Molecule ID: 439774

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

Description: The molecule is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.

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

SELFIES: [O][=C][Branch1][C][O][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)/t5-,6-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: -1.4