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 "../../classes/ChemicalEntity/"
      Entity <|-- ChemicalEntity
        click Entity href "../../classes/Entity/"

      ChemicalEntity : description

      ChemicalEntity : has_molar_mass





        ChemicalEntity --> "* _recommended_" MolarMass : has_molar_mass
        click MolarMass href "../../classes/MolarMass/"



      ChemicalEntity : has_part





        ChemicalEntity --> "*" ChemicalEntity : has_part
        click ChemicalEntity href "../../classes/ChemicalEntity/"



      ChemicalEntity : has_qualitative_attribute





        ChemicalEntity --> "* _recommended_" QualitativeAttribute : has_qualitative_attribute
        click QualitativeAttribute href "../../classes/QualitativeAttribute/"



      ChemicalEntity : has_quantitative_attribute





        ChemicalEntity --> "* _recommended_" QuantitativeAttribute : has_quantitative_attribute
        click QuantitativeAttribute href "../../classes/QuantitativeAttribute/"



      ChemicalEntity : id

      ChemicalEntity : inchi





        ChemicalEntity --> "* _recommended_" InChi : inchi
        click InChi href "../../classes/InChi/"



      ChemicalEntity : inchikey





        ChemicalEntity --> "* _recommended_" InChIKey : inchikey
        click InChIKey href "../../classes/InChIKey/"



      ChemicalEntity : iupac_name





        ChemicalEntity --> "* _recommended_" IUPACName : iupac_name
        click IUPACName href "../../classes/IUPACName/"



      ChemicalEntity : molecular_formula





        ChemicalEntity --> "* _recommended_" MolecularFormula : molecular_formula
        click MolecularFormula href "../../classes/MolecularFormula/"



      ChemicalEntity : other_identifier





        ChemicalEntity --> "*" Identifier : other_identifier
        click Identifier href "../../classes/Identifier/"



      ChemicalEntity : part_of





        ChemicalEntity --> "*" Entity : part_of
        click Entity href "../../classes/Entity/"



      ChemicalEntity : rdf_type





        ChemicalEntity --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      ChemicalEntity : smiles





        ChemicalEntity --> "* _recommended_" SMILES : smiles
        click SMILES href "../../classes/SMILES/"



      ChemicalEntity : title

      ChemicalEntity : type





        ChemicalEntity --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"

Inheritance

Entity [ ClassifierMixin]
- ChemicalEntity

Slots

Name	Cardinality and Range	Description	Inheritance
inchi	* recommended InChi	The slot to provide the InChi descriptor of a ChemicalEntity.	direct
inchikey	* recommended InChIKey	The slot to provide the InChiKey of a ChemicalEntity.	direct
smiles	* recommended SMILES	The slot to provide the canonical SMILES descriptor of a ChemicalEntity.	direct
molecular_formula	* recommended MolecularFormula	The slot to provide the IUPAC formula of a ChemicalEntity.	direct
iupac_name	* recommended IUPACName	The slot to provide the IUPAC name of a ChemicalEntity.	direct
has_molar_mass	* recommended MolarMass	The slot to provide the MolarMass of a ChemicalEntity.	direct
title	0..1 String	The slot to provide a title for the Entity.	Entity
description	0..1 String	The slot to provide a description for the Entity.	Entity
id	1 Uriorcurie	A slot to provide an URI for an entity within this schema.	Entity
other_identifier	* Identifier	A slot to provide a secondary identifier of the Entity.	Entity
has_qualitative_attribute	* recommended QualitativeAttribute	The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity	Entity
has_quantitative_attribute	* recommended QuantitativeAttribute	The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity	Entity
has_part	* ChemicalEntity	The slot to provide the parts of a ChemicalEntity that are themself chemical entities.	Entity
part_of	* Entity	The slot to specify an Entity of which the Entity is a part.	Entity
type	0..1 DefinedTerm	This slot is described in more detail within the class in which it is used.	ClassifierMixin
rdf_type	0..1 recommended DefinedTerm	The slot to specify the ontology class that is instantiated by an entity.	ClassifierMixin

