Question: map lipid chemical formula to KEGG pathways
1
gravatar for TriS
2.6 years ago by
TriS3.8k
United States, Buffalo
TriS3.8k wrote:

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!

kegg checmical formula • 893 views
ADD COMMENTlink modified 2.6 years ago by wdiwdi380 • written 2.6 years ago by TriS3.8k

How did you solve this problem´╝č

ADD REPLYlink written 4 months ago by byy18890
0
gravatar for wdiwdi
2.6 years ago by
wdiwdi380
Germany
wdiwdi380 wrote:

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.

ADD COMMENTlink written 2.6 years ago by wdiwdi380
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