Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2616
Common Name:	(+/-)11,12-DiHETrE
Systematic Name:	11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid
RefMet Name:	11,12-DiHETrE
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.2457 (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:	C20H34O4
InChIKey:	LRPPQRCHCPFBPE-KROJNAHFSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:	CCCCC/C=C\CC(C(C/C=C\C/C=C\CCCC(=O)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:	5283146
LIPID MAPS ID:	LMFA03050008
CHEBI ID:	63969
HMDB ID:	HMDB0002314
KEGG ID:	C14774
Chemspider ID:	4446270
Plant Metabolite Hub(Pmhub):	MS000014719

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