Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50585
Common Name:	Tropinone
Systematic Name:	tropan-3-one
RefMet Name:	Tropinone
Synonyms:	(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one; 1alphaH,5alphaH-tropan-3-one; 3-tropinone; 8-methyl-8-azabicyclo[3.2.1]octan-3-one; N-methyl-8-azabicyclo[3.2.1]octan-3-one; Tropinon [PubChem Synonyms]
Exact Mass:	139.0997 (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:	C8H13NO
InChIKey:	QQXLDOJGLXJCSE-KNVOCYPGSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Tropane alkaloids [C0000492]
ClassyFire subclass:	Tropane alkaloids [C0000492]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CN1[C@H]2CC[C@@H]1CC(=O)C2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446337
CHEBI ID:	16656
HMDB ID:	HMDB0304521
Plant Metabolite Hub(Pmhub):	MS000001296

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