)c1O)\C=C\C([O-])=O
has_alternative_id: CHEBI:15085
has_alternative_id: CHEBI:26680
has_exact_synonym: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3,5-dimethoxy-4-hydroxycinnamate
has_related_synonym: Sinapate
has_related_synonym: sinapate
id: CHEBI:30023
in_subset: 3 STAR

auride(1-)
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_33970
imported from: chebi.owl
formula: Au
inchi: InChI=1S/Au/q-1
inchikey: PLBIBGCHGHXZDD-UHFFFAOYSA-N
mass: 196.96655
monoisotopicmass: 196.967
smiles: [Au-]
has_exact_synonym: auride
has_exact_synonym: auride(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Au(-)
id: CHEBI:30030
in_subset: 3 STAR

succinate(2-)
type: Class
subclass of: succinate
subclass of: dicarboxylic acid dianion
subclass of: CHEBI_61336
subclass of: Restriction
  on property: is conjugate base of
  some values from: succinate(1-)
definition: A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid.
imported from: chebi.owl
formula: C4H4O4
inchi: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2
inchikey: KDYFGRWQOYBRFD-UHFFFAOYSA-L
mass: 116.07216
monoisotopicmass: 116.011
smiles: [O-]C(=O)CCC([O-])=O
has_alternative_id: CHEBI:15125
has_alternative_id: CHEBI:22941
has_alternative_id: CHEBI:26803
database_cross_reference: Beilstein:1863859
database_cross_reference: CAS:56-14-4
database_cross_reference: Gmelin:240255
database_cross_reference: MetaCyc:SUC
database_cross_reference: PMID:17190852
database_cross_reference: Reaxys:1863859
database_cross_reference: UM-BBD_compID:c0312
has_exact_synonym: butanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (-)OOC-CH2-CH2-COO(-)
has_related_synonym: butanedioic acid, ion(2-)
has_related_synonym: succinate
id: CHEBI:30031
in_subset: 3 STAR

bacteriochlorophyll a
type: Class
subclass of: methyl ester
subclass of: CHEBI_38201
imported from: chebi.owl
formula: C55H74MgN4O6
inchi: InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
inchikey: DSJXIQQMORJERS-AGGZHOMASA-M
mass: 911.50400
monoisotopicmass: 910.546
has_alternative_id: CHEBI:22685
has_alternative_id: CHEBI:2974
database_cross_reference: Beilstein:1208938
database_cross_reference: Beilstein:6048929
database_cross_reference: CAS:17499-98-8
database_cross_reference: COMe:MOL000001
database_cross_reference: DrugBank:DB01853
database_cross_reference: Gmelin:1489014
database_cross_reference: KEGG:C11242
database_cross_reference: PDBeChem:BCL
has_exact_synonym: BACTERIOCHLOROPHYLL A
has_exact_synonym: [methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2-)-kappa4N(23),N(24),N(25),N(26)]magnesium
has_exact_synonym: bacteriochlorophyll a
has_obo_namespace: chebi_ontology
has_related_synonym: Bacterio-chlorophyll a
id: CHEBI:30033
in_subset: 3 STAR

(7R,8Z)-bacteriochlorophyll b
type: Class
subclass of: bacteriochlorophyll b
imported from: chebi.owl
formula: C55H72MgN4O6
inchi: InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1
inchikey: IOOQHEFLQLMYPZ-GNQFORKWSA-M
mass: 909.48854
monoisotopicmass: 908.530
has_alternative_id: CHEBI:2975
database_cross_reference: Beilstein:1208905
database_cross_reference: KEGG:C11243
database_cross_reference: PDBeChem:BCB
has_exact_synonym: (7R,8Z)-bacteriochlorophyll b
has_obo_namespace: chebi_ontology
has_related_synonym: Bacterio-chlorophyll b
id: CHEBI:30034
in_subset: 3 STAR

terephthalate(2-)
type: Class
subclass of: phthalate
definition: A phthalate that is the dianion obtained by the deprotonation of the carboxy groups of terephthalic acid.
imported from: chebi.owl
formula: C8H4O4
inchi: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2
inchikey: KKEYFWRCBNTPAC-UHFFFAOYSA-L
mass: 164.11496
monoisotopicmass: 164.011
smiles: [O-]C(=O)c1ccc(cc1)C([O-])=O
has_alternative_id: CHEBI:15211
has_alternative_id: CHEBI:26868
database_cross_reference: Beilstein:3590515
database_cross_reference: CAS:3198-30-9
database_cross_reference: Gmelin:328024
database_cross_reference: KEGG:C06337
database_cross_reference: MetaCyc:TEREPHTHALATE
database_cross_reference: UM-BBD_compID:c0184
has_exact_synonym: benzene-1,4-dicarboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-benzenedicarboxylate
has_related_synonym: 1,4-benzenedicarboxylic acid, ion(2-)
has_related_synonym: terephthalate
id: CHEBI:30043
in_subset: 3 STAR

teichoic acid
type: Class
subclass of: CHEBI_65212
definition: Bacterial polysaccharide derivatives of glycerol phosphate or ribitol phosphate linked via phosphodiester bonds, whose main function is to fortify the cell wall. In some parasites, they serve as a site of attachment to mucosal membranes.
imported from: chebi.owl
has_alternative_id: CHEBI:26866
has_alternative_id: CHEBI:9431
database_cross_reference: KEGG:C06707
database_cross_reference: PMID:18327271
database_cross_reference: PMID:19229300
database_cross_reference: PMID:19899094
database_cross_reference: Wikipedia:Teichoic_acid
has_exact_synonym: teichoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: TAs
has_related_synonym: teichoic acids
id: CHEBI:30049
in_subset: 3 STAR

potassium dicyanoaurate(1-)
type: Class
subclass of: potassium salt
imported from: chebi.owl
formula: C2AuKN2
inchi: InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1
inchikey: OQHPFUBKFKRHKZ-UHFFFAOYSA-N
mass: 288.09973
monoisotopicmass: 287.936
smiles: [K+].N#C[Au-]C#N
database_cross_reference: Beilstein:6235525
database_cross_reference: CAS:13967-50-5
database_cross_reference: Gmelin:37363
has_exact_synonym: potassium dicyanidoaurate(1-)
has_exact_synonym: potassium dicyanidoaurate(I)
has_obo_namespace: chebi_ontology
has_related_synonym: K[Au(CN)2]
has_related_synonym: monopotassium dicyanoaurate
has_related_synonym: potassium bis(cyano-kappaC)aurate(1-)
has_related_synonym: potassium dicyanaurate
has_related_synonym: potassium dicyanoaurate(I)
id: CHEBI:30057
in_subset: 3 STAR

potassium hexacyanoferrate(4-)
type: Class
subclass of: potassium salt
subclass of: CHEBI_36294
imported from: chebi.owl
formula: C6FeK4N6
inchi: InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1
inchikey: OCPOWIWGGAATRP-UHFFFAOYSA-N
mass: 368.34284
monoisotopicmass: 367.808
smiles: [K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N
database_cross_reference: CAS:13943-58-3
database_cross_reference: Gmelin:21495
has_exact_synonym: potassium hexacyanidoferrate(4-)
has_exact_synonym: potassium hexacyanidoferrate(II)
has_exact_synonym: tetrapotassium hexacyanidoferrate
has_obo_namespace: chebi_ontology
has_related_synonym: K4[Fe(CN)6]
has_related_synonym: Kaliumhexazyanoferrat(II)
has_related_synonym: gelbes Blutlaugensalz
has_related_synonym: potassium ferrocyanide
has_related_synonym: tetrapotassium hexacyanoferrate
id: CHEBI:30059
in_subset: 3 STAR

potassium hexacyanoferrate(3-)
type: Class
subclass of: potassium salt
subclass of: CHEBI_36296
imported from: chebi.owl
formula: C6FeK3N6
inchi: InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1
inchikey: MIMJFNVDBPUTPB-UHFFFAOYSA-N
mass: 329.24454
monoisotopicmass: 328.845
smiles: [K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N
database_cross_reference: CAS:13746-66-2
database_cross_reference: Gmelin:21683
has_exact_synonym: potassium hexacyanidoferrate(3-)
has_exact_synonym: potassium hexacyanidoferrate(III)
has_exact_synonym: tripotassium hexacyanidoferrate
has_obo_namespace: chebi_ontology
has_related_synonym: K3[Fe(CN)6]
has_related_synonym: Kaliumhexazyanoferrat(III)
has_related_synonym: potassium ferricyanide
has_related_synonym: red prussiate
has_related_synonym: rotes Blutlaugensalz
has_related_synonym: tripotassium hexacyanoferrate
id: CHEBI:30060
in_subset: 3 STAR

thioglycolic acid
type: Class
subclass of: CHEBI_33576
subclass of: Restriction
  on property: is conjugate acid of
  some values from: thioglycolate(1-)
imported from: chebi.owl
formula: C2H4O2S
inchi: InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
inchikey: CWERGRDVMFNCDR-UHFFFAOYSA-N
mass: 92.11796
monoisotopicmass: 91.993
smiles: OC(=O)CS
has_alternative_id: CHEBI:26967
has_alternative_id: CHEBI:9554
database_cross_reference: Beilstein:506166
database_cross_reference: CAS:68-11-1
database_cross_reference: Gmelin:101048
database_cross_reference: KEGG:C02086
database_cross_reference: PDBeChem:MCR
has_exact_synonym: Thioglycolic acid
has_exact_synonym: sulfanylacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-mercaptoacetic acid
has_related_synonym: 2-thioglycolic acid
has_related_synonym: Mercaptoacetic acid
has_related_synonym: Mercaptoessigsaeure
has_related_synonym: Mercaptoethanoic acid
has_related_synonym: Merkaptoessigsaeure
has_related_synonym: SULFANYLACETIC ACID
has_related_synonym: Thioglykolsaeure
has_related_synonym: alpha-mercaptoacetic acid
id: CHEBI:30065
in_subset: 3 STAR

thioglycolate(1-)
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: has functional parent
  some values from: glycolate
imported from: chebi.owl
formula: C2H3O2S
inchi: InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1
inchikey: CWERGRDVMFNCDR-UHFFFAOYSA-M
mass: 91.11002
monoisotopicmass: 90.985
smiles: [O-]C(=O)CS
has_alternative_id: CHEBI:15236
has_alternative_id: CHEBI:26966
database_cross_reference: Beilstein:3903690
database_cross_reference: Gmelin:324390
has_exact_synonym: sulfanylacetate
has_obo_namespace: chebi_ontology
has_related_synonym: mercaptoacetate
has_related_synonym: thioglycolate
has_related_synonym: thioglycollate
id: CHEBI:30066
in_subset: 3 STAR

ammonium hexacyanoferrate(4-)
type: Class
subclass of: CHEBI_36294
subclass of: CHEBI_47704
imported from: chebi.owl
formula: C6H16FeN10
inchi: InChI=1S/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4
inchikey: MCPSSNGNEXEJSZ-UHFFFAOYSA-R
mass: 284.10364
monoisotopicmass: 284.091
smiles: [NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N
database_cross_reference: CAS:14481-29-9
database_cross_reference: Gmelin:46775
has_exact_synonym: ammonium hexacyanidoferrate(4-)
has_exact_synonym: ammonium hexacyanidoferrate(II)
has_exact_synonym: ammonium hexacyanoferrate(4-)
has_exact_synonym: tetraammonium hexacyanidoferrate
has_obo_namespace: chebi_ontology
has_related_synonym: (NH4)4[Fe(CN)6]
has_related_synonym: ammonium ferrocyanide
has_related_synonym: tetraammonium hexacyanoferrate
id: CHEBI:30067
in_subset: 3 STAR

ammonium hexacyanoferrate(3-)
type: Class
subclass of: CHEBI_36296
subclass of: CHEBI_47704
imported from: chebi.owl
formula: C6H12FeN9
inchi: InChI=1S/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3
inchikey: RHGQHPKUDOFZPE-UHFFFAOYSA-Q
mass: 266.06514
monoisotopicmass: 266.057
smiles: [NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N
database_cross_reference: CAS:14221-48-8
has_exact_synonym: ammonium hexacyanidoferrate(3-)
has_exact_synonym: ammonium hexacyanidoferrate(III)
has_exact_synonym: ammonium hexacyanoferrate(3-)
has_exact_synonym: triammonium hexacyanidoferrate
has_obo_namespace: chebi_ontology
has_related_synonym: (NH4)3[Fe(CN)6]
has_related_synonym: ammonium ferricyanide
has_related_synonym: triammonium hexacyanoferrate
id: CHEBI:30068
in_subset: 3 STAR

potassium tetracyanonickelate(4-)
type: Class
subclass of: potassium salt
imported from: chebi.owl
formula: C4K4N4Ni
inchi: InChI=1S/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4
inchikey: LBZUHFVEEMKOAO-UHFFFAOYSA-N
mass: 319.15636
monoisotopicmass: 317.802
smiles: [K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N
has_exact_synonym: potassium tetracyanidonickelate(0)
has_exact_synonym: potassium tetracyanidonickelate(4-)
has_obo_namespace: chebi_ontology
has_related_synonym: K4[Ni(CN)4]
has_related_synonym: tetrapotassium tetracyanidonickelate
id: CHEBI:30070
in_subset: 3 STAR

potassium tetracyanonickelate(2-)
type: Class
subclass of: potassium salt
imported from: chebi.owl
formula: C4K2N4Ni
inchi: InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2
inchikey: QOOHKAMDWOKKBR-UHFFFAOYSA-N
mass: 240.95976
monoisotopicmass: 239.875
smiles: [K+].[K+].N#C[Ni--](C#N)(C#N)C#N
database_cross_reference: CAS:14220-17-8
has_exact_synonym: dipotassium tetracyanidonickelate
has_exact_synonym: potassium tetracyanidonickelate(2-)
has_exact_synonym: potassium tetracyanidonickelate(II)
has_obo_namespace: chebi_ontology
has_related_synonym: K2[Ni(CN)4]
id: CHEBI:30071
in_subset: 3 STAR

acetate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: is conjugate base of
  some values from: acetic acid
definition: A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid.
imported from: chebi.owl
formula: C2H3O2
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
inchikey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
mass: 59.04402
monoisotopicmass: 59.013
smiles: CC([O-])=O
has_alternative_id: CHEBI:13704
has_alternative_id: CHEBI:22165
has_alternative_id: CHEBI:40480
database_cross_reference: Beilstein:1901470
database_cross_reference: CAS:71-50-1
database_cross_reference: DrugBank:DB03166
database_cross_reference: Gmelin:1379
database_cross_reference: KEGG:C00033
database_cross_reference: MetaCyc:ACET
database_cross_reference: PDBeChem:ACT
database_cross_reference: PMID:17190852
database_cross_reference: PMID:22211106
database_cross_reference: PMID:22371380
database_cross_reference: Reaxys:1901470
database_cross_reference: UM-BBD_compID:c0050
database_cross_reference: Wikipedia:Acetate
has_exact_synonym: acetate
has_obo_namespace: chebi_ontology
has_related_synonym: ACETATE ION
has_related_synonym: Azetat
has_related_synonym: CH3-COO(-)
has_related_synonym: Ethanoat
has_related_synonym: MeCO2 anion
has_related_synonym: acetic acid, ion(1-)
has_related_synonym: ethanoate
id: CHEBI:30089
in_subset: 3 STAR

aluminium trichloride hexahydrate
type: Class
subclass of: CHEBI_35505
imported from: chebi.owl
formula: AlCl3H12O6
inchi: InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3
inchikey: JGDITNMASUZKPW-UHFFFAOYSA-K
mass: 241.43132
monoisotopicmass: 239.951
smiles: [H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl
database_cross_reference: CAS:7784-13-6
database_cross_reference: Gmelin:8243
has_exact_synonym: aluminium chloride--water (1/6)
has_exact_synonym: aluminium trichloride hexahydrate
has_obo_namespace: chebi_ontology
has_related_synonym: AlCl3.6H2O
has_related_synonym: aluminium chloride hexahydrate
has_related_synonym: aluminium(III) chloride hexahydrate
has_related_synonym: aluminum chloride hexahydrate
has_related_synonym: aluminum trichloride hexahydrate
id: CHEBI:30115
in_subset: 3 STAR

chlorine(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33432
imported from: chebi.owl
formula: Cl
inchi: InChI=1S/Cl/q+1
inchikey: KVPIFZRDXDYGBA-UHFFFAOYSA-N
mass: 35.45270
monoisotopicmass: 34.969
smiles: [Cl+]
database_cross_reference: CAS:24203-47-2
database_cross_reference: Gmelin:15185
has_exact_synonym: chlorine(1+)
has_exact_synonym: chlorine(1+) ion
has_exact_synonym: chlorine(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Chlorine cation
has_related_synonym: Cl(+)
id: CHEBI:30120
in_subset: 3 STAR

sodium tetrahydroaluminate
type: Class
subclass of: CHEBI_38702
imported from: chebi.owl
formula: AlH4Na
inchi: InChI=1S/Al.Na.4H/q-1;+1;;;;
inchikey: MNYCIYRTKITUKR-UHFFFAOYSA-N
mass: 54.00307
monoisotopicmass: 54.003
smiles: [Na+].[H][Al-]([H])([H])[H]
database_cross_reference: CAS:13770-96-2
database_cross_reference: Gmelin:91541
has_exact_synonym: sodium tetrahydridoaluminate
has_exact_synonym: sodium tetrahydroaluminate
has_obo_namespace: chebi_ontology
has_related_synonym: Na[AlH4]
has_related_synonym: aluminum sodium hydride
has_related_synonym: sodium aluminum hydride
has_related_synonym: sodium aluminum tetrahydride
has_related_synonym: sodium tetrahydroaluminate(1-)
id: CHEBI:30141
in_subset: 3 STAR

lithide
type: Class
subclass of: CHEBI_33429
imported from: chebi.owl
formula: Li
inchi: InChI=1S/Li/q-1
inchikey: VSRVKRSRQFOUEF-UHFFFAOYSA-N
mass: 6.94100
monoisotopicmass: 7.016
smiles: [Li-]
database_cross_reference: CAS:14808-04-9
has_exact_synonym: lithide
has_exact_synonym: lithide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Li(-)
has_related_synonym: lithium anion
id: CHEBI:30144
in_subset: 3 STAR

aluminium(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33627
subclass of: CHEBI_63062
imported from: chebi.owl
formula: Al
inchi: InChI=1S/Al/q+1
inchikey: KVLCHQHEQROXGN-UHFFFAOYSA-N
mass: 26.98154
monoisotopicmass: 26.982
smiles: [Al+]
database_cross_reference: CAS:14903-36-7
database_cross_reference: Gmelin:15177
has_exact_synonym: aluminium(1+)
has_exact_synonym: aluminium(1+) ion
has_exact_synonym: aluminium(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Al(+)
has_related_synonym: aluminum cation
id: CHEBI:30150
in_subset: 3 STAR

aluminide(1-)
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_33627
imported from: chebi.owl
formula: Al
inchi: InChI=1S/Al/q-1
inchikey: SBLSYFIUPXRQRY-UHFFFAOYSA-N
mass: 26.98154
monoisotopicmass: 26.982
smiles: [Al-]
database_cross_reference: CAS:22325-47-9
has_exact_synonym: aluminide(-I)
has_exact_synonym: aluminide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Al(-)
has_related_synonym: Aluminum anion
id: CHEBI:30151
in_subset: 3 STAR

boron(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_33610
imported from: chebi.owl
formula: B
inchi: InChI=1S/B/q+1
inchikey: HYFJXBYGHMZZPQ-UHFFFAOYSA-N
mass: 10.81100
monoisotopicmass: 11.009
smiles: [B+]
database_cross_reference: CAS:14594-80-0
database_cross_reference: Gmelin:39354
has_exact_synonym: boron(1+)
has_exact_synonym: boron(1+) ion
has_exact_synonym: boron(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: B(+)
has_related_synonym: Boron cation
has_related_synonym: Boron, ion (B1+)
id: CHEBI:30165
in_subset: 3 STAR

boride(1-)
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_33610
imported from: chebi.owl
formula: B
inchi: InChI=1S/B/q-1
inchikey: XGLYHUVZMIRFNT-UHFFFAOYSA-N
mass: 10.81100
monoisotopicmass: 11.009
smiles: [B-]
database_cross_reference: CAS:18869-19-7
database_cross_reference: Gmelin:14907
has_exact_synonym: boride(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: B(-)
has_related_synonym: Boron anion
id: CHEBI:30166
in_subset: 3 STAR

boron(3+)
type: Class
subclass of: monoatomic trication
subclass of: CHEBI_33610
imported from: chebi.owl
formula: B
inchi: InChI=1S/B/q+3
inchikey: FRWDHMWMHYXNLW-UHFFFAOYSA-N
mass: 10.81100
monoisotopicmass: 11.009
smiles: [B+3]
database_cross_reference: CAS:22537-21-9
has_exact_synonym: boron(3+)
has_exact_synonym: boron(3+) ion
has_exact_synonym: boron(III) cation
has_obo_namespace: chebi_ontology
has_related_synonym: B(3+)
has_related_synonym: Boron, ion(3+)
id: CHEBI:30168
in_subset: 3 STAR

disodium perborate hexahydrate
type: Class
subclass of: CHEBI_35505
imported from: chebi.owl
formula: H16B2Na2O14
inchi: InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;
inchikey: MCYPYXIRGFEFGL-UHFFFAOYSA-N
mass: 307.72018
monoisotopicmass: 308.052
smiles: [Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1
database_cross_reference: CAS:10486-00-7
database_cross_reference: Gmelin:293722
has_exact_synonym: disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)
has_obo_namespace: chebi_ontology
has_related_synonym: Na2[B2(O2)2(OH)4].6H2O
id: CHEBI:30176
in_subset: 3 STAR

sodium perborate
type: Class
subclass of: CHEBI_38702
imported from: chebi.owl
formula: B2H4Na2O8
inchi: InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1
inchikey: JBUKJLNBQDQXLI-UHFFFAOYSA-N
mass: 199.62800
monoisotopicmass: 199.989
smiles: [Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1
database_cross_reference: CAS:15120-21-5
database_cross_reference: Gmelin:121732
has_exact_synonym: Sodium perborate
has_exact_synonym: disodium tetrahydroxidodi-mu-peroxido-diborate
has_obo_namespace: chebi_ontology
has_related_synonym: Na2[B2(O2)2(OH)4]
id: CHEBI:30178
in_subset: 3 STAR

lead(4+)
type: Class
subclass of: monoatomic tetracation
subclass of: CHEBI_60252
imported from: chebi.owl
formula: Pb
inchi: InChI=1S/Pb/q+4
inchikey: TYDJWWAXVOMTQR-UHFFFAOYSA-N
mass: 207.20000
monoisotopicmass: 207.977
smiles: [Pb+4]
database_cross_reference: CAS:15158-12-0
database_cross_reference: Gmelin:7611
has_exact_synonym: lead(4+)
has_exact_synonym: lead(4+) ion
has_exact_synonym: lead(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Lead, ion (Pb4+)
has_related_synonym: Pb(4+)
id: CHEBI:30180
in_subset: 3 STAR

fluorine(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_36895
imported from: chebi.owl
formula: F
inchi: InChI=1S/F/q+1
inchikey: LMHDQOWNISVSPD-UHFFFAOYSA-N
mass: 18.99840
monoisotopicmass: 18.998
smiles: [F+]
database_cross_reference: CAS:14701-13-4
database_cross_reference: Gmelin:15174
has_exact_synonym: fluorine(1+)
has_obo_namespace: chebi_ontology
has_related_synonym: F(+)
has_related_synonym: Fluorine cation
id: CHEBI:30240
in_subset: 3 STAR

meso-2,6-diaminopimelate(2-)
type: Class
subclass of: 2,6-diaminopimelate(2-)
subclass of: chemical entity
subclass of: Restriction
  on property: is conjugate base of
  some values from: meso-2,6-diaminopimelic acid
definition: The meso-isomer of 2,6-diaminopimelate.
imported from: chebi.owl
formula: C7H12N2O4
inchi: InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+
inchikey: GMKMEZVLHJARHF-SYDPRGILSA-L
mass: 188.18126
monoisotopicmass: 188.080
smiles: N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12822
has_alternative_id: CHEBI:12823
has_alternative_id: CHEBI:12825
has_alternative_id: CHEBI:25203
database_cross_reference: KEGG:C00680
has_exact_synonym: (2R,6S)-2,6-diaminoheptanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: meso-2,6-Diaminoheptanedioate
has_related_synonym: meso-2,6-Diaminopimelate
has_related_synonym: meso-2,6-diaminopimelate
has_related_synonym: meso-Diaminoheptanedioate
id: CHEBI:30308
in_subset: 3 STAR

