Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49644
Common Name:	n'-nitrosoanabasine
Systematic Name:	3-(1-nitrosopiperidin-2-yl)pyridine
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.1059 (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:	C10H13N3O
InChIKey:	BXYPVKMROLGXJI-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	C1CCN(C(C1)c1cccnc1)N=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14335
HMDB ID:	HMDB0041939
KEGG ID:	C19477
Chemspider ID:	13696
Plant Metabolite Hub(Pmhub):	MS000027206

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