Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34684
Common Name:	CE(22:4(7Z,10Z,13Z,16Z))
Systematic Name:	cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z-docosatetraenoate)
Synonyms:	22:4 Cholesteryl ester; CE(22:4) [PubChem Synonyms]
Exact Mass:	700.6158 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C49H80O2
InChIKey:	ITGTXSFLBABXQA-BMURBKCOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Steryl esters [ST0102]
SMILES:	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16061341
LIPID MAPS ID:	LMST01020018
CHEBI ID:	142698
HMDB ID:	HMDB0006729
Chemspider ID:	17221005
Plant Metabolite Hub(Pmhub):	MS000015710

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