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CHEBI:71003 - octanoyl-β-D-glucuronide

ChEBI IDCHEBI:71003
ChEBI Nameoctanoyl-β-D-glucuronide
Stars
ASCII Nameoctanoyl-beta-D-glucuronide
DefinitionA carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of β-D-glucuronic acid.
Last Modified16 August 2016
Submittermwilliams
DownloadsMolfile
FormulaC14H24O8
Net Charge0
Average Mass320.338
Monoisotopic Mass320.14712
SMILESCCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyASFORWUCPCKFPY-BYNIDDHOSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
octanoyl-β-D-glucuronide (CHEBI:71003) has functional parent β-D-glucuronic acid (CHEBI:28860)
octanoyl-β-D-glucuronide (CHEBI:71003) has role metabolite (CHEBI:25212)
octanoyl-β-D-glucuronide (CHEBI:71003) is a O-acyl carbohydrate (CHEBI:52782)
octanoyl-β-D-glucuronide (CHEBI:71003) is a octanoate ester (CHEBI:87657)
octanoyl-β-D-glucuronide (CHEBI:71003) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
1-O-octanoyl-β-D-glucopyranuronic acid
Synonyms  Source
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acidIUPAC
OctanoylglucuronideHMDB
OctanoylglucuronosideHMDB
Manual XrefsDatabases
HMDB0010347HMDB
Registry NumbersSources
CAS:99910-55-1ChemIDplus
Citations