Molecule ID: 24883454

IUPAC Name: (1R,2S,5S,6S)-5-(1-carboxyethenoxy)-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid

Description: The molecule is a tricarboxylic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate.

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

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

InChI: InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: -0.4