Metabolomics Structure Database

 
MW REGNO: 2056
Common Name:9,12,13-TriHOME
Systematic Name:9S,12S,13S-trihydroxy-10E-octadecenoic acid
RefMet Name:9,12,13-TriHOME
Synonyms:Pinellic acid; 9(S),12(S),13(S)-TriHOME [PubChem Synonyms]
Exact Mass:
330.2406 (neutral)    Calculate m/z:
Formula:C18H34O5
InChIKey:MDIUMSLCYIJBQC-MVFSOIOZSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Octadecanoids [FA02]
LIPID MAPS subclass:Other Octadecanoids [FA0200]
SMILES:CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
Studies:Available studies (via RefMet name)

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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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