The IUPAC International Chemical Identifier

Dear all,

I found inevitable to post about this paper. Though I know that for some of you this will not change a thing in the research project, the paper reports a big change for the ones o work more close with metabolism.
The representation of chemical compounds has been a big issue for Chemists and Biologists. Biologists in particular have found an increasing difficulty dealing with the amount of metabolites as metabolic networks grow in complexity (see link).

In order to explain this issue I will give you a small example. Go to KEGG database and do a search for glucose. This does not seem strange because glucose can assume different forms and so different names, but just take a careful look in the second hit. Well, I know that grapes are sweet but not so sweet to have their own sugar. I am sure that this funny example does not represent a problem for Biochemists but imagine if you find in your database a compound with so many names that you decide to check this compound in other database like, let us say BioCyc. Ups... Now I am confused. What is really the name of the compound? Is this the same compound that I was looking for? Well, better days will come before I finish my accurate metabolic network with 500 metabolites.

Taking some of these problems in account, IUPAC launched in 2001 a project to develop a nomenclature for representing the chemical structure of organic molecules in a unique digital string. A test version of the International Chemical Identifier (InChI) was released in March 2002 and three years later the first version of the InChI software was released. In August 2006 an update version was released along with a validation protocol to check the validity of the output and we can start finding this nomenclature in numerous databases as NIH/NCI, NIH/PubChem, Thomsom/ISI and MDL/Elsevier, as well as search compounds with this nomenclature in Google.

This nomenclature is still in his infancy and let us see what changes it will bring in Chemistry and in Biology.

Lui­s Figueiredo


P.S. - Thanks for the tip Mr. Correia :P