RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029537
RefMet name	Epibatidine
Systematic name	(3R,4S)-3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane
Synonyms	PubChem Synonyms
Exact mass	208.076726 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C11H13ClN2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	150883 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10+/m1/s1
InChIKey	NLPRAJRHRHZCQQ-IVZWLZJFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(Cl)ncc1[C@H]1C[C@@H]2CC[C@H]1N2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Epibatidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Epibatidine
External Links
Pubchem CID	854023
ChEBI ID	4803
KEGG ID	C11690
HMDB ID	HMDB0242251
Drugbank DB	DB07720
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)