Molecule ID: 51221

IUPAC Name: [4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate

Description: The molecule is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).

SMILES: CC(=O)OCCC(CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O

SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O]

InChI: InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 1.6