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ACD/Labs Blog

Mikhail Elyashberg
Chen et al have been looking for novel secondary metabolites from Trichoderma gamsii, a plant endophytic fungus. As a result of this a new polyketide trichoderpyrone (molecular formula C15H17NO5), containing a unique cyclopentenone−pyrone hybrid skeleton was isolated and its structure was determined by detailed analysis of NMR data.

Arvin Moser
Originally published in 2008, the underlying essence of a structure elucidation process is to structurally distinguish an unknown from a set of possible isomers. This is evident by the number of possible isomers for a given molecular formula. The chart below divides isomers into three groups: Structural/Constitutional/Regio, Spin and Stereo/Spatial isomers. Wikipedia links are included...

Sanji Bhal
Andrew Anderson and Graham McGibbon sat down with Jack Rudd, senior editor at Technology Networks, to discuss the issue of data heterogeneity as well as some of the other challenges associated with modern labs and businesses. While there seems to be a general appreciation of the problems related to Big Data, it has become clear that the complications caused by data heterogeneity—or the different types and/or compositions of data—are often overlooked.

Mikhail Elyashberg
Song et al investigated the chemical constituents of the fruit of S. incarnata. They isolated five novel spirocyclic compounds, spiroschincarins A−E, featuring a unique 1-oxaspiro[6.6]tridecane moiety. Their structures, with absolute configurations, were determined by extensive spectroscopic studies. The structure elucidation of spiroschincarin A (molecular formula C31H38O11) from NMR data was used for challenging ACD/Structure Elucidator.

Mikhail Elyashberg
After reverse-phase fractionation of Aspergillus sp., a new nitro depsi-tetrapeptide diketopiperazine, waspergillamide A (molecular formula C20H24N4O7), was isolated along with the known metabolites. The structure elucidation of it is described here.

Mikhail Elyashberg
Delicoferone A The fungi that colonize and reproduce in animal excrements are called Coprophilous fungi. They have specifically adapted to colonize in that environment, however, they can also be found on plants and soils when their spores are dispersed there. Jayanetti at co-workers [1] investigated cultures of such a fungus, the ex-type strain of Delitschia...

Mikhail Elyashberg
The fungus Phomopsis sp. TJ507A was recently analyzed by Hu and co-workers. Two functionalized ergostane-type steroids, phomopsterones A and B were isolated. Phomopsterone A (molecular formula C29H42O6) was chosen for challenging Structure Elucidator.

Mikhail Elyashberg
Y.-B. Zhang and co-workers reported four novel matrine-based alkaloids, sophalines A-D. Their structures were elucidated using spectroscopic methods and single-crystal X-ray diffraction. We used the Spectroscopic data for Sophaline C (molecular formula C21H26N2O2) to challenge Structure Elucidator.

Graham Mcgibbon
The familiar crop of characters—Spock, Kirk, Uhura, McCoy, Sulu, Scotty, and Checkov—are understandably portrayed by different actors in the 2016 movie than in the origins of the STAR TREK franchise. Science fiction like this offers a view of the future imagined from past and present experience and it made me consider where data science is going, whether boldly or otherwise, and also, where it came from.

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