Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	150883
Common Name:	Epibatidine
Systematic Name:	(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
RefMet Name:	Epibatidine
Synonyms:	(+)-epibatidine; (1R,2R,4S)-epibatidine [PubChem Synonyms]
Exact Mass:	208.0767 (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:	C11H13ClN2
InChIKey:	NLPRAJRHRHZCQQ-IVZWLZJFSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Epibatidine analogues [C0001493]
ClassyFire subclass:	Epibatidine analogues [C0001493]
SMILES:	c1cc(Cl)ncc1[C@H]1C[C@@H]2CC[C@H]1N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	854023
Drugbank ID:	DB07720
Plant Metabolite Hub(Pmhub):	MS000004600

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