Molecule ID: 12039

IUPAC Name: (3R,4R)-3-(1-carboxyethenoxy)-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid

Description: The molecule is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a plant metabolite. It is a conjugate acid of a chorismate(2-).

SMILES: C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O

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

InChI: InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 0.2