Molecule ID: 6723

IUPAC Name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid

Description: The molecule is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.

SMILES: Cc1ncc(CO)c(C(=O)O)c1O

SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][O]

InChI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

Molecular Properties:
- Polar Surface Area: 90.6 Ų
- LogP: 0.1