Metabolomics Structure Database

 
MW REGNO: 38803
Common Name:11-Ketoetiocholanolone
Systematic Name:(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-14,17-dione
RefMet Name:11-Ketoetiocholanolone
Synonyms: [PubChem Synonyms]
Exact Mass:
304.2038 (neutral)    Calculate m/z:
Formula:C19H28O3
InChIKey:IUNYGQONJQTULL-UKZLPJRTSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C19 steroids (androgens) and derivatives [ST0202]
Massbank MS spectra:View MS spectra
SMILES:C[C@@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]1CCC2=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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