Metabolomics Structure Database

 
MW REGNO: 2988
Common Name:Bromovulone I
Systematic Name:methyl 9-oxo-10-bromo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
RefMet Name:Bromovulone I
Synonyms: [PubChem Synonyms]
Exact Mass:
424.1249 (neutral)    Calculate m/z:
Formula:C21H29BrO4
InChIKey:SEUGRXZAXYVQIH-DJKWDOPVSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Eicosanoids [FA03]
LIPID MAPS subclass:Clavulones and derivatives
SMILES:CCCCC/C=CC[C@]1(C=C(C(=O)/C/1=C/C=CCCCC(=O)OC)Br)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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