esculin (CHEBI:4853)

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ChEBI Name	esculin

ChEBI ID	CHEBI:4853

Definition	A hydroxycoumarin that is the 6-O-β-D-glucoside of esculetin.

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

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Formula

C15H16O9

Net Charge

Average Mass

340.28210

Monoisotopic Mass

340.07943

InChI

InChI=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

InChIKey

XHCADAYNFIFUHF-TVKJYDDYSA-N

SMILES

OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O

Roles Classification
Chemical Role(s):	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.

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	esculin (CHEBI:4853) has functional parent esculetin (CHEBI:490095) esculin (CHEBI:4853) has role antioxidant (CHEBI:22586) esculin (CHEBI:4853) has role metabolite (CHEBI:25212) esculin (CHEBI:4853) is a β-D-glucoside (CHEBI:22798) esculin (CHEBI:4853) is a hydroxycoumarin (CHEBI:37912)

Incoming	esculin hydrate (CHEBI:73111) has part esculin (CHEBI:4853)

IUPAC Name

7-hydroxy-2-oxo-2H-chromen-6-yl β-D-glucopyranoside

Synonyms	Sources
6,7-Dihydroxycoumarin 6-glucoside	HMDB
6,7-Dihydroxycoumarin-6-O-glucoside	ChemIDplus
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one	ChemIDplus
6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin	ChemIDplus
7-Hydroxy-6-glucosyloxy-2H-chromene	ChemIDplus
Aesculin	ChemIDplus
esculetin 6-β-D-glucoside	ChEBI
Esculetin 6-O-glucoside	HMDB
Esculin	KEGG COMPOUND
Esculoside	KEGG COMPOUND

Last Modified

28 July 2014