RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138991
RefMet name	Paroxetine
Systematic name	(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
Synonyms	PubChem Synonyms
Exact mass	329.142722 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C19H20FNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43023 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-, 17-/m0/s1
InChIKey	AHOUBRCZNHFOSL-YOEHRIQHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Phenylpiperidines
Sub Class	Phenylpiperidines
Distribution of Paroxetine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Paroxetine
External Links
Pubchem CID	43815
ChEBI ID	7936
KEGG ID	C07415
HMDB ID	HMDB0014853
Chemspider ID	39888
EPA CompTox	DTXCID30196980
Spectral data for Paroxetine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)