ChemSpider Blog

I’ll be talking at the 6th Joint Sheffield Conference on Cheminformatics in July on Validation and Standardization of Molecular Structures in General and Sugars in Particular. This is a taster.

Sugars in Particular

One of the big problems with chemical structure algorithms is that they can’t, in general, cope with the ways that chemists are accustomed to drawing sugar molecules. They will lose the stereochemistry around the sugar ring, collapsing D-glucose, say, on to L-glucose, not to mention allose, altrose, gulose and all the others.

(ChemDraw, I should note, can interpret chair stereo properly, but it is very much an exception.)

The first step in determining correct stereochemistry for a chair atom is recognizing a chair hexagon. That is the subject of this post.

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Do you know about Natural Product Updates?

Natural Product Updates (NPU) gives you the molecules involved in key developments in natural product chemistry. Thanks to our work in interpreting what chemists mean, not just what chemists draw, ChemSpider now links to NPU’s data for 13800 natural products since 2005, of which 7800 are brand new to ChemSpider.

Where ChemSpider has information on a compound in NPU you will see the image above, as in, for example, calothrixin B. This is a link to NPU page on the RSC Publishing Platform.

Soon we’ll be integrating more of our graphical databases into ChemSpider. Watch this space!