Metabolomics Structure Database

 
MW REGNO: 4712
Common Name:Hexane
Systematic Name:hexane
RefMet Name:Hexane
Synonyms:n-Hexane [PubChem Synonyms]
Exact Mass:
86.1095 (neutral)    Calculate m/z:
Formula:C6H14
InChIKey:VLKZOEOYAKHREP-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Hydrocarbons [FA11]
Massbank MS spectra:View MS spectra
SMILES:CCCCCC
Studies:Available studies (via RefMet name)

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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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