Molecule ID: 439463

IUPAC Name: (3R,4S,5R)-5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

Description: The molecule is a phosphoshikimic acid and a polyunsaturated dicarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate.

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

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

InChI: InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1

Molecular Properties:
- Polar Surface Area: 171.0 Ų
- LogP: -1.8