Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C22H28N2O
InChIKey:	PJMPHNIQZUBGLI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Fentanyls
ClassyFire direct parent:	Fentanyls
Massbank MS spectra:	View MS spectra
SMILES:	CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

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
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.