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CHEBI:136607 - Theaflavin-3-gallate

ChEBI IDCHEBI:136607
ChEBI NameTheaflavin-3-gallate
Stars
Last Modified22 March 2017
SubmitterKeeva
DownloadsMolfile
FormulaC36H28O16
Net Charge0
Average Mass716.604
Monoisotopic Mass716.13773
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]3O)cc12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
InChIKeyGPLOTACQBREROW-WQLSNUALSA-N
ChEBI Ontology
Outgoing Relation(s)
Theaflavin-3-gallate (CHEBI:136607) is a catechin (CHEBI:23053)
IUPAC Name 
(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
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