Class: chemicalStructure

Definition: Describes a small molecule structure. Structure information is stored in the property STRUCTURE-DATA, in one of three formats: the CML format (see URL www.xml-cml.org), the SMILES format (see URL www.daylight.com/dayhtml/smiles/) or the InChI format (http://www.iupac.org/inchi/). The STRUCTURE-FORMAT property specifies which format is used. Comment: By virtue of the expressivity of CML, an instance of this class can also provide additional information about a small molecule, such as its chemical formula, names, and synonyms, if CML is used as the structure format. Examples: The following SMILES string, which describes the structure of glucose-6-phosphate: ‘C(OP(=O)(O)O)[CH]1([CH](O)[CH](O)[CH](O)[CH](O)O1)’.

•owl:Thing

•utilityClass

•chemicalStructure

Super Classes

utilityClass

STRUCTURE-DATA EQ 1

STRUCTURE-FORMAT EQ 1

Disjoint Classes

pathwayStep, confidence, evidence, sequenceLocation, externalReferenceUtilityClass, physicalEntityParticipant

Abstract Syntax

Class(chemicalStructure partial utilityClass
                               restriction(STRUCTURE-DATA cardinality(1))
                               restriction(STRUCTURE-FORMAT cardinality(1)))

DisjointClasses(chemicalStructure pathwayStep
                                  confidence
                                  evidence
                                  sequenceLocation
                                  externalReferenceUtilityClass
                                  physicalEntityParticipant)

Usage

Domain of

STRUCTURE-DATA, STRUCTURE-FORMAT

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