octanoyl-beta-D-glucuronide (CHEBI:71003)

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ChEBI Name	octanoyl-β-D-glucuronide

ChEBI ID	CHEBI:71003

ChEBI ASCII Name	octanoyl-beta-D-glucuronide

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C14H24O8

Net Charge

Average Mass

320.33560

Monoisotopic Mass

320.14712

InChI

InChI=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

InChIKey

ASFORWUCPCKFPY-BYNIDDHOSA-N

SMILES

CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Roles Classification
Biological Role(s):	metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology
Outgoing	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 β-D-glucosiduronic acid (CHEBI:15341) 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)

IUPAC Name

1-O-octanoyl-β-D-glucopyranuronic acid

Synonyms	Sources
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid	IUPAC
Octanoylglucuronide	HMDB
Octanoylglucuronoside	HMDB

Registry Number	Type	Source
99910-55-1	CAS Registry Number	ChemIDplus

Last Modified

16 August 2016