Metabolomics Structure Database

 
MW REGNO: 37699
Common Name:Nicotine glucuronide
Systematic Name:1-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]-1$l^{5}-pyridin-1-ylium
Synonyms: [PubChem Synonyms]
Exact Mass:
338.1478 (neutral)    Calculate m/z:
Formula:C16H22N2O6
InChIKey:SAWAIULJDYFLPD-SOAFEQHCSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:N-glucuronides [C0002814]
SMILES:CN1CCC[C@H]1c1ccc[n+](c1)[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O
Studies:-

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External database links:

PubChem CID:3035848
CHEBI ID:63860
HMDB ID:HMDB0001272
Chemspider ID:2299987
METLIN ID:6127
MetaCyc ID:CPD-2744

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 301.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 119.24 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 8  
logP: -0.46  
Molar Refractivity: 83.54  
Fraction sp3 Carbons: 0.62  
sp3 Carbons: 10  

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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