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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External database links:

PubChem CID:443076
LIPID MAPS ID:LMST05010009
CHEBI ID:36491
HMDB ID:HMDB0006765
KEGG ID:C11131
Chemspider ID:391375
Plant Metabolite Hub(Pmhub):MS000022134

Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 5  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 436.91 Å3 molecule-1  
Toplogical Polar Sufrace Area: 147.98 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 9  
logP: 2.90  
Molar Refractivity: 121.64  
Fraction sp3 Carbons: 0.72  
sp3 Carbons: 18  

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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