Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49645
Common Name:	n'-nitrosonornicotine
Systematic Name:	3-(1-nitrosopyrrolidin-2-yl)pyridine
RefMet Name:	N'-Nitrosonornicotine
Synonyms:	[PubChem Synonyms]
Exact Mass:	177.0902 (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:	C9H11N3O
InChIKey:	XKABJYQDMJTNGQ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
SMILES:	c1cc(cnc1)C1CCCN1N=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	27919
CHEBI ID:	80502
HMDB ID:	HMDB0041940
KEGG ID:	C16452
Chemspider ID:	25973
Plant Metabolite Hub(Pmhub):	MS000025153

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