(R)-lipoic acid
type: Class
subclass of: lipoic acid
subclass of: CHEBI_39192
subclass of: CHEBI_48847
subclass of: CHEBI_59643
subclass of: Restriction
  on property: has functional parent
  some values from: octanoic acid
subclass of: Restriction
  on property: is enantiomer of
  some values from: CHEBI_43796
definition: The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties.
imported from: chebi.owl
formula: C8H14O2S2
inchi: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
inchikey: AGBQKNBQESQNJD-SSDOTTSWSA-N
mass: 206.32600
monoisotopicmass: 206.044
smiles: OC(=O)CCCC[C@@H]1CCSS1
database_cross_reference: Beilstein:81851
database_cross_reference: CAS:1200-22-2
database_cross_reference: CAS:62-46-4
database_cross_reference: COMe:MOL000161
database_cross_reference: HMDB:HMDB0001451
database_cross_reference: KEGG:C00725
database_cross_reference: KEGG:C16241
database_cross_reference: KNApSAcK:C00000754
database_cross_reference: LIPID_MAPS_instance:LMFA01130001
database_cross_reference: MetaCyc:LIPOIC-ACID
database_cross_reference: PMID:10218658
database_cross_reference: PMID:14991456
database_cross_reference: PMID:15157071
database_cross_reference: PMID:9252495
database_cross_reference: Wikipedia:Lipoic_acid
has_exact_synonym: 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-alpha-Lipoic acid
has_related_synonym: (R)-(+)-Lipoate
has_related_synonym: (R)-(+)-lipoic acid
has_related_synonym: (R)-1,2-Dithiolane-3-pentanoic acid
has_related_synonym: (R)-1,2-dithiolane-3-valeric acid
has_related_synonym: (R)-6,8-thioctic acid
has_related_synonym: Lipoic acid
has_related_synonym: R-(+)-Lipoic acid
has_related_synonym: R-LA
has_related_synonym: RLA
has_related_synonym: Thioctic acid
has_related_synonym: Thioctic acid d-form
has_related_synonym: alpha-Lipoic acid
id: CHEBI:30314
in_subset: 3 STAR

cobalt trinitrate
type: Class
subclass of: CHEBI_33890
subclass of: CHEBI_51084
imported from: chebi.owl
formula: CoN3O9
inchi: InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1
inchikey: JGDIMKGYTAZXOY-UHFFFAOYSA-N
mass: 244.94802
monoisotopicmass: 244.897
smiles: O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4
database_cross_reference: Gmelin:37054
database_cross_reference: MolBase:846
has_exact_synonym: cobalt trinitrate
has_exact_synonym: cobalt(3+) nitrate
has_exact_synonym: cobalt(III) nitrate
has_obo_namespace: chebi_ontology
has_related_synonym: [Co(NO3)3]
id: CHEBI:30333
in_subset: 3 STAR

silver monochloride
type: Class
subclass of: CHEBI_33968
subclass of: CHEBI_36093
imported from: chebi.owl
formula: AgCl
inchi: InChI=1S/Ag.ClH/h;1H/q+1;/p-1
inchikey: HKZLPVFGJNLROG-UHFFFAOYSA-M
mass: 143.32090
monoisotopicmass: 141.874
smiles: [Cl-].[Ag+]
database_cross_reference: CAS:7783-90-6
database_cross_reference: Gmelin:122614
database_cross_reference: MolBase:739
has_exact_synonym: silver monochloride
has_exact_synonym: silver(1+) chloride
has_exact_synonym: silver(I) chloride
has_obo_namespace: chebi_ontology
has_related_synonym: AgCl
has_related_synonym: Silver chloride
has_related_synonym: [AgCl]
id: CHEBI:30341
in_subset: 3 STAR

ethylenediamine
type: Class
subclass of: CHEBI_35411
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_42266
definition: An alkane-alpha,omega-diamine in which the alkane is ethane.
imported from: chebi.owl
formula: C2H8N2
inchi: InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
inchikey: PIICEJLVQHRZGT-UHFFFAOYSA-N
mass: 60.09840
monoisotopicmass: 60.069
smiles: NCCN
database_cross_reference: Beilstein:605263
database_cross_reference: CAS:107-15-3
database_cross_reference: Gmelin:1098
database_cross_reference: HMDB:HMDB0031225
database_cross_reference: KEGG:D01114
database_cross_reference: MetaCyc:CPD-3682
database_cross_reference: PDBeChem:EDN
database_cross_reference: PMID:21616561
database_cross_reference: PMID:3692019
database_cross_reference: PMID:7070713
database_cross_reference: Reaxys:605263
database_cross_reference: Wikipedia:Ethylenediamine
has_exact_synonym: ethane-1,2-diamine
has_exact_synonym: ethylenediamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-ethanediamine
has_related_synonym: en
id: CHEBI:30347
in_subset: 3 STAR

2,3,2-tetramine
type: Class
subclass of: CHEBI_39166
subclass of: CHEBI_39474
imported from: chebi.owl
formula: C7H20N4
inchi: InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2
inchikey: UWMHHZFHBCYGCV-UHFFFAOYSA-N
mass: 160.26066
monoisotopicmass: 160.169
smiles: NCCNCCCNCCN
database_cross_reference: Beilstein:1742732
database_cross_reference: CAS:4741-99-5
database_cross_reference: Gmelin:27228
has_exact_synonym: 2,3,2-tetramine
has_exact_synonym: N,N'-bis(2-aminoethyl)propane-1,3-diamine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4,8,11-tetraazaundecane
has_related_synonym: 1,4,8,11-tetrazaundecane
has_related_synonym: 1,9-diamino-3,7-diazanonane
has_related_synonym: 2,3,2-tet
has_related_synonym: 3,7-diazanonane-1,9-diamine
has_related_synonym: N,N'-bis(2-aminoethyl)-1,3-propanediamine
has_related_synonym: ethylenetrimethyleneethylenetetramine
id: CHEBI:30348
in_subset: 3 STAR

neopentane
type: Class
subclass of: alkane
imported from: chebi.owl
formula: C5H12
inchi: InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
inchikey: CRSOQBOWXPBRES-UHFFFAOYSA-N
mass: 72.14878
monoisotopicmass: 72.094
smiles: CC(C)(C)C
database_cross_reference: Beilstein:1730722
database_cross_reference: CAS:463-82-1
database_cross_reference: Gmelin:1850
has_exact_synonym: 2,2-dimethylpropane
has_exact_synonym: neopentane
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)4C
id: CHEBI:30358
in_subset: 3 STAR

isopentane
type: Class
subclass of: alkane
definition: An alkane that is butane substituted by a methyl group at position 2.
imported from: chebi.owl
formula: C5H12
inchi: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
inchikey: QWTDNUCVQCZILF-UHFFFAOYSA-N
mass: 72.14878
monoisotopicmass: 72.094
smiles: CCC(C)C
database_cross_reference: Beilstein:1730723
database_cross_reference: CAS:78-78-4
database_cross_reference: Gmelin:49318
database_cross_reference: PMID:21481069
database_cross_reference: PMID:23904008
database_cross_reference: PMID:24833189
database_cross_reference: PMID:24932627
database_cross_reference: Reaxys:1730723
database_cross_reference: Wikipedia:Isopentane
has_exact_synonym: 2-methylbutane
has_exact_synonym: isopentane
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)2CH-CH2-CH3
has_related_synonym: 1,1,2-trimethylethane
has_related_synonym: 1,1-dimethylpropane
has_related_synonym: R-601a
has_related_synonym: dimethylethylmethane
has_related_synonym: iso-C5H12
has_related_synonym: iso-pentane
has_related_synonym: isoamylhydride
id: CHEBI:30362
in_subset: 3 STAR

isobutane
type: Class
subclass of: gas molecular entity
subclass of: alkane
definition: An alkane that is propane substituted by a methyl group at position 2.
imported from: chebi.owl
formula: C4H10
inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
inchikey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
mass: 58.12220
monoisotopicmass: 58.078
smiles: CC(C)C
database_cross_reference: Beilstein:1730720
database_cross_reference: CAS:75-28-5
database_cross_reference: Gmelin:1301
database_cross_reference: KEGG:D04623
database_cross_reference: PMID:24179026
database_cross_reference: PMID:24464945
database_cross_reference: Reaxys:1730720
database_cross_reference: Wikipedia:Isobutane
has_exact_synonym: 2-methylpropane
has_exact_synonym: isobutane
has_obo_namespace: chebi_ontology
has_related_synonym: (CH3)2CH-CH3
has_related_synonym: E943b
has_related_synonym: R-600a
id: CHEBI:30363
in_subset: 3 STAR

nickel(1+)
type: Class
subclass of: monoatomic monocation
subclass of: nickel cation
imported from: chebi.owl
formula: Ni
inchi: InChI=1S/Ni/q+1
inchikey: YWMAPNNZOCSAPF-UHFFFAOYSA-N
mass: 58.69340
monoisotopicmass: 57.935
smiles: [Ni+]
database_cross_reference: CAS:14903-34-5
database_cross_reference: Gmelin:15198
has_exact_synonym: nickel(1+)
has_exact_synonym: nickel(1+) ion
has_exact_synonym: nickel(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ni(+)
has_related_synonym: Ni+
has_related_synonym: Nickel cation
has_related_synonym: Nickel, ion (Ni1+)
id: CHEBI:30399
in_subset: 3 STAR

cobalamin
type: Class
subclass of: cobalamins
definition: A cobalt-corrinoid hexaamide that is cobalamin with the oxidation state of the central cobalt atom unspecified.
imported from: chebi.owl
database_cross_reference: COMe:MOL000036
database_cross_reference: PDBeChem:B12
database_cross_reference: PMID:11371572
database_cross_reference: PMID:15181872
has_exact_synonym: COBALAMIN
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide
has_exact_synonym: cobalamin
has_obo_namespace: chebi_ontology
id: CHEBI:30411
in_subset: 3 STAR

monoatomic dication
type: Class
subclass of: monoatomic cation
imported from: chebi.owl
mass: 0.00000
smiles: [*++]
has_alternative_id: CHEBI:23856
has_alternative_id: CHEBI:4665
database_cross_reference: KEGG:C00572
has_obo_namespace: chebi_ontology
has_related_synonym: Divalent cation
has_related_synonym: divalent cation
has_related_synonym: divalent inorganic cations
has_related_synonym: monoatomic dications
id: CHEBI:30412
in_subset: 3 STAR

heme
type: Class
subclass of: metalloporphyrin
subclass of: CHEBI_33892
subclass of: CHEBI_33909
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A heme is any tetrapyrrolic chelate of iron.
imported from: chebi.owl
has_alternative_id: CHEBI:14386
has_alternative_id: CHEBI:24491
database_cross_reference: COMe:MOL000025
database_cross_reference: DrugBank:DB03014
database_cross_reference: KEGG:C00032
has_exact_synonym: heme
has_exact_synonym: hemes
has_obo_namespace: chebi_ontology
has_related_synonym: Haem
has_related_synonym: haem
has_related_synonym: haeme
has_related_synonym: hem
has_related_synonym: hemos
id: CHEBI:30413
in_subset: 3 STAR

astatide
type: Class
subclass of: halide anion
subclass of: CHEBI_37138
imported from: chebi.owl
formula: At
inchi: InChI=1S/At/q-1
inchikey: VDAZFUUMKCQRLN-UHFFFAOYSA-N
mass: 210.00000
monoisotopicmass: 193.000
smiles: [At-]
database_cross_reference: Gmelin:473904
has_exact_synonym: astatide
has_exact_synonym: astatide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: At(-)
id: CHEBI:30417
in_subset: 3 STAR

indium(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_37115
imported from: chebi.owl
formula: In
inchi: InChI=1S/In/q+1
inchikey: PIPQOOWEMLRYEJ-UHFFFAOYSA-N
mass: 114.81800
monoisotopicmass: 114.904
smiles: [In+]
database_cross_reference: Gmelin:39357
has_exact_synonym: indium(1+)
has_exact_synonym: indium(1+) ion
has_exact_synonym: indium(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: In(+)
id: CHEBI:30433
in_subset: 3 STAR

thallium(3+)
type: Class
subclass of: monoatomic trication
subclass of: CHEBI_37109
imported from: chebi.owl
formula: Tl
inchi: InChI=1S/Tl/q+3
inchikey: XWVKTOHUMPLABF-UHFFFAOYSA-N
mass: 204.38330
monoisotopicmass: 204.974
smiles: [Tl+3]
database_cross_reference: CAS:14627-67-9
has_exact_synonym: thallium(3+)
has_exact_synonym: thallium(3+) ion
has_exact_synonym: thallium(III) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Thallium, ion
has_related_synonym: Tl(3+)
id: CHEBI:30439
in_subset: 3 STAR

tellurium atom
type: Class
subclass of: CHEBI_33250
subclass of: CHEBI_33303
imported from: chebi.owl
formula: Te
inchi: InChI=1S/Te
inchikey: PORWMNRCUJJQNO-UHFFFAOYSA-N
mass: 127.60000
monoisotopicmass: 129.906
smiles: [Te]
database_cross_reference: CAS:13494-80-9
database_cross_reference: Gmelin:16309
database_cross_reference: WebElements:Te
has_exact_synonym: tellurium
has_obo_namespace: chebi_ontology
has_related_synonym: 52Te
has_related_synonym: Te
has_related_synonym: Tellur
has_related_synonym: tellure
has_related_synonym: tellurium
has_related_synonym: teluro
id: CHEBI:30452
in_subset: 3 STAR

orthotellurate(6-)
type: Class
subclass of: CHEBI_36289
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36288
imported from: chebi.owl
formula: O6Te
inchi: InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6
inchikey: FXADMRZICBQPQY-UHFFFAOYSA-H
mass: 223.59640
monoisotopicmass: 225.876
smiles: [O-][Te]([O-])([O-])([O-])([O-])[O-]
database_cross_reference: Gmelin:260417
has_exact_synonym: hexaoxidotellurate(6-)
has_exact_synonym: hexaoxotellurate(6-)
has_exact_synonym: hexaoxotellurate(VI)
has_exact_synonym: orthotellurate
has_obo_namespace: chebi_ontology
has_related_synonym: TeO6(6-)
has_related_synonym: [TeO6](6-)
id: CHEBI:30462
in_subset: 3 STAR

tellurate
type: Class
subclass of: CHEBI_33520
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_36287
imported from: chebi.owl
formula: O4Te
inchi: InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
inchikey: XHGGEBRKUWZHEK-UHFFFAOYSA-L
mass: 191.59760
monoisotopicmass: 193.886
smiles: [O-][Te]([O-])(=O)=O
database_cross_reference: Gmelin:100877
has_exact_synonym: tellurate
has_exact_synonym: tetraoxidotellurate(2-)
has_exact_synonym: tetraoxotellurate(2-)
has_exact_synonym: tetraoxotellurate(VI)
has_obo_namespace: chebi_ontology
has_related_synonym: TeO4(2-)
has_related_synonym: [TeO4](2-)
id: CHEBI:30464
in_subset: 3 STAR

tin(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Sn
inchi: InChI=1S/Sn/q+2
inchikey: IUTCEZPPWBHGIX-UHFFFAOYSA-N
mass: 118.71000
monoisotopicmass: 119.902
smiles: [Sn++]
database_cross_reference: CAS:22541-90-8
database_cross_reference: Gmelin:6867
has_exact_synonym: tin(2+)
has_exact_synonym: tin(2+) ion
has_exact_synonym: tin(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Sn(2+)
has_related_synonym: Tin, ion (Sn2+)
id: CHEBI:30475
in_subset: 3 STAR

tin(4+)
type: Class
subclass of: monoatomic tetracation
subclass of: tin molecular entity
imported from: chebi.owl
formula: Sn
inchi: InChI=1S/Sn/q+4
inchikey: SYRHIZPPCHMRIT-UHFFFAOYSA-N
mass: 118.71000
monoisotopicmass: 119.902
smiles: [Sn+4]
database_cross_reference: CAS:22537-50-4
database_cross_reference: Gmelin:7616
has_exact_synonym: tin(4+)
has_exact_synonym: tin(4+) ion
has_exact_synonym: tin(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Sn(4+)
has_related_synonym: Tin, ion (Sn4+)
id: CHEBI:30476
in_subset: 3 STAR

tellurite
type: Class
subclass of: CHEBI_33520
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33522
imported from: chebi.owl
formula: O3Te
inchi: InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2
inchikey: SITVSCPRJNYAGV-UHFFFAOYSA-L
mass: 175.59820
monoisotopicmass: 177.891
smiles: [O-][Te]([O-])=O
database_cross_reference: CAS:15852-22-9
database_cross_reference: Gmelin:100741
database_cross_reference: Wikipedia:Tellurite_(ion)
has_exact_synonym: tellurite
has_exact_synonym: trioxidotellurate(2-)
has_exact_synonym: trioxotellurate(2-)
has_exact_synonym: trioxotellurate(IV)
has_obo_namespace: chebi_ontology
has_related_synonym: TeO3(2-)
has_related_synonym: Tellurate (TeO3(2-))
has_related_synonym: [TeO3](2-)
id: CHEBI:30477
in_subset: 3 STAR

beryllium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_39132
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Be
inchi: InChI=1S/Be/q+2
inchikey: PWOSZCQLSAMRQW-UHFFFAOYSA-N
mass: 9.01218
monoisotopicmass: 9.012
smiles: [Be++]
database_cross_reference: CAS:22537-20-8
database_cross_reference: Gmelin:6849
has_exact_synonym: beryllium(2+)
has_exact_synonym: beryllium(2+) ion
has_exact_synonym: beryllium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Be(2+)
id: CHEBI:30502
in_subset: 3 STAR

beryllium(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_39132
imported from: chebi.owl
formula: Be
inchi: InChI=1S/Be/q+1
inchikey: FSZJGTOCGOQRRE-UHFFFAOYSA-N
mass: 9.01218
monoisotopicmass: 9.012
smiles: [Be+]
database_cross_reference: CAS:14701-08-7
has_exact_synonym: beryllium(1+)
has_exact_synonym: beryllium(1+) ion
has_exact_synonym: beryllium(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Be(+)
id: CHEBI:30503
in_subset: 3 STAR

molybdenum(5+)
type: Class
subclass of: CHEBI_33422
subclass of: CHEBI_37239
imported from: chebi.owl
formula: Mo
inchi: InChI=1S/Mo/q+5
inchikey: UMOJXGMTIHBUTN-UHFFFAOYSA-N
mass: 95.94000
monoisotopicmass: 97.905
smiles: [Mo+5]
database_cross_reference: CAS:22541-84-0
database_cross_reference: Gmelin:17731
has_exact_synonym: molybdenum(5+)
has_exact_synonym: molybdenum(5+) ion
has_exact_synonym: molybdenum(V) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Mo(5+)
has_related_synonym: Molybdenum, ion (Mo5+)
id: CHEBI:30511
in_subset: 3 STAR

tungsten(5+)
type: Class
subclass of: CHEBI_33422
subclass of: CHEBI_60401
imported from: chebi.owl
formula: W
inchi: InChI=1S/W/q+5
inchikey: IWIACDUBSJLWEJ-UHFFFAOYSA-N
mass: 183.84000
monoisotopicmass: 183.951
smiles: [W+5]
has_exact_synonym: tungsten(5+)
has_exact_synonym: tungsten(5+) ion
has_exact_synonym: tungsten(V) cation
has_obo_namespace: chebi_ontology
has_related_synonym: W(5+)
id: CHEBI:30516
in_subset: 3 STAR

tungsten(4+)
type: Class
subclass of: monoatomic tetracation
subclass of: CHEBI_60401
imported from: chebi.owl
formula: W
inchi: InChI=1S/W/q+4
inchikey: YFGRPIXHCIXTLM-UHFFFAOYSA-N
mass: 183.84000
monoisotopicmass: 183.951
smiles: [W+4]
database_cross_reference: Gmelin:105686
has_exact_synonym: tungsten(4+)
has_exact_synonym: tungsten(4+) ion
has_exact_synonym: tungsten(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: W(4+)
id: CHEBI:30517
in_subset: 3 STAR

