Metabolomics Structure Database

 
MW REGNO: 143580
Common Name:Zearalanol
Systematic Name:(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
Synonyms: [PubChem Synonyms]
Exact Mass:
322.1780 (neutral)    Calculate m/z:
Formula:C18H26O5
InChIKey:DWTTZBARDOXEAM-GXTWGEPZSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Macrolides and analogues [C0000147]
ClassyFire subclass:Macrolides and analogues [C0000147]
Massbank MS spectra:View MS spectra
SMILES:C[C@@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
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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