Soap-like compound as SMART

Hi,


I wonder how I can define soap-like compounds using a SMARTS representation.


Kind regards,


Alex

Hi,





You mean SMARTS definition of sodium or potassium salts of fatty acids?


I would suggest something like:

Code:

[Na,K;+].[O-]C(=O)CCC

The definition of fatty acid in SMARTS is quite a good question,


as we need long aliphatic chain (longer than 4 carbon atoms).


I would suggest to increase the aliphatic chain size (the number of C atoms in the above example) up to 6.

Code:

[Na,K;+].[O-]C(=O)CCCCCC

Andras