1-aminocyclopropanecarboxylate
type: Class
subclass of: CHEBI_33558
definition: An alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid.
imported from: chebi.owl
formula: C4H6NO2
inchi: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1
inchikey: PAJPWUMXBYXFCZ-UHFFFAOYSA-M
mass: 100.09598
monoisotopicmass: 100.040
smiles: NC1(CC1)C([O-])=O
has_alternative_id: CHEBI:11251
has_alternative_id: CHEBI:19026
database_cross_reference: Beilstein:5501203
database_cross_reference: KEGG:C01234
database_cross_reference: UM-BBD_compID:c0352
has_exact_synonym: 1-aminocyclopropane-1-carboxylate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-aminocyclopropane-1-carboxylate
has_related_synonym: ACC
id: CHEBI:30526
in_subset: 3 STAR

flavin
type: Class
subclass of: CHEBI_38925
definition: A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position.
imported from: chebi.owl
formula: C12H9N4O2R
mass: 241.22550
monoisotopicmass: 241.073
smiles: Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C
has_alternative_id: CHEBI:24042
has_alternative_id: CHEBI:5073
database_cross_reference: KEGG:C00176
has_exact_synonym: Flavin
has_exact_synonym: flavins
has_obo_namespace: chebi_ontology
id: CHEBI:30527
in_subset: 3 STAR

nitritocobalamin
type: Class
subclass of: cobalamins
imported from: chebi.owl
formula: C62H88CoN14O16P
inchikey: UUWYBLVKLIHDAU-WZHZPDAFSA-K
mass: 1375.35384
monoisotopicmass: 1374.557
database_cross_reference: CAS:20623-13-6
has_exact_synonym: Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide
has_exact_synonym: nitritocobalamin
has_obo_namespace: chebi_ontology
has_related_synonym: Vitamin B12c
has_related_synonym: vitamin B-12c
id: CHEBI:30529
in_subset: 3 STAR

pimelic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: pimelate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: pimelate(1-)
definition: An alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5.
imported from: chebi.owl
formula: C7H12O4
inchi: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
inchikey: WLJVNTCWHIRURA-UHFFFAOYSA-N
mass: 160.16778
monoisotopicmass: 160.074
smiles: OC(=O)CCCCCC(O)=O
has_alternative_id: CHEBI:20709
has_alternative_id: CHEBI:24517
has_alternative_id: CHEBI:44980
database_cross_reference: Beilstein:1210024
database_cross_reference: CAS:111-16-0
database_cross_reference: DrugBank:DB01856
database_cross_reference: Gmelin:261058
database_cross_reference: HMDB:HMDB0000857
database_cross_reference: KEGG:C02656
database_cross_reference: KNApSAcK:C00001199
database_cross_reference: LIPID_MAPS_instance:LMFA01170051
database_cross_reference: MetaCyc:CPD-205
database_cross_reference: PDBeChem:PML
database_cross_reference: PMID:20693992
database_cross_reference: PMID:21437340
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24486440
database_cross_reference: Reaxys:1210024
database_cross_reference: Wikipedia:Pimelic_acid
has_exact_synonym: PIMELIC ACID
has_exact_synonym: Pimelic acid
has_exact_synonym: heptanedioic acid
has_exact_synonym: pimelic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,5-pentanedicarboxylic acid
has_related_synonym: 6-carboxyhexanoic acid
has_related_synonym: Heptanedioic acid
has_related_synonym: Pimelate
id: CHEBI:30531
in_subset: 3 STAR

germanium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Ge
inchi: InChI=1S/Ge/q+2
inchikey: IMJFOQOIQKIVNJ-UHFFFAOYSA-N
mass: 72.61000
monoisotopicmass: 73.921
smiles: [Ge++]
database_cross_reference: Gmelin:30724
has_exact_synonym: germanium(2+)
has_exact_synonym: germanium(2+) ion
has_exact_synonym: germanium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ge(2+)
id: CHEBI:30549
in_subset: 3 STAR

germanium(4+)
type: Class
subclass of: monoatomic tetracation
imported from: chebi.owl
formula: Ge
inchi: InChI=1S/Ge/q+4
inchikey: CULSIAXQVSZNSV-UHFFFAOYSA-N
mass: 72.61000
monoisotopicmass: 73.921
smiles: [Ge+4]
database_cross_reference: Gmelin:7607
has_exact_synonym: germanium(4+)
has_exact_synonym: germanium(4+) ion
has_exact_synonym: germanium(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ge(4+)
id: CHEBI:30550
in_subset: 3 STAR

germide(4-)
type: Class
subclass of: CHEBI_33584
subclass of: CHEBI_50086
imported from: chebi.owl
formula: Ge
inchi: InChI=1S/Ge/q-4
inchikey: JDUHXLSMNANTJB-UHFFFAOYSA-N
mass: 72.61000
monoisotopicmass: 73.921
smiles: [Ge-4]
has_exact_synonym: germide(4-)
has_obo_namespace: chebi_ontology
has_related_synonym: Ge(4-)
has_related_synonym: germide
id: CHEBI:30556
in_subset: 3 STAR

silicon dioxide
type: Class
subclass of: CHEBI_33327
definition: A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.
imported from: chebi.owl
formula: O2Si
inchi: InChI=1S/O2Si/c1-3-2
inchikey: VYPSYNLAJGMNEJ-UHFFFAOYSA-N
mass: 60.08430
monoisotopicmass: 59.967
smiles: O=[Si]=O
database_cross_reference: CAS:7631-86-9
database_cross_reference: Drug_Central:4284
database_cross_reference: Gmelin:200274
database_cross_reference: KEGG:C19572
database_cross_reference: MolBase:887
database_cross_reference: PMID:8991630
database_cross_reference: Reaxys:3902804
has_exact_synonym: silicon dioxide
has_exact_synonym: silicon(IV) oxide
has_obo_namespace: chebi_ontology
has_related_synonym: (SiO2)n
has_related_synonym: Kieselsaeureanhydrid
has_related_synonym: SiO2
has_related_synonym: Silica, amorphous
has_related_synonym: Siliziumdioxid
has_related_synonym: [SiO2]
has_related_synonym: silica
has_related_synonym: silicic anhydride
id: CHEBI:30563
in_subset: 3 STAR

gamma-aminobutyrate
type: Class
subclass of: CHEBI_71666
subclass of: Restriction
  on property: has functional parent
  some values from: butyrate
subclass of: Restriction
  on property: is conjugate base of
  some values from: gamma-aminobutyric acid
definition: An gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid.
imported from: chebi.owl
formula: C4H8NO2
inchi: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1
inchikey: BTCSSZJGUNDROE-UHFFFAOYSA-M
mass: 102.11186
monoisotopicmass: 102.056
smiles: NCCCC([O-])=O
has_alternative_id: CHEBI:11961
has_alternative_id: CHEBI:20317
database_cross_reference: Beilstein:3536873
database_cross_reference: Gmelin:559138
database_cross_reference: KEGG:C00334
database_cross_reference: PMID:12509893
database_cross_reference: Reaxys:3536873
has_exact_synonym: 4-aminobutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Amino-butyrat
has_related_synonym: 4-Aminobutylate
has_related_synonym: 4-aminobutanoic acid ion (1-)
has_related_synonym: 4-aminobutyrate
has_related_synonym: gamma-aminobutanoate
has_related_synonym: gamma-aminobutyrate anion
id: CHEBI:30566
in_subset: 3 STAR

silicon(1+)
type: Class
subclass of: monoatomic monocation
subclass of: CHEBI_37763
imported from: chebi.owl
formula: Si
inchi: InChI=1S/Si/q+1
inchikey: FSLGCYNKXXIWGJ-UHFFFAOYSA-N
mass: 28.08550
monoisotopicmass: 27.977
smiles: [Si+]
database_cross_reference: CAS:14067-07-3
has_exact_synonym: silicon(1+)
has_exact_synonym: silicon(1+) ion
has_exact_synonym: silicon(I) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Si(+)
has_related_synonym: Silicon cation
id: CHEBI:30582
in_subset: 3 STAR

silicon(4+)
type: Class
subclass of: monoatomic tetracation
subclass of: CHEBI_37763
imported from: chebi.owl
formula: Si
inchi: InChI=1S/Si/q+4
inchikey: RWMKKWXZFRMVPB-UHFFFAOYSA-N
mass: 28.08550
monoisotopicmass: 27.977
smiles: [Si+4]
has_exact_synonym: silicon(4+)
has_exact_synonym: silicon(4+) ion
has_exact_synonym: silicon(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Si(4+)
id: CHEBI:30584
in_subset: 3 STAR

silicide(1-)
type: Class
subclass of: CHEBI_33429
subclass of: CHEBI_37763
imported from: chebi.owl
formula: Si
inchi: InChI=1S/Si/q-1
inchikey: HJELPJZFDFLHEY-UHFFFAOYSA-N
mass: 28.08550
monoisotopicmass: 27.977
smiles: [Si-]
database_cross_reference: CAS:14337-02-1
has_exact_synonym: silicide(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: Si(-)
has_related_synonym: Silicon anion
has_related_synonym: silicide(-I)
id: CHEBI:30585
in_subset: 3 STAR

D-glucarate(2-)
type: Class
subclass of: glucarate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_33801
definition: Dicarboxylate anion of D-glucaric acid; major species at pH 7.3.
imported from: chebi.owl
formula: C6H8O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1
inchikey: DSLZVSRJTYRBFB-LLEIAEIESA-L
mass: 208.12292
monoisotopicmass: 208.022
smiles: O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O
has_alternative_id: CHEBI:12953
has_alternative_id: CHEBI:20980
has_alternative_id: CHEBI:42731
database_cross_reference: Beilstein:3909239
database_cross_reference: Gmelin:407929
database_cross_reference: KEGG:C00818
database_cross_reference: PDBeChem:GKR
has_exact_synonym: (2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate
has_exact_synonym: D-glucarate
has_obo_namespace: chebi_ontology
has_related_synonym: D-GLUCARATE
has_related_synonym: D-glucarate
id: CHEBI:30612
in_subset: 3 STAR

glucarate(2-)
type: Class
subclass of: CHEBI_48914
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35392
definition: A glucaric acid anion that is the dianion obtained by the deprotonation of both the carboxy groups of glucaric acid.
imported from: chebi.owl
has_alternative_id: CHEBI:14311
has_alternative_id: CHEBI:24256
has_exact_synonym: glucarate
has_obo_namespace: chebi_ontology
has_related_synonym: glucarate
id: CHEBI:30613
in_subset: 3 STAR

2,4-divinyl protochlorophyllide a
type: Class
subclass of: methyl ester
subclass of: protochlorophyllides
subclass of: CHEBI_36244
definition: A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions.
imported from: chebi.owl
formula: C35H30MgN4O5
inchi: InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
inchikey: YXBIPIDDNARELO-KKNVGXODSA-L
mass: 610.94200
monoisotopicmass: 610.207
has_alternative_id: CHEBI:14186
has_alternative_id: CHEBI:19362
has_alternative_id: CHEBI:29578
database_cross_reference: Beilstein:7511448
database_cross_reference: CAS:18433-30-2
database_cross_reference: KEGG:C11831
has_exact_synonym: {3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
has_obo_namespace: chebi_ontology
has_related_synonym: 2,4-Divinylprotochlorophyllide
has_related_synonym: Divinyl protochlorophyllide
has_related_synonym: Divinylprotochlorophyllide
has_related_synonym: Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester
has_related_synonym: Mg-2,4-Divinylpheoporphyrin
id: CHEBI:30619
in_subset: 3 STAR

oxalate(2-)
type: Class
subclass of: oxalate
subclass of: dicarboxylic acid dianion
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_46904
definition: A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid.
imported from: chebi.owl
formula: C2O4
inchi: InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
inchikey: MUBZPKHOEPUJKR-UHFFFAOYSA-L
mass: 88.01900
monoisotopicmass: 87.980
smiles: [O-]C(=O)C([O-])=O
has_alternative_id: CHEBI:14702
has_alternative_id: CHEBI:25729
has_alternative_id: CHEBI:44820
database_cross_reference: Beilstein:1905970
database_cross_reference: CAS:338-70-5
database_cross_reference: Gmelin:2207
database_cross_reference: KEGG:C00209
database_cross_reference: PDBeChem:OXL
database_cross_reference: Reaxys:1905970
database_cross_reference: UM-BBD_compID:c0017
has_exact_synonym: ethanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: OXALATE ION
has_related_synonym: ethanedioic acid, ion(2-)
has_related_synonym: ox
has_related_synonym: oxalate
id: CHEBI:30623
in_subset: 3 STAR

molybdenum trioxide
type: Class
subclass of: CHEBI_37775
imported from: chebi.owl
formula: MoO3
inchi: InChI=1S/Mo.3O
inchikey: JKQOBWVOAYFWKG-UHFFFAOYSA-N
mass: 143.93820
monoisotopicmass: 145.890
smiles: O=[Mo](=O)=O
database_cross_reference: CAS:1313-27-5
database_cross_reference: Gmelin:100822
database_cross_reference: MolBase:526
has_exact_synonym: molybdenum trioxide
has_exact_synonym: molybdenum(6+) oxide
has_exact_synonym: molybdenum(VI) oxide
has_obo_namespace: chebi_ontology
has_related_synonym: MoO3
has_related_synonym: [MoO3]
id: CHEBI:30627
in_subset: 3 STAR

diethylenetriamine
type: Class
subclass of: CHEBI_38751
subclass of: CHEBI_39474
imported from: chebi.owl
formula: C4H13N3
inchi: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
inchikey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
mass: 103.16624
monoisotopicmass: 103.111
smiles: NCCNCCN
database_cross_reference: Beilstein:605314
database_cross_reference: CAS:111-40-0
database_cross_reference: Gmelin:2392
has_exact_synonym: N-(2-aminoethyl)ethane-1,2-diamine
has_exact_synonym: diethylenetriamine
has_obo_namespace: chebi_ontology
has_related_synonym: dien
id: CHEBI:30629
in_subset: 3 STAR

ruthenium(4+)
type: Class
subclass of: monoatomic tetracation
imported from: chebi.owl
formula: Ru
inchi: InChI=1S/Ru/q+4
inchikey: RADGOBKLTHEUQO-UHFFFAOYSA-N
mass: 101.07000
monoisotopicmass: 101.904
smiles: [Ru+4]
database_cross_reference: Gmelin:186933
has_exact_synonym: ruthenium(4+)
has_exact_synonym: ruthenium(4+) ion
has_exact_synonym: ruthenium(IV) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ru(4+)
id: CHEBI:30685
in_subset: 3 STAR

ruthenium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Ru
inchi: InChI=1S/Ru/q+2
inchikey: YAYGSLOSTXKUBW-UHFFFAOYSA-N
mass: 101.07000
monoisotopicmass: 101.904
smiles: [Ru++]
database_cross_reference: CAS:22541-59-9
database_cross_reference: Gmelin:85872
has_exact_synonym: ruthenium(2+)
has_exact_synonym: ruthenium(2+) ion
has_exact_synonym: ruthenium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Ru(2+)
has_related_synonym: Ruthenium, ion(2+)
id: CHEBI:30686
in_subset: 3 STAR

osmium(2+)
type: Class
subclass of: monoatomic dication
subclass of: CHEBI_60240
imported from: chebi.owl
formula: Os
inchi: InChI=1S/Os/q+2
inchikey: MQZFZDIZKWNWFX-UHFFFAOYSA-N
mass: 190.23000
monoisotopicmass: 191.961
smiles: [Os++]
database_cross_reference: Gmelin:104915
has_exact_synonym: osmium(2+)
has_exact_synonym: osmium(2+) ion
has_exact_synonym: osmium(II) cation
has_obo_namespace: chebi_ontology
has_related_synonym: Os(2+)
id: CHEBI:30691
in_subset: 3 STAR

ethylene glycol
type: Class
subclass of: glycol
subclass of: ethanediol
subclass of: Restriction
  on property: has role
  some values from: metabolite
definition: A 1,2-glycol compound produced via reaction of ethylene oxide with water.
imported from: chebi.owl
formula: C2H6O2
inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
inchikey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
mass: 62.06784
monoisotopicmass: 62.037
smiles: OCCO
has_alternative_id: CHEBI:21317
has_alternative_id: CHEBI:42277
has_alternative_id: CHEBI:5473
database_cross_reference: Beilstein:505945
database_cross_reference: CAS:107-21-1
database_cross_reference: Gmelin:943
database_cross_reference: KEGG:C01380
database_cross_reference: KEGG:C15588
database_cross_reference: KNApSAcK:C00007409
database_cross_reference: MetaCyc:GLYCOL
database_cross_reference: PDBeChem:EDO
database_cross_reference: PMID:10349109
database_cross_reference: PMID:15716482
database_cross_reference: PMID:16901854
database_cross_reference: PMID:17186009
database_cross_reference: PMID:17336832
database_cross_reference: PMID:17439666
database_cross_reference: PMID:17979222
database_cross_reference: PMID:18612987
database_cross_reference: PMID:23764541
database_cross_reference: PMID:23827374
database_cross_reference: PMID:24045699
database_cross_reference: PMID:24643482
database_cross_reference: PMID:25108762
database_cross_reference: PMID:9463526
database_cross_reference: Reaxys:505945
database_cross_reference: UM-BBD_compID:c0542
database_cross_reference: Wikipedia:Ethylene_Glycol
has_exact_synonym: Ethylene glycol
has_exact_synonym: ethane-1,2-diol
has_exact_synonym: ethylene glycol
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Dihydroxyethane
has_related_synonym: 1,2-ETHANEDIOL
has_related_synonym: 1,2-Ethanediol
has_related_synonym: 2-Hydroxyethanol
has_related_synonym: Ethanediol
has_related_synonym: Glycol
has_related_synonym: HO-CH2-CH2-OH
has_related_synonym: Monoethylene glycol
id: CHEBI:30742
in_subset: 3 STAR

oxaloacetic acid
type: Class
subclass of: CHEBI_36145
subclass of: CHEBI_66873
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: has functional parent
  some values from: succinic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: oxaloacetate(2-)
definition: An oxodicarboxylic acid that is succinic acid bearing a single oxo group.
imported from: chebi.owl
formula: C4H4O5
inchi: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
inchikey: KHPXUQMNIQBQEV-UHFFFAOYSA-N
mass: 132.07160
monoisotopicmass: 132.006
smiles: OC(=O)CC(=O)C(O)=O
has_alternative_id: CHEBI:24959
has_alternative_id: CHEBI:25734
has_alternative_id: CHEBI:7812
database_cross_reference: Beilstein:1705475
database_cross_reference: CAS:328-42-7
database_cross_reference: Gmelin:1042886
database_cross_reference: HMDB:HMDB0000223
database_cross_reference: KEGG:C00036
database_cross_reference: KNApSAcK:C00001197
database_cross_reference: MetaCyc:OXALACETIC_ACID
database_cross_reference: PDBeChem:OAA
database_cross_reference: PMID:17190852
database_cross_reference: PMID:21825143
database_cross_reference: PMID:22451473
database_cross_reference: Patent:US2011064679
database_cross_reference: Reaxys:1705475
database_cross_reference: Wikipedia:Oxaloacetic_acid
has_exact_synonym: 2-oxobutanedioic acid
has_exact_synonym: Oxaloacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Oxobutanedioic acid
has_related_synonym: 2-oxosuccinic acid
has_related_synonym: 3-carboxy-3-oxopropanoic acid
has_related_synonym: OAA
has_related_synonym: Oxalacetic acid
has_related_synonym: Oxosuccinic acid
has_related_synonym: keto-succinic acid
has_related_synonym: ketosuccinic acid
has_related_synonym: oxobutanedioic acid
id: CHEBI:30744
in_subset: 3 STAR

phenylacetic acid
type: Class
subclass of: benzenes
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: acetic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: phenylacetate
definition: A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.
imported from: chebi.owl
formula: C8H8O2
inchi: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
inchikey: WLJVXDMOQOGPHL-UHFFFAOYSA-N
mass: 136.14792
monoisotopicmass: 136.052
smiles: OC(=O)Cc1ccccc1
has_alternative_id: CHEBI:25977
has_alternative_id: CHEBI:44686
has_alternative_id: CHEBI:8085
database_cross_reference: Beilstein:1099647
database_cross_reference: CAS:103-82-2
database_cross_reference: Drug_Central:4624
database_cross_reference: ECMDB:ECMDB04128
database_cross_reference: Gmelin:68976
database_cross_reference: HMDB:HMDB0000209
database_cross_reference: KEGG:C07086
database_cross_reference: KNApSAcK:C00000750
database_cross_reference: MetaCyc:PHENYLACETATE
database_cross_reference: PDBeChem:PAC
database_cross_reference: PMID:12147706
database_cross_reference: PMID:12569987
database_cross_reference: PMID:15057459
database_cross_reference: PMID:15506622
database_cross_reference: PMID:15646820
database_cross_reference: PMID:17622769
database_cross_reference: PMID:2083978
database_cross_reference: PMID:24587751
database_cross_reference: PMID:24631718
database_cross_reference: PMID:7544181
database_cross_reference: PMID:7716788
database_cross_reference: Reaxys:1099647
database_cross_reference: Wikipedia:Phenylacetic_acid
database_cross_reference: YMDB:YMDB00891
has_exact_synonym: Phenylacetic acid
has_exact_synonym: phenylacetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-PHENYLACETIC ACID
has_related_synonym: 2-Phenylethanoic acid
has_related_synonym: Benzeneacetic acid
has_related_synonym: Benzylformic acid
has_related_synonym: Omega-Phenylacetic acid
has_related_synonym: PA
has_related_synonym: alpha-toluic acid
has_related_synonym: benzeneacetic acid
has_related_synonym: omega-phenylacetic acid
id: CHEBI:30745
in_subset: 3 STAR

benzoic acid
type: Class
subclass of: benzoic acids
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: benzoate
definition: A compound comprising a benzene ring core carrying a carboxylic acid substituent.
imported from: chebi.owl
formula: C7H6O2
inchi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
inchikey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
mass: 122.12130
monoisotopicmass: 122.037
smiles: OC(=O)c1ccccc1
has_alternative_id: CHEBI:22722
has_alternative_id: CHEBI:3029
has_alternative_id: CHEBI:41051
database_cross_reference: Beilstein:636131
database_cross_reference: CAS:65-85-0
database_cross_reference: DrugBank:DB03793
database_cross_reference: Drug_Central:4664
database_cross_reference: Gmelin:2946
database_cross_reference: HMDB:HMDB0001870
database_cross_reference: KEGG:C00180
database_cross_reference: KEGG:C00539
database_cross_reference: KEGG:D00038
database_cross_reference: KNApSAcK:C00000207
database_cross_reference: LINCS:LSM-37118
database_cross_reference: MetaCyc:BENZOATE
database_cross_reference: PDBeChem:BEZ
database_cross_reference: PMID:16728954
database_cross_reference: PMID:17439666
database_cross_reference: PMID:18314336
database_cross_reference: Reaxys:636131
database_cross_reference: Wikipedia:Benzoic_Acid
database_cross_reference: YMDB:YMDB02301
has_exact_synonym: BENZOIC ACID
has_exact_synonym: Benzoic acid
has_exact_synonym: benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Aromatic carboxylic acid
has_related_synonym: Benzenecarboxylic acid
has_related_synonym: Benzeneformic acid
has_related_synonym: Benzenemethanoic acid
has_related_synonym: Benzoesaeure
has_related_synonym: Dracylic acid
has_related_synonym: E210
has_related_synonym: Phenylcarboxylic acid
has_related_synonym: Phenylformic acid
has_related_synonym: acide benzoique
id: CHEBI:30746
in_subset: 3 STAR

formic acid
type: Class
subclass of: monocarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: metabolite
subclass of: Restriction
  on property: is conjugate acid of
  some values from: formate
definition: 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.
imported from: chebi.owl
formula: CH2O2
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchikey: BDAGIHXWWSANSR-UHFFFAOYSA-N
mass: 46.02538
monoisotopicmass: 46.005
smiles: [H]C(O)=O
has_alternative_id: CHEBI:24082
has_alternative_id: CHEBI:42460
has_alternative_id: CHEBI:5145
database_cross_reference: Beilstein:1209246
database_cross_reference: CAS:64-18-6
database_cross_reference: DrugBank:DB01942
database_cross_reference: Gmelin:1008
database_cross_reference: HMDB:HMDB0000142
database_cross_reference: KEGG:C00058
database_cross_reference: KNApSAcK:C00001182
database_cross_reference: LIPID_MAPS_instance:LMFA01010040
database_cross_reference: MetaCyc:FORMATE
database_cross_reference: PDBeChem:FMT
database_cross_reference: PMID:12591956
database_cross_reference: PMID:14637377
database_cross_reference: PMID:15811469
database_cross_reference: PMID:16120414
database_cross_reference: PMID:16185830
database_cross_reference: PMID:16222862
database_cross_reference: PMID:16230297
database_cross_reference: PMID:16445901
database_cross_reference: PMID:16465784
database_cross_reference: PMID:18034701
database_cross_reference: PMID:18397576
database_cross_reference: PMID:22080171
database_cross_reference: PMID:22280475
database_cross_reference: PMID:22304812
database_cross_reference: PMID:22385261
database_cross_reference: PMID:22447125
database_cross_reference: PMID:22483350
database_cross_reference: PMID:22499553
database_cross_reference: PMID:22540994
database_cross_reference: PMID:22606986
database_cross_reference: PMID:22622393
database_cross_reference: PMID:3946945
database_cross_reference: PMID:7361809
database_cross_reference: Patent:CN101481304
database_cross_reference: Reaxys:1209246
database_cross_reference: Wikipedia:Formic_acid
has_exact_synonym: FORMIC ACID
has_exact_synonym: Formic acid
has_exact_synonym: formic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Acide formique
has_related_synonym: Ameisensaeure
has_related_synonym: H-COOH
has_related_synonym: HCO2H
has_related_synonym: HCOOH
has_related_synonym: Methanoic acid
has_related_synonym: aminic acid
has_related_synonym: bilorin
has_related_synonym: formylic acid
has_related_synonym: hydrogen carboxylic acid
has_related_synonym: methoic acid
id: CHEBI:30751
in_subset: 3 STAR

