Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2615
Common Name:	15S-HETrE
Systematic Name:	15S-hydroxy-8Z,11Z,13E-eicosatrienoic acid
RefMet Name:	15S-HETrE
Synonyms:	[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-OAHXIXLCSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:	CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283145
LIPID MAPS ID:	LMFA03050007
CHEBI ID:	88348
HMDB ID:	HMDB0005045
Chemspider ID:	4446269
Plant Metabolite Hub(Pmhub):	MS000236447

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