Skip to main content

Posts

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  W orld W ide M olecular M atrix) 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!).