Metabolomics Structure Database

 
MW REGNO: 2612
Common Name:(+/-)5,6-DiHETrE
Systematic Name:5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoic acid
RefMet Name:5,6-DiHETrE
Synonyms: [PubChem Synonyms]
Exact Mass:
338.2457 (neutral)    Calculate m/z:
Formula:C20H34O4
InChIKey:GFNYAPAJUNPMGH-QNEBEIHSSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283142
LIPID MAPS ID:LMFA03050004
CHEBI ID:63974
HMDB ID:HMDB0002343
KEGG ID:C14772
Chemspider ID:4446266
Plant Metabolite Hub(Pmhub):MS000023974

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

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