Metabolomics Structure Database

 
MW REGNO: 36907
Common Name:2-Methoxy-estradiol-17beta 3-glucuronide
Systematic Name:2-methoxy-estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide
RefMet Name:2-Methoxy-estradiol-17beta 3-glucuronide
Synonyms: [PubChem Synonyms]
Exact Mass:
478.2203 (neutral)    Calculate m/z:
Formula:C25H34O9
InChIKey:LLCPFVIBUZJITJ-GVEMAFOVSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Glucuronides [ST0501]
SMILES:C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)[C@@H]1CC[C@@H]2O
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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