Molecule ID: 443821

IUPAC Name: 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetic acid

Description: The molecule is a dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is an oxo monocarboxylic acid, a polyphenol, a polyketide and a dihydroxyanthraquinone. It is a conjugate acid of a nogalonate(2-).

SMILES: CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O

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

InChI: InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.7