Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42563
Common Name:	N-Desmethylcitalopram
Systematic Name:	1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
RefMet Name:	N-Desmethylcitalopram
Synonyms:	[PubChem Synonyms]
Exact Mass:	310.1481 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H19FN2O
InChIKey:	PTJADDMMFYXMMG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylbutylamines [C0000014]
ClassyFire direct parent:	Phenylbutylamines [C0000014]
Massbank MS spectra:	View MS spectra
SMILES:	CNCCCC1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162180
CHEBI ID:	80603
HMDB ID:	HMDB0014021
KEGG ID:	C16608
Chemspider ID:	142424
Plant Metabolite Hub(Pmhub):	MS000001507

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	294.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	47.12 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.76
Molar Refractivity:	86.78
Fraction sp3 Carbons:	0.32
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y