Question

Is there any software tool that can automatically extract SMILES of fatty acid legs of phospholipids if the SMILES of the parent lipid is given? Or any tool that can do it in InChI ?

Any advice will be really appreciated.

Answer 1

Yes, there are software tools that can automatically extract SMILES of fatty acid legs of phospholipids based on the parent lipid SMILES. These tools include LipidMapSMILES and the PubChem Power User Gateway. InChI software can also be used to generate InChI strings for the fatty acid legs.

Step-by-step explanation:

Yes, there are software tools that can automatically extract SMILES of fatty acid legs of phospholipids if the SMILES of the parent lipid is given. One such tool is the LipidMapSMILES tool, which is available as part of the LipidMaps software suite. This tool can generate SMILES strings for various types of lipids, including phospholipids, based on the lipid name or structure. Another tool is the PubChem Power User Gateway, which allows you to search for compounds and obtain their SMILES representation.

As for InChI representation of the fatty acid legs of phospholipids, the InChI software itself can be used to generate InChI strings for lipids. InChI is a widely used standard for representing chemical structures and can be used to encode the structure of phospholipids and their fatty acid legs.

When using these tools, it's important to input the correct parent lipid SMILES or structure to obtain the accurate SMILES or InChI representation of the fatty acid legs.