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CHEBI:169229 - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate

ChEBI IDCHEBI:169229
ChEBI NameEpicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H34O21
Net Charge0
Average Mass898.735
Monoisotopic Mass898.15926
SMILES[H][C@]1(c2c(O)cc3c(c2O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(14-1-2-20(46)21(47)3-14)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)15-4-24(50)37(57)25(51)5-15)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/m1/s1
InChIKeyMCKUYLHAXMDCFO-XREIVNNOSA-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)
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate (CHEBI:169229) is a flavonoid oligomer (CHEBI:72720)
IUPAC Name 
[(2R,3R)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
30777343ChemSpider
HMDB0039302HMDB