Metabolomics Structure Database

 
MW REGNO: 2624
Common Name:11,12,15-THETA
Systematic Name:11,12,15S-trihydroxy-5Z,8Z,13E-eicosatrienoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
354.2406 (neutral)    Calculate m/z:
Formula:C20H34O5
InChIKey:PRMWQIVYOYCJQC-YZSNCDGGSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
SMILES:CCCCC[C@H](O)/C=C/C(O)C(O)C/C=C\C/C=C\CCCC(=O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:11954043
LIPID MAPS ID:LMFA03050017
CHEBI ID:34128
HMDB ID:HMDB0004684
KEGG ID:C14782
Chemspider ID:10128338
Plant Metabolite Hub(Pmhub):MS000023979

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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