Molecule ID: 5460360

IUPAC Name: (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a shikimate. It is a conjugate base of a 3-dehydroshikimic acid.

SMILES: O=C([O-])C1=CC(=O)[C@@H](O)[C@H](O)C1

SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Ring1][=Branch2]

InChI: InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: -0.7