Metabolomics Structure Database

 
MW REGNO: 36906
Common Name:16alpha,17beta-Estriol 16-(beta-D-glucuronide)
Systematic Name:estra-1,3,5(10)-triene-3,16alpha,17beta-triol 16-D-glucuronide
RefMet Name:16alpha,17beta-Estriol 16-(beta-D-glucuronide)
Synonyms: [PubChem Synonyms]
Exact Mass:
464.2046 (neutral)    Calculate m/z:
Formula:C24H32O9
InChIKey:FQYGGFDZJFIDPU-JRSYHJKYSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroid conjugates [ST05]
LIPID MAPS subclass:Glucuronides [ST0501]
SMILES:C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:122281
LIPID MAPS ID:LMST05010008
CHEBI ID:766
HMDB ID:HMDB0006766
KEGG ID:C05504
Chemspider ID:109041
Plant Metabolite Hub(Pmhub):MS000007948

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 5  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 419.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 158.98 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 9  
logP: 2.50  
Molar Refractivity: 116.89  
Fraction sp3 Carbons: 0.71  
sp3 Carbons: 17  

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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