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CHEBI:76126 - (+)-epicatechin-3-O-gallate

ChEBI IDCHEBI:76126
ChEBI Name(+)-epicatechin-3-O-gallate
Stars
ASCII Name(+)-epicatechin-3-O-gallate
DefinitionA gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin.
Last Modified4 December 2013
Submittermwilliams
DownloadsMolfile
FormulaC22H18O10
Net Charge0
Average Mass442.376
Monoisotopic Mass442.09000
SMILESO=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1
InChIKeyLSHVYAFMTMFKBA-FPOVZHCZSA-N
Roles Classification
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)
(+)-epicatechin-3-O-gallate (CHEBI:76126) has functional parent (+)-epicatechin (CHEBI:76125)
(+)-epicatechin-3-O-gallate (CHEBI:76126) has functional parent gallic acid (CHEBI:30778)
(+)-epicatechin-3-O-gallate (CHEBI:76126) has role metabolite (CHEBI:25212)
(+)-epicatechin-3-O-gallate (CHEBI:76126) is a catechin (CHEBI:23053)
(+)-epicatechin-3-O-gallate (CHEBI:76126) is a gallate ester (CHEBI:37576)
(+)-epicatechin-3-O-gallate (CHEBI:76126) is a polyphenol (CHEBI:26195)
IUPAC Name 
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Registry NumbersSources
Reaxys:6773335Reaxys
CAS:863-03-6ChemIDplus