Molecule ID: 25245024

IUPAC Name: (E,2S)-2-azaniumyl-7-hydroxy-4-[(Z)-2-oxidoethenyl]-6,7-dioxohept-4-enoate

Description: The molecule is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is a conjugate base of a 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.

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

SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][Branch1][Ring2][/C][=C][\O-1][=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(1-2-11)4-7(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