Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52963
Common Name:	Ammodendrine
Systematic Name:	1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone
RefMet Name:	Ammodendrine
Synonyms:	1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine; Ammodendrine; Spherocarpine [PubChem Synonyms]
Exact Mass:	208.1576 (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:	C12H20N2O
InChIKey:	APKLQIQRPUDADG-GFCCVEGCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Hydropyridines [C0002224]
ClassyFire direct parent:	Tetrahydropyridines [C0001934]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)N1CCCC(=C1)[C@H]1CCCCN1
Studies:	Available studies (via RefMet name)

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PubChem CID:	442625
CHEBI ID:	2670

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