4-aminobenzoic acid
type: Class
subclass of: aminobenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 4-aminobenzoate
definition: An aminobenzoic acid in which the amino group is para to the carboxy group.
imported from: chebi.owl
formula: C7H7NO2
inchi: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
inchikey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
mass: 137.13600
monoisotopicmass: 137.048
smiles: Nc1ccc(cc1)C(O)=O
has_alternative_id: CHEBI:113372
has_alternative_id: CHEBI:1783
has_alternative_id: CHEBI:20315
has_alternative_id: CHEBI:44778
database_cross_reference: Beilstein:471605
database_cross_reference: CAS:150-13-0
database_cross_reference: DrugBank:DB02362
database_cross_reference: Drug_Central:2049
database_cross_reference: ECMDB:ECMDB01392
database_cross_reference: Gmelin:50150
database_cross_reference: HMDB:HMDB0001392
database_cross_reference: KEGG:C00568
database_cross_reference: KEGG:D02456
database_cross_reference: KNApSAcK:C00001401
database_cross_reference: PDBeChem:PAB
database_cross_reference: PMID:12039592
database_cross_reference: PMID:14745019
database_cross_reference: PMID:15115392
database_cross_reference: PMID:1527790
database_cross_reference: PMID:16290145
database_cross_reference: PMID:17149871
database_cross_reference: PMID:17743450
database_cross_reference: PMID:17800214
database_cross_reference: PMID:19469519
database_cross_reference: PMID:22767283
database_cross_reference: PMID:22994574
database_cross_reference: PMID:23063996
database_cross_reference: PMID:23084339
database_cross_reference: PMID:23144588
database_cross_reference: PMID:23471007
database_cross_reference: PMID:3599019
database_cross_reference: PMID:3820215
database_cross_reference: PMID:3950915
database_cross_reference: PMID:8411009
database_cross_reference: PMID:9406595
database_cross_reference: Reaxys:471605
database_cross_reference: Wikipedia:4-Aminobenzoic_Acid
database_cross_reference: YMDB:YMDB00493
has_exact_synonym: 4-AMINOBENZOIC ACID
has_exact_synonym: 4-Aminobenzoic acid
has_exact_synonym: 4-aminobenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Amino-4-carboxybenzene
has_related_synonym: 4-Amino-benzoic acid
has_related_synonym: 4-Aminobenzoesaeure
has_related_synonym: 4-Carboxyaniline
has_related_synonym: 4-Carboxyphenylamine
has_related_synonym: ABEE
has_related_synonym: PABA
has_related_synonym: gamma-Aminobenzoic acid
has_related_synonym: gamma-aminobenzoic acid
has_related_synonym: p-Aminobenzoesaeure
has_related_synonym: p-aminobenzoic acid
has_related_synonym: p-carboxyaniline
has_related_synonym: p-carboxyphenylamine
has_related_synonym: para-aminobenzoic acid
id: CHEBI:30753
in_subset: 3 STAR

anthranilic acid
type: Class
subclass of: aminobenzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: anthranilate
definition: An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.
imported from: chebi.owl
formula: C7H7NO2
inchi: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
inchikey: RWZYAGGXGHYGMB-UHFFFAOYSA-N
mass: 137.13600
monoisotopicmass: 137.048
smiles: Nc1ccccc1C(O)=O
has_alternative_id: CHEBI:22577
has_alternative_id: CHEBI:22578
has_alternative_id: CHEBI:2757
has_alternative_id: CHEBI:40980
database_cross_reference: Beilstein:471803
database_cross_reference: CAS:118-92-3
database_cross_reference: DrugBank:DB04166
database_cross_reference: Gmelin:3397
database_cross_reference: HMDB:HMDB0001123
database_cross_reference: KEGG:C00108
database_cross_reference: KNApSAcK:C00007382
database_cross_reference: MetaCyc:ANTHRANILATE
database_cross_reference: PDBeChem:BE2
database_cross_reference: PMID:11680877
database_cross_reference: PMID:19745702
database_cross_reference: PMID:20511543
database_cross_reference: PMID:22321994
database_cross_reference: PMID:22341575
database_cross_reference: PMID:22784643
database_cross_reference: PMID:28166217
database_cross_reference: PMID:9784247
database_cross_reference: Reaxys:471803
database_cross_reference: Wikipedia:Anthranilic_acid
has_exact_synonym: 2-aminobenzoic acid
has_exact_synonym: Anthranilic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-AMINOBENZOIC ACID
has_related_synonym: 2-Aminobenzoesaeure
has_related_synonym: 2-carboxyaniline
has_related_synonym: Vitamin L1
has_related_synonym: o-Aminobenzoesaeure
has_related_synonym: o-Aminobenzoic acid
has_related_synonym: o-aminobenzoic acid
has_related_synonym: o-carboxyaniline
id: CHEBI:30754
in_subset: 3 STAR

3-aminobenzoate
type: Class
subclass of: aminobenzoate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_42682
imported from: chebi.owl
formula: C7H6NO2
inchi: InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
inchikey: XFDUHJPVQKIXHO-UHFFFAOYSA-M
mass: 136.12808
monoisotopicmass: 136.040
smiles: Nc1cccc(c1)C([O-])=O
database_cross_reference: Beilstein:1867698
database_cross_reference: CAS:2906-33-4
database_cross_reference: Gmelin:131189
has_exact_synonym: 3-aminobenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: 3-aminobenzoic acid, ion(1-)
id: CHEBI:30761
in_subset: 3 STAR

salicylate
type: Class
subclass of: monohydroxybenzoate
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: salicylic acid
definition: A monohydroxybenzoate that is the conjugate base of salicylic acid.
imported from: chebi.owl
formula: C7H5O3
inchi: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
inchikey: YGSDEFSMJLZEOE-UHFFFAOYSA-M
mass: 137.11280
monoisotopicmass: 137.024
smiles: Oc1ccccc1C([O-])=O
has_alternative_id: CHEBI:15061
has_alternative_id: CHEBI:26595
database_cross_reference: Beilstein:3605209
database_cross_reference: CAS:63-36-5
database_cross_reference: Gmelin:3417
database_cross_reference: KEGG:C00805
database_cross_reference: PMID:16669002
database_cross_reference: PMID:16934829
database_cross_reference: Reaxys:3605209
database_cross_reference: UM-BBD_compID:c0043
has_exact_synonym: 2-hydroxybenzoate
has_exact_synonym: Salicylate
has_exact_synonym: salicylate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-hydroxybenzoic acid ion(1-)
has_related_synonym: o-hydroxybenzoate
has_related_synonym: sal
id: CHEBI:30762
in_subset: 3 STAR

4-hydroxybenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 4-hydroxybenzoate
definition: A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring.
imported from: chebi.owl
formula: C7H6O3
inchi: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
inchikey: FJKROLUGYXJWQN-UHFFFAOYSA-N
mass: 138.12074
monoisotopicmass: 138.032
smiles: OC(=O)c1ccc(O)cc1
has_alternative_id: CHEBI:1858
has_alternative_id: CHEBI:20398
has_alternative_id: CHEBI:44949
database_cross_reference: Beilstein:970950
database_cross_reference: CAS:99-96-7
database_cross_reference: DrugBank:DB04242
database_cross_reference: ECMDB:ECMDB00500
database_cross_reference: Gmelin:3102
database_cross_reference: HMDB:HMDB0000500
database_cross_reference: KEGG:C00156
database_cross_reference: KNApSAcK:C00000856
database_cross_reference: PDBeChem:PHB
database_cross_reference: PMID:17185273
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24128482
database_cross_reference: PMID:24236566
database_cross_reference: Reaxys:970950
database_cross_reference: Wikipedia:4-Hydroxybenzoic_acid
database_cross_reference: YMDB:YMDB00495
has_exact_synonym: 4-Hydroxybenzoic acid
has_exact_synonym: 4-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-carboxyphenol
has_related_synonym: P-HYDROXYBENZOIC ACID
has_related_synonym: p-hydroxybenzoic acid
has_related_synonym: p-salicylic acid
id: CHEBI:30763
in_subset: 3 STAR

3-hydroxybenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76969
subclass of: Restriction
  on property: has functional parent
  some values from: benzoic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 3-hydroxybenzoate
definition: A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc.
imported from: chebi.owl
formula: C7H6O3
inchi: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
inchikey: IJFXRHURBJZNAO-UHFFFAOYSA-N
mass: 138.12074
monoisotopicmass: 138.032
smiles: OC(=O)c1cccc(O)c1
has_alternative_id: CHEBI:1538
has_alternative_id: CHEBI:20064
has_alternative_id: CHEBI:39892
database_cross_reference: Beilstein:508160
database_cross_reference: CAS:99-06-9
database_cross_reference: Gmelin:3338
database_cross_reference: HMDB:HMDB0002466
database_cross_reference: KEGG:C00587
database_cross_reference: KNApSAcK:C00040822
database_cross_reference: PDBeChem:3HB
database_cross_reference: PMID:21539432
database_cross_reference: PMID:23113660
database_cross_reference: PMID:23392766
database_cross_reference: PMID:23718125
database_cross_reference: PMID:28166217
database_cross_reference: Reaxys:508160
database_cross_reference: Wikipedia:3-Hydroxybenzoic_acid
has_exact_synonym: 3-HYDROXYBENZOIC ACID
has_exact_synonym: 3-Hydroxybenzoic acid
has_exact_synonym: 3-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-carboxyphenol
has_related_synonym: m-Hydroxybenzoic acid
has_related_synonym: m-hydroxybenzoic acid
has_related_synonym: m-salicylic acid
id: CHEBI:30764
in_subset: 3 STAR

propionic acid
type: Class
subclass of: saturated fatty acid
subclass of: short-chain fatty acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: propionate
definition: A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group.
imported from: chebi.owl
formula: C3H6O2
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
inchikey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
mass: 74.07850
monoisotopicmass: 74.037
smiles: CCC(O)=O
has_alternative_id: CHEBI:26304
has_alternative_id: CHEBI:45227
has_alternative_id: CHEBI:8476
database_cross_reference: Beilstein:506071
database_cross_reference: CAS:79-09-4
database_cross_reference: DrugBank:DB03766
database_cross_reference: Gmelin:1821
database_cross_reference: KEGG:C00163
database_cross_reference: KEGG:D02310
database_cross_reference: LIPID_MAPS_instance:LMFA01010003
database_cross_reference: PDBeChem:PPI
database_cross_reference: PMID:15868474
database_cross_reference: PMID:1628870
database_cross_reference: PMID:16763906
has_exact_synonym: Propionic acid
has_exact_synonym: propanoic acid
has_exact_synonym: propionic acid
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-CH2-COOH
has_related_synonym: PA
has_related_synonym: PROPANOIC ACID
has_related_synonym: Propanoic acid
has_related_synonym: Propionsaeure
has_related_synonym: acide propanoique
has_related_synonym: acide propionique
has_related_synonym: carboxyethane
has_related_synonym: ethanecarboxylic acid
has_related_synonym: ethylformic acid
has_related_synonym: metacetonic acid
has_related_synonym: methylacetic acid
has_related_synonym: propioic acid
has_related_synonym: propoic acid
has_related_synonym: pseudoacetic acid
id: CHEBI:30768
in_subset: 3 STAR

citric acid
type: Class
subclass of: tricarboxylic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_33281
subclass of: Restriction
  on property: is conjugate acid of
  some values from: citrate anion
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35804
definition: A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms.
imported from: chebi.owl
formula: C6H8O7
inchi: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
inchikey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
mass: 192.12350
monoisotopicmass: 192.027
smiles: OC(=O)CC(O)(CC(O)=O)C(O)=O
has_alternative_id: CHEBI:23322
has_alternative_id: CHEBI:3727
has_alternative_id: CHEBI:41523
database_cross_reference: Beilstein:782061
database_cross_reference: CAS:77-92-9
database_cross_reference: DrugBank:DB04272
database_cross_reference: Drug_Central:666
database_cross_reference: Gmelin:4240
database_cross_reference: HMDB:HMDB0000094
database_cross_reference: KEGG:C00158
database_cross_reference: KEGG:D00037
database_cross_reference: KNApSAcK:C00007619
database_cross_reference: MetaCyc:CIT
database_cross_reference: PDBeChem:CIT
database_cross_reference: PMID:11762832
database_cross_reference: PMID:11782123
database_cross_reference: PMID:11857437
database_cross_reference: PMID:14537820
database_cross_reference: PMID:15311880
database_cross_reference: PMID:15934243
database_cross_reference: PMID:16232627
database_cross_reference: PMID:17190852
database_cross_reference: PMID:17357118
database_cross_reference: PMID:17604395
database_cross_reference: PMID:18298573
database_cross_reference: PMID:18960216
database_cross_reference: PMID:19288211
database_cross_reference: PMID:22115968
database_cross_reference: PMID:22192423
database_cross_reference: PMID:22264346
database_cross_reference: PMID:22373571
database_cross_reference: PMID:22509852
database_cross_reference: Reaxys:782061
database_cross_reference: Wikipedia:Citric_Acid
has_exact_synonym: 2-hydroxypropane-1,2,3-tricarboxylic acid
has_exact_synonym: CITRIC ACID
has_exact_synonym: Citric acid
has_exact_synonym: citric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Hydroxy-1,2,3-propanetricarboxylic acid
has_related_synonym: 2-Hydroxytricarballylic acid
has_related_synonym: 3-Carboxy-3-hydroxypentane-1,5-dioic acid
has_related_synonym: Citronensaeure
has_related_synonym: E330
has_related_synonym: H3cit
id: CHEBI:30769
in_subset: 3 STAR

butyric acid
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: is conjugate acid of
  some values from: butyrate
definition: A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group.
imported from: chebi.owl
formula: C4H8O2
inchi: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
inchikey: FERIUCNNQQJTOY-UHFFFAOYSA-N
mass: 88.10510
monoisotopicmass: 88.052
smiles: CCCC(O)=O
has_alternative_id: CHEBI:113450
has_alternative_id: CHEBI:22948
has_alternative_id: CHEBI:3234
has_alternative_id: CHEBI:41208
database_cross_reference: Beilstein:906770
database_cross_reference: CAS:107-92-6
database_cross_reference: DrugBank:DB03568
database_cross_reference: Gmelin:26242
database_cross_reference: HMDB:HMDB0000039
database_cross_reference: KEGG:C00246
database_cross_reference: KNApSAcK:C00001180
database_cross_reference: LIPID_MAPS_instance:LMFA01010004
database_cross_reference: MetaCyc:BUTYRIC_ACID
database_cross_reference: PDBeChem:BUA
database_cross_reference: PMID:10736622
database_cross_reference: PMID:10956204
database_cross_reference: PMID:11201044
database_cross_reference: PMID:11208715
database_cross_reference: PMID:11238216
database_cross_reference: PMID:11305323
database_cross_reference: PMID:12068484
database_cross_reference: PMID:13678314
database_cross_reference: PMID:14962641
database_cross_reference: PMID:1542095
database_cross_reference: PMID:15809727
database_cross_reference: PMID:15810631
database_cross_reference: PMID:15938880
database_cross_reference: PMID:19318247
database_cross_reference: PMID:19366864
database_cross_reference: PMID:19703412
database_cross_reference: PMID:21699495
database_cross_reference: PMID:22038864
database_cross_reference: PMID:22194341
database_cross_reference: PMID:22322557
database_cross_reference: PMID:22339023
database_cross_reference: PMID:22466881
database_cross_reference: Reaxys:906770
database_cross_reference: Wikipedia:Butyric_acid
has_exact_synonym: Butyric acid
has_exact_synonym: butanoic acid
has_exact_synonym: butyric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-butanoic acid
has_related_synonym: 1-butyric acid
has_related_synonym: 1-propanecarboxylic acid
has_related_synonym: 4:0
has_related_synonym: BUTANOIC ACID
has_related_synonym: Butanoate
has_related_synonym: Butanoic acid
has_related_synonym: Buttersaeure
has_related_synonym: C4:0
has_related_synonym: CH3-[CH2]2-COOH
has_related_synonym: acide butanoique
has_related_synonym: acide butyrique
has_related_synonym: butanic acid
has_related_synonym: butanoic acid
has_related_synonym: butoic acid
has_related_synonym: ethylacetic acid
has_related_synonym: n-butanoic acid
has_related_synonym: n-butyric acid
has_related_synonym: propanecarboxylic acid
has_related_synonym: propylformic acid
id: CHEBI:30772
in_subset: 3 STAR

hexanoic acid
type: Class
subclass of: CHEBI_39418
subclass of: CHEBI_59554
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: hexanoate
definition: A C6, straight-chain saturated fatty acid.
imported from: chebi.owl
formula: C6H12O2
inchi: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
inchikey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
mass: 116.15830
monoisotopicmass: 116.084
smiles: CCCCCC(O)=O
has_alternative_id: CHEBI:24571
has_alternative_id: CHEBI:40213
has_alternative_id: CHEBI:5702
database_cross_reference: Beilstein:773837
database_cross_reference: CAS:142-62-1
database_cross_reference: ECMDB:ECMDB21229
database_cross_reference: Gmelin:185066
database_cross_reference: HMDB:HMDB0000535
database_cross_reference: KEGG:C01585
database_cross_reference: KNApSAcK:C00001218
database_cross_reference: LIPID_MAPS_instance:LMFA01010006
database_cross_reference: MetaCyc:HEXANOATE
database_cross_reference: PDBeChem:6NA
database_cross_reference: PMID:10685018
database_cross_reference: PMID:1556177
database_cross_reference: PMID:24357269
database_cross_reference: PMID:24924750
database_cross_reference: Reaxys:773837
database_cross_reference: Wikipedia:Hexanoic_acid
database_cross_reference: YMDB:YMDB01424
has_exact_synonym: HEXANOIC ACID
has_exact_synonym: Hexanoic acid
has_exact_synonym: hexanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-hexanoic acid
has_related_synonym: 1-pentanecarboxylic acid
has_related_synonym: 6:0
has_related_synonym: C6:0
has_related_synonym: CH3-[CH2]4-COOH
has_related_synonym: Hexanoate
has_related_synonym: Hexylic acid
has_related_synonym: Pentanecarboxylic acid
has_related_synonym: butylacetic acid
has_related_synonym: caproic acid
has_related_synonym: capronic acid
has_related_synonym: hexoic acid
has_related_synonym: n-Caproic acid
has_related_synonym: n-hexanoic acid
has_related_synonym: n-hexoic acid
has_related_synonym: n-hexylic acid
has_related_synonym: pentiformic acid
has_related_synonym: pentylformic acid
id: CHEBI:30776
in_subset: 3 STAR

gallic acid
type: Class
subclass of: trihydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5.
imported from: chebi.owl
formula: C7H6O5
inchi: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
inchikey: LNTHITQWFMADLM-UHFFFAOYSA-N
mass: 170.11954
monoisotopicmass: 170.022
smiles: OC(=O)c1cc(O)c(O)c(O)c1
has_alternative_id: CHEBI:24180
has_alternative_id: CHEBI:5268
database_cross_reference: Beilstein:2050274
database_cross_reference: CAS:149-91-7
database_cross_reference: Gmelin:27336
database_cross_reference: HMDB:HMDB0005807
database_cross_reference: KEGG:C01424
database_cross_reference: KNApSAcK:C00002647
database_cross_reference: LINCS:LSM-37191
database_cross_reference: MetaCyc:CPD-183
database_cross_reference: PMID:11032918
database_cross_reference: PMID:14598907
database_cross_reference: PMID:17426744
database_cross_reference: PMID:18314336
database_cross_reference: PMID:19812218
database_cross_reference: PMID:20441561
database_cross_reference: PMID:24010549
database_cross_reference: PMID:24342507
database_cross_reference: Reaxys:2050274
database_cross_reference: Wikipedia:Gallic_acid
has_exact_synonym: 3,4,5-trihydroxybenzoic acid
has_exact_synonym: Gallic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3,4,5-Trihydroxybenzoic acid
has_related_synonym: 3,4,5-trihydroxybenzoic acid
has_related_synonym: Pyrogallol-5-carboxylic acid
id: CHEBI:30778
in_subset: 3 STAR

succinate(1-)
type: Class
subclass of: succinate
subclass of: CHEBI_35695
subclass of: Restriction
  on property: is conjugate acid of
  some values from: succinate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: succinic acid
definition: A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid.
imported from: chebi.owl
formula: C4H5O4
inchi: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1
inchikey: KDYFGRWQOYBRFD-UHFFFAOYSA-M
mass: 117.08010
monoisotopicmass: 117.019
smiles: OC(=O)CCC([O-])=O
database_cross_reference: Beilstein:3904279
database_cross_reference: Gmelin:325292
database_cross_reference: Reaxys:3904279
has_exact_synonym: 3-carboxypropanoate
has_obo_namespace: chebi_ontology
has_related_synonym: Butanedioic acid, conjugate base
has_related_synonym: HOOC-CH2-CH2-COO(-)
has_related_synonym: hydrogen succinate
id: CHEBI:30779
in_subset: 3 STAR

maleate(2-)
type: Class
subclass of: maleate
subclass of: CHEBI_36180
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-)
imported from: chebi.owl
formula: C4H2O4
inchi: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-
inchikey: VZCYOOQTPOCHFL-UPHRSURJSA-L
mass: 114.05628
monoisotopicmass: 113.995
smiles: [O-]C(=O)\C=C/C([O-])=O
has_alternative_id: CHEBI:14559
has_alternative_id: CHEBI:25118
database_cross_reference: Beilstein:3588415
database_cross_reference: Gmelin:49853
database_cross_reference: Reaxys:3588415
has_exact_synonym: (2Z)-but-2-enedioate
has_obo_namespace: chebi_ontology
has_related_synonym: male
has_related_synonym: maleate
id: CHEBI:30780
in_subset: 3 STAR

methylmercury(.)
type: Class
subclass of: CHEBI_33255
imported from: chebi.owl
formula: CH3Hg
inchi: InChI=1S/CH3.Hg/h1H3;
inchikey: JJWSNOOGIUMOEE-UHFFFAOYSA-N
mass: 215.62452
monoisotopicmass: 216.994
smiles: C[Hg]
database_cross_reference: Beilstein:3924923
database_cross_reference: CAS:16056-34-1
database_cross_reference: Gmelin:259635
has_exact_synonym: methylmercury(.)
has_obo_namespace: chebi_ontology
has_related_synonym: CH3Hg(.)
has_related_synonym: methylmercury
has_related_synonym: monomethylmercury
id: CHEBI:30785
in_subset: 3 STAR

