Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87211
Common Name:	5,6-DiHETE
Systematic Name:	5,6-Dihydroxy-8Z,11Z,14Z,17Z-eicosatetraenoic acid
RefMet Name:	5,6-DiHETE
Synonyms:	[PubChem Synonyms]
Exact Mass:	336.2301 (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:	C20H32O4
InChIKey:	VPXVODYVPILPRC-LTKCOYKYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC/C=C\C/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:

14429105

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