Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2366
Common Name:	5S-HETE di-endoperoxide
Systematic Name:	5S,15S-dihydroxy-9S,11R,8S,12S-diperoxy-6E,13E-eicosadienoic acid
RefMet Name:	5S-HETE di-endoperoxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	402.2254 (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:	C20H34O8
InChIKey:	DOXGUXRZAOCYPM-IPIAXWAYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Other Eicosanoids [FA0300]
SMILES:	CCCCC[C@@H](CC[C@H]1[C@H]2C[C@@H]([C@H](/C=C/[C@H](CCCC(=O)O)O)OO1)OO2)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52921873
LIPID MAPS ID:	LMFA03000011
CHEBI ID:	138496

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