Molecule ID: 53297388

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

Description: The molecule is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).

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

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]

InChI: InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 2.2