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ACDLabs
Spiroketals organize small molecule structures into well-defined, three-dimensional configurations that make them good ligands of proteins. We recently discovered a tandem cycloisomerization-dimerization reaction of alkynyl hemiketals that delivered polycyclic, enol-ether-containing spiroketals. Here we describe rearrangements of those compounds, triggered by epoxidation of their enol ethers that completely remodel their structures, essentially turning them “inside out”....

Sherry Myles
A New Resource for Structure Elucidation Education Toronto, Canada (June 3, 2015)—In conjunction with the publication of “Computer-Based Structure Elucidation from Spectral Data”, a new book written by Mikhail Elyashberg and Antony Williams and published by Springer, ACD/Labs has released a new Structure Elucidation Tutorial software package, free for educational use. Intended as a companion...

ACDLabs
Melanodiol 4”-O-protocatechuate (1) and melanodiol (2) represent novel flavonoid derivatives isolated from a botanical dietary supplement ingredient, dried black chokeberry (Aronia melanocarpa) fruit juice. These noncrystalline compounds possess an unprecedented fused pentacyclic core with two contiguous hemiketals. Due to having significant hydrogen deficiency indices, their structures were determined using computer-assisted structure elucidation software. The in...

ACDLabs
Here, the authors introduce readers to solving molecular structure elucidation problems using the expert system ACD/Structure Elucidator. They explain in detail the concepts of the Computer-Assisted Structure Elucidation (CASE) approach and point out the crucial role of understanding the axiomatic nature of the data used to deduce the structure. Aspects covered include the main blocks...

Sherry Myles
Streamlining Analytical Data Interpretations at the University of Angers Angers, France (May 19, 2015)—The Plant & Environmental research division at the University of Angers houses a wide group of research teams working at the cutting edge of their respective fields. Recently the Naturally Occurring Substances and Structural Analogues (SONAS) group added ACD/NMR Workbook Suite, ACD/MS...

ACDLabs
Performance of several library search algorithms (against EI mass spectral databases) implemented in commercial software products (ACD/SpecDB, ChemStation, GC/MS Solution, and MS Search) was estimated. Test set contained 1000 mass spectra, which were randomly selected from NIST’08 (RepLib) mass spectral database. It was shown that composite (also known as identity) algorithm implemented in ms search...

Sherry Myles
Building an Analytical Knowledge Management System at the Faculty of Pharmacy of the University of Strasbourg Strasbourg, France (March 18, 2015)—At the Faculty of Pharmacy of the University of Strasbourg houses (France) a diverse group of research teams work at the interface between chemistry and biology. Recently the “Plateforme d’Analyse Chimique de Strasbourg Illkirch” (PACSI)...

Sherry Myles
Web-based interface and new Spectrus Portal technology provides vendor neutral, multi-technique results from analytical experiments to laboratory chemists New Orleans, LA, PITTCON (March 9, 2015)—Answering the growing end-user and IT demand for interface simplicity and seamless deployment, informatics provider ACD/Labs announced a new web-enabled ACD/Spectrus Portal to extend its ACD/Spectrus analytical and chemical laboratory intelligence...

Sherry Myles
The European Bioinformatics Institute (EMBL-EBI) has released version 20 of ChEMBL, the database of compound bioactivity data and drug targets. ChEMBL now incorporates the Hierarchical Editing Language for Macromolecules (HELM), the macromolecular representation standard recently released by the Pistoia Alliance.   Wilmington, DE, USA (February 3, 2015)—The European Bioinformatics Institute (EMBL-EBI) has released version 20...