Pyranose Monosaccharides

Create a monosaccharide dataset:

In[1]:=

monosaccharides=

Monocaccharide Dataset

;

List the eight configurational isomers:

In[2]:=

Keys[monosaccharides]

Out[2]=

allopyranose

altropyranose

galactopyranose

glucopyranose

gulopyranose

idopyranose

mannopyranose

talopyranose

Extract the data for α-D-glucopyranose:

In[3]:=

monosaccharides["glucopyranose","D","α"]//Normal

Out[3]=

Titleα-D-glucopyranose,IUPACName(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol,IsomericSMILESC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,CompoundID79025

Plot the molecule diagrams for the α-D-pyranoses:

In[4]:=

monosaccharides

Grid

,"D","α",MoleculePlot[#IsomericSMILES,ImageSizeTiny]&

Out[4]=

allopyranose		altropyranose
galactopyranose		glucopyranose
gulopyranose		idopyranose
mannopyranose		talopyranose

Make a scatter plot of the computed 3-dimensional eccentricity of the α- and β-annomers:

In[5]:=

monosaccharidesListPlot#,

options

&,"D",Values,MoleculeValue[#IsomericSMILES,"Eccentricity"]&

Out[5]=

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