Molecule ID: 25244757

IUPAC Name: (E,2S,4Z)-2-azaniumyl-8-hydroxy-4-(oxidomethylidene)-7,8-dioxooct-5-enoate

Description: The molecule is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.

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

SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][=Branch1][Ring1][=C][/O-1][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/b2-1+,5-4+/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: -1.6