Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49621
Common Name:	Ketobemidone
Systematic Name:	1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
RefMet Name:	Ketobemidone
Synonyms:	[PubChem Synonyms]
Exact Mass:	247.1572 (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:	C15H21NO2
InChIKey:	ALFGKMXHOUSVAD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Phenylpiperidines [C0000303]
ClassyFire direct parent:	Phenylpiperidines [C0000303]
SMILES:	CCC(=O)C1(CCN(C)CC1)c1cccc(c1)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10101
HMDB ID:	HMDB0041913
KEGG ID:	C11792
Chemspider ID:	9697
EPA CompTox DB:	DTXCID40119468
Plant Metabolite Hub(Pmhub):	MS000022578

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