Molecule ID: 21475669

IUPAC Name: 6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid

Description: The molecule is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline.

SMILES: O=Cc1ccc(CO)n1CCCCCC(=O)O

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

InChI: InChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)

Molecular Properties:
- Polar Surface Area: 79.5 Ų
- LogP: 0.1