Metabolomics Structure Database

 
MW REGNO: 42819
Common Name:Fluoxetine
Systematic Name:methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine
RefMet Name:Fluoxetine
Synonyms: [PubChem Synonyms]
Exact Mass:
309.1340 (neutral)    Calculate m/z:
Formula:C17H18F3NO
InChIKey:RTHCYVBBDHJXIQ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Trifluoromethylbenzenes [C0004551]
ClassyFire direct parent:Trifluoromethylbenzenes [C0004551]
MoNA MS spectra:View MS spectra
SMILES:CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3386
CHEBI ID:5118
HMDB ID:HMDB0014615
Chemspider ID:3269
EPA CompTox DB:DTXCID903067
Plant Metabolite Hub(Pmhub):MS000003472

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

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