Molecule ID: 90659892

IUPAC Name: 2-[5-hydroxy-4-oxido-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetate

Description: The molecule is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy as well as the 5-hydroxy group of nogalonic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an oxo monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a nogalonic acid.

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-1][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][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)/p-2

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 3.0