Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2640
Common Name:	15S-HpETE
Systematic Name:	15S-hydroperoxy-5Z,8Z,11Z,13E-eicosatetraenoic acid
RefMet Name:	15S-HpETE
Synonyms:	15-HpETE [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:	BFWYTORDSFIVKP-VAEKSGALSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
SMILES:	CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280893
LIPID MAPS ID:	LMFA03060014
CHEBI ID:	15628
HMDB ID:	HMDB0004244
KEGG ID:	C05966
Chemspider ID:	4444416
METLIN ID:	7039
MetaCyc ID:	5Z8Z11Z13E-15S-15-HYDROPEROXYICOS
Plant Metabolite Hub(Pmhub):	MS000018946

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