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ACD/Labs Blog

Mikhail Elyashberg
Philip Williams and co-workers isolated a new cytotoxic peptide, Tasiamide B (molecular formula C50H74N8O12) containing the unusual amino acid-derived residue 4-amino-3-hydroxy-5-phenylpentanoic acid. The structure of the peptide was determined through a combination of 2D NMR experiments and HPLC analysis of degradation products. The experimental data was submitted to the Structure Elucidator Challenge to determine if the software could propose the same structure.

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.