Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38711
Common Name:	Escitalopram
Systematic Name:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
RefMet Name:	Escitalopram
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1638 (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:	C20H21FN2O
InChIKey:	WSEQXVZVJXJVFP-FQEVSTJZSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylbutylamines [C0000014]
ClassyFire direct parent:	Phenylbutylamines [C0000014]
MoNA MS spectra:	View MS spectra
SMILES:	CN(C)CCC[C@]1(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:	146570
CHEBI ID:	36791
HMDB ID:	HMDB0005028
Chemspider ID:	129277
EPA CompTox DB:	DTXCID802826
Plant Metabolite Hub(Pmhub):	MS000000721

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