Molecule ID: 72193638

IUPAC Name: (2R,3S)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Description: The molecule is a proanthocyanidin consisting of (+)-catechin and (+)-gallocatechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (+)-catechin and a (+)-gallocatechin.

SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2

SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][S][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][Ring2][Ring1][C]

InChI: InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(10-1-2-14(32)15(33)3-10)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)11-4-18(36)27(40)19(37)5-11/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 241.0 Ų
- LogP: 2.0