Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2637
Common Name:	5-Oxo-ETE
Systematic Name:	5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid
RefMet Name:	5-Oxo-ETE
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.2195 (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:	C20H30O3
InChIKey:	MEASLHGILYBXFO-XTDASVJISA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCC/C=CC/C=CC/C=CC=CC(=O)CCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283159
LIPID MAPS ID:	LMFA03060011
CHEBI ID:	52449
HMDB ID:	HMDB0010217
KEGG ID:	C14732
Chemspider ID:	4446283
Plant Metabolite Hub(Pmhub):	MS000008763

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