Metabolomics Structure Database

 
MW REGNO: 43104
Common Name:Fentanyl
Systematic Name:N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
RefMet Name:Fentanyl
Synonyms: [PubChem Synonyms]
Exact Mass:
336.2202 (neutral)    Calculate m/z:
Formula:C22H28N2O
InChIKey:PJMPHNIQZUBGLI-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Piperidines [C0000195]
ClassyFire subclass:Fentanyls [C0000372]
ClassyFire direct parent:Fentanyls [C0000372]
MoNA MS spectra:View MS spectra
SMILES:CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3345
CHEBI ID:119915
HMDB ID:HMDB0014951
Chemspider ID:3228
EPA CompTox DB:DTXCID103049
Plant Metabolite Hub(Pmhub):MS000001571

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

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