CHEBI:136607 - Theaflavin-3-gallate

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ChEBI Name Theaflavin-3-gallate
ChEBI ID CHEBI:136607
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C36H28O16
Net Charge 0
Average Mass 716.599
Monoisotopic Mass 716.13773
InChI InChI=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
InChIKey GPLOTACQBREROW-WQLSNUALSA-N
SMILES O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C=4C5=CC([C@H]6OC=7C(C[C@H]6O)=C(O)C=C(O)C7)=CC(=O)C(O)=C5C(O)=C(O)C4
ChEBI Ontology
Outgoing 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
Manual Xref Database
410682 ChemSpider
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Last Modified
22 March 2017