sphingosine

Config Rule :

% sphingosine


config(sphingosine,[
        chain([
                hydroxymethyl,
                car(2,hyd&&amino),
                car(3,hyd&&hydroxyl),
                car(4,hyd)~~,
                car(5,hyd),
                num(methandiyl,12),
                methyl]),
        trans(car(3),car(6),bond(car(4),car(5)))]).

Smiles String :

[C@2H2]([OH])[C@2H]([C@2H](\[CH]=[CH]\[C@2H2][C@2H2][C@2H2][C@2H2][C@2H2][C@2H2_
][C@2H2][C@2H2][C@2H2][C@2H2][C@2H2][C@2H2][CH3])[OH])[NH3+]

sphingosine

Fischer Diagram :

Terminal :

% sphingosine

c(1,12,(0,nonchiral))-[o(1,left)~,h(1,right)~,h(2,up)~,c(2,down)~],
c(2,12,(0,chiral))-[h(4,left)~,n(1,right)~,c(1,up)~,c(3,down)~],
c(3,12,(0,chiral))-[h(8,left)~,o(2,right)~,c(2,up)~,c(4,(down,isomeric(down)))~],
c(4,12,(0,nonchiral))-[h(10,(nil,isomeric(down)))~,c(3,(up,isomeric(up)))~,c(5,trans)~~],
c(5,12,(0,nonchiral))-[c(6,(right,isomeric(down)))~,h(11,(nil,isomeric(up)))~,c(4,trans)~~],
c(6,12,(0,nonchiral))-[c(5,(left,isomeric(up)))~,c(7,right)~,h(13,up)~,h(12,down)~],
c(7,12,(0,nonchiral))-[c(6,left)~,c(8,right)~,h(15,up)~,h(14,down)~],
c(8,12,(0,nonchiral))-[c(7,left)~,c(9,right)~,h(17,up)~,h(16,down)~],
c(9,12,(0,nonchiral))-[c(8,left)~,c(10,right)~,h(19,up)~,h(18,down)~],
c(10,12,(0,nonchiral))-[c(9,left)~,c(11,right)~,h(21,up)~,h(20,down)~],
c(11,12,(0,nonchiral))-[c(10,left)~,c(12,right)~,h(23,up)~,h(22,down)~],
c(12,12,(0,nonchiral))-[c(11,left)~,c(13,right)~,h(25,up)~,h(24,down)~],
c(13,12,(0,nonchiral))-[c(12,left)~,c(14,right)~,h(27,up)~,h(26,down)~],
c(14,12,(0,nonchiral))-[c(13,left)~,c(15,right)~,h(29,up)~,h(28,down)~],
c(15,12,(0,nonchiral))-[c(14,left)~,c(16,right)~,h(31,up)~,h(30,down)~],
c(16,12,(0,nonchiral))-[c(15,left)~,c(17,right)~,h(33,up)~,h(32,down)~],
c(17,12,(0,nonchiral))-[c(16,left)~,c(18,right)~,h(35,up)~,h(34,down)~],
c(18,12,(0,nonchiral))-[c(17,left)~,h(36,right)~,h(38,up)~,h(37,down)~],
h(1,1,(0,nonchiral))-[c(1,left)~],
h(2,1,(0,nonchiral))-[c(1,down)~],
h(3,1,(0,nonchiral))-[o(1,nil)~],
h(4,1,(0,nonchiral))-[c(2,right)~],
h(5,1,(0,nonchiral))-[n(1,left)~],
h(6,1,(0,nonchiral))-[n(1,down)~],
h(7,1,(0,nonchiral))-[n(1,up)~],
h(8,1,(0,nonchiral))-[c(3,right)~],
h(9,1,(0,nonchiral))-[o(2,nil)~],
h(10,1,(0,nonchiral))-[c(4,(nil,isomeric(up)))~],
h(11,1,(0,nonchiral))-[c(5,(nil,isomeric(down)))~],
h(12,1,(0,nonchiral))-[c(6,up)~],
h(13,1,(0,nonchiral))-[c(6,down)~],
h(14,1,(0,nonchiral))-[c(7,up)~],
h(15,1,(0,nonchiral))-[c(7,down)~],
h(16,1,(0,nonchiral))-[c(8,up)~],
h(17,1,(0,nonchiral))-[c(8,down)~],
h(18,1,(0,nonchiral))-[c(9,up)~],
h(19,1,(0,nonchiral))-[c(9,down)~],
h(20,1,(0,nonchiral))-[c(10,up)~],
h(21,1,(0,nonchiral))-[c(10,down)~],
h(22,1,(0,nonchiral))-[c(11,up)~],
h(23,1,(0,nonchiral))-[c(11,down)~],
h(24,1,(0,nonchiral))-[c(12,up)~],
h(25,1,(0,nonchiral))-[c(12,down)~],
h(26,1,(0,nonchiral))-[c(13,up)~],
h(27,1,(0,nonchiral))-[c(13,down)~],
h(28,1,(0,nonchiral))-[c(14,up)~],
h(29,1,(0,nonchiral))-[c(14,down)~],
h(30,1,(0,nonchiral))-[c(15,up)~],
h(31,1,(0,nonchiral))-[c(15,down)~],
h(32,1,(0,nonchiral))-[c(16,up)~],
h(33,1,(0,nonchiral))-[c(16,down)~],
h(34,1,(0,nonchiral))-[c(17,up)~],
h(35,1,(0,nonchiral))-[c(17,down)~],
h(36,1,(0,nonchiral))-[c(18,left)~],
h(37,1,(0,nonchiral))-[c(18,up)~],
h(38,1,(0,nonchiral))-[c(18,down)~],
n(1,14,(1,nonchiral))-[c(2,left)~,h(5,right)~,h(6,up)~,h(7,down)~],
o(1,16,(0,nonchiral))-[h(3,nil)~,c(1,right)~],
o(2,16,(0,nonchiral))-[c(3,left)~,h(9,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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