Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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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PubChem CID:	3035848
CHEBI ID:	63860
HMDB ID:	HMDB0001272
Chemspider ID:	2299987
METLIN ID:	6127
MetaCyc ID:	CPD-2744

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