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Related Concept Videos

Newman Projections02:06

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Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
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Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
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Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines. While...
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VSEPR Theory02:37

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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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Hand Controlled Manipulation of Single Molecules via a Scanning Probe Microscope with a 3D Virtual Reality Interface
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The Face of a Molecule.

William H Gerwick1

  • 1Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography and Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego , La Jolla, California 92093, United States.

Journal of Natural Products
|September 9, 2017
PubMed
Summary

Advanced mass spectrometry and NMR spectroscopy techniques, including MALDI-MS and MS/MS-based Molecular Networks (GNPS), enable rapid natural product discovery. Algorithmic tools like SMART aid in classifying new molecules, offering insights into the "face of a molecule".

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Area of Science:

  • Natural Product Chemistry
  • Analytical Chemistry
  • Computational Chemistry

Background:

  • Technological advancements in mass spectrometry (MS) and Nuclear Magnetic Resonance (NMR) spectroscopy facilitate natural product mixture profiling.
  • Interrogating natural product metabolomes provides insights into unique chemical constituents.

Purpose of the Study:

  • To illustrate novel methods for natural product identification and characterization.
  • To showcase the utility of advanced analytical techniques in natural product research.

Main Methods:

  • Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) with heavy-isotope-labeled precursors for metabolome interrogation.
  • MS/MS-based Molecular Networks using the Global Natural Products Social (GNPS) platform for dereplication and discovery.
  • Development and application of the Small Molecule Accurate Recognition Technology (SMART) tool, utilizing convolutional neural networks for NMR spectra classification.

Main Results:

  • Detection, isolation, and characterization of cryptomaldamide using MALDI-MS.
  • Characterization of columbamides through genome-driven natural products discovery linked with MS/MS-based Molecular Networks.
  • Discovery and rapid classification of new peptides from marine cyanobacteria as viequeamides using the SMART tool.

Conclusions:

  • These methods offer powerful approaches to analyze the "face of a molecule", providing valuable insights into chemical identity.
  • Advanced analytical and computational tools accelerate the discovery and characterization of novel natural products.