Molecule ID: 14506801

IUPAC Name: (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate

Description: The molecule is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid.

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-1][=C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring1][=C][O][C][=Branch1][C][=O][O-1]

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)/p-4/t6-,7-,8+/m1/s1

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: -0.7