Theaflavin-3-Gallate

Datasheet MSDS
Catalog Number
ANC00009
Product Name
Theaflavin-3-Gallate
Structure
Theaflavin-3-Gallate
CAS Number
30462-34-1
IUPAC Name
[(2S,3S)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Synonyms
THEAFLAVINE-3-GALLatE; THEAFLAVINMONOGALLatES; THEAFLAVINMONOGALLatEA; THEAFLAVIN3GALLatE(3-ISOMER); 3,4,6-Trihydroxy-1-[(2S,3S)-3,5,7-trihydroxychroman-2-yl]-8-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)chroman-2-yl]-5H-benzocyclohepten-5-one; Theaflavin2A;TheaflavingallateA
Molecular Formula
C36H28O16
Molecular Weight
716.6
Appearance
Yellow Powder
Purity
>98%
Density
1.93g/cm3
Boiling Point
1226.9±65.0°C (Predicted)
Storage
-20°C
Description
Theaflavin-3-gallate is a black tea theaflavin-3-gallate monomer, which is considered as an important biological active component of black tea and beneficial to health. Theaflavin-3-gallate acts as a pro-oxidant and induces oxidative stress in cancer cells. Theaflavin-3-gallate can react directly with reduced glutathione (GSH) in a time - and concentration-dependent manner.
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@H]5[C@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)O
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
InChI Key
GPLOTACQBREROW-JKOJIDNYSA-N
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