Molecule ID: 5460271

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

Description: The molecule is a hydroxy monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 3-dehydroquinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (-)-quinate. It is a conjugate base of a 3-dehydroquinic acid.

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-1][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)/p-1/t3-,5+,7-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -1.7