Molecule ID: 121947

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

Description: The molecule is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-).

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

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

InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: -2.8