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SciDex: The Ultimate Natural Compound Identifier

AntiBase 2007 on SciDex offers a comprehensive database for organic chemists, biochemists, pharmaceutical chemists, microbiologists, and spectroscