Molecule ID: 102287

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

Description: The molecule is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.

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

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

InChI: InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -2.5