Molecule ID: 91825648

IUPAC Name: (1Z,3Z)-3,6-dihydroxy-2-methyl-5,6-dioxohexa-1,3-dien-1-olate

Description: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid. It is a conjugate base of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid.

SMILES: CC(=C/[O-])/C(O)=C/C(=O)C(=O)O

SELFIES: [C][C][=Branch1][Ring1][=C][/O-1][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,8-9H,1H3,(H,11,12)/p-1/b4-3-,5-2-

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 1.5