Molecular EntityClass

Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
Equivalent Classes
schema:MolecularEntity
Mappings
Additional Types
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Industries Associated With Molecular Entity
Directly associated by an Industry
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Inherited
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Brands Associated With Molecular Entity
Inherited through an Industry
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Directly associated by a brand
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Inherited through a parent brand
Properties from MolecularEntity
PropertyExpected TypeTMPC Mappingdescription
chemicalRole
A role played by the BioChemEntity within a chemical context.
inChI
Text
Non-proprietary identifier for molecular entity that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations.
inChIKey
Text
InChIKey is a hashed version of the full InChI (using the SHA-256 algorithm).
iupacName
Text
Systematic method of naming chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC).
molecularFormula
Text
The empirical formula is the simplest whole number ratio of all the atoms in a molecule.
molecularWeight
This is the molecular weight of the entity being described, not of the parent. Units should be included in the form '<Number> <unit>', for example '12 amu' or as '<QuantitativeValue>.
monoisotopicMolecularWeight
The monoisotopic mass is the sum of the masses of the atoms in a molecule using the unbound, ground-state, rest mass of the principal (most abundant) isotope for each element instead of the isotopic average mass. Please include the units in the form '<Number> <unit>', for example '770.230488 g/mol' or as '<QuantitativeValue>.
potentialUse
Intended use of the BioChemEntity by humans.
smiles
Text
A specification in form of a line notation for describing the structure of chemical species using short ASCII strings. Double bond stereochemistry \ indicators may need to be escaped in the string in formats where the backslash is an escape character.
Properties from BioChemEntity
PropertyExpected TypeTMPC Mappingdescription
associatedDisease
Disease associated to this BioChemEntity. Such disease can be a MedicalCondition or a URL. If you want to add an evidence supporting the association, please use PropertyValue.
bioChemInteraction
A BioChemEntity that is known to interact with this item.
bioChemSimilarity
A similar BioChemEntity, e.g., obtained by fingerprint similarity algorithms.
biologicalRole
A role played by the BioChemEntity within a biological context.
funding
A Grant that directly or indirectly provide funding or sponsorship for this item. See also ownershipFundingInfo.
hasBioChemEntityPart
Indicates a BioChemEntity that (in some sense) has this BioChemEntity as a part.
hasMolecularFunction
Molecular function performed by this BioChemEntity; please use PropertyValue if you want to include any evidence.
hasRepresentation
A common representation such as a protein sequence or chemical structure for this entity. For images use schema.org/image.
isEncodedByBioChemEntity
Another BioChemEntity encoding by this one.
isInvolvedInBiologicalProcess
Biological process this BioChemEntity is involved in; please use PropertyValue if you want to include any evidence.
isLocatedInSubcellularLocation
Subcellular location where this BioChemEntity is located; please use PropertyValue if you want to include any evidence.
isPartOfBioChemEntity
Indicates a BioChemEntity that is (in some sense) a part of this BioChemEntity.
taxonomicRange
The taxonomic grouping of the organism that expresses, encodes, or in some way related to the BioChemEntity.
Properties from Thing
PropertyExpected TypeTMPC Mappingdescription
additionalType
URL
An additional type for the item, typically used for adding more specific types from external vocabularies in microdata syntax. This is a relationship between something and a class that the thing is in. In RDFa syntax, it is better to use the native RDFa syntax - the 'typeof' attribute - for multiple types. Schema.org tools may have only weaker understanding of extra types, in particular those defined externally.
alternateName
Text
An alias for the item.
description
Text
A description of the item.
disambiguatingDescription
Text
A sub property of description. A short description of the item used to disambiguate from other, similar items. Information from other properties (in particular, name) may be necessary for the description to be useful for disambiguation.
identifier
The identifier property represents any kind of identifier for any kind of Thing, such as ISBNs, GTIN codes, UUIDs etc. Schema.org provides dedicated properties for representing many of these, either as textual strings or as URL (URI) links. See background notes for more details.
image
An image of the item. This can be a URL or a fully described ImageObject.
mainEntityOfPage
Indicates a page (or other CreativeWork) for which this thing is the main entity being described. See background notes for details.
name
Text
The name of the item.
potentialAction
Indicates a potential Action, which describes an idealized action in which this thing would play an 'object' role.
sameAs
URL
URL of a reference Web page that unambiguously indicates the item's identity. E.g. the URL of the item's Wikipedia page, Wikidata entry, or official website.
subjectOf
A CreativeWork or Event about this Thing.
url
URL
URL of the item.
Superseded by
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Sources
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Alternate Name
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