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ACD/Labs Blog

Liao et al isolated and elucidated the structure of a new natural product named as Asperjinone (molecular formula C22H20O6). Our analysis using ACD/Structure Elucidator resulted in the revision of the structure. The story of the structure revision is described in the Journal of Natural Products.

Ohlendorf and co-workers describe isolation and structure elucidation of Geranylphenazinediol (molecular formula C22H24N2O2), a phenazinediol substituted with an isoprenoid side chain. We used ACD/Structure Elucidator to elucidate structure of this new natural product using only its NMR spectroscopic data.

Plaza et al [1] isolated two new unusual depsipeptides, aetheramides A and B. Here we will discuss the computer-assisted structure elucidation (CASE) of aetheramide B (molecular formula C41H54N2O9) using ACD/Structure Elucidator.

El Aouad at al isolated a new naphthopyrone (structure 1) named Lasionectrin (molecular formula C19H20O6) with antiplasmodial properties from fermentation broths of a Lasionectria species. The article constitutes the first account on the isolation of a natural product from fungi of this genus.

M. Cao and co-workers described the isolation and structure elucidation of 10 new alkaloids belonging to the Daphniphyllum alkaloids family. The spectral data presented for one of the compounds, Daphmacromine A (molecular formula C25H37NO5), were used to challenge ACD/Structure Elucidator.

Wang et al isolated a novel alkaloid lycojaponicumin (molecular formula C16H21NO4) from the alkaloidal extract in a trace amount, with a unique 5/5/5/5/6 pentacyclic ring system including two fused tetrahydroisoxazole rings. The structure was elucidated by spectroscopic methods and X-ray diffraction analysis.

A recent article highlighted the isolation and structure elucidation of a new natural product Psychotripine (molecular formula C33H34N6), which exhibited a complex carbon skeleton comprised of 11 rings. We attempted the Computer-Assisted Structure Elucidation (CASE) of Psychotriptine using only the original limited and incomplete NMR data gathered from the original publication

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.

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.

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).