Metabolomics Structure Database

 
MW REGNO: 42604
Common Name:Fluconazole
Systematic Name:2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
RefMet Name:Fluconazole
Synonyms: [PubChem Synonyms]
Exact Mass:
306.1041 (neutral)    Calculate m/z:
Formula:C13H12F2N6O
InChIKey:RFHAOTPXVQNOHP-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Halobenzenes [C0000035]
ClassyFire direct parent:Fluorobenzenes [C0001100]
MoNA MS spectra:View MS spectra
SMILES:c1cc(c(cc1F)F)C(Cn1cncn1)(Cn1cncn1)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3365
CHEBI ID:46081
HMDB ID:HMDB0014342
Chemspider ID:3248
EPA CompTox DB:DTXCID10627
Plant Metabolite Hub(Pmhub):MS000000587

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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