theaflavin-3,3'-digallate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 57
Total Number of Articles : 32
PubChem 21146795
Molecular Formula

C43H32O20

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)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=O)C(=C3)OC(=O)C8=CC(=C(C(=C8)O)O)O)O

InChI

InChI=1S/C43H32O20/c44-17-7-23(46)21-12-29(52)39(60-32(21)9-17)14-1-19-20(40-30(53)13-22-24(47)8-18(45)10-33(22)61-40)11-31(54)41(63-43(59)16-4-27(50)37(56)28(51)5-16)35(19)38(57)34(6-14)62-42(58)15-2-25(48)36(55)26(49)3-15/h1-11,29-30,39-40,44-56H,12-13H2/t29-,30-,39-,40-/m1/s1

synonyms
  • Theaflavin-3,3'-digallate
  • SCHEMBL717489
  • FJYGFTHLNNSVPY-BBXLVSEPSA-N
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Properties
Property Value
MW 868.7 g/mol
HBD 13
HBA 20
Rotatable Bond Count 8
Exact Mass 868.14869341 g/mol
Monoisotopic Mass 868.14869341 g/mol
Heavy Atom Count 63
Isotope Atom Count 0
Atom Stereo Count 4
Covalent Unit Count 1
Complexity 1730
xlogp 3.2
Topological Polar Surface Area 351