Molecule ID: 439351

IUPAC Name: (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid

Description: The molecule is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.

SMILES: O=C1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O

SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]

InChI: InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: -2.4