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Table 2 Representative examples of the commands for generating virtual compound libraries for different lipid categories

From: Template-based combinatorial enumeration of virtual compound libraries for lipids

Command

Description

GLStrGen.pl “*(*:*/*:*/*:*)”

Enumerate all possible glycerolipid structures

GLStrGen.pl “*(*:2/*:*/*:*)”

Enumerate all possible glycerolipid structures containing 2 double bonds in sn1 chains

GLStrGen.pl “DG(*:2/*:1(9Z)/0:0)”

Enumerate all possible diglycerols structures containing 2 double bonds in sn1 chains and a specific double bond in sn2 chain

GPStrGen.pl “*(*:*(*)/*:*(*))”

Enumerate all possible glycerophospholipid structures

GPStrGen.pl “*(*- > 10 < 20:*/*+ > 16 < 24:*)”

Enumerate all possible glycerophospholipid structures containing sn1 chains with odd chain length > 10 and < 20, and sn2 chains with even chain length > 16 and < 24

GPStrGen.pl “PC(18:1(11E)/*:*)”

Enumerate all possible glycerophospholipid structures containing phosphocholine (PC) headgroup and a specific sn1 chain

CLStrGen.pl “*(1'-[*:*/*:*],3'-[*:*/*:*])”

Enumerate all possible cardiolipin structures

CLStrGen.pl “*(1'-[18:2(9Z,12Z)/*:*],3'-[*:*/*:*])”

Enumerate all possible cardiolipin structures containing a specific sn1 chain at 1' position

SPStrGen.pl “*(*:*/*:*)”

Enumerate all possible sphingolipid structures

SPStrGen.pl “*(*:*/0:0)”

Enumerate all possible sphingolipid structures without any N-acyl

SPStrGen.pl “*(*-:*/*:*)”

Enumerate all possible sphingolipid structures containing odd long chain base lengths

SPStrGen.pl “*(*+ > 18:*/0:0)”

Enumerate all possible sphingolipid structures containing long chain bases with even chain length > 18 and no N-acyl chain

  1. Additional file 1: Tables S5 to S8 show a comprehensive list of examples for generating virtual libraries for different lipid categories.