Class: chemical entity

An atom or molecule that can be represented with a chemical formula. Include lipids, glycans, natural products, drugs. There may be different terms for distinct acid-base forms, protonation states

URI: nmdc:ChemicalEntity

Identifier prefixes

• KEGG.COMPOUND

• CHEBI

• CHEMBL.COMPOUND

• DRUGBANK

• PUBCHEM.COMPOUND

• CAS

• HMDB

• MESH

Parents

• is_a: OntologyClass

Referenced by Class

• None chemical _0..1 ChemicalEntity

• MetaboliteQuantification metabolite quantification➞metabolite quantified _0..1 ChemicalEntity

• None metabolite quantified _0..1 ChemicalEntity

• ReactionParticipant reaction participant➞chemical _0..1 ChemicalEntity

Attributes

Own

• chemical entity➞inchi _0..1

  • Range: String

• chemical entity➞inchi key _0..1

  • Range: String

• chemical entity➞smiles _0..*

  • Description: A string encoding of a molecular graph, no chiral or isotopic information. There are usually a large number of valid SMILES which represent a given structure. For example, CCO, OCC and C(O)C all specify the structure of ethanol.

  • Range: String

• chemical entity➞chemical formula _0..1

  • Description: A generic grouping for miolecular formulae and empirican formulae

  • Range: String

Inherited from ontology class:

• id _1..1

  • Description: A unique identifier for a thing. Must be either a CURIE shorthand for a URI or a complete URI

  • Range: String

• name _0..1

  • Description: A human readable label for an entity

  • Range: String

• description _0..1

  • Description: a human-readable description of a thing

  • Range: String

• alternative identifiers _0..*

  • Description: A list of alternative identifiers for the entity.

  • Range: String

Other properties

Aliases:		metabolite
		chemical substance
		chemical compound
		chemical
See also:		https://bioconductor.org/packages/devel/data/annotation/vignettes/metaboliteIDmapping/inst/doc/metaboliteIDmapping.html
Exact Mappings:		biolink:ChemicalSubstance