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CHEBI:169839 - (-)-Epigallocatechin 3-(3-methyl-gallate)

ChEBI IDCHEBI:169839
ChEBI Name(-)-Epigallocatechin 3-(3-methyl-gallate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H20O11
Net Charge0
Average Mass472.402
Monoisotopic Mass472.10056
SMILESCOc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
InChIKeyWVRDOLPMKOCJRJ-DENIHFKCSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(-)-Epigallocatechin 3-(3-methyl-gallate) (CHEBI:169839) is a catechin (CHEBI:23053)
IUPAC Name 
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
Manual XrefsDatabases
HMDB0038363HMDB
LMPK12020121LIPID MAPS
7980602ChemSpider
Registry NumbersSources
CAS:83104-87-4ChemIDplus