Molecule ID: 71768123

IUPAC Name: (2S)-2-[5-hydroxy-2-(hydroxymethyl)pyridin-1-ium-1-yl]propanoate

Description: The molecule is an iminium betaine that is L-alanine in which the amino group is replaced by a 5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl moiety. It has a role as a flavouring agent. It derives from a L-alanine.

SMILES: C[C@@H](C(=O)[O-])[n+]1cc(O)ccc1CO

SELFIES: [C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O]

InChI: InChI=1S/C9H11NO4/c1-6(9(13)14)10-4-8(12)3-2-7(10)5-11/h2-4,6,11H,5H2,1H3,(H-,12,13,14)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 84.5 Ų
- LogP: 0.5