Molecule ID: 46878573

IUPAC Name: (2S)-6-acetamido-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid

Description: The molecule is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-).

SMILES: CC(O)=NCCCC[C@H](NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O

SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch2][Ring1][O][N][C][C][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][Branch1][C][C][=C][Ring1][=N][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: -3.4