Metabolomics Structure Database

 
MW REGNO: 78577
Common Name:Enterolactone
Systematic Name:(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]tetrahydrofuran-2-one
RefMet Name:Enterolactone
Synonyms: [PubChem Synonyms]
Exact Mass:
298.1205 (neutral)    Calculate m/z:
Formula:C18H18O4
InChIKey:HVDGDHBAMCBBLR-WMLDXEAASA-N
ClassyFire superclass:Lignans, neolignans and related compounds [C0001392]
ClassyFire class:Furanoid lignans [C0003686]
ClassyFire subclass:Tetrahydrofuran lignans [C0001604]
ClassyFire direct parent:9,9'-epoxylignans [C0003424]
Massbank MS spectra:View MS spectra
SMILES:c1cc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(c2)O)cc(c1)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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