Theaflavin digallate [M+H]+

[2-[1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Also Known As: Theaflavin-di-O-gallate|Theaflavine-3,3'-digallate|Theaflavin 3,3'-digallate|Theaflavin digallate [M+H]+|Theaflavin 3,3'-di-O-gallate|THEAFLAVINE-3,3\'-DIGALLATE|J2.201.811F|Theaflavin digallate; Theaflavine-3,3'-digallate|[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate|[(2R,3R)-2-[1-[(2S,3S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate|[2-[1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-3,4,5-trihydroxy-6-oxo-benzo[7]annulen-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate|2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate|2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate|4,6-Bis[3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9H-benzocycloheptene-9-one

Molecular Formula	C43H32O20
Molecular Weight	868.1487 g/mol
LogP	4.1764
Topological Polar Surface Area	351.12 Ų
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	20
Rotatable Bonds	6
Exact Mass	868.1487
Monoisotopic Mass	868.1487
Heavy Atoms	63
Complexity	2952.6504

Chemical Identifiers

CAS Number	30462-35-2
SMILES	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4O)O)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O