Metabolomics Structure Database

 
MW REGNO: 34683
Common Name:CE(22:2(13Z,16Z))
Systematic Name:cholest-5-en-3beta-yl (13Z,16Z-docosadienoate)
Synonyms:22:2 Cholesteryl ester; CE(22:2) [PubChem Synonyms]
Exact Mass:
704.6471 (neutral)    Calculate m/z:
Formula:C49H84O2
InChIKey:YSGVSTJGBYXXIM-GFMQGYSGSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Steryl esters [ST0102]
SMILES:CCCCC/C=CC/C=CCCCCCCCCCCCC(=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 PubChem CID)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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