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CHEBI:136608 - Theaflavin 3,3'-digallate

ChEBI IDCHEBI:136608
ChEBI NameTheaflavin 3,3'-digallate
Stars
Last Modified22 March 2017
SubmitterKeeva
DownloadsMolfile
FormulaC43H32O20
Net Charge0
Average Mass868.709
Monoisotopic Mass868.14869
SMILESO=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1
InChIKeyZEASWHWETFMWCV-ISBUVJFSSA-N
ChEBI Ontology
Outgoing Relation(s)
Theaflavin 3,3'-digallate (CHEBI:136608) is a catechin (CHEBI:23053)
IUPAC Name 
(3,4,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-1,8-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
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