Pages

Saturday, September 17, 2011

InChIKey collision: the DIY copy/pastables

About two weeks ago, the ChemConnector blog reported an InChIKey collosion detected by Prof. Goodman. Unlike the previous collision, this one was based solely on the graph and not on stereochemistry. The two molecules both have the InChIKey OCPAUTFLLNMYSX-UHFFFAOYSA-N:


The compounds are really different, the molecular formulas are C50H102O and C57H114O respectively. The SMILESes are OC(C)C(C)CC(C)C(C)CCC(C)C(C)CCCC(C)C(C)CC(C)C(C)CCCC(C)C(C)CCC(C)C(C)CC(C)CCCCCCC and O=C(C)CC(C)C(C)CCC(C)CCC(C)C(C)C(C)C(C)C(C)C(C)C(C)C(C)CC(C)C(C)C(C)CC(C)C(C)C(C)CCCCC(C)C(C)CC(C)C(C)C.The IUPAC names are useful to have as copy/pastables too (e.g. with the OPSIN-based 'Molecule from IUPAC name'-wizard in Bioclipse 2.5, which has been updated to the latest OPSIN version this week): 3,5,6,9,10,14,15,17,18,22,23,26,27,29-tetradecamethylhexatriacontan-2-ol and 4,5,8,11,12,13,14,15,16,17,18,20,21,22,24,25,26,31,32,34,35-henicosamethylhexatriacontan-2-one.

I am adding these structures to the pharmbio.org course book and the matching Bioclipse plugin this weekend.