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The chemical composition of grape berries is varietal dependent and influenced by the environment and viticulture practices. In Muscat grapes, phenolic compounds play a significant role in the organoleptic property of the wine. In the present study, we investigated the chemical diversity of berries in a Muscat collection. Metabolite profiling was performed on 18 Moscato bianco clones and 43 different red and white grape varieties of Muscat using ultra-performance liquid chromatography-quadrupole time of flight-mass spectrometry (UPLC-QTOF-MS/MS) coupled with SNP genotyping. Principle component analysis and hierarchical clustering showed a separation of the genotypes into six main groups, three red and three white. Anthocyanins mainly explained the variance between the different groups. Additionally, within the white varieties mainly flavonols and flavanols contributed to the chemical diversity identified. A genotype-specific rootstock effect was identified when separately analyzing the skin of the clones, and it was attributed mainly to resveratrol, quercetin 3-O-galactoside, citrate and malate. The metabolite profile of the varieties investigated reveals the chemical diversity existing among different groups of Muscat genotypes. The distribution pattern of metabolites among the groups dictates the abundance of precursors and intermediate metabolite classes, which contribute to the organoleptic properties of Muscat berries.
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http://dx.doi.org/10.1016/j.plaphy.2014.11.006 | DOI Listing |
J Chem Inf Model
September 2025
United States Environmental Protection Agency, Center for Computational Toxicology and Exposure, 109 TW Alexander Dr., Research Triangle Park, North Carolina 27711, United States.
To assess environmental fate, transport, and exposure for PFAS (per- and polyfluoroalkyl substances), predictive models are needed to fill experimental data gaps for physicochemical properties. In this work, quantitative structure-property relationship (QSPR) models for octanol-water partition coefficient, water solubility, vapor pressure, boiling point, melting point, and Henry's law constant are presented. Over 200,000 experimental property value records were extracted from publicly available data sources.
View Article and Find Full Text PDFJ Org Chem
September 2025
Ural Federal University Named After the First President of Russia B. N. Yeltsin, Mira Str. 19, Ekaterinburg 620062, Russia.
Azolo[1,5-]pyrimidines (APs) are widely recognized as challenging scaffolds for diverse applications in both medicinal chemistry and materials science. Owing to their high potential, active research is focused on developing new derivatives through the derivatization and functionalization of their molecular structure. Herein, we report an unusual transformation in the AP series initiated by a hydroperoxide anion.
View Article and Find Full Text PDFChem Biodivers
September 2025
Department of Chemistry, Govt. Raza P.G. College, Rampur, India.
Parasitic diseases continue to be a major public health burden, particularly in low- and middle-income countries. With the emergence of drug-resistant strains and limitations of current therapies, there is a growing interest in natural products as alternative treatment options. Coumarins, a diverse class of plant-derived secondary metabolites, have shown significant potential as antiparasitic agents.
View Article and Find Full Text PDFJ Am Chem Soc
September 2025
Department of Chemistry and the Hong Kong Branch of Chinese National Engineering Research Centre for Tissue Restoration & Reconstruction, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong SAR 999077, China.
Described here is an efficient protocol for intermolecular [2 + 2] cycloaddition of unactivated and unsymmetrical allenes and alkynes with unusual regioselectivity, counterintuitively favoring the most hindered isomer. CpRu(MeCN)PF served as a uniquely effective catalyst, providing diverse 3-alkylidenecyclobutenes with a broad scope and good functional group compatibility. Both experiments and DFT studies provided important insights into the mechanism, particularly the unusual regioselectivity.
View Article and Find Full Text PDFACS Macro Lett
September 2025
School of Chemistry, University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom.
Polyesters are a widely used class of biomaterials thanks to their (bio)degradability and tunable thermomechanical properties. Introducing dynamic disulfide bonds into their backbone enables them to be degraded through different routes and also imparts self-healing properties. However, while numerous polymerization protocols exist with which to introduce disulfide bonds into linear polymers, these methods lack the versatility needed to produce materials with diverse thermomechanical properties.
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