FADH(.)
type: Class
subclass of: flavin adenine dinucleotide
imported from: chebi.owl
formula: C27H34N9O15P2
inchikey: KKQJCLIXDLBMNI-UYBVJOGSSA-N
mass: 786.55804
monoisotopicmass: 786.165
database_cross_reference: Beilstein:4112594
has_obo_namespace: chebi_ontology
has_related_synonym: flavin adenine dinucleotide semiquinone radical
id: CHEBI:30788
in_subset: 3 STAR

2-chlorobenzoic acid
type: Class
subclass of: CHEBI_51967
subclass of: CHEBI_70862
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-chlorobenzoate
definition: A monochlorobenzoic acid having the chloro group at the 2-position.
imported from: chebi.owl
formula: C7H5ClO2
inchi: InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
inchikey: IKCLCGXPQILATA-UHFFFAOYSA-N
mass: 156.56600
monoisotopicmass: 155.998
smiles: OC(=O)c1ccccc1Cl
has_alternative_id: CHEBI:1043
has_alternative_id: CHEBI:19506
database_cross_reference: Beilstein:907340
database_cross_reference: CAS:118-91-2
database_cross_reference: Gmelin:165221
database_cross_reference: KEGG:C02357
database_cross_reference: MetaCyc:CPD-256
database_cross_reference: PMID:18623396
database_cross_reference: PMID:20149490
database_cross_reference: PMID:21312330
database_cross_reference: PMID:2743216
database_cross_reference: PMID:8846991
database_cross_reference: PMID:8934785
database_cross_reference: Reaxys:907340
has_exact_synonym: 2-Chlorobenzoic acid
has_exact_synonym: 2-chlorobenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: o-Chlorobenzoic acid
has_related_synonym: o-chlorobenzoic acid
id: CHEBI:30793
in_subset: 3 STAR

malonic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: malonate(1-)
definition: An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.
imported from: chebi.owl
formula: C3H4O4
inchi: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
inchikey: OFOBLEOULBTSOW-UHFFFAOYSA-N
mass: 104.06146
monoisotopicmass: 104.011
smiles: OC(=O)CC(O)=O
has_alternative_id: CHEBI:25132
has_alternative_id: CHEBI:44060
has_alternative_id: CHEBI:6660
database_cross_reference: Beilstein:1751370
database_cross_reference: CAS:141-82-2
database_cross_reference: DrugBank:DB02175
database_cross_reference: Gmelin:2550
database_cross_reference: HMDB:HMDB0000691
database_cross_reference: KEGG:C00383
database_cross_reference: KNApSAcK:C00001193
database_cross_reference: LIPID_MAPS_instance:LMFA01170041
database_cross_reference: MetaCyc:MALONATE
database_cross_reference: PDBeChem:MLA
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1751370
database_cross_reference: Wikipedia:Malonic_acid
has_exact_synonym: MALONIC ACID
has_exact_synonym: Malonic acid
has_exact_synonym: propanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: H2malo
has_related_synonym: HOOC-CH2-COOH
has_related_synonym: Propanedioic acid
id: CHEBI:30794
in_subset: 3 STAR

malonate(1-)
type: Class
subclass of: CHEBI_35695
subclass of: Restriction
  on property: is conjugate acid of
  some values from: malonate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: malonic acid
imported from: chebi.owl
formula: C3H3O4
inchi: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1
inchikey: OFOBLEOULBTSOW-UHFFFAOYSA-M
mass: 103.05352
monoisotopicmass: 103.003
smiles: OC(=O)CC([O-])=O
database_cross_reference: Beilstein:3904186
database_cross_reference: Gmelin:324637
has_exact_synonym: carboxyacetate
has_obo_namespace: chebi_ontology
has_related_synonym: HOOC-CH2-COO(-)
has_related_synonym: Hmalo
has_related_synonym: Malonic acid, conjugate base
id: CHEBI:30795
in_subset: 3 STAR

(R)-malic acid
type: Class
subclass of: CHEBI 6650
subclass of: Restriction
  on property: is conjugate acid of
  some values from: (R)-malate(2-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: (S)-malic acid
definition: An optically active form of malic acid having (R)-configuration.
imported from: chebi.owl
formula: C4H6O5
inchi: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
inchikey: BJEPYKJPYRNKOW-UWTATZPHSA-N
mass: 134.08740
monoisotopicmass: 134.022
smiles: O[C@H](CC(O)=O)C(O)=O
has_alternative_id: CHEBI:18686
has_alternative_id: CHEBI:342
has_alternative_id: CHEBI:42060
has_alternative_id: CHEBI:44073
database_cross_reference: Beilstein:1723540
database_cross_reference: CAS:636-61-3
database_cross_reference: HMDB:HMDB0000744
database_cross_reference: KEGG:C00497
database_cross_reference: MetaCyc:CPD-660
database_cross_reference: PDBeChem:DMR
database_cross_reference: PDBeChem:MLT
database_cross_reference: PMID:13842473
database_cross_reference: PMID:22735334
database_cross_reference: PMID:8620111
database_cross_reference: Reaxys:1723540
database_cross_reference: Wikipedia:Malic_acid
has_exact_synonym: (2R)-2-hydroxybutanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-D-malic acid
has_related_synonym: (R)-2-hydroxybutanedioic acid
has_related_synonym: 2-HYDROXY-SUCCINIC ACID
has_related_synonym: D-Malic acid
has_related_synonym: D-malic acid
id: CHEBI:30796
in_subset: 3 STAR

(S)-malic acid
type: Class
subclass of: CHEBI 6650
subclass of: Restriction
  on property: is conjugate acid of
  some values from: (S)-malate(2-)
subclass of: Restriction
  on property: is enantiomer of
  some values from: (R)-malic acid
definition: An optically active form of malic acid having (S)-configuration.
imported from: chebi.owl
formula: C4H6O5
inchi: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
inchikey: BJEPYKJPYRNKOW-REOHCLBHSA-N
mass: 134.08744
monoisotopicmass: 134.022
smiles: O[C@@H](CC(O)=O)C(O)=O
has_alternative_id: CHEBI:18785
has_alternative_id: CHEBI:423
database_cross_reference: Beilstein:1723541
database_cross_reference: CAS:97-67-6
database_cross_reference: HMDB:HMDB0000156
database_cross_reference: KEGG:C00149
database_cross_reference: KNApSAcK:C00001192
database_cross_reference: MetaCyc:MAL
database_cross_reference: PDBeChem:LMR
database_cross_reference: PMID:22452826
database_cross_reference: Reaxys:1723541
has_exact_synonym: (2S)-2-hydroxybutanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-L-malic acid
has_related_synonym: (S)-(-)-Hydroxysuccinic acid
has_related_synonym: L-2-Hydroxybutanedioic acid
has_related_synonym: L-Apple acid
has_related_synonym: L-Malic acid
has_related_synonym: L-malic acid
has_related_synonym: Malate
has_related_synonym: Malic acid
has_related_synonym: S-2-Hydroxybutanedioic acid
id: CHEBI:30797
in_subset: 3 STAR

phthalate(1-)
type: Class
subclass of: phthalate
subclass of: Restriction
  on property: is conjugate acid of
  some values from: phthalate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: phthalic acid
definition: A phthalate that is the conjugate base of phthalic acid.
imported from: chebi.owl
formula: C8H5O4
inchi: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1
inchikey: XNGIFLGASWRNHJ-UHFFFAOYSA-M
mass: 165.12290
monoisotopicmass: 165.019
smiles: OC(=O)c1ccccc1C([O-])=O
database_cross_reference: Beilstein:1876115
database_cross_reference: Gmelin:328025
database_cross_reference: Reaxys:1876115
has_exact_synonym: 2-carboxybenzoate
has_obo_namespace: chebi_ontology
has_related_synonym: hydrogen phthalate
id: CHEBI:30800
in_subset: 3 STAR

dodecanoic acid
type: Class
subclass of: CHEBI_39418
subclass of: CHEBI_59554
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: dodecane
subclass of: Restriction
  on property: is conjugate acid of
  some values from: dodecanoate
definition: A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil.
imported from: chebi.owl
formula: C12H24O2
inchi: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
inchikey: POULHZVOKOAJMA-UHFFFAOYSA-N
mass: 200.31780
monoisotopicmass: 200.178
smiles: CCCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:23864
has_alternative_id: CHEBI:23865
has_alternative_id: CHEBI:41882
has_alternative_id: CHEBI:4680
database_cross_reference: Beilstein:1099477
database_cross_reference: CAS:143-07-7
database_cross_reference: DrugBank:DB03017
database_cross_reference: Drug_Central:4642
database_cross_reference: Gmelin:103520
database_cross_reference: HMDB:HMDB0000638
database_cross_reference: KEGG:C02679
database_cross_reference: KNApSAcK:C00001221
database_cross_reference: LIPID_MAPS_instance:LMFA01010012
database_cross_reference: MetaCyc:DODECANOATE
database_cross_reference: PDBeChem:DAO
database_cross_reference: PMID:19387482
database_cross_reference: PMID:26884207
database_cross_reference: Reaxys:1099477
database_cross_reference: UM-BBD_compID:c0566
database_cross_reference: Wikipedia:Lauric_acid
has_exact_synonym: Dodecanoic acid
has_exact_synonym: dodecanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-undecanecarboxylic acid
has_related_synonym: ABL
has_related_synonym: C12 fatty acid
has_related_synonym: C12:0
has_related_synonym: CH3-[CH2]10-COOH
has_related_synonym: Coconut oil fatty acids
has_related_synonym: DAO
has_related_synonym: Dodecylcarboxylate
has_related_synonym: Dodecylic acid
has_related_synonym: Duodecyclic acid
has_related_synonym: Duodecylic acid
has_related_synonym: LAURIC ACID
has_related_synonym: Lauric acid
has_related_synonym: Laurinsaeure
has_related_synonym: Laurostearic acid
has_related_synonym: N-dodecanoic acid
has_related_synonym: Undecane-1-carboxylic acid
has_related_synonym: Vulvic acid
has_related_synonym: dodecoic acid
has_related_synonym: lauric acid
has_related_synonym: n-dodecanoic acid
id: CHEBI:30805
in_subset: 3 STAR

tetradecanoate
type: Class
subclass of: CHEBI_57560
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: CHEBI_76619
subclass of: CHEBI_76928
subclass of: CHEBI_83955
subclass of: Restriction
  on property: is conjugate base of
  some values from: tetradecanoic acid
definition: A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3.
imported from: chebi.owl
formula: C14H27O2
inchi: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1
inchikey: TUNFSRHWOTWDNC-UHFFFAOYSA-M
mass: 227.364
monoisotopicmass: 227.201
smiles: C(CCCCCCCC)CCCCC([O-])=O
has_alternative_id: CHEBI:35292
database_cross_reference: Beilstein:3589340
database_cross_reference: Gmelin:335122
database_cross_reference: KEGG:C06424
database_cross_reference: Reaxys:3589340
has_exact_synonym: Tetradecanoate
has_exact_synonym: tetradecanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-tetradecanecarboxylate
has_related_synonym: CH3-[CH2]12-COO(-)
has_related_synonym: myristate
has_related_synonym: n-tetradecan-1-oate
has_related_synonym: n-tetradecoate
has_related_synonym: tetradecoate
id: CHEBI:30807
in_subset: 3 STAR

iron trichloride
type: Class
subclass of: CHEBI_33892
imported from: chebi.owl
formula: Cl3Fe
inchi: InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3
inchikey: RBTARNINKXHZNM-UHFFFAOYSA-K
mass: 162.20310
monoisotopicmass: 160.841
smiles: Cl[Fe](Cl)Cl
database_cross_reference: CAS:7705-08-0
database_cross_reference: Gmelin:1903
database_cross_reference: MolBase:1292
database_cross_reference: Wikipedia:Iron(III)_chloride
has_exact_synonym: iron trichloride
has_exact_synonym: iron(3+) chloride
has_exact_synonym: iron(III) chloride
has_obo_namespace: chebi_ontology
has_related_synonym: FeCl3
has_related_synonym: [FeCl3]
has_related_synonym: ferric chloride
id: CHEBI:30808
in_subset: 3 STAR

iron dichloride
type: Class
subclass of: CHEBI_33892
imported from: chebi.owl
formula: Cl2Fe
inchi: InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2
inchikey: NMCUIPGRVMDVDB-UHFFFAOYSA-L
mass: 126.75040
monoisotopicmass: 125.873
smiles: Cl[Fe]Cl
database_cross_reference: CAS:7758-94-3
database_cross_reference: Drug_Central:4543
database_cross_reference: Gmelin:1398
database_cross_reference: MolBase:315
database_cross_reference: Wikipedia:Iron(II)_chloride
has_exact_synonym: iron dichloride
has_exact_synonym: iron(2+) chloride
has_exact_synonym: iron(II) chloride
has_obo_namespace: chebi_ontology
has_related_synonym: FeCl2
has_related_synonym: [FeCl2]
has_related_synonym: ferrous chloride
id: CHEBI:30812
in_subset: 3 STAR

decanoic acid
type: Class
subclass of: CHEBI_39418
subclass of: CHEBI_59554
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: has parent hydride
  some values from: CHEBI_41808
subclass of: Restriction
  on property: is conjugate acid of
  some values from: decanoate
definition: A C10, straight-chain saturated fatty acid.
imported from: chebi.owl
formula: C10H20O2
inchi: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
inchikey: GHVNFZFCNZKVNT-UHFFFAOYSA-N
mass: 172.265
monoisotopicmass: 172.146
smiles: C(CCCCCC)CCC(=O)O
has_alternative_id: CHEBI:23572
has_alternative_id: CHEBI:41906
has_alternative_id: CHEBI:4347
database_cross_reference: Beilstein:1754556
database_cross_reference: CAS:334-48-5
database_cross_reference: DrugBank:DB03600
database_cross_reference: ECMDB:ECMDB21204
database_cross_reference: Gmelin:69184
database_cross_reference: HMDB:HMDB0000511
database_cross_reference: KEGG:C01571
database_cross_reference: KNApSAcK:C00001213
database_cross_reference: LIPID_MAPS_instance:LMFA01010010
database_cross_reference: MetaCyc:CPD-3617
database_cross_reference: PDBeChem:DKA
database_cross_reference: PMID:19168249
database_cross_reference: PMID:20661498
database_cross_reference: PMID:24284257
database_cross_reference: PMID:24357269
database_cross_reference: YMDB:YMDB00677
has_exact_synonym: DECANOIC ACID
has_exact_synonym: Decanoic acid
has_exact_synonym: decanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-nonanecarboxylic acid
has_related_synonym: 10:0
has_related_synonym: C10:0
has_related_synonym: CH3-[CH2]8-COOH
has_related_synonym: Decanoate
has_related_synonym: Decylic acid
has_related_synonym: Dekansaeure
has_related_synonym: Kaprinsaeure
has_related_synonym: capric acid
has_related_synonym: caprinic acid
has_related_synonym: decoic acid
has_related_synonym: n-Capric acid
has_related_synonym: n-decanoic acid
has_related_synonym: n-decoic acid
has_related_synonym: n-decylic acid
id: CHEBI:30813
in_subset: 3 STAR

vanillic acid
type: Class
subclass of: methoxybenzoic acid
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: vanillate
definition: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3.
imported from: chebi.owl
formula: C8H8O4
inchi: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
inchikey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
mass: 168.14672
monoisotopicmass: 168.042
smiles: COc1cc(ccc1O)C(O)=O
has_alternative_id: CHEBI:27278
has_alternative_id: CHEBI:9933
database_cross_reference: Beilstein:2208364
database_cross_reference: CAS:121-34-6
database_cross_reference: DrugBank:DB02130
database_cross_reference: Gmelin:1472811
database_cross_reference: HMDB:HMDB0000484
database_cross_reference: KEGG:C06672
database_cross_reference: KNApSAcK:C00002682
database_cross_reference: PDBeChem:VNL
database_cross_reference: PMID:20482617
database_cross_reference: PMID:24078147
database_cross_reference: PMID:24314059
database_cross_reference: YMDB:YMDB01802
has_exact_synonym: 4-hydroxy-3-methoxybenzoic acid
has_exact_synonym: Vanillic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-Hydroxy-3-methoxybenzoic acid
id: CHEBI:30816
in_subset: 3 STAR

cis-urocanate
type: Class
subclass of: urocanate
imported from: chebi.owl
formula: C6H5N2O2
inchi: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-
inchikey: LOIYMIARKYCTBW-UPHRSURJSA-M
mass: 137.11618
monoisotopicmass: 137.035
smiles: [O-]C(=O)\C=C/c1c[nH]cn1
database_cross_reference: Beilstein:5735281
has_exact_synonym: (2Z)-3-(1H-imidazol-4-yl)prop-2-enoate
has_obo_namespace: chebi_ontology
id: CHEBI:30819
in_subset: 3 STAR

oleate
type: Class
subclass of: octadec-9-enoate
subclass of: chemical entity
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: oleic acid
definition: A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group.
imported from: chebi.owl
formula: C18H33O2
inchi: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
inchikey: ZQPPMHVWECSIRJ-KTKRTIGZSA-M
mass: 281.45342
monoisotopicmass: 281.248
smiles: CCCCCCCC\C=C/CCCCCCCC([O-])=O
has_alternative_id: CHEBI:14684
has_alternative_id: CHEBI:25663
database_cross_reference: Beilstein:1913148
database_cross_reference: CAS:115-06-0
database_cross_reference: Gmelin:344067
database_cross_reference: PMID:12429352
database_cross_reference: Reaxys:1913148
has_exact_synonym: (9Z)-octadec-9-enoate
has_obo_namespace: chebi_ontology
has_related_synonym: (9Z)-octadecenoate
has_related_synonym: (Z)-9-octadecenoic acid, ion(1-)
has_related_synonym: Oleat
has_related_synonym: cis-9-octadecenoate
has_related_synonym: oleic acid anion
id: CHEBI:30823
in_subset: 3 STAR

4-hydroxybutyric acid
type: Class
subclass of: hydroxybutyric acid
subclass of: CHEBI_35970
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate base of
  some values from: 4-hydroxybutyrate
definition: A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group.
imported from: chebi.owl
formula: C4H8O3
inchi: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
inchikey: SJZRECIVHVDYJC-UHFFFAOYSA-N
mass: 104.10452
monoisotopicmass: 104.047
smiles: OCCCC(O)=O
has_alternative_id: CHEBI:1860
has_alternative_id: CHEBI:20402
has_alternative_id: CHEBI:386065
database_cross_reference: Beilstein:1720582
database_cross_reference: CAS:591-81-1
database_cross_reference: DrugBank:DB01440
database_cross_reference: KEGG:C00989
database_cross_reference: KEGG:C01991
database_cross_reference: LIPID_MAPS_instance:LMFA01050006
database_cross_reference: PMID:15927467
database_cross_reference: PMID:3361576
database_cross_reference: Reaxys:1720582
database_cross_reference: Wikipedia:Oxybate
has_exact_synonym: 4-Hydroxybutyric acid
has_exact_synonym: 4-hydroxybutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-carboxypropoxy acid
has_related_synonym: 4-Hydroxyalkanoic acid
has_related_synonym: 4-Hydroxybutanoate
has_related_synonym: 4-Hydroxybutanoic acid
has_related_synonym: 4-Hydroxycarboxylic acid
has_related_synonym: 4-hydroxy-butyric acid
has_related_synonym: GHB
has_related_synonym: Gamma Hydroxybutyric Acid
has_related_synonym: Xyrem
has_related_synonym: gamma-Hydroxybutyric acid
has_related_synonym: gamma-hydroxybutyric acid
has_related_synonym: oxy-n-butyric acid
id: CHEBI:30830
in_subset: 3 STAR

