Nicotine Glucuronide

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Properties Simple | Detailed

Formula C16H22N2O6
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-[(1r,2s)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate
Molecular Mass 338.356 g·mol−1
Heat of Formation -843.1 ± 16.7 kJ·mol−1
Dipole Moment 16.39 ± 1.08 D
Volume 389.27 Å 3
Surface Area 322.66 Å 2
HOMO Energy -8.25 ± 0.55 eV
LUMO Energy -2.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-[(2s)-1-methyl-2-pyrrolidinyl]-1-pyridin-1-iumyl]-2-tetrahydropyrancarboxylate
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-[(2s)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-[(2s)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]tetrahydropyran-2-carboxylate
  • (s)-1-alpha-d-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt
  • nicotine n-glucuronide
  • pyridinium, 1-alpha-d-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)-, inner salt, (s)-
CAS Number(s)
  • 152306-59-7
InChIKey SAWAIULJDYFLPD-SOAFEQHCSA-N
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