Metabolomics Structure Database

 
MW REGNO: 2060
Common Name:9S-HpOTrE
Systematic Name:9S-hydroperoxy-10E,12Z,15Z-octadecatrienoic acid
RefMet Name:9S-HpOTrE
Synonyms: [PubChem Synonyms]
Exact Mass:
310.2144 (neutral)    Calculate m/z:
Formula:C18H30O4
InChIKey:RWKJTIHNYSIIHW-MEBVTJQTSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Octadecanoids [FA02]
LIPID MAPS subclass:Other Octadecanoids [FA0200]
SMILES:CC/C=C\C/C=C\C=C\[C@@H](CCCCCCCC(O)=O)OO
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6450029
LIPID MAPS ID:LMFA02000018
CHEBI ID:60961
KEGG ID:C16321
Plant Metabolite Hub(Pmhub):MS000008772

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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