Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43023
Common Name:	Paroxetine
Systematic Name:	(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
RefMet Name:	Paroxetine
Synonyms:	[PubChem Synonyms]
Exact Mass:	329.1427 (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:	C19H20FNO3
InChIKey:	AHOUBRCZNHFOSL-YOEHRIQHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Phenylpiperidines [C0000303]
ClassyFire direct parent:	Phenylpiperidines [C0000303]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	43815
CHEBI ID:	7936
HMDB ID:	HMDB0014853
KEGG ID:	C07415
Chemspider ID:	39888
EPA CompTox DB:	DTXCID30196980
Plant Metabolite Hub(Pmhub):	MS000001835

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