RefMet Compound Details

RefMet ID	RM0188046
MW structure	206754 (View MW Metabolite Database details)
RefMet name	Didesmethylcitalopram
Systematic name	1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile
SMILES	C(CC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N)CN   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI
InChIKey	RKUKMUWCRLRPEJ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Isocoumarans
Sub Class	Isocoumarans
Pubchem CID	162976
ChEBI ID	80604
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