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Nicotine-N-b-D-glucuronide hydrate

CAT: 0926-MN09846-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MN09846-01Size:1 mg
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CAS Number
153536-53-9
MDL Number
MFCD11041046
Smiles
CN1CCC[C@H]1c2ccc[n+] (c2) [C@@H]3OC ([C@@H] (O) [C@@H] (O) C3O) C (=O) [O-]
Molecular Formula
C16H22N2O6·xH2O
Molecular Weight
338.36 g/mol
Controlled
No

Chemical Information

nicotine N-glucuronide

a metabolite of nicotine

CAS Number153536-53-9
PubChem CID71751013
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]oxane-2-carboxylate
Molecular FormulaC16H22N2O6
Molecular Weight338.36
XLogP-2.3
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity458
SMILES
CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
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
InChIKey
SAWAIULJDYFLPD-CTTWBBHYSA-N
Chemical Structure
2D Structure
2D structure of nicotine N-glucuronide
CAS: 153536-53-9
CID: 71751013
Formula: C16H22N2O6
MW: 338.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.36
XLogP3-2.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass338.14778643
Monoisotopic Mass338.14778643
Topological Polar Surface Area117 Ų
Heavy Atom Count24
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6081831-01Nicotine-N-b-glucuronide Hydrate (NNG)
N2561-90SNicotine-N-b-glucuronide Hydrate (NNG) . Discontinued. See 294313
GC5027-1g4-Methylumbelliferyl b-D-glucuronide hydrate
sc-212336N'-Nitrosonornicotine N-β-D-Glucuronide X Hydrate
BUP117374-Methylumbelliferyl-ß-D-glucuronide hydrate
GTR19351188-014-Methylumbelliferyl-β-D-glucuronide hydrate
018378N’-Nitrosonornicotine N-β-D-Glucuronide (Mixture Of Diastereomers) X Hydrate
TRC-N427505-2.5MG(1R,2S)-anti-Nicotine N'-Oxide Hydrate
412545-01(1R,2S) -anti-Nicotine N'-Oxide Hydrate
257728-014-Methylumbelliferyl b-D-glucuronide hydrate discontinued. See M9210

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