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
ClassyFire class:	Pyridines and derivatives
ClassyFire subclass:	Hydropyridines
ClassyFire direct parent:	Tetrahydropyridines
Massbank 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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.