RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0029734
RefMet name	Ammodendrine
Systematic name	1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone
Synonyms	PubChem Synonyms
Exact mass	208.157563 (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	C12H20N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52963 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1
InChIKey	APKLQIQRPUDADG-GFCCVEGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N1CCCC(=C1)[C@H]1CCCCN1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Hydropyridines
Sub Class	Hydropyridines
Distribution of Ammodendrine 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 Ammodendrine
External Links
Pubchem CID	442625
ChEBI ID	2670
KEGG ID	C10125
Spectral data for Ammodendrine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)