Usages

used by	used in	type	used
SubstanceSample	composed_of	range	ChemicalEntity
PolymerSample	composed_of	range	ChemicalEntity
ChemicalEntity	has_part	range	ChemicalEntity
ChemicalSubstanceMixin	composed_of	range	ChemicalEntity
PolymerMixin	composed_of	range	ChemicalEntity
StartingMaterial	composed_of	range	ChemicalEntity
DissolvingSubstance	composed_of	range	ChemicalEntity
Reagent	composed_of	range	ChemicalEntity
ChemicalProduct	composed_of	range	ChemicalEntity
Catalyst	composed_of	range	ChemicalEntity

Aliases

molecular entity

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	CHEBI:23367
native	coremeta4cat: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://w3id.org/nfdi4cat/coremeta4cat
aliases:
- molecular entity
is_a: Entity
slots:
- inchi
- inchikey
- smiles
- molecular_formula
- iupac_name
- has_molar_mass
slot_usage:
  has_part:
    name: has_part
    description: The slot to provide the parts of a ChemicalEntity that are themself
      chemical entities.
    slot_uri: BFO:0000051
    range: ChemicalEntity
    multivalued: true
    inlined_as_list: 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://w3id.org/nfdi4cat/coremeta4cat
aliases:
- molecular entity
is_a: Entity
slot_usage:
  has_part:
    name: has_part
    description: The slot to provide the parts of a ChemicalEntity that are themself
      chemical entities.
    slot_uri: BFO:0000051
    range: ChemicalEntity
    multivalued: true
    inlined_as_list: true
attributes:
  inchi:
    name: inchi
    description: The slot to provide the InChi descriptor of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: inchi
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: InChi
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  inchikey:
    name: inchikey
    description: The slot to provide the InChiKey of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: inchikey
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: InChIKey
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  smiles:
    name: smiles
    description: The slot to provide the canonical SMILES descriptor of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: smiles
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: SMILES
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  molecular_formula:
    name: molecular_formula
    description: The slot to provide the IUPAC formula of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: molecular_formula
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: MolecularFormula
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  iupac_name:
    name: iupac_name
    description: The slot to provide the IUPAC name of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: iupac_name
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: IUPACName
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_molar_mass:
    name: has_molar_mass
    description: The slot to provide the MolarMass of a ChemicalEntity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_mass
    slot_uri: SIO:000008
    alias: has_molar_mass
    owner: ChemicalEntity
    domain_of:
    - ChemicalEntity
    range: MolarMass
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  title:
    name: title
    description: The slot to provide a title for the Entity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: The slot to provide a description for the Entity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  id:
    name: id
    description: A slot to provide an URI for an entity within this schema.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    identifier: true
    alias: id
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - DefinedTerm
    - Document
    - Entity
    - LegalResource
    - LicenseDocument
    - Resource
    range: uriorcurie
    required: true
  other_identifier:
    name: other_identifier
    description: A slot to provide a secondary identifier of the Entity.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: adms:identifier
    alias: other_identifier
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - Entity
    range: Identifier
    required: false
    multivalued: true
    inlined_as_list: true
  has_qualitative_attribute:
    name: has_qualitative_attribute
    description: The slot to relate a qualitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_qualitative_attribute
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QualitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_quantitative_attribute:
    name: has_quantitative_attribute
    description: The slot to relate a quantitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_quantitative_attribute
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QuantitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_part:
    name: has_part
    description: The slot to provide the parts of a ChemicalEntity that are themself
      chemical entities.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: BFO:0000051
    alias: has_part
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Catalogue
    - Entity
    range: ChemicalEntity
    multivalued: true
    inlined_as_list: true
  part_of:
    name: part_of
    description: The slot to specify an Entity of which the Entity is a part.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:isPartOf
    alias: part_of
    owner: ChemicalEntity
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    inverse: has_part
    range: Entity
    multivalued: true
    inlined_as_list: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: ChemicalEntity
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: ChemicalEntity
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: CHEBI:23367