Metabolomics Structure Database

 
MW REGNO: 57122
Common Name:(R)-atropine
Systematic Name:(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate;tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate
RefMet Name:(R)-Atropine
Synonyms:(+)-atropine; (+)-hyoscyamine [PubChem Synonyms]
Exact Mass:
289.1678 (neutral)    Calculate m/z:
Formula:C17H23NO3
InChIKey:RKUNBYITZUJHSG-JJXSEGSLSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Tropane alkaloids [C0000492]
ClassyFire subclass:Tropane alkaloids [C0000492]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:CN1[C@@H]2C[C@H](C[C@H]1CC2)OC(=O)[C@@H](CO)c1ccccc1
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 281.49 Å3 molecule-1  
Toplogical Polar Sufrace Area: 49.77 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 4  
logP: 3.07  
Molar Refractivity: 81.98  
Fraction sp3 Carbons: 0.59  
sp3 Carbons: 10  

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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