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
- KEGG.COMPOUND
- CHEBI
- CHEMBL.COMPOUND
- DRUGBANK
- PUBCHEM.COMPOUND
- CAS
- HMDB
- MESH
- is_a: OntologyClass
- 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
- 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
- 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
| 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 |