Theaflavin 3-gallate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 8
Total Number of Articles : 4
PubChem 169167
Molecular Formula

C36H28O16

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

synonyms
  • Theaflavin 3-gallate
  • THEAFLAVINE-3-GALLATE
  • Theaflavin monogallate A
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Properties
Property Value
MW 716.6 g/mol
HBD 11
HBA 16
Rotatable Bond Count 5
Exact Mass 716.13773480 g/mol
Monoisotopic Mass 716.13773480 g/mol
Heavy Atom Count 52
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 1600
xlogp 1.8
Topological Polar Surface Area 284