Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2737
Common Name:	5S-Hp-18R-HEPE
Systematic Name:	5S-hydroperoxy-18R-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid
RefMet Name:	5S-Hp-18R-HEPE
Synonyms:	[PubChem Synonyms]
Exact Mass:	350.2093 (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:	C20H30O5
InChIKey:	JIOJPWROWDJRKM-NNQKPOSRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
SMILES:	CC[C@H](/C=C/C=CC/C=CC/C=CC=C[C@H](CCCC(=O)O)OO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46174067
LIPID MAPS ID:	LMFA03070034
CHEBI ID:	132908
KEGG ID:	C18176
Plant Metabolite Hub(Pmhub):	MS000026417

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