Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66036
Common Name:	15-HETrE
Systematic Name:	(8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid
RefMet Name:	15-HETrE
Synonyms:	(8Z,11Z,13E)-15-hydroxyeicosa-8,11,13-trienoic acid; 15-hydroxy-8Z,11Z,13E-eicosatrienoic acid; 15-hydroxy-8Z,11Z,13E-icosatrienoic acid; 15-hydroxyeicosa-8Z,11Z,13E-trienoic acid; 15-hydroxyicosa-8Z,11Z,13E-trienoic acid [PubChem Synonyms]
Exact Mass:	322.2508 (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:	C20H34O3
InChIKey:	IUKXMNDGTWTNTP-RHDCIPCHSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:	CCCCCC(/C=C/C=CC/C=CCCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	44322431
LIPID MAPS ID:	LMFA03050026
CHEBI ID:	72644

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