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CHEBI:4853 - esculin

ChEBI IDCHEBI:4853
ChEBI Nameesculin
Stars
DefinitionA hydroxycoumarin that is the 6-O-β-D-glucoside of esculetin.
Last Modified28 July 2014
DownloadsMolfile

FormulaC15H16O9
Net Charge0
Average Mass340.284
Monoisotopic Mass340.07943
SMILESO=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIInChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
InChIKeyXHCADAYNFIFUHF-TVKJYDDYSA-N

Wikipedia
Roles Classification

ChEBI Ontology
IUPAC Name 
7-hydroxy-2-oxo-2H-chromen-6-yl β-D-glucopyranoside
Synonyms  Source
EsculinKEGG COMPOUND
EsculosideKEGG COMPOUND
AesculinChemIDplus
6,7-Dihydroxycoumarin-6-O-glucosideChemIDplus
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-oneChemIDplus
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarinChemIDplus
Manual XrefsDatabases
C09264KEGG COMPOUND
HMDB0030820HMDB
14461MetaCyc
AesculinWikipedia
C00002472KNApSAcK
Registry NumbersSources
Reaxys:95387Reaxys
CAS:531-75-9KEGG COMPOUND
CAS:531-75-9ChemIDplus
Citations