2-oxobutanoic acid
type: Class
subclass of: short-chain fatty acid
subclass of: CHEBI_35910
subclass of: Restriction
  on property: has functional parent
  some values from: butyric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-oxobutanoate
definition: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid.
imported from: chebi.owl
formula: C4H6O3
inchi: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
inchikey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
mass: 102.08860
monoisotopicmass: 102.032
smiles: CCC(=O)C(O)=O
has_alternative_id: CHEBI:1250
has_alternative_id: CHEBI:19743
has_alternative_id: CHEBI:39748
database_cross_reference: Beilstein:1700514
database_cross_reference: CAS:600-18-0
database_cross_reference: DrugBank:DB04553
database_cross_reference: Gmelin:601216
database_cross_reference: HMDB:HMDB0000005
database_cross_reference: KEGG:C00109
database_cross_reference: KNApSAcK:C00019675
database_cross_reference: LIPID_MAPS_instance:LMFA01060002
database_cross_reference: MetaCyc:2-OXOBUTANOATE
database_cross_reference: PDBeChem:2KT
database_cross_reference: Reaxys:1700514
database_cross_reference: Wikipedia:Alpha-Ketobutyric_acid
has_exact_synonym: 2-Oxobutanoic acid
has_exact_synonym: 2-oxobutanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-KETOBUTYRIC ACID
has_related_synonym: 2-Ketobutanoic acid
has_related_synonym: 2-Ketobutyric acid
has_related_synonym: 2-Oxobutyric acid
has_related_synonym: 3-methyl pyruvic acid
has_related_synonym: alpha-Ketobutyrate
has_related_synonym: alpha-Ketobutyric acid
has_related_synonym: alpha-ketobutyric acid
has_related_synonym: alpha-oxo-n-butyric acid
id: CHEBI:30831
in_subset: 3 STAR

adipic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: adipate(1-)
definition: An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane.
imported from: chebi.owl
formula: C6H10O4
inchi: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
inchikey: WNLRTRBMVRJNCN-UHFFFAOYSA-N
mass: 146.14120
monoisotopicmass: 146.058
smiles: OC(=O)CCCCC(O)=O
has_alternative_id: CHEBI:22268
has_alternative_id: CHEBI:2489
database_cross_reference: Beilstein:1209788
database_cross_reference: CAS:124-04-9
database_cross_reference: Drug_Central:3474
database_cross_reference: FAO/WHO_standards:174
database_cross_reference: Gmelin:3166
database_cross_reference: HMDB:HMDB0000448
database_cross_reference: KEGG:C06104
database_cross_reference: KEGG:D08839
database_cross_reference: KNApSAcK:C00001178
database_cross_reference: LIPID_MAPS_instance:LMFA01170048
database_cross_reference: MetaCyc:ADIPATE
database_cross_reference: PDBeChem:0L1
database_cross_reference: PMID:22770225
database_cross_reference: PMID:24491734
database_cross_reference: PMID:24895214
database_cross_reference: Reaxys:1209788
database_cross_reference: Wikipedia:Adipic_acid
has_exact_synonym: Adipic acid
has_exact_synonym: adipic acid
has_exact_synonym: hexanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,4-butanedicarboxylic acid
has_related_synonym: 1,6-hexanedioic acid
has_related_synonym: Adipinsaeure
has_related_synonym: E 355
has_related_synonym: E-355
has_related_synonym: E355
has_related_synonym: INS No. 355
has_related_synonym: adipinic acid
id: CHEBI:30832
in_subset: 3 STAR

adipate(1-)
type: Class
subclass of: CHEBI_35695
subclass of: Restriction
  on property: is conjugate acid of
  some values from: adipate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: adipic acid
definition: A dicarboxylic acid monoanion that is the conjugate base of adipic acid.
imported from: chebi.owl
formula: C6H9O4
inchi: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1
inchikey: WNLRTRBMVRJNCN-UHFFFAOYSA-M
mass: 145.13326
monoisotopicmass: 145.050
smiles: OC(=O)CCCCC([O-])=O
database_cross_reference: Beilstein:3904589
database_cross_reference: Gmelin:326744
database_cross_reference: Reaxys:3904589
has_exact_synonym: 5-carboxypentanoate
has_obo_namespace: chebi_ontology
has_related_synonym: hexanedioic acid, conjugate base
has_related_synonym: hydrogen adipate
id: CHEBI:30833
in_subset: 3 STAR

itaconic acid
type: Class
subclass of: CHEBI_35692
subclass of: CHEBI_78840
subclass of: Restriction
  on property: has functional parent
  some values from: succinic acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: itaconate(2-)
definition: A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group.
imported from: chebi.owl
formula: C5H6O4
inchi: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
inchikey: LVHBHZANLOWSRM-UHFFFAOYSA-N
mass: 130.099
monoisotopicmass: 130.027
smiles: C(C(CC(O)=O)=C)(O)=O
has_alternative_id: CHEBI:24933
has_alternative_id: CHEBI:6074
database_cross_reference: Beilstein:1759501
database_cross_reference: CAS:97-65-4
database_cross_reference: ECMDB:ECMDB02092
database_cross_reference: Gmelin:240640
database_cross_reference: HMDB:HMDB0002092
database_cross_reference: KEGG:C00490
database_cross_reference: KNApSAcK:C00033964
database_cross_reference: LIPID_MAPS_instance:LMFA01170063
database_cross_reference: MetaCyc:ITACONATE
database_cross_reference: PMID:18584171
database_cross_reference: PMID:23420787
database_cross_reference: PMID:23610393
database_cross_reference: PMID:24169454
database_cross_reference: Reaxys:1759501
database_cross_reference: Wikipedia:Itaconic_acid
database_cross_reference: YMDB:YMDB00716
has_exact_synonym: 2-methylidenebutanedioic acid
has_exact_synonym: Itaconic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-methylenesuccinic acid
has_related_synonym: 2-propene-1,2-dicarboxylic acid
has_related_synonym: Methylenesuccinic acid
has_related_synonym: methylenebutanedioic acid
has_related_synonym: propylenedicarboxylic acid
id: CHEBI:30838
in_subset: 3 STAR

orotate
type: Class
subclass of: CHEBI_35757
subclass of: Restriction
  on property: has functional parent
  some values from: uracil
subclass of: Restriction
  on property: is conjugate base of
  some values from: orotic acid
imported from: chebi.owl
formula: C5H3N2O4
inchi: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1
inchikey: PXQPEWDEAKTCGB-UHFFFAOYSA-M
mass: 155.08830
monoisotopicmass: 155.009
smiles: [O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1
has_alternative_id: CHEBI:14698
has_alternative_id: CHEBI:25719
database_cross_reference: Beilstein:3651747
database_cross_reference: CAS:73-97-2
database_cross_reference: Gmelin:464718
has_exact_synonym: 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
has_exact_synonym: orotate
has_obo_namespace: chebi_ontology
id: CHEBI:30839
in_subset: 3 STAR

2-furoic acid
type: Class
subclass of: CHEBI_36055
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
definition: A furoic acid having the carboxylic acid group located at position 2.
imported from: chebi.owl
formula: C5H4O3
inchi: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
inchikey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
mass: 112.08350
monoisotopicmass: 112.016
smiles: OC(=O)c1ccco1
has_alternative_id: CHEBI:1101
has_alternative_id: CHEBI:19583
has_alternative_id: CHEBI:42470
database_cross_reference: Beilstein:110149
database_cross_reference: CAS:88-14-2
database_cross_reference: Gmelin:3056
database_cross_reference: HMDB:HMDB0000617
database_cross_reference: KEGG:C01546
database_cross_reference: KNApSAcK:C00000151
database_cross_reference: PMID:12587683
database_cross_reference: PMID:16306695
database_cross_reference: PMID:18492059
database_cross_reference: PMID:19938546
database_cross_reference: PMID:20393580
database_cross_reference: PMID:22031465
database_cross_reference: PMID:23421908
database_cross_reference: Reaxys:110149
database_cross_reference: Wikipedia:2-Furoic_acid
has_exact_synonym: 2-FUROIC ACID
has_exact_synonym: 2-Furoic acid
has_exact_synonym: 2-furoic acid
has_exact_synonym: furan-2-carboxylic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Furancarboxylic acid
has_related_synonym: 2-carboxyfuran
has_related_synonym: 2-furanoic acid
has_related_synonym: Furan-2-carbonsaeure
has_related_synonym: Pyromucic acid
has_related_synonym: acide 2-furoique
has_related_synonym: acido 2-furoico
has_related_synonym: alpha-furancarboxylic acid
has_related_synonym: alpha-furoic acid
id: CHEBI:30845
in_subset: 3 STAR

urate(1-)
type: Class
subclass of: CHEBI_46818
subclass of: Restriction
  on property: is conjugate base of
  some values from: uric acid
imported from: chebi.owl
formula: C5H3N4O3
mass: 167.10248
has_alternative_id: CHEBI:15290
database_cross_reference: CAS:3106-08-9
has_obo_namespace: chebi_ontology
has_related_synonym: 7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)
has_related_synonym: uric acid monoanion
has_related_synonym: uric acid, ion(1-)
id: CHEBI:30848
in_subset: 3 STAR

L-arabinose
type: Class
subclass of: arabinose
definition: The L-enantiomer of arabinose.
imported from: chebi.owl
formula: C5H10O5
mass: 150.12990
has_alternative_id: CHEBI:13076
database_cross_reference: CAS:5328-37-0
database_cross_reference: PMID:17336832
database_cross_reference: PMID:23545138
database_cross_reference: PMID:23949136
database_cross_reference: PMID:24078190
database_cross_reference: PMID:24195072
has_exact_synonym: L-arabino-pentose
has_exact_synonym: L-arabinose
has_obo_namespace: chebi_ontology
has_related_synonym: L-Ara
id: CHEBI:30849
in_subset: 3 STAR

keto-phenylpyruvic acid
type: Class
subclass of: CHEBI_35910
subclass of: Restriction
  on property: has role
  some values from: CHEBI_75050
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_32816
subclass of: Restriction
  on property: is conjugate acid of
  some values from: keto-phenylpyruvate
subclass of: Restriction
  on property: is tautomer of
  some values from: CHEBI_32815
definition: A 2-oxo monocarboxylic acid that is 3-phenylpropanoic acid substituted by an oxo group at position 2. It is an intermediate metabolite in the phenylalanine pathway.
imported from: chebi.owl
formula: C9H8O3
inchi: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
inchikey: BTNMPGBKDVTSJY-UHFFFAOYSA-N
mass: 164.15802
monoisotopicmass: 164.047
smiles: OC(=O)C(=O)Cc1ccccc1
has_alternative_id: CHEBI:26009
has_alternative_id: CHEBI:45005
has_alternative_id: CHEBI:8105
database_cross_reference: Beilstein:2207312
database_cross_reference: CAS:156-06-9
database_cross_reference: DrugBank:DB03884
database_cross_reference: ECMDB:ECMDB00205
database_cross_reference: Gmelin:972243
database_cross_reference: HMDB:HMDB0000205
database_cross_reference: KEGG:C00166
database_cross_reference: KNApSAcK:C00000751
database_cross_reference: PDBeChem:PPY
database_cross_reference: PMID:132040
database_cross_reference: PMID:153583
database_cross_reference: PMID:16742815
database_cross_reference: PMID:20504690
database_cross_reference: PMID:2291475
database_cross_reference: PMID:4025205
database_cross_reference: PMID:719897
database_cross_reference: PMID:8216688
database_cross_reference: PMID:9869358
database_cross_reference: Reaxys:2207312
database_cross_reference: Wikipedia:Phenylpyruvic_acid
database_cross_reference: YMDB:YMDB00786
has_exact_synonym: 2-oxo-3-phenylpropanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 3-PHENYLPYRUVIC ACID
has_related_synonym: 3-Phenyl-2-oxopropanoate
has_related_synonym: 3-phenyl-2-oxopropanoic acid
has_related_synonym: 3-phenylpyruvic acid
has_related_synonym: Phenylbrenztraubensaeure
has_related_synonym: Phenylpyruvate
has_related_synonym: Phenylpyruvic acid
has_related_synonym: alpha-Ketohydrocinnamic acid
has_related_synonym: alpha-oxo-benzenepropanoic acid
has_related_synonym: beta-phenylpyruvic acid
has_related_synonym: keto-Phenylpyruvate
id: CHEBI:30851
in_subset: 3 STAR

galactaric acid
type: Class
subclass of: hexaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_35390
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_48871
definition: A hexaric acid resulting from formal oxidative ring cleavage of galactose.
imported from: chebi.owl
formula: C6H10O8
inchi: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
inchikey: DSLZVSRJTYRBFB-DUHBMQHGSA-N
mass: 210.13880
monoisotopicmass: 210.038
has_alternative_id: CHEBI:24137
has_alternative_id: CHEBI:4130
has_alternative_id: CHEBI:5250
database_cross_reference: Beilstein:1728117
database_cross_reference: CAS:526-99-8
database_cross_reference: Gmelin:165629
database_cross_reference: HMDB:HMDB0000639
database_cross_reference: KEGG:C00879
database_cross_reference: MetaCyc:D-GALACTARATE
database_cross_reference: PMID:11675026
database_cross_reference: PMID:12459157
database_cross_reference: PMID:1288842
database_cross_reference: PMID:16667263
database_cross_reference: PMID:23052862
database_cross_reference: Patent:WO2010072902
database_cross_reference: Reaxys:1728117
database_cross_reference: Wikipedia:Galactaric_acid
has_exact_synonym: (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
has_exact_synonym: Galactaric acid
has_exact_synonym: meso-galactaric acid
has_obo_namespace: chebi_ontology
has_related_synonym: Galactarsaeure
has_related_synonym: Galactosaccharic acid
has_related_synonym: Galaktarsaeure
has_related_synonym: Mucic acid
has_related_synonym: Mucinsaeure
has_related_synonym: Saccharolactic acid
has_related_synonym: Schleimsaeure
has_related_synonym: acido galactarico
has_related_synonym: acido mucico
id: CHEBI:30852
in_subset: 3 STAR

indole-3-acetate
type: Class
subclass of: CHEBI_38468
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: indole-3-acetic acid
definition: An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid.
imported from: chebi.owl
formula: C10H8NO2
inchi: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1
inchikey: SEOVTRFCIGRIMH-UHFFFAOYSA-M
mass: 174.17660
monoisotopicmass: 174.056
smiles: [O-]C(=O)Cc1c[nH]c2ccccc12
has_alternative_id: CHEBI:14447
has_alternative_id: CHEBI:14452
has_alternative_id: CHEBI:24801
database_cross_reference: Beilstein:3906817
database_cross_reference: Gmelin:329972
database_cross_reference: Reaxys:3906817
has_exact_synonym: 1H-indol-3-ylacetate
has_obo_namespace: chebi_ontology
has_related_synonym: (indol-3-yl)acetate
has_related_synonym: 2-(indol-3-yl)ethanoate
id: CHEBI:30854
in_subset: 3 STAR

methylmalonic acid
type: Class
subclass of: CHEBI_66873
subclass of: Restriction
  on property: has functional parent
  some values from: malonic acid
definition: A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group.
imported from: chebi.owl
formula: C4H6O4
inchi: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
inchikey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
mass: 118.08804
monoisotopicmass: 118.027
smiles: CC(C(O)=O)C(O)=O
has_alternative_id: CHEBI:25319
has_alternative_id: CHEBI:42270
has_alternative_id: CHEBI:6881
database_cross_reference: Beilstein:1756084
database_cross_reference: CAS:516-05-2
database_cross_reference: DrugBank:DB04183
database_cross_reference: Gmelin:50008
database_cross_reference: HMDB:HMDB0000202
database_cross_reference: KEGG:C02170
database_cross_reference: LIPID_MAPS_instance:LMFA01170118
database_cross_reference: MetaCyc:CPD-546
database_cross_reference: PDBeChem:DXX
database_cross_reference: PMID:11673368
database_cross_reference: PMID:15770414
database_cross_reference: PMID:17190852
database_cross_reference: PMID:21478039
database_cross_reference: PMID:21652239
database_cross_reference: PMID:21687976
database_cross_reference: PMID:21748409
database_cross_reference: PMID:21802231
database_cross_reference: PMID:21896502
database_cross_reference: PMID:22104738
database_cross_reference: PMID:22233538
database_cross_reference: PMID:22301932
database_cross_reference: PMID:22332180
database_cross_reference: PMID:22377700
database_cross_reference: PMID:22422209
database_cross_reference: PMID:22424943
database_cross_reference: PMID:22509143
database_cross_reference: PMID:22537172
database_cross_reference: PMID:22770225
database_cross_reference: Reaxys:1756084
database_cross_reference: Wikipedia:Methylmalonic_acid
has_exact_synonym: METHYLMALONIC ACID
has_exact_synonym: Methylmalonic acid
has_exact_synonym: methylpropanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1,1-Ethanedicarboxylic acid
has_related_synonym: 2-methylmalonic acid
has_related_synonym: Isosuccinic acid
has_related_synonym: alpha-methylmalonic acid
id: CHEBI:30860
in_subset: 3 STAR

alcohol
type: Class
subclass of: CHEBI_33822
definition: A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom.
imported from: chebi.owl
formula: HOR
monoisotopicmass: 17.003
smiles: O[*]
has_alternative_id: CHEBI:13804
has_alternative_id: CHEBI:22288
has_alternative_id: CHEBI:2553
database_cross_reference: KEGG:C00069
has_exact_synonym: Alcohol
has_exact_synonym: alcohols
has_obo_namespace: chebi_ontology
has_related_synonym: an alcohol
id: CHEBI:30879
in_subset: 3 STAR

isocitric acid
type: Class
subclass of: tricarboxylic acid
definition: A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions substituted with a carboxy group.
imported from: chebi.owl
formula: C6H8O7
inchi: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
inchikey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
mass: 192.12352
monoisotopicmass: 192.027
smiles: OC(C(CC(O)=O)C(O)=O)C(O)=O
has_alternative_id: CHEBI:24886
has_alternative_id: CHEBI:5998
database_cross_reference: Beilstein:1727945
database_cross_reference: CAS:320-77-4
database_cross_reference: DrugBank:DB01727
database_cross_reference: ECMDB:ECMDB04088
database_cross_reference: HMDB:HMDB0000193
database_cross_reference: KEGG:C00311
database_cross_reference: KNApSAcK:C00001188
database_cross_reference: MetaCyc:Isocitrate
database_cross_reference: PMID:17439666
database_cross_reference: PMID:23989918
database_cross_reference: PMID:24702026
database_cross_reference: Reaxys:1727945
database_cross_reference: Wikipedia:Isocitric_acid
database_cross_reference: YMDB:YMDB00026
has_exact_synonym: 1-hydroxypropane-1,2,3-tricarboxylic acid
has_exact_synonym: 3-carboxy-2,3-dideoxypentaric acid
has_exact_synonym: Isocitric acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Hydroxypropane-1,2,3-tricarboxylic acid
has_related_synonym: 1-Hydroxytricarballylic acid
id: CHEBI:30887
in_subset: 3 STAR

biapenem
type: Class
subclass of: organic sulfide
subclass of: organic heterobicyclic compound
subclass of: CHEBI_46633
definition: A carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively.
imported from: chebi.owl
formula: C15H18N4O4S
inchikey: MRMBZHPJVKCOMA-YJFSRANCSA-N
mass: 350.39398
monoisotopicmass: 350.105
database_cross_reference: Beilstein:5835582
database_cross_reference: Beilstein:7394875
database_cross_reference: CAS:120410-24-4
database_cross_reference: Drug_Central:365
database_cross_reference: KEGG:C11268
database_cross_reference: KEGG:D01057
database_cross_reference: PMID:28543395
database_cross_reference: PMID:8031067
has_exact_synonym: (6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate
has_exact_synonym: Biapenem
has_obo_namespace: chebi_ontology
has_related_synonym: (4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
has_related_synonym: BIPM
has_related_synonym: biapenem
id: CHEBI:3089
in_subset: 3 STAR

1-alkyl-sn-glycero-3-phosphocholine
type: Class
subclass of: CHEBI_64590
subclass of: CHEBI_78193
definition: A glycerophosphocholine that consists of L-alpha-glycerophosphocholine carrying an unspecified alkyl substituent at position 1.
imported from: chebi.owl
formula: C8H19NO6PR
mass: 256.214
monoisotopicmass: 256.095
smiles: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO[*]
has_alternative_id: CHEBI:11242
has_alternative_id: CHEBI:11247
has_alternative_id: CHEBI:19016
database_cross_reference: KEGG:C04317
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Alkyl-2-lyso-sn-glycero-3-phosphocholine
has_related_synonym: 1-O-alkyl-sn-glycero-3-phosphocholine
has_related_synonym: 1-Organyl-2-lyso-sn-glycero-3-phosphocholine
has_related_synonym: 1-Radyl-2-lyso-sn-glycero-3-phosphocholine
id: CHEBI:30909
in_subset: 3 STAR

glucitol
type: Class
subclass of: hexitol
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
imported from: chebi.owl
formula: C6H14O6
has_alternative_id: CHEBI:15093
has_alternative_id: CHEBI:26724
has_alternative_id: CHEBI:26726
has_alternative_id: CHEBI:33795
has_alternative_id: CHEBI:33796
has_alternative_id: CHEBI:9201
database_cross_reference: Beilstein:1721909
database_cross_reference: Gmelin:83165
database_cross_reference: Wikipedia:Sorbitol
has_exact_synonym: glucitol
has_obo_namespace: chebi_ontology
has_related_synonym: Sorbitol
has_related_synonym: gulitol
has_related_synonym: rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
has_related_synonym: sorbitol
id: CHEBI:30911
in_subset: 3 STAR

2-oxoglutaric acid
type: Class
subclass of: CHEBI_36145
subclass of: Restriction
  on property: has functional parent
  some values from: glutaric acid
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-oxoglutarate(1-)
definition: An oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle.
imported from: chebi.owl
formula: C5H6O5
inchi: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
inchikey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
mass: 146.09810
monoisotopicmass: 146.022
smiles: OC(=O)CCC(=O)C(O)=O
has_alternative_id: CHEBI:1253
has_alternative_id: CHEBI:19749
has_alternative_id: CHEBI:40661
database_cross_reference: Beilstein:1705689
database_cross_reference: CAS:328-50-7
database_cross_reference: DrugBank:DB02926
database_cross_reference: Gmelin:602480
database_cross_reference: HMDB:HMDB0000208
database_cross_reference: KEGG:C00026
database_cross_reference: KNApSAcK:C00000769
database_cross_reference: MetaCyc:2-KETOGLUTARATE
database_cross_reference: PDBeChem:AKG
database_cross_reference: PMID:17439666
database_cross_reference: PMID:18990406
database_cross_reference: PMID:20155414
database_cross_reference: PMID:20200292
database_cross_reference: PMID:20583149
database_cross_reference: PMID:20636327
database_cross_reference: PMID:21964641
database_cross_reference: Reaxys:1705689
database_cross_reference: Wikipedia:Alpha-Ketoglutaric_acid
has_exact_synonym: 2-oxopentanedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2-Ketoglutaric acid
has_related_synonym: Oxoglutaric acid
has_related_synonym: alpha-Ketoglutaric acid
has_related_synonym: alpha-ketoglutaric acid
id: CHEBI:30915
in_subset: 3 STAR

2-oxoglutarate(1-)
type: Class
subclass of: CHEBI_35695
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_35907
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 2-oxoglutarate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: 2-oxoglutaric acid
definition: A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid.
imported from: chebi.owl
formula: C5H5O5
inchi: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1
inchikey: KPGXRSRHYNQIFN-UHFFFAOYSA-M
mass: 145.09020
monoisotopicmass: 145.014
smiles: OC(=O)CCC(=O)C([O-])=O
database_cross_reference: Beilstein:4132418
database_cross_reference: Gmelin:2159365
database_cross_reference: Reaxys:4132418
has_exact_synonym: 4-carboxy-2-oxobutanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 2-ketoglutarate
id: CHEBI:30916
in_subset: 3 STAR

L-tartrate(2-)
type: Class
subclass of: tartrate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35398
subclass of: Restriction
  on property: is enantiomer of
  some values from: D-tartrate(2-)
imported from: chebi.owl
formula: C4H4O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1
inchikey: FEWJPZIEWOKRBE-JCYAYHJZSA-L
mass: 148.07096
monoisotopicmass: 148.001
smiles: O[C@H]([C@@H](O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:10961
has_alternative_id: CHEBI:11018
has_alternative_id: CHEBI:18711
database_cross_reference: Beilstein:3906378
database_cross_reference: CAS:87-69-4
database_cross_reference: Gmelin:305937
database_cross_reference: KEGG:C00898
has_exact_synonym: (2R,3R)-2,3-dihydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (+)-tartrate
has_related_synonym: (2R,3R)-2,3-dihydroxysuccinate
has_related_synonym: (2R,3R)-tartrate
has_related_synonym: (R,R)-Tartrate
has_related_synonym: L-threarate
id: CHEBI:30924
in_subset: 3 STAR

