RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188045
RefMet name	Citalopram propionic acid
Systematic name	3-[5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	311.095772 (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	C18H14FNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206753 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	JSYNRZJODZWUKX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2c(cc1C#N)COC2(CCC(=O)O)c1ccc(cc1)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Isocoumarans
Sub Class	Isocoumarans
Distribution of Citalopram propionic acid 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 Citalopram propionic acid
External Links
Pubchem CID	10403174
ChEBI ID	80605
KEGG ID	C16610
HMDB ID	HMDB0060463
Chemspider ID	8578612
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Citalopram propionic acid

Rxn ID	KEGG Reaction	Enzyme
R08349	Citalopram aldehyde + H2O + Oxygen <=> Citalopram propionic acid + Hydrogen peroxide	citalopram aldehyde:oxygen oxidoreductase

Table of KEGG human pathways containing Citalopram propionic acid

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	1