Archive for the ChemSpider Content Category

There are literally millions of chemical names, identifiers and registry numbers associated with the chemicals on ChemSpider.As I have blogged many times before there are efforts afoot to improve the quality of the data and this is actually going quite well. As part of our effort to improve the data we are allowing one of the identifiers associated with each of the structures to be declared the common name. When this is done then the common name is highlighted by drawing a box around it and moving it to the TOP of the list. One more step to help chemists know what a chemical is…

Paclitaxel Common Name

Over the past few months we have continued to add layers of curation and annotation to the records on the ChemSpider database. We have enabled direct data curation, the addition of spectral data and a beta version of new structure submission.

We have been spending a lot of time working on cleaning existing identifiers on the ChemSpider database. However, an obvious but lacking feature was the simple ability to add a new identifier to an existing record. So…it’s done now..

To add an identifier simply Login to the system and search on the structure of interest. if you know there is an identifier missing simply click on: Add Identifier. When you do so a box will open allowing you to add one or more identifiers (one per line please) as shown below.

Add Identifier

Unless you have curating permissions you will not see the check box to approve the identifier. That is left to the curators. Simply fill in the captcha, the two word confirmation box in place to keep spammers at bay, and the identifiers will be added to the list. You have just contributed to the list of chemical names on ChemSpider. Thank you!

The InChI Key has recently been released in a beta form (version 1.02) and is discussed in more detail over on the ChemSpider Blog. As of today these InChIs have been made searchable on the ChemSpider site and  our investigations have shown that there are no collisions between the InChI Keys – that is that there are no two keys which are the same but representing different structures. This is as to be expected based on other discussions.

The InChi and InChIKey for caffeine are shown below:
InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW

In trying to make access to information more intuitive for the users of ChemSpider we continue to add visual cues regarding what information is associated with a particular record on the database. If you see a nice colored spectrum under the ChemSpider ID it indicates, guess what, the association of spectral data as described previously.

So, look out for the icon below and click on it to go and review the spectra. And, if the compound you are examining doesn’t have associated spectra and you do…upload them and share with everyone!

Spectrum icon