D-tartrate(2-)
type: Class
subclass of: tartrate(2-)
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35399
subclass of: Restriction
  on property: is enantiomer of
  some values from: L-tartrate(2-)
imported from: chebi.owl
formula: C4H4O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1
inchikey: FEWJPZIEWOKRBE-LWMBPPNESA-L
mass: 148.07096
monoisotopicmass: 148.001
smiles: O[C@@H]([C@H](O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:11077
has_alternative_id: CHEBI:18807
database_cross_reference: Beilstein:5740672
database_cross_reference: Gmelin:326909
has_exact_synonym: (2S,3S)-2,3-dihydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (-)-tartrate
has_related_synonym: (2S,3S)-2,3-dihydroxysuccinate
has_related_synonym: (2S,3S)-tartrate
has_related_synonym: (S,S)-tartrate
has_related_synonym: D-threarate
id: CHEBI:30927
in_subset: 3 STAR

meso-tartrate(2-)
type: Class
subclass of: 2,3-dihydroxybutanedioate
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_35400
imported from: chebi.owl
formula: C4H4O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+
inchikey: FEWJPZIEWOKRBE-XIXRPRMCSA-L
mass: 148.07096
monoisotopicmass: 148.001
smiles: O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:12824
has_alternative_id: CHEBI:25207
database_cross_reference: Beilstein:3906377
database_cross_reference: Gmelin:326908
has_exact_synonym: (2R,3S)-2,3-dihydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: (2R,3S)-2,3-dihydroxysuccinate
has_related_synonym: (2R,3S)-tartrate
has_related_synonym: erythrarate
id: CHEBI:30928
in_subset: 3 STAR

2,3-dihydroxybutanedioate
type: Class
subclass of: tartrate
subclass of: CHEBI_61336
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: CHEBI_48929
definition: A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate.
imported from: chebi.owl
formula: C4H4O6
inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2
inchikey: FEWJPZIEWOKRBE-UHFFFAOYSA-L
mass: 148.07096
monoisotopicmass: 148.001
smiles: OC(C(O)C([O-])=O)C([O-])=O
has_alternative_id: CHEBI:26850
database_cross_reference: Beilstein:1876435
has_exact_synonym: 2,3-dihydroxybutanedioate
has_obo_namespace: chebi_ontology
has_related_synonym: 2,3-dihydroxysuccinate
has_related_synonym: tartrate
id: CHEBI:30929
in_subset: 3 STAR

trioxidophosphate(1-)
type: Class
subclass of: CHEBI_33461
subclass of: CHEBI_79389
imported from: chebi.owl
formula: O3P
inchi: InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1
inchikey: UEZVMMHDMIWARA-UHFFFAOYSA-M
mass: 78.97196
monoisotopicmass: 78.959
smiles: [O-]P(=O)=O
database_cross_reference: Gmelin:81832
has_exact_synonym: trioxidophosphate(1-)
has_obo_namespace: chebi_ontology
has_related_synonym: PO3(-)
has_related_synonym: [PO3](-)
id: CHEBI:30932
in_subset: 3 STAR

6-aminopenicillanate
type: Class
subclass of: CHEBI_51356
subclass of: Restriction
  on property: is conjugate acid of
  some values from: 6-aminopenicillanic acid
imported from: chebi.owl
formula: C8H11N2O3S
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
inchikey: NGHVIOIJCVXTGV-ALEPSDHESA-M
mass: 215.25062
monoisotopicmass: 215.049
has_alternative_id: CHEBI:12207
has_alternative_id: CHEBI:20704
database_cross_reference: Gmelin:604420
database_cross_reference: KEGG:C02954
has_exact_synonym: (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
has_obo_namespace: chebi_ontology
id: CHEBI:30938
in_subset: 3 STAR

amicetose
type: Class
subclass of: CHEBI_50191
imported from: chebi.owl
formula: C6H12O3
inchi: InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1
inchikey: XXIHHRIZGBRENI-RITPCOANSA-N
mass: 132.15770
monoisotopicmass: 132.079
smiles: C[C@@H](O)[C@@H](O)CCC=O
database_cross_reference: Reaxys:5726766
has_exact_synonym: 2,3,6-trideoxy-D-erythro-hexose
has_exact_synonym: Amicetose
has_obo_namespace: chebi_ontology
has_related_synonym: (4S,5R)-4,5-dihydroxyhexanal
has_related_synonym: 2,3,6-Trideoxy-D-erythro-hexose
id: CHEBI:30941
in_subset: 3 STAR

tyvelose
type: Class
subclass of: CHEBI_33983
imported from: chebi.owl
formula: C6H12O4
inchi: InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1
inchikey: GNTQICZXQYZQNE-SRQIZXRXSA-N
mass: 148.15708
monoisotopicmass: 148.074
has_alternative_id: CHEBI:46313
database_cross_reference: CAS:5658-12-8
database_cross_reference: DrugBank:DB04028
has_exact_synonym: 3,6-dideoxy-D-arabino-hexose
has_obo_namespace: chebi_ontology
has_related_synonym: 3,6-dideoxy-D-mannose
has_related_synonym: Tyv
id: CHEBI:30943
in_subset: 3 STAR

ascarylose
type: Class
subclass of: dideoxyhexose
definition: A dideoxyhexose that is L-arabinohexose in which the hydroxy groups at positions 3 and 6 are replaced by hydrogen.
imported from: chebi.owl
database_cross_reference: MetaCyc:CPD-9396
has_exact_synonym: 3,6-dideoxy-L-arabino-hexose
has_obo_namespace: chebi_ontology
has_related_synonym: 3,6-dideoxy-L-mannose
id: CHEBI:30944
in_subset: 3 STAR

potassium thiocyanate
type: Class
subclass of: potassium salt
definition: A potassium salt which is the monopotassium salt of thiocyanic acid.
imported from: chebi.owl
formula: CKNS
inchi: InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1
inchikey: ZNNZYHKDIALBAK-UHFFFAOYSA-M
mass: 97.18174
monoisotopicmass: 96.939
smiles: [K+].[S-]C#N
database_cross_reference: Beilstein:3594799
database_cross_reference: CAS:333-20-0
database_cross_reference: Gmelin:21362
has_exact_synonym: potassium thiocyanate
has_obo_namespace: chebi_ontology
has_related_synonym: KSCN
has_related_synonym: Rhocya
has_related_synonym: potassium rhodanate
has_related_synonym: potassium rhodanide
has_related_synonym: potassium sulfocyanate
id: CHEBI:30951
in_subset: 3 STAR

pyridoxine hydrochloride
type: Class
subclass of: CHEBI_36807
subclass of: Restriction
  on property: has functional parent
  some values from: pyridoxine
imported from: chebi.owl
formula: C8H12ClNO3
inchi: InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
inchikey: ZUFQODAHGAHPFQ-UHFFFAOYSA-N
mass: 205.63852
monoisotopicmass: 205.051
smiles: Cl[H].Cc1ncc(CO)c(CO)c1O
database_cross_reference: Beilstein:3632435
database_cross_reference: CAS:58-56-0
database_cross_reference: Gmelin:1067921
has_exact_synonym: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride
has_obo_namespace: chebi_ontology
has_related_synonym: 2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride
has_related_synonym: 3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride
has_related_synonym: 5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride
has_related_synonym: pyridoxol hydrochloride
has_related_synonym: vitamin B6 hydrochloride
id: CHEBI:30961
in_subset: 3 STAR

digitoxose
type: Class
subclass of: dideoxyhexose
imported from: chebi.owl
formula: C6H12O4
inchi: InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1
inchikey: JWFRNGYBHLBCMB-NGJCXOISSA-N
mass: 148.15710
monoisotopicmass: 148.074
smiles: C[C@@H](O)[C@@H](O)[C@@H](O)CC=O
database_cross_reference: CAS:527-52-6
has_exact_synonym: 2,6-dideoxy-D-ribo-hexose
has_obo_namespace: chebi_ontology
has_related_synonym: 2,6-Dideoxy-D-altrose
has_related_synonym: D-Digitoxose
id: CHEBI:30981
in_subset: 3 STAR

levoglucosenone
type: Class
subclass of: anhydrohexose
subclass of: deoxyketohexose
imported from: chebi.owl
formula: C6H6O3
inchi: InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1
inchikey: HITOXZPZGPXYHY-UJURSFKZSA-N
mass: 126.11004
monoisotopicmass: 126.032
smiles: O=C1C=C[C@H]2CO[C@@H]1O2
database_cross_reference: CAS:37112-31-5
database_cross_reference: Patent:US5041566
has_exact_synonym: (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
has_exact_synonym: 1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose
has_obo_namespace: chebi_ontology
has_related_synonym: (1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one
id: CHEBI:30999
in_subset: 3 STAR

octacosanoic acid
type: Class
subclass of: very long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: octacosanoate
definition: A C28, very long straight-chain, saturated fatty acid.
imported from: chebi.owl
formula: C28H56O2
inchikey: UTOPWMOLSKOLTQ-UHFFFAOYSA-N
mass: 424.744
monoisotopicmass: 424.428
smiles: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O
has_alternative_id: CHEBI:132862
database_cross_reference: Beilstein:1801616
database_cross_reference: CAS:506-48-9
database_cross_reference: HMDB:HMDB0002348
database_cross_reference: LIPID_MAPS_instance:LMFA01010028
database_cross_reference: PMID:15376388
database_cross_reference: PMID:15847942
database_cross_reference: PMID:24218964
database_cross_reference: PMID:2474624
database_cross_reference: Reaxys:1801616
database_cross_reference: Wikipedia:Montanic_acid
has_exact_synonym: octacosanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-octacosanoic acid
has_related_synonym: CH3-[CH2]26-COOH
has_related_synonym: Octacosancarbonsaeure
has_related_synonym: Octacosansaeure
has_related_synonym: montanic acid
has_related_synonym: n-octacosanoic acid
has_related_synonym: n-octaeicosanoic acid
has_related_synonym: octacosoic acid
has_related_synonym: octaeicosanoic acid
id: CHEBI:31001
in_subset: 3 STAR

octacosanoate
type: Class
subclass of: CHEBI_58950
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: Restriction
  on property: is conjugate base of
  some values from: octacosanoic acid
definition: A very long straight-chain saturated fatty acid anion and the conjugate base of octacosanoic acid (montanic acid), arising from deprotonation of the carboxy group.
imported from: chebi.owl
formula: C28H55O2
inchikey: UTOPWMOLSKOLTQ-UHFFFAOYSA-M
mass: 423.736
monoisotopicmass: 423.420
smiles: C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O
database_cross_reference: PMID:15513825
has_exact_synonym: octacosanoate
has_obo_namespace: chebi_ontology
has_related_synonym: 1-octacosanoate
has_related_synonym: CH3-[CH2]26-COO(-)
has_related_synonym: montanate
has_related_synonym: n-octacosanoate
has_related_synonym: octaeicosanoate
id: CHEBI:31002
in_subset: 3 STAR

melissic acid
type: Class
subclass of: very long-chain fatty acid
subclass of: CHEBI_39418
subclass of: Restriction
  on property: is conjugate acid of
  some values from: melissate
definition: A C30, very long straight-chain, saturated fatty acid.
imported from: chebi.owl
formula: C30H60O2
inchikey: VHOCUJPBKOZGJD-UHFFFAOYSA-N
mass: 452.79620
monoisotopicmass: 452.459
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
database_cross_reference: Beilstein:1803689
database_cross_reference: CAS:506-50-3
database_cross_reference: Gmelin:1622816
database_cross_reference: LIPID_MAPS_instance:LMFA01010030
database_cross_reference: Reaxys:1803689
has_exact_synonym: melissic acid
has_exact_synonym: triacontanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 1-triacontanoic acid
has_related_synonym: CH3-[CH2]28-COOH
has_related_synonym: Triacontansaeure
has_related_synonym: myricic acid
has_related_synonym: n-triacontanoic acid
has_related_synonym: triacontoic acid
id: CHEBI:31003
in_subset: 3 STAR

melissate
type: Class
subclass of: CHEBI_58950
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: Restriction
  on property: is conjugate base of
  some values from: melissic acid
definition: A very long straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group.
imported from: chebi.owl
formula: C30H59O2
inchikey: VHOCUJPBKOZGJD-UHFFFAOYSA-M
mass: 451.78826
monoisotopicmass: 451.452
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
database_cross_reference: Gmelin:383247
has_exact_synonym: triacontanoate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]28-COO(-)
has_related_synonym: Triacontanoat
has_related_synonym: n-triacontanoate
has_related_synonym: triacontanoate
has_related_synonym: triacontoate
id: CHEBI:31004
in_subset: 3 STAR

triacontane
type: Class
subclass of: CHEBI_83563
definition: A straight-chain alkane with 30 carbon atoms.
imported from: chebi.owl
formula: C30H62
inchikey: JXTPJDDICSTXJX-UHFFFAOYSA-N
mass: 422.81328
monoisotopicmass: 422.485
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
database_cross_reference: Beilstein:1777281
database_cross_reference: CAS:638-68-6
database_cross_reference: PMID:22168302
database_cross_reference: PMID:23932943
database_cross_reference: PMID:24296764
database_cross_reference: Reaxys:1777281
has_exact_synonym: triacontane
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]28-CH3
has_related_synonym: n-triacontane
id: CHEBI:31006
in_subset: 3 STAR

hexacosanoic acid
type: Class
subclass of: very long-chain fatty acid
subclass of: CHEBI_39418
definition: A 26-carbon, straight-chain, saturated fatty acid.
imported from: chebi.owl
formula: C26H52O2
inchikey: XMHIUKTWLZUKEX-UHFFFAOYSA-N
mass: 396.68990
monoisotopicmass: 396.397
smiles: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
database_cross_reference: Beilstein:1799681
database_cross_reference: CAS:506-46-7
database_cross_reference: Gmelin:374172
database_cross_reference: LIPID_MAPS_instance:LMFA01010026
database_cross_reference: PMID:1911873
database_cross_reference: PMID:19135040
database_cross_reference: Reaxys:1799681
has_exact_synonym: hexacosanoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: C26:0
has_related_synonym: CH3-[CH2]24-COOH
has_related_synonym: Hexacosansaeure
has_related_synonym: ceratinic acid
has_related_synonym: ceric acid
has_related_synonym: cerinic acid
has_related_synonym: cerotic acid
has_related_synonym: cerylic acid
has_related_synonym: hexacosoic acid
has_related_synonym: hexaeicosanoic acid
has_related_synonym: n-C26:0
has_related_synonym: n-hexacosanoic acid
id: CHEBI:31009
in_subset: 3 STAR

valerate
type: Class
subclass of: CHEBI_58951
subclass of: CHEBI_58954
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate base of
  some values from: valeric acid
definition: 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.
imported from: chebi.owl
formula: C5H9O2
inchi: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
inchikey: NQPDZGIKBAWPEJ-UHFFFAOYSA-M
mass: 101.12376
monoisotopicmass: 101.060
smiles: CCCCC([O-])=O
has_alternative_id: CHEBI:14751
has_alternative_id: CHEBI:25890
database_cross_reference: Beilstein:3903735
database_cross_reference: CAS:10023-74-2
database_cross_reference: Gmelin:325619
database_cross_reference: PMID:17314444
database_cross_reference: PMID:18783570
database_cross_reference: Reaxys:3903735
has_exact_synonym: pentanoate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]3-COO(-)
has_related_synonym: n-propylacetate
has_related_synonym: pentanoate
has_related_synonym: pentanoic acid, ion(1-)
id: CHEBI:31011
in_subset: 3 STAR

lignocerate
type: Class
subclass of: CHEBI_58950
subclass of: CHEBI_58953
subclass of: CHEBI_58954
subclass of: CHEBI_83955
subclass of: Restriction
  on property: is conjugate base of
  some values from: tetracosanoic acid
definition: A straight-chain saturated fatty acid anion that is the conjugate base of lignoceric acid, formed by deprotonation of the carboxy group.
imported from: chebi.owl
formula: C24H47O2
inchikey: QZZGJDVWLFXDLK-UHFFFAOYSA-M
mass: 367.62880
monoisotopicmass: 367.358
smiles: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
database_cross_reference: Gmelin:373325
database_cross_reference: MetaCyc:TETRACOSANOATE
has_exact_synonym: lignocerate
has_exact_synonym: tetracosanoate
has_obo_namespace: chebi_ontology
has_related_synonym: CH3-[CH2]22-COO(-)
has_related_synonym: Lignocerat
has_related_synonym: Tetracosanoat
has_related_synonym: n-tetracosanoate
has_related_synonym: tetracosanate
has_related_synonym: tetracosanoate
has_related_synonym: tetracosoate
has_related_synonym: tetraeicosanoate
id: CHEBI:31014
in_subset: 3 STAR

(13S)-13-dihydrodaunorubicin
type: Class
subclass of: 13-dihydrodaunorubicin
definition: The (13S)-diastereomer of 13-dihydrodaunorubicin.
imported from: chebi.owl
formula: C27H31NO10
inchi: InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
inchikey: HJEZFVLKJYFNQW-PRFXOSGESA-N
mass: 529.53570
monoisotopicmass: 529.195
database_cross_reference: Drug_Central:4719
database_cross_reference: KEGG:C12433
database_cross_reference: LIPID_MAPS_instance:LMPK13050005
database_cross_reference: Reaxys:6773803
has_exact_synonym: (1S,3S)-3,5,12-trihydroxy-3-[(1S)-1-hydroxyethyl]-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
has_obo_namespace: chebi_ontology
id: CHEBI:31031
in_subset: 3 STAR

13-deoxydaunorubicin
type: Class
subclass of: aminoglycoside antibiotic
subclass of: p-quinones
subclass of: CHEBI_35315
subclass of: CHEBI_48120
subclass of: CHEBI_63367
definition: An aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.
imported from: chebi.owl
formula: C27H31NO9
inchi: InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
inchikey: XAMIMZAWZUSOPA-JIGXQNLBSA-N
mass: 513.53630
monoisotopicmass: 513.200
database_cross_reference: CAS:79466-09-4
database_cross_reference: KEGG:C12429
database_cross_reference: KNApSAcK:C00018343
database_cross_reference: LIPID_MAPS_instance:LMPK13050003
database_cross_reference: PMID:7328065
database_cross_reference: PMID:9098063
database_cross_reference: PMID:9864343
database_cross_reference: Patent:RU2233165
database_cross_reference: Patent:US2006100421
database_cross_reference: Reaxys:9029983
has_exact_synonym: (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: Feudomycin A
id: CHEBI:31057
in_subset: 3 STAR

13-dihydrodaunorubicin
type: Class
subclass of: aminoglycoside antibiotic
subclass of: p-quinones
subclass of: CHEBI_35315
subclass of: CHEBI_48120
subclass of: CHEBI_63367
definition: An aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.
imported from: chebi.owl
formula: C27H31NO10
inchi: InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1
inchikey: HJEZFVLKJYFNQW-FKKRWUELSA-N
mass: 529.53570
monoisotopicmass: 529.195
database_cross_reference: CAS:28008-55-1
database_cross_reference: KEGG:C12430
database_cross_reference: LIPID_MAPS_instance:LMPK13050004
database_cross_reference: PMID:9098063
database_cross_reference: PMID:9864343
database_cross_reference: Reaxys:6773802
has_exact_synonym: (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: 1-Hydroxy-13-dihydrodaunomycin
has_related_synonym: 13-Dihydrodaunomycin
has_related_synonym: Antibiotic 20-798RP
has_related_synonym: Daunomycinol
has_related_synonym: Daunorubicinol
has_related_synonym: Dihydrodaunomycin
has_related_synonym: Duborimycin
has_related_synonym: Leukaemomycin D
id: CHEBI:31059
in_subset: 3 STAR

2,5-dichloro-4-oxohex-2-enedioic acid
type: Class
subclass of: alpha,omega-dicarboxylic acid
subclass of: CHEBI_36145
subclass of: CHEBI_36683
definition: An alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5).
imported from: chebi.owl
formula: C6H4Cl2O5
inchi: InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)
inchikey: PLPVRWUZGSFJJB-UHFFFAOYSA-N
mass: 226.99836
monoisotopicmass: 225.944
smiles: [H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O
database_cross_reference: KEGG:C12835
has_exact_synonym: 2,5-dichloro-4-oxohex-2-enedioic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 2,5-Dichloro-4-oxohex-2-enedioate
id: CHEBI:31074
in_subset: 3 STAR

3-dimethylallyl-4-hydroxybenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
subclass of: Restriction
  on property: has role
  some values from: CHEBI_76924
subclass of: Restriction
  on property: is conjugate acid of
  some values from: CHEBI_74155
definition: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3.
imported from: chebi.owl
formula: C12H14O3
inchi: InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
inchikey: LBSJJNAMGVDGCU-UHFFFAOYSA-N
mass: 206.23780
monoisotopicmass: 206.094
smiles: CC(C)=CCc1cc(ccc1O)C(O)=O
has_alternative_id: CHEBI:69544
database_cross_reference: KEGG:C12458
database_cross_reference: PMID:10801869
database_cross_reference: PMID:12480894
database_cross_reference: PMID:12618544
database_cross_reference: PMID:14622269
database_cross_reference: PMID:15218104
database_cross_reference: Patent:WO2009098287
database_cross_reference: Reaxys:2644226
has_exact_synonym: 4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: 4-hydroxy-3-prenylbenzoic acid
id: CHEBI:31111
in_subset: 3 STAR

