Molecule ID: 50909832

IUPAC Name: (2S)-2-azaniumyl-6-[[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonatooxyhexyl]azaniumyl]hexanoate

Description: The molecule is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.

SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)[O-]

SELFIES: [N][C@@H1][Branch2][Ring1][P][C][C][C][C][N][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1

Molecular Properties:
- Polar Surface Area: 235.0 Ų
- LogP: -8.4