CHEBI:4853 - esculin

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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 0
Average Mass 340.28210
Monoisotopic Mass 340.079
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.
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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
Manual Xrefs Databases
14461 MetaCyc
Aesculin Wikipedia
C00002472 KNApSAcK
C09264 KEGG COMPOUND
HMDB0030820 HMDB
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Registry Numbers Types Sources
531-75-9 CAS Registry Number KEGG COMPOUND
531-75-9 CAS Registry Number ChemIDplus
95387 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
22564167 PubMed citation Europe PMC
23497098 PubMed citation Europe PMC
23499166 PubMed citation Europe PMC
Last Modified
28 July 2014