Class: ChemicalEntity

Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.

URI: CHEBI:23367

classDiagram class ChemicalEntity click ChemicalEntity href "../ChemicalEntity" ChemicalEntity : inchi ChemicalEntity --> "0..1" InChi : inchi click InChi href "../InChi" ChemicalEntity : inchikey ChemicalEntity --> "0..1" InChIKey : inchikey click InChIKey href "../InChIKey" ChemicalEntity : iupac_formula ChemicalEntity --> "0..1" IUPACChemicalFormula : iupac_formula click IUPACChemicalFormula href "../IUPACChemicalFormula" ChemicalEntity : smiles ChemicalEntity --> "0..1" SMILES : smiles click SMILES href "../SMILES"

Slots

Name	Cardinality and Range	Description	Inheritance
inchi	0..1 InChi	The slot to provide the InChi descriptor of a chemical substance	direct
inchikey	0..1 InChIKey	The slot to provide the InChiKey of a chemical substance	direct
smiles	0..1 SMILES	The slot to provide the canonical SMILES descriptor of a chemical substance	direct
iupac_formula	0..1 IUPACChemicalFormula	The slot to provide the IUPAC name of a chemical substance	direct

Usages

used by	used in	type	used
ChemicalSubstance	composed_of	range	ChemicalEntity
ChemicalSample	composed_of	range	ChemicalEntity

Identifier and Mapping Information

Schema Source

from schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap

Mappings

Mapping Type	Mapped Value
self	CHEBI:23367
native	nfdi4c:ChemicalEntity

LinkML Source

Direct

name: ChemicalEntity
description: Any constitutionally or isotopically distinct atom, molecule, ion, ion
  pair, radical, radical ion, complex, conformer etc., identifiable as a separately
  distinguishable entity.
from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
attributes:
  inchi:
    name: inchi
    description: The slot to provide the InChi descriptor of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    domain_of:
    - ChemicalEntity
    range: InChi
    inlined: true
  inchikey:
    name: inchikey
    description: The slot to provide the InChiKey of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    domain_of:
    - ChemicalEntity
    range: InChIKey
    inlined: true
  smiles:
    name: smiles
    description: The slot to provide the canonical SMILES descriptor of a chemical
      substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    domain_of:
    - ChemicalEntity
    range: SMILES
    inlined: true
  iupac_formula:
    name: iupac_formula
    description: The slot to provide the IUPAC name of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    domain_of:
    - ChemicalEntity
    range: IUPACChemicalFormula
    inlined: true
class_uri: CHEBI:23367

Induced

name: ChemicalEntity
description: Any constitutionally or isotopically distinct atom, molecule, ion, ion
  pair, radical, radical ion, complex, conformer etc., identifiable as a separately
  distinguishable entity.
from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
attributes:
  inchi:
    name: inchi
    description: The slot to provide the InChi descriptor of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    alias: inchi
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: InChi
    inlined: true
  inchikey:
    name: inchikey
    description: The slot to provide the InChiKey of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    alias: inchikey
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: InChIKey
    inlined: true
  smiles:
    name: smiles
    description: The slot to provide the canonical SMILES descriptor of a chemical
      substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    alias: smiles
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: SMILES
    inlined: true
  iupac_formula:
    name: iupac_formula
    description: The slot to provide the IUPAC name of a chemical substance.
    from_schema: https://stroemphi.github.io/dcat-4C-ap/dcat_4c_ap
    rank: 1000
    alias: iupac_formula
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: IUPACChemicalFormula
    inlined: true
class_uri: CHEBI:23367