EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:73111 - esculin hydrate

ChEBI IDCHEBI:73111
ChEBI Nameesculin hydrate
Stars
DefinitionA hydrate that is the monohydrate form of anhydrous esculin.
Last Modified8 April 2013
SubmitterSBeisken
DownloadsMolfile
FormulaC15H16O9.H2O
Net Charge0
Average Mass358.299
Monoisotopic Mass358.09000
SMILESO.O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
InChIInChI=1S/C15H16O9.H2O/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;1H2/t10-,12-,13+,14-,15-;/m1./s1
InChIKeyCQYPGSKIFJFVDQ-QWFKVUSTSA-N
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
ChEBI Ontology
Outgoing Relation(s)
esculin hydrate (CHEBI:73111) has part esculin (CHEBI:4853)
esculin hydrate (CHEBI:73111) has role antioxidant (CHEBI:22586)
esculin hydrate (CHEBI:73111) is a hydrate (CHEBI:35505)
IUPAC Name 
7-hydroxy-2-oxo-2H-chromen-6-yl β-D-glucopyranoside—water (1/1)