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CHEBI:73961 - 1-salicylate glucuronide

ChEBI IDCHEBI:73961
ChEBI Name1-salicylate glucuronide
Stars
DefinitionA β-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid.
Last Modified3 August 2021
Submittermwilliams
DownloadsMolfile
FormulaC13H14O9
Net Charge0
Average Mass314.246
Monoisotopic Mass314.06378
SMILESO=C(O)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=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
InChIKeyJSCWDKKMLIQCMR-CDHFTJPESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
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 benzoic acids (CHEBI:22723)
1-salicylate glucuronide (CHEBI:73961) is a β-D-glucosiduronic acid (CHEBI:15341)
1-salicylate glucuronide (CHEBI:73961) is conjugate acid of 1-salicylate O-glucuronide(1-) (CHEBI:176976)
Incoming Relation(s)
1-salicylate O-glucuronide(1-) (CHEBI:176976) is conjugate base of 1-salicylate glucuronide (CHEBI:73961)
IUPAC Name 
2-carboxyphenyl β-D-glucopyranosiduronic acid
Manual XrefsDatabases
2341148ChemSpider
FDB027465FooDB
HMDB0010313HMDB
Registry NumbersSources
Reaxys:42422Reaxys
CAS:7695-70-7ChemIDplus
Citations