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

      ChemicalEntity : description

      ChemicalEntity : has_molar_mass





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



      ChemicalEntity : has_part





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



      ChemicalEntity : has_qualitative_attribute





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



      ChemicalEntity : has_quantitative_attribute





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



      ChemicalEntity : id

      ChemicalEntity : inchi





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



      ChemicalEntity : inchikey





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



      ChemicalEntity : iupac_name





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



      ChemicalEntity : molecular_formula





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



      ChemicalEntity : other_identifier





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



      ChemicalEntity : part_of





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



      ChemicalEntity : rdf_type





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



      ChemicalEntity : smiles





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



      ChemicalEntity : title

      ChemicalEntity : type





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

Inheritance

Class Properties

Property Value
Class URI CHEBI:23367

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
MSSample solvent range ChemicalEntity
SubstanceMSSample solvent range ChemicalEntity
SubstanceMSSample composed_of range ChemicalEntity
MaterialMSSample solvent range ChemicalEntity
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/NFDI4Chem/ms-dcat-ap

Mappings

Mapping Type Mapped Value
self CHEBI:23367
native https://w3id.org/NFDI4Chem/ms-dcat-ap/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/NFDI4Chem/ms-dcat-ap
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/NFDI4Chem/ms-dcat-ap
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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    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/NFDI4Chem/ms-dcat-ap
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: ChemicalEntity
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: CHEBI:23367