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Showing posts from January, 2014

InChI and InChIKey Metadata in Cambridge DSpace Repository (WWMM)

At the end of last year, I updated the metadata on some 175,000 or so items in the Cambridge DSpace repository. These were molecules that made up a copy of the 'WWMM' (the World Wide Molecular Matrix) and they had old 'IChI' identifiers rather than the newer InChI and InChIKey identifiers.
So now - after this update - you can use a search engine to google … er, search for compounds by their InChIKey. For example:
YMSFBKYTOUKHOI-UHFFFAOYSA-N gives just two results, one of which is from PubChem, and the other is Cambridge Repository. Hilariously, the image from PubChem is this:

when the formula is C32H60N4O4. I assume that the connectors in this cycle are just alkane chains, but the layout fails for this kind of 'cyclic lipid peptide' (or whatever it is called!).