CHEBI:73961 - 1-salicylate glucuronide

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 0
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.
View more via ChEBI Ontology
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)
IUPAC Name
2-carboxyphenyl β-D-glucopyranosiduronic acid
Manual Xref Database
HMDB0010313 HMDB
View more database links
Registry Numbers Types Sources
42422 Reaxys Registry Number Reaxys
7695-70-7 CAS Registry Number ChemIDplus
Last Modified
25 September 2013