quinate

Synonyms :

• quinic acid

Config Rule :

% quinate


config(quinate,[
        ring([
                car(1,carboxyl(7)&&hydroxyl),
                car(6,hyd&&hyd),
                car(5,hydroxyl&&hyd),
                car(4,hyd&&hydroxyl),
                car(3,hyd&&hydroxyl),
                car(2,hyd&&hyd)])]).

Smiles String :

[OH][C@1]-1([CH2][C@2H]([OH])[C@2H]([C@2H]([CH2]-1)[OH])[OH])[C](=[O])[O-]

Fischer Diagram :

Terminal :

% quinate

c(1,12,(0,nonchiral))-[c(6,left)~,c(2,right)~,c(7,up)~,o(1,down)~],
c(2,12,(0,nonchiral))-[c(1,left)~,c(3,right)~,h(10,up)~,h(11,down)~],
c(3,12,(0,chiral))-[c(2,left)~,c(4,right)~,h(8,up)~,o(4,down)~],
c(4,12,(0,nonchiral))-[c(3,left)~,c(5,right)~,h(6,up)~,o(3,down)~],
c(5,12,(0,chiral))-[c(4,left)~,c(6,right)~,o(2,up)~,h(4,down)~],
c(6,12,(0,nonchiral))-[c(5,left)~,c(1,right)~,h(2,up)~,h(3,down)~],
c(7,12,(0,nonchiral))-[o(5,nil)?,o(6,nil)?,c(1,down)~],
h(1,1,(0,nonchiral))-[o(1,nil)~],
h(2,1,(0,nonchiral))-[c(6,down)~],
h(3,1,(0,nonchiral))-[c(6,up)~],
h(4,1,(0,nonchiral))-[c(5,up)~],
h(5,1,(0,nonchiral))-[o(2,nil)~],
h(6,1,(0,nonchiral))-[c(4,down)~],
h(7,1,(0,nonchiral))-[o(3,nil)~],
h(8,1,(0,nonchiral))-[c(3,down)~],
h(9,1,(0,nonchiral))-[o(4,nil)~],
h(10,1,(0,nonchiral))-[c(2,down)~],
h(11,1,(0,nonchiral))-[c(2,up)~],
o(1,16,(0,nonchiral))-[h(1,nil)~,c(1,up)~],
o(2,16,(0,nonchiral))-[h(5,nil)~,c(5,down)~],
o(3,16,(0,nonchiral))-[h(7,nil)~,c(4,up)~],
o(4,16,(0,nonchiral))-[h(9,nil)~,c(3,up)~],
o(5,16,(-5.0E-01,nonchiral))-[c(7,nil)?],
o(6,16,(-5.0E-01,nonchiral))-[c(7,nil)?]

The Terminals for all the Config Rules are in Prolog Definite Clause Grammar (DCG) form.They can be checked in the Manual here.

The compound's PDB file can be seen here.

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