RefMet Compound Details

RefMet ID	RM0188045
MW structure	206753 (View MW Metabolite Database details)
RefMet name	Citalopram propionic acid
Systematic name	3-[5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]propanoic acid
SMILES	c1cc2c(cc1C#N)COC2(CCC(=O)O)c1ccc(cc1)F   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI
InChIKey	JSYNRZJODZWUKX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Isocoumarans
Sub Class	Isocoumarans
Pubchem CID	10403174
ChEBI ID	80605
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