Metabolomics Structure Database

 
MW REGNO: 34671
Common Name:CE(16:0)
Systematic Name:cholest-5-en-3beta-yl hexadecanoate
RefMet Name:CE 16:0
Synonyms:16:0 Cholesteryl ester; CE(16:0) [PubChem Synonyms]
Exact Mass:
624.5845 (neutral)    Calculate m/z:
Formula:C43H76O2
InChIKey:BBJQPKLGPMQWBU-JADYGXMDSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Steryl esters [ST0102]
NP-MRD NMR spectra:View NMR spectra
SMILES:CCCCCCCCCCCCCCCC(=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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External database links:

PubChem CID:246520
LIPID MAPS ID:LMST01020005
CHEBI ID:3663
HMDB ID:HMDB0000885
KEGG ID:C11251
Chemspider ID:215725
METLIN ID:5844
BMRB ID:bmse000544
NP-MRD ID(NMR):NP0000466
Plant Metabolite Hub(Pmhub):MS000022191

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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