Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46612
Common Name:	Psi-Pelletierine
Systematic Name:	9-methyl-9-azabicyclo[3.3.1]nonan-3-one
RefMet Name:	psi-Pelletierine
Synonyms:	[PubChem Synonyms]
Exact Mass:	153.1154 (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:	C9H15NO
InChIKey:	RHWSKVCZXBAWLZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Piperidinones [C0001581]
ClassyFire direct parent:	Piperidinones [C0001581]
Massbank MS spectra:	View MS spectra
SMILES:	CN1C2CCCC1CC(=O)C2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11096
CHEBI ID:	8607
HMDB ID:	HMDB0034580
KEGG ID:	C10865
Chemspider ID:	21244466
Plant Metabolite Hub(Pmhub):	MS000009733

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