3-hexaprenyl-4-hydroxybenzoic acid
type: Class
subclass of: monohydroxybenzoic acid
imported from: chebi.owl
formula: C37H54O3
inchi: InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
inchikey: LKMQQQABIGIHGL-LAAQXVIISA-N
mass: 546.82286
monoisotopicmass: 546.407
database_cross_reference: CAS:65848-03-5
database_cross_reference: KEGG:C13425
has_exact_synonym: 3-Hexaprenyl-4-hydroxybenzoic acid
has_exact_synonym: 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid
has_obo_namespace: chebi_ontology
has_related_synonym: (all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid
has_related_synonym: all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid
id: CHEBI:31116
in_subset: 3 STAR

acemetacin
type: Class
subclass of: indol-3-yl carboxylic acid
subclass of: monocarboxylic acid
subclass of: CHEBI_33308
subclass of: CHEBI_75884
subclass of: CHEBI_83403
subclass of: Restriction
  on property: has functional parent
  some values from: CHEBI_49662
definition: A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin.
imported from: chebi.owl
formula: C21H18ClNO6
inchi: InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
inchikey: FSQKKOOTNAMONP-UHFFFAOYSA-N
mass: 415.82400
monoisotopicmass: 415.082
database_cross_reference: CAS:53164-05-9
database_cross_reference: Drug_Central:47
database_cross_reference: KEGG:D01582
database_cross_reference: LINCS:LSM-5753
database_cross_reference: Patent:DE2234651
database_cross_reference: Patent:US3910952
database_cross_reference: Reaxys:501672
database_cross_reference: Wikipedia:Acemetacin
has_exact_synonym: {2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid
has_obo_namespace: chebi_ontology
has_related_synonym: Acemix
has_related_synonym: Emflex
has_related_synonym: K 708
has_related_synonym: K-708
has_related_synonym: Rantudil
has_related_synonym: Solart
has_related_synonym: TV-1322
has_related_synonym: TVX 3322
has_related_synonym: acemetacin
has_related_synonym: acemetacina
has_related_synonym: acemetacine
has_related_synonym: acemetacinum
has_related_synonym: indometacin carboxymethyl ester
has_related_synonym: indometacin glycolic ester
has_related_synonym: indomethacin carboxymethyl ester
has_related_synonym: indomethacin glycolic ester
id: CHEBI:31162
in_subset: 3 STAR

amfenac sodium hydrate
type: Class
subclass of: CHEBI_35505
definition: A hydrate that is the monohydrate of the sodium salt of amfenac.
imported from: chebi.owl
formula: C15H14NNaO4
inchi: InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1
inchikey: QZNJPJDUBTYMRS-UHFFFAOYSA-M
mass: 295.26570
monoisotopicmass: 295.082
smiles: O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1
database_cross_reference: CAS:61618-27-7
database_cross_reference: KEGG:D01788
database_cross_reference: PMID:6471132
database_cross_reference: PMID:7122676
database_cross_reference: PMID:8376494
database_cross_reference: Reaxys:13313120
has_exact_synonym: sodium (2-amino-3-benzoylphenyl)acetate--water (1/1)
has_obo_namespace: chebi_ontology
has_related_synonym: 2-amino-3-benzoylbenzeneacetic acid, monosodium salt, monohydrate
has_related_synonym: AHR-5850D
has_related_synonym: amfenac sodium
has_related_synonym: sodium (2-amino-3-benzoylphenyl)acetate monohydrate
id: CHEBI:31202
in_subset: 3 STAR

ammonium chloride
type: Class
subclass of: CHEBI_36093
subclass of: CHEBI_47704
definition: An inorganic chloride having ammonium as the counterion.
imported from: chebi.owl
formula: Cl.H4N
formula: ClH4N
inchi: InChI=1S/ClH.H3N/h1H;1H3
inchikey: NLXLAEXVIDQMFP-UHFFFAOYSA-N
mass: 53.49120
monoisotopicmass: 53.003
smiles: [Cl-].[H][N+]([H])([H])[H]
database_cross_reference: CAS:12125-02-9
database_cross_reference: Gmelin:10120
database_cross_reference: KEGG:C12538
database_cross_reference: KEGG:D01139
database_cross_reference: Wikipedia:Ammonium_Chloride
has_exact_synonym: Ammonium chloride
has_exact_synonym: ammonium chloride
has_obo_namespace: chebi_ontology
has_related_synonym: Ammoniumchlorid
has_related_synonym: NH4Cl
has_related_synonym: [NH4]Cl
has_related_synonym: azanium chloride
id: CHEBI:31206
in_subset: 3 STAR

ampicillin trihydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: ampicillin
imported from: chebi.owl
formula: C16H19N3O4S.3H2O
formula: C16H25N3O7S
inchi: InChI=1S/C16H19N3O4S.3H2O/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);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
inchikey: RXDALBZNGVATNY-CWLIKTDRSA-N
mass: 403.45172
monoisotopicmass: 403.141
database_cross_reference: Beilstein:5399534
database_cross_reference: CAS:7177-48-2
database_cross_reference: DrugBank:DB00415
database_cross_reference: KEGG:D01251
has_exact_synonym: 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate
has_obo_namespace: chebi_ontology
has_related_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 trihydrate
has_related_synonym: Binotal
has_related_synonym: Campicillin
has_related_synonym: Penbritin
has_related_synonym: Principen
has_related_synonym: aminobenzylpenicillin trihydrate
id: CHEBI:31209
in_subset: 3 STAR

bis(glycerophospho)glycerol
type: Class
subclass of: glycerol phosphate
definition: A glycerol phosphate that consists of a linear array of three glycerol units connected by phosphodiester linkages.
imported from: chebi.owl
formula: C9H22O13P2
inchi: InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)
inchikey: RCBRFGAYXGRKBS-UHFFFAOYSA-N
mass: 400.21070
monoisotopicmass: 400.054
database_cross_reference: Beilstein:1917002
database_cross_reference: Reaxys:1917002
has_exact_synonym: bis(2,3-dihydroxypropyl) 2-hydroxypropane-1,3-diyl bis[hydrogen (phosphate)]
has_obo_namespace: chebi_ontology
id: CHEBI:3121
in_subset: 3 STAR

antipyrine
type: Class
subclass of: CHEBI_83328
definition: A pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at C-1 and C-5 and with a phenyl group at N-2.
imported from: chebi.owl
formula: C11H12N2O
inchi: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
inchikey: VEQOALNAAJBPNY-UHFFFAOYSA-N
mass: 188.22580
monoisotopicmass: 188.095
smiles: Cc1cc(=O)n(-c2ccccc2)n1C
database_cross_reference: Beilstein:157775
database_cross_reference: CAS:60-80-0
database_cross_reference: DrugBank:DB01435
database_cross_reference: Drug_Central:861
database_cross_reference: HMDB:HMDB0015503
database_cross_reference: KEGG:C13244
database_cross_reference: KEGG:D01776
database_cross_reference: LINCS:LSM-3038
database_cross_reference: PMID:24345239
database_cross_reference: PMID:25038548
database_cross_reference: PMID:25435228
database_cross_reference: PMID:25631541
database_cross_reference: PMID:26703262
database_cross_reference: PMID:3425858
database_cross_reference: Reaxys:157775
database_cross_reference: Wikipedia:Antipyrine
has_exact_synonym: 1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
has_exact_synonym: Antipyrine
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
has_related_synonym: 2,3-Dimethyl-1-phenyl-5-pyrazolone
has_related_synonym: Phenazone
has_related_synonym: fenazona
has_related_synonym: phenazone
id: CHEBI:31225
in_subset: 3 STAR

apomorphine hydrochloride
type: Class
subclass of: CHEBI_35505
subclass of: CHEBI_36807
imported from: chebi.owl
formula: (C17H17NO2)2.2HCl.H2O
formula: C34H38Cl2N2O5
inchi: InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1
inchikey: CXWQXGNFZLHLHQ-DPFCLETOSA-N
mass: 625.58140
monoisotopicmass: 624.216
smiles: [H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23
database_cross_reference: CAS:41372-20-7
database_cross_reference: DrugBank:DB00714
database_cross_reference: KEGG:D02004
has_exact_synonym: bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate
has_obo_namespace: chebi_ontology
has_related_synonym: (6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid
has_related_synonym: 6abeta-Aporphine-10,11-diol hydrochloride hemihydrate
has_related_synonym: Apmorphine hydrochloride hemihydrate
has_related_synonym: Apomorphin hydrochlorid wasser (2/1)
has_related_synonym: Apomorphine HCl
id: CHEBI:31228
in_subset: 3 STAR

bosentan hydrate
type: Class
subclass of: CHEBI_35505
imported from: chebi.owl
formula: C27H29N5O6S.H2O
formula: C27H31N5O7S
inchi: InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
inchikey: SXTRWVVIEPWAKM-UHFFFAOYSA-N
mass: 569.63054
monoisotopicmass: 569.194
database_cross_reference: CAS:157212-55-0
database_cross_reference: DrugBank:DB00559
database_cross_reference: KEGG:D01227
has_exact_synonym: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate
has_obo_namespace: chebi_ontology
id: CHEBI:31300
in_subset: 3 STAR

butenafine hydrochloride
type: Class
subclass of: CHEBI_36807
subclass of: CHEBI_47704
definition: The hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections.
imported from: chebi.owl
formula: C23H28ClN
inchi: InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
inchikey: LJBSAUIFGPSHCN-UHFFFAOYSA-N
mass: 353.92800
monoisotopicmass: 353.191
database_cross_reference: CAS:101827-46-7
database_cross_reference: DrugBank:DB01091
database_cross_reference: KEGG:C12490
database_cross_reference: KEGG:D01093
has_exact_synonym: 1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride
has_exact_synonym: Butenafine hydrochloride
has_obo_namespace: chebi_ontology
has_related_synonym: (4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride
has_related_synonym: 4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride
has_related_synonym: N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride
has_related_synonym: butenafine HCl
id: CHEBI:31325
in_subset: 3 STAR

caffeine monohydrate
type: Class
subclass of: CHEBI_35505
subclass of: Restriction
  on property: has_part
  some values from: caffeine
imported from: chebi.owl
formula: C8H10N4O2.H2O
formula: C8H12N4O3
inchi: InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
inchikey: LCHGOKZNRDAXEK-UHFFFAOYSA-N
mass: 212.20604
monoisotopicmass: 212.091
smiles: O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12
database_cross_reference: Beilstein:4033904
database_cross_reference: CAS:5743-12-4
database_cross_reference: DrugBank:DB00201
database_cross_reference: KEGG:D01453
has_exact_synonym: 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate
has_obo_namespace: chebi_ontology
has_related_synonym: 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
id: CHEBI:31332
in_subset: 3 STAR

calcium glycerophosphate
type: Class
subclass of: CHEBI_35156
definition: An organic calcium salt having glycerol 2-phosphate(2-) as the counterion.
imported from: chebi.owl
formula: C3H7CaO6P
inchi: InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
inchikey: UHHRFSOMMCWGSO-UHFFFAOYSA-L
mass: 210.13600
monoisotopicmass: 209.961
smiles: [Ca++].OCC(CO)OP([O-])([O-])=O
database_cross_reference: CAS:27214-00-2
database_cross_reference: KEGG:C12935
database_cross_reference: KEGG:D01488
database_cross_reference: Reaxys:3744916
has_exact_synonym: Calcium Glycerophosphate
has_exact_synonym: calcium 1,3-dihydroxypropan-2-yl phosphate
has_obo_namespace: chebi_ontology
has_related_synonym: 1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt
has_related_synonym: 1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt
has_related_synonym: Calcium beta-glycerophosphate
has_related_synonym: beta-glycerophosphoric acid calcium salt
has_related_synonym: calcium beta-glycerophosphate
id: CHEBI:31336
in_subset: 3 STAR

calcium dibromide
type: Class
subclass of: CHEBI_35156
imported from: chebi.owl
formula: Br2Ca
inchi: InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2
inchikey: WGEFECGEFUFIQW-UHFFFAOYSA-L
mass: 199.88600
monoisotopicmass: 197.799
smiles: [Ca++].[Br-].[Br-]
database_cross_reference: CAS:7789-41-5
database_cross_reference: KEGG:C13189
database_cross_reference: KEGG:D01723
has_exact_synonym: calcium dibromide
has_obo_namespace: chebi_ontology
has_related_synonym: CaBr2
has_related_synonym: Calcium bromide
has_related_synonym: Kalziumbromid
id: CHEBI:31338
in_subset: 3 STAR

Calcium hypochlorite
type: Class
subclass of: CHEBI_35156
imported from: chebi.owl
formula: 2ClO.Ca
formula: CaCl2O2
inchi: InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1
inchikey: ZKQDCIXGCQPQNV-UHFFFAOYSA-N
mass: 142.983
monoisotopicmass: 141.890
smiles: Cl[O-].[Ca+2].Cl[O-]
database_cross_reference: CAS:7778-54-3
database_cross_reference: KEGG:D01727
has_exact_synonym: Calcium hypochlorite
has_obo_namespace: chebi_ontology
has_related_synonym: Chlorinated lime
has_related_synonym: bleaching powder
id: CHEBI:31342
in_subset: 2 STAR

Calcium pantothenate
type: Class
subclass of: CHEBI_60027
imported from: chebi.owl
formula: 2C9H16NO5.Ca
mass: 476.533
monoisotopicmass: 476.168
database_cross_reference: CAS:137-08-6
database_cross_reference: KEGG:C12276
database_cross_reference: KEGG:D01082
has_exact_synonym: Calcium pantothenate
has_obo_namespace: chebi_ontology
id: CHEBI:31345
in_subset: 2 STAR

calcium sulfate
type: Class
subclass of: CHEBI_35156
imported from: chebi.owl
formula: CaO4S
formula: O4S.Ca
inchi: InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
inchikey: OSGAYBCDTDRGGQ-UHFFFAOYSA-L
mass: 136.14160
monoisotopicmass: 135.914
smiles: [Ca++].[O-]S([O-])(=O)=O
database_cross_reference: CAS:7778-18-9
database_cross_reference: KEGG:C13194
database_cross_reference: KEGG:D09201
has_exact_synonym: Calcium sulfate
has_exact_synonym: calcium sulfate
has_obo_namespace: chebi_ontology
has_related_synonym: CaSO4
has_related_synonym: Kalziumsulfat
has_related_synonym: anhydrous gypsum
has_related_synonym: calcium sulfate, anhydrous
has_related_synonym: calcium sulphate
id: CHEBI:31346
in_subset: 3 STAR

capecitabine
type: Class
subclass of: carbamate ester
subclass of: cytidines
subclass of: CHEBI_37143
definition: A carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted to its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers.
imported from: chebi.owl
formula: C15H22FN3O6
inchi: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
inchikey: GAGWJHPBXLXJQN-UORFTKCHSA-N
mass: 359.35010
monoisotopicmass: 359.149
database_cross_reference: CAS:154361-50-9
database_cross_reference: DrugBank:DB01101
database_cross_reference: Drug_Central:480
database_cross_reference: HMDB:HMDB0015233
database_cross_reference: KEGG:C12650
database_cross_reference: KEGG:D01223
database_cross_reference: LINCS:LSM-5705
database_cross_reference: Reaxys:8583270
database_cross_reference: Wikipedia:Capecitabine
has_exact_synonym: 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine
has_obo_namespace: chebi_ontology
has_related_synonym: (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester
has_related_synonym: Capecitabin
has_related_synonym: Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate
has_related_synonym: Xeloda
has_related_synonym: capecitabina
has_related_synonym: capecitabine
has_related_synonym: capecitabinum
has_related_synonym: pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate
id: CHEBI:31348
in_subset: 3 STAR

Carboxymethylcellulose cellulose carboxymethyl ether
type: Class
subclass of: hexose
imported from: chebi.owl
formula: C6H12O6.C2H4O2
formula: C8H15NaO8
inchi: InChI=1S/C6H12O6.C2H4O2.Na/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(3)4;/h1,3-6,8-12H,2H2;1H3,(H,3,4);/q;;+1/p-1
inchikey: QMGYPNKICQJHLN-UHFFFAOYSA-M
mass: 262.190
monoisotopicmass: 262.066
smiles: C(=O)C(C(C(O)C(O)CO)O)O.C(C)([O-])=O.[Na+]
database_cross_reference: CAS:9000-11-7
database_cross_reference: KEGG:D01544
has_exact_synonym: Carboxymethylcellulose cellulose carboxymethyl ether
has_obo_namespace: chebi_ontology
has_related_synonym: Carmellose
id: CHEBI:31357
in_subset: 2 STAR

carminomycin
type: Class
subclass of: aminoglycoside antibiotic
subclass of: p-quinones
subclass of: CHEBI_49322
subclass of: CHEBI_51286
definition: A toxic anthracycline antibiotic that is produced by Actinomadura carminata and also has potent antineoplastic activity.
imported from: chebi.owl
formula: C26H27NO10
inchi: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
inchikey: XREUEWVEMYWFFA-CSKJXFQVSA-N
mass: 513.49330
monoisotopicmass: 513.163
database_cross_reference: CAS:39472-31-6
database_cross_reference: Drug_Central:510
database_cross_reference: KEGG:C12432
database_cross_reference: MetaCyc:CPD-15734
database_cross_reference: PMID:1020931
database_cross_reference: PMID:1020945
database_cross_reference: PMID:1037187
database_cross_reference: PMID:1037188
database_cross_reference: PMID:1101812
database_cross_reference: PMID:210711
database_cross_reference: PMID:21199801
database_cross_reference: PMID:334058
database_cross_reference: PMID:350145
database_cross_reference: PMID:3631931
database_cross_reference: PMID:411416
database_cross_reference: PMID:629523
database_cross_reference: PMID:6546298
database_cross_reference: PMID:6582798
database_cross_reference: PMID:677842
database_cross_reference: PMID:677851
database_cross_reference: PMID:677854
database_cross_reference: PMID:6943332
database_cross_reference: PMID:79334
database_cross_reference: PMID:798543
database_cross_reference: PMID:883801
database_cross_reference: PMID:883808
database_cross_reference: PMID:911158
database_cross_reference: PMID:999239
database_cross_reference: Patent:US2006100421
database_cross_reference: Patent:WO2006104668
database_cross_reference: Reaxys:1674904
has_exact_synonym: (1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
has_obo_namespace: chebi_ontology
has_related_synonym: CCRIS 961
has_related_synonym: Karminomycin
has_related_synonym: O-Demethyldaunomycin
has_related_synonym: carubicin
id: CHEBI:31359
in_subset: 3 STAR

bixin
type: Class
subclass of: methyl ester
subclass of: CHEBI_35311
subclass of: CHEBI_36244
subclass of: Restriction
  on property: has role
  some values from: biological pigment
definition: A carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid.
imported from: chebi.owl
formula: C25H30O4
inchikey: RAFGELQLHMBRHD-IFNPSABLSA-N
mass: 394.504
monoisotopicmass: 394.214
smiles: C(\C=C\C(OC)=O)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)O)\C)\C)/C)/C
database_cross_reference: AGR:IND44366642
database_cross_reference: Beilstein:1729919
database_cross_reference: CAS:6983-79-5
database_cross_reference: KEGG:C08582
database_cross_reference: KNApSAcK:C00003762
database_cross_reference: PMID:19891958
database_cross_reference: PMID:20723662
database_cross_reference: PMID:20924658
database_cross_reference: PMID:21111424
database_cross_reference: PMID:21381747
database_cross_reference: PMID:21620794
database_cross_reference: PMID:21777644
database_cross_reference: PMID:21813796
database_cross_reference: PMID:22019694
database_cross_reference: PMID:22071422
database_cross_reference: Patent:WO2010149942
database_cross_reference: Reaxys:1729919
database_cross_reference: Wikipedia:Bixin
has_exact_synonym: (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
has_exact_synonym: Bixin
has_obo_namespace: chebi_ontology
has_related_synonym: 6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate
has_related_synonym: 6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate
has_related_synonym: Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate
id: CHEBI:3136
in_subset: 3 STAR

cefepime hydrochloride
type: Class
subclass of: cephalosporin
subclass of: CHEBI_35505
subclass of: CHEBI_36807
subclass of: Restriction
  on property: has_part
  some values from: CHEBI_59349
definition: A hydrochloride that is the monohydrate of the dihydrochloride salt of cefepime.
imported from: chebi.owl
formula: C19H28Cl2N6O6S2
inchi: InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1
inchikey: LRAJHPGSGBRUJN-OMIVUECESA-N
mass: 571.49800
monoisotopicmass: 570.089
smiles: O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O
database_cross_reference: CAS:123171-59-5
database_cross_reference: KEGG:C12557
database_cross_reference: KEGG:D01157
has_exact_synonym: 1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)
has_exact_synonym: 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)
has_exact_synonym: Cefepime hydrochloride
has_obo_namespace: chebi_ontology
has_related_synonym: 1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate
has_related_synonym: Cefepime dihydrochloride
has_related_synonym: cefepime HCl
has_related_synonym: cefepime dihydrochloride monohydrate
has_related_synonym: cefepime hydrochloride hydrate
id: CHEBI:31368
in_subset: 3 STAR

Cefminox sodium
type: Class
subclass of: CHEBI_55429
imported from: chebi.owl
formula: C16H20N7O7S3.Na
formula: C16H34N7NaO14S3
inchi: InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/q;+1;;;;;;;/p-1/t8?,14-,16+;;;;;;;;/m1......../s1
inchikey: QCIJKKRQPRMHOX-IJARWDBPSA-M
mass: 667.668
monoisotopicmass: 667.122
smiles: [C@]12(N(C(=C(CS1)CSC3=NN=NN3C)C(=O)[O-])C([C@]2(NC(=O)CSCC(C(O)=O)N)OC)=O)[H].[Na+].O.O.O.O.O.O.O
database_cross_reference: CAS:75498-96-3
database_cross_reference: KEGG:D01909
has_exact_synonym: Cefminox sodium
has_obo_namespace: chebi_ontology
id: CHEBI:31371
in_subset: 2 STAR

Cefodizime sodium
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C20H18N6Na2O7S4
formula: C20H18N6O7S4.2Na
inchi: InChI=1S/C20H20N6O7S4.2Na/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9;;/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32);;/q;2*+1/p-2/b25-12-;;/t13-,17-;;/m1../s1
inchikey: WBOBLQIRACJNPA-AEKYOGSZSA-L
mass: 628.638
monoisotopicmass: 627.992
smiles: [C@]12(N(C(=C(CS1)CSC3=NC(=C(S3)CC([O-])=O)C)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+]
database_cross_reference: CAS:86329-79-5
database_cross_reference: KEGG:D01863
has_exact_synonym: Cefodizime sodium
has_obo_namespace: chebi_ontology
id: CHEBI:31372
in_subset: 2 STAR

Cefroxadine
type: Class
subclass of: cephalosporin
imported from: chebi.owl
formula: C16H19N3O5S
inchi: InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
inchikey: RDMOROXKXONCAL-UEKVPHQBSA-N
mass: 365.406
monoisotopicmass: 365.105
database_cross_reference: CAS:51762-05-1
database_cross_reference: Drug_Central:557
database_cross_reference: KEGG:C12979
database_cross_reference: KEGG:D01528
has_exact_synonym: Cefroxadine
has_obo_namespace: chebi_ontology
has_related_synonym: CGP 9000
has_related_synonym: CGP-9000
has_related_synonym: cefroxadin
id: CHEBI:31379
in_subset: 2 STAR

Cefteram pivoxil
type: Class
subclass of: pivaloyloxymethyl ester
subclass of: CHEBI_35689
subclass of: CHEBI_35995
subclass of: CHEBI_36816
subclass of: CHEBI_38418
imported from: chebi.owl
formula: C22H27N9O7S2
inchi: InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18-/m1/s1
inchikey: UIYAXIPXULMHAI-JLGRZTKVSA-N
mass: 593.639
monoisotopicmass: 593.147
database_cross_reference: CAS:82547-81-7
database_cross_reference: Drug_Central:560
database_cross_reference: KEGG:D01686
has_exact_synonym: Cefteram pivoxil
has_obo_namespace: chebi_ontology
has_related_synonym: T 2588
has_related_synonym: Tomiron (TN)
has_related_synonym: tomiron
id: CHEBI:31381
in_subset: 2 STAR

bleomycin A2
type: Class
subclass of: bleomycin
subclass of: Restriction
  on property: has role
  some values from: metabolite
imported from: chebi.owl
formula: C55H84N17O21S3
inchikey: OYVAGSVQBOHSSS-UAPAGMARSA-O
mass: 1415.55544
monoisotopicmass: 1414.519
has_alternative_id: CHEBI:165316
has_alternative_id: CHEBI:357107
has_alternative_id: CHEBI:41102
has_alternative_id: CHEBI:653800
database_cross_reference: Beilstein:4379083
database_cross_reference: CAS:11056-06-7
database_cross_reference: CAS:11116-31-7
database_cross_reference: Gmelin:1667354
database_cross_reference: KEGG:C06854
database_cross_reference: KEGG:C15773
database_cross_reference: KEGG:D07535
database_cross_reference: KNApSAcK:C00018738
database_cross_reference: PDBeChem:BLM
database_cross_reference: PMID:12477361
database_cross_reference: Wikipedia:Bleomycin
has_exact_synonym: BLEOMYCIN A2
has_exact_synonym: Bleomycin A2
has_exact_synonym: bleomycin A2
has_obo_namespace: chebi_ontology
has_related_synonym: Bleomycin
has_related_synonym: N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide
id: CHEBI:3139
in_subset: 3 STAR