MolecularEntity

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

Subclass of: BioChemEntity

Properties from MolecularEntity

Property Expected Type Description
chemicalRole DefinedTerm 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 Text, QuantitativeValue 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 QuantitativeValue, Text 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 DefinedTerm 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

Property Expected Type Description
associatedDisease URL, PropertyValue, MedicalCondition 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 BioChemEntity A BioChemEntity that is known to interact with this item.
bioChemSimilarity BioChemEntity A similar BioChemEntity, e.g., obtained by fingerprint similarity algorithms.
biologicalRole DefinedTerm A role played by the BioChemEntity within a biological context.
funding Grant A Grant that directly or indirectly provide funding or sponsorship for this item. See also ownershipFundingInfo.
hasBioChemEntityPart BioChemEntity Indicates a BioChemEntity that (in some sense) has this BioChemEntity as a part.
hasMolecularFunction DefinedTerm, URL, PropertyValue Molecular function performed by this BioChemEntity; please use PropertyValue if you want to include any evidence.
hasRepresentation PropertyValue, Text, URL A common representation such as a protein sequence or chemical structure for this entity. For images use schema.org/image.
isEncodedByBioChemEntity Gene Another BioChemEntity encoding by this one.
isInvolvedInBiologicalProcess PropertyValue, DefinedTerm, URL Biological process this BioChemEntity is involved in; please use PropertyValue if you want to include any evidence.
isLocatedInSubcellularLocation PropertyValue, URL, DefinedTerm Subcellular location where this BioChemEntity is located; please use PropertyValue if you want to include any evidence.
isPartOfBioChemEntity BioChemEntity Indicates a BioChemEntity that is (in some sense) a part of this BioChemEntity.
taxonomicRange Taxon, Text, URL, DefinedTerm The taxonomic grouping of the organism that expresses, encodes, or in some way related to the BioChemEntity.

Properties from Thing

Property Expected Type Description
additionalType Text, 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. Typically the value is a URI-identified RDF class, and in this case corresponds to the use of rdf:type in RDF. Text values can be used sparingly, for cases where useful information can be added without their being an appropriate schema to reference. In the case of text values, the class label should follow the schema.org style guide.
alternateName Text An alias for the item.
description TextObject, 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 PropertyValue, URL, Text 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 ImageObject, URL An image of the item. This can be a URL or a fully described ImageObject.
mainEntityOfPage URL, CreativeWork 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 Action 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 CreativeWork, Event A CreativeWork or Event about this Thing.
url URL URL of the item.