Metabolomics Structure Database

 
MW REGNO: 130623
Common Name:Methyl (9Z,12Z)-Octadeca-9,12-Dienoate
Systematic Name:methyl (9Z,12Z)-octadeca-9,12-dienoate
Synonyms: [PubChem Synonyms]
Exact Mass:
294.2559 (neutral)    Calculate m/z:
Formula:C19H34O2
InChIKey:WTTJVINHCBCLGX-NQLNTKRDSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
ClassyFire class:Fatty Acyls [C0003909]
ClassyFire subclass:Lineolic acids and derivatives [C0000504]
Massbank MS spectra:View MS spectra
SMILES:CCCCC/C=CC/C=CCCCCCCCC(=O)OC
Studies:Available studies(via PubChem CID)

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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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