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CHEBI:156284 - (+)-gallocatechin gallate

ChEBI IDCHEBI:156284
ChEBI Name(+)-gallocatechin gallate
Stars
DefinitionA gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-gallocatechin.
Last Modified7 August 2020
SubmitterAdnan
DownloadsMolfile
FormulaC22H18O11
Net Charge0
Average Mass458.375
Monoisotopic Mass458.08491
SMILESO=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
InChIKeyWMBWREPUVVBILR-GHTZIAJQSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(+)-gallocatechin gallate (CHEBI:156284) has functional parent (+)-gallocatechin (CHEBI:31018)
(+)-gallocatechin gallate (CHEBI:156284) has functional parent gallic acid (CHEBI:30778)
(+)-gallocatechin gallate (CHEBI:156284) has role plant metabolite (CHEBI:76924)
(+)-gallocatechin gallate (CHEBI:156284) is a catechin (CHEBI:23053)
(+)-gallocatechin gallate (CHEBI:156284) is a gallate ester (CHEBI:37576)
(+)-gallocatechin gallate (CHEBI:156284) is a polyphenol (CHEBI:26195)
(+)-gallocatechin gallate (CHEBI:156284) is enantiomer of (−)-gallocatechin gallate (CHEBI:156271)
Incoming Relation(s)
(−)-gallocatechin gallate (CHEBI:156271) is enantiomer of (+)-gallocatechin gallate (CHEBI:156284)
IUPAC Name 
(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Synonyms  Source
(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoateIUPAC
(+)-gallocatechin-3-O-gallateChemIDplus
(+)-gallocatechol gallateChemIDplus
Manual XrefsDatabases
FDB021740FooDB
HMDB0041598HMDB
C00008882KNApSAcK
Registry NumbersSources
CAS:5127-64-0ChemIDplus
Citations