1-salicylate glucuronide (CHEBI:73961)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	1-salicylate glucuronide

ChEBI ID	CHEBI:73961

Definition	A β-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid.

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

Supplier Information

Download	Molfile XML SDF

Formula

C13H14O9

Net Charge

Average Mass

314.24490

Monoisotopic Mass

314.06378

InChI

InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1

InChIKey

JSCWDKKMLIQCMR-CDHFTJPESA-N

SMILES

O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

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	1-salicylate glucuronide (CHEBI:73961) has functional parent salicylic acid (CHEBI:16914) 1-salicylate glucuronide (CHEBI:73961) has role metabolite (CHEBI:25212) 1-salicylate glucuronide (CHEBI:73961) is a β-D-glucosiduronic acid (CHEBI:15341) 1-salicylate glucuronide (CHEBI:73961) is a benzoic acids (CHEBI:22723) 1-salicylate glucuronide (CHEBI:73961) is conjugate acid of 1-salicylate O-glucuronide(1-) (CHEBI:176976)

Incoming	1-salicylate O-glucuronide(1-) (CHEBI:176976) is conjugate base of 1-salicylate glucuronide (CHEBI:73961)

IUPAC Name

2-carboxyphenyl β-D-glucopyranosiduronic acid

Last Modified

03 August 2021