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Theaflavin-3'-Gallate

CAT: 1410-M19352-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Theaflavin-3'-gallate, act as prooxidants and induce oxidative stress, with carcinoma cells more sensitive than normal fibroblasts.
CAS Number
28543-07-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
716.6
Molecular Formula
C36H28O16
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Theaflavin 3'-gallate

Theaflavin-3-gallate is a catechin.

CAS Number28543-07-9
PubChem CID135458102
IUPAC Name[(2R,3R)-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
Molecular FormulaC36H28O16
Molecular Weight716.6
XLogP3.5
Topological Polar Surface Area284
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Heavy Atom Count52
Formal Charge0
Complexity1390
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
InChIKey
GPLOTACQBREROW-WQLSNUALSA-N
Chemical Structure
2D Structure
2D structure of Theaflavin 3'-gallate
CAS: 28543-07-9
CID: 135458102
Formula: C36H28O16
MW: 716.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight716.6
XLogP33.5
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Exact Mass716.13773480
Monoisotopic Mass716.13773480
Topological Polar Surface Area284 Ų
Heavy Atom Count52
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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