Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37781
Common Name:	Cotinine N-oxide
Systematic Name:	3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate
RefMet Name:	Cotinine N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0899 (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:	C10H12N2O2
InChIKey:	CIPULDKLIIVIER-VIFPVBQESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyrrolidinylpyridines [C0001975]
ClassyFire direct parent:	Pyrrolidinylpyridines [C0001975]
SMILES:	CN1[C@@H](CCC1=O)c1ccc[n+](c1)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9815514
HMDB ID:	HMDB0001411
Chemspider ID:	7991264
METLIN ID:	6227
MetaCyc ID:	CPD-3185
Plant Metabolite Hub(Pmhub):	MS000000683

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