Molecule ID: 3035848

IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate

Description: The molecule is an N-glycosylpyridine that is the N-alpha-D-glucosiduronyl derivative of (S)-nicotine. It has a role as a metabolite. It is a N-glycosylpyridine and an iminium betaine. It derives from a (S)-nicotine.

SMILES: CN1CCC[C@H]1c1ccc[n+]([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1

SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N+1][Branch2][Ring1][#Branch1][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Ring2][Ring1][C]

InChI: InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: -2.3