RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188046
RefMet name	Didesmethylcitalopram
Systematic name	1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile
Synonyms	PubChem Synonyms
Exact mass	296.132491 (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	C18H17FN2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206754 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RKUKMUWCRLRPEJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N)CN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Isocoumarans
Sub Class	Isocoumarans
Distribution of Didesmethylcitalopram 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 Didesmethylcitalopram
External Links
Pubchem CID	162976
ChEBI ID	80604
KEGG ID	C16609
HMDB ID	HMDB0060472
Chemspider ID	143072
Spectral data for Didesmethylcitalopram standards
MassBank(EU)	View MS spectra
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 Didesmethylcitalopram

Rxn ID	KEGG Reaction	Enzyme
R08345	Demethylcitalopram <=> Didemethylcitalopram	Demethylcitalopram <=> Didemethylcitalopram
R08348	Didemethylcitalopram + H2O + Oxygen <=> Citalopram aldehyde + Ammonia + Hydrogen peroxide	didemethylcitalopram:oxygen oxidoreductase(deaminating)(flavin-containing)

Table of KEGG human pathways containing Didesmethylcitalopram

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	2