I have a list of chemical formulas for lipids that read like:
C18H30O2
C18H34O2
C18H36O2 etc...
and I would like to map them on KEGG pathways to see which enzymes regulates them.
now...if I go to KEGG LIGAND (http://www.kegg.jp/kegg/ligand.html) and use the "Search Compund" specifying "formula" (i.e. C18H30O2) I do obtain a result, which includes i..e the linoleic acid metabolism pathway.
now...that's great for one chemical formula...I have hundreds...any suggestions on how to do this as batch search?
thanks!
1 answer
This kind of Hill formulas are absolutely unsuited to identify a specific compound. They can (and usually do) match many, often structurally very different, molecules. If you run a manual search, you can probably find the right match among many (using your un-encoded extra knowledge about the structure you are looking for), but doing this automatically is impossible.
Log in to answer this question.
-
How map hundreds of chemical formulae to KEGG pathways simultaneously
written by byy1889 •
-
parsing kegg page
written by Quak
-
Simple questions on using KEGG as end user
written by fr
How did you solve this problem？