Molecule ID: 104757

IUPAC Name: (3S,7R,14S)-14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

Description: The molecule is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.

SMILES: COc1cc2c(c3oc(=O)c4c(c13)[C@@H](O)CC4=O)[C@@H]1C=CO[C@@H]1O2

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

InChI: InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 0.5