Molecule ID: 440390

IUPAC Name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid

Description: The molecule is a carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has a role as an Escherichia coli metabolite. It is a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid, an alpha-diketone and a carbohydrate acid. It is a conjugate acid of a 2,3-diketogulonate.

SMILES: O=C(O)C(=O)C(=O)[C@H](O)[C@@H](O)CO

SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]

InChI: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -1.8