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
ClassyFire class:	Piperidines
ClassyFire subclass:	Phenylpiperidines
ClassyFire direct parent:	Phenylpiperidines
SMILES:	CCC(=O)C1(CCN(C)CC1)c1cccc(c1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10101
CHEBI ID:	6125
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
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.