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Chemical structure of Theaflavin

GC32090

Theaflavin

Also known as 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one

Theaflavin (TF) is a distinctive derivative of benzotropolones first extracted from black tea, and has antioxidant effects for its functions of radical scavenging and metal chelation

ChemicalCAS4670-05-7MW564.49FormulaC29H24O12
CAS number
4670-05-7
Molecular weight
564.49
Formula
C29H24O12
Solubility
Water ： 2 mg/mL (3·54 mM);DMSO ： 1·42 mg/mL (2·52 mM)
InChIKey
IPMYMEWFZKHGAX-ZKSIBHASSA-N
Catalogue number
GC32090
Brand
GLPBIO
Computed properties PubChem CID 114777 · XLogP 0.6 · TPSA 218 Ų · H-bond donors 9
XLogP
0.6
TPSA
218 Ų
H-bond donors
9
H-bond acceptors
12
Rotatable bonds
2
Heavy atoms
41

SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O

Computed descriptors from PubChem (CID 114777), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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