Molecule ID: 1028

IUPAC Name: 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

Description: The molecule is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a prephenate(2-) and a (1s,4s)-prephenate(2-).

SMILES: O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1

SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][C][=C][Ring1][#Branch2]

InChI: InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: -0.5