Molecule ID: 8742

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

Description: The molecule is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid substituted by hydroxy groups at positions 3, 4 and 5 (the 3R,4S,5R stereoisomer). It is an intermediate metabolite in plants and microorganisms. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylic acid, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a shikimate.

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

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

InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: -1.7