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Details

Stereochemistry ABSOLUTE
Molecular Formula C36H28O16
Molecular Weight 716.5979
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Theaflavin 3-gallate

SMILES

O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C3=C4C=C(C=C(O)C(=O)C4=C(O)C(O)=C3)[C@H]5OC6=CC(O)=CC(O)=C6C[C@H]5OC(=O)C7=CC(O)=C(O)C(O)=C7

InChI

InChIKey=KMJPKUVSXFVQGZ-WQLSNUALSA-N
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

HIDE SMILES / InChI

Molecular Formula C36H28O16
Molecular Weight 716.5979
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Targets

Primary TargetPharmacologyConditionPotency

PubMed

Substance Class Chemical
Record UNII
S6469PF6TK
Record Status Validated (UNII)
Record Version