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ACD/Labs Blog

Mikhail Elyashberg
Robert Capon and co-workers identified two new nematocidal depsipeptides, identified as phoriospongins A (molecular formula C52H82N11O15Cl) and B. The structures of the phoriospongins were determined by detailed spectroscopic analysis and comparison with the previously reported sponge depsipeptide cyclolithistide A. The experimental data was submitted to the Structure Elucidator Challenge to determine if the software could propose the same structure.

Mikhail Elyashberg
Botryococcus braunii is a colonial green microalga that is known for producing various types of hydrocarbons and other types of oils. In a 1998 publication, Okada and co-workers isolated and identified two new carotenoids in their efforts to better understand the relationship between colony color and hydrocarbon production, one of which was α-botryoxanthin A (molecular formula C74H112O2).

Mikhail Elyashberg
For more than a decade, ACD/Structure Elucidator has been used by industry and academic experts to help solve some of the toughest structure problems. Using data from various analytical techniques (NMR, MS, UV, and IR) Structure Elucidator can propose chemical structures that are consistent with ALL available analytical data.

Ryan Sasaki
In yesterday’s post I pointed you to an article that has become the most accessed article of all time in the Journal of Cheminformatics, co-authored by representatives of ACD/Labs. This article is a very comprehensive outline of the different approaches, developments, and successes of the development of CASE (Computer-Assisted Structure Elucidation) systems . I hope...

Arvin Moser
Structure elucidation is a skill learnt through years of practice. One of the best ways to learn is to learn by example. I feel that there is no better way to do this than mentoring through specific scenarios step-by-step. My intentions behind this blog are to offer a unique source for chemists who use a...

Arvin Moser
A previous blog described the Internet as a valuable tool in searching for previous work based on a molecular formula. In addition to searching the Internet “directly”, certain online sites can assist and facilitate the search process. Some of these sites are free while others have a fee. Be aware that the Internet is full...

Arvin Moser
Searching for unknowns across an internal library or database can serve as a major time saver. A more accessible database is the Internet. Many chemists and elucidators search the World Wide Web using a mass, a molecular formula or a fragment. Be aware that proprietary data sent over the Internet runs the risk of being...

Arvin Moser
In light of the posting by Oliver Fiehn’s group (http://fiehnlab.ucdavis.edu/projects/Seven_Golden_Rules/Ring-Double-Bonds/), I’ve decided to blog some compounds I’ve encountered in the lab. Using the 2nd formula from the previous blog (http://acdlabs.typepad.com/elucidation/2008/03/rings-double-bo.html), for some cases the RDBE calculation will work if the correct atom valence is known. Note: the nitrochloroform compound can be drawn more than one...