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Theaflavin-3-gallate

CAT: 0013-GTR19158006-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19158006-01Size:100 mg
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Description
Theaflavin-3-gallate, a black tea theaflavin monomer, is regarded as the biologically important active component of black tea and provides health benefits. Theaflavin-3-gallate acts as prooxidants and induces oxidative stress in the carcinoma cells. Theaflavin-3-gallate reacts directly with reduced glutathione (GSH) in a time- and concentration-dependent manner.
CAS Number
30462-34-1
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 50 mg/mL (69.77 mM)
Smiles
O=C (O[C@H]1[C@@H] (C (C=C2O) =CC3=C ([C@@H]4[C@H] (O) CC5=C (O) C=C (O) C=C5O4) C=C (O) C (O) =C3C2=O) OC6=CC (O) =CC (O) =C6C1) C7=CC (O) =C (O) C (O) =C7
Molecular Formula
C??H??O??
Molecular Weight
716.6
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Theaflavin 3-gallate

Theaflavin 3-gallate has been reported in Camellia sinensis with data available.

CAS Number30462-34-1
PubChem CID169167
IUPAC Name[(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Molecular FormulaC36H28O16
Molecular Weight716.6
XLogP1.8
Topological Polar Surface Area284
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count5
Heavy Atom Count52
Formal Charge0
Complexity1600
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)[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)O)O
InChI
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)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
KMJPKUVSXFVQGZ-WQLSNUALSA-N
Chemical Structure
2D Structure
2D structure of Theaflavin 3-gallate
CAS: 30462-34-1
CID: 169167
Formula: C36H28O16
MW: 716.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight716.6
XLogP31.8
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
Complexity1600
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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