Molecule ID: 53297448

IUPAC Name: (3S,4R,6S,8S)-3-hydroxy-12-methoxy-5,7,9,20-tetraoxahexacyclo[11.7.0.02,10.03,8.04,6.014,18]icosa-1,10,12,14(18)-tetraene-17,19-dione

Description: The molecule is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.

SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@]1(O)[C@@H](O2)O[C@@H]2O[C@@H]21

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@@][Branch1][C][O][C@@H1][Branch1][Ring2][O][Ring1][P][O][C@@H1][O][C@@H1][Ring1][Ring1][Ring1][Branch2]

InChI: InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: -0.3