Molecule ID: 122391283

IUPAC Name: 6-(3-hydroxy-1,4-dioxobutan-2-yl)-9-methoxy-3,4-dioxo-1H-furo[3,4-c]chromen-7-olate

Description: The molecule is a phenolate anion that is the conjugate base of aflatoxin B1 dialdehyde, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dialdehyde and a phenolate anion. It is a conjugate base of an aflatoxin B1 dialdehyde.

SMILES: COc1cc([O-])c(C(C=O)C(O)C=O)c2oc(=O)c3c(c12)COC3=O

SELFIES: [C][O][C][=C][C][Branch1][C][O-1][=C][Branch1][N][C][Branch1][Ring1][C][=O][C][Branch1][C][O][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][Ring2][Ring1][Ring1][=Ring1][#Branch1][C][O][C][Ring1][=Branch1][=O]

InChI: InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3/p-1

Molecular Properties:
- Polar Surface Area: 139.0 Ų
- LogP: -0.3