Metabolomics Structure Database

 
MW REGNO: 34673
Common Name:CE(18:0)
Systematic Name:cholest-5-en-3beta-yl octadecanoate
RefMet Name:CE 18:0
Synonyms:18:0 Cholesteryl ester; CE(18:0) [PubChem Synonyms]
Exact Mass:
652.6158 (neutral)    Calculate m/z:
Formula:C45H80O2
InChIKey:XHRPOTDGOASDJS-XNTGVSEISA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Steryl esters [ST0102]
Massbank MS spectra:View MS spectra
SMILES:CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1
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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