Molecule ID: 44224029

IUPAC Name: (3R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

Description: The molecule is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1.

SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C(O)C(O)O[C@@H]1O2

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

InChI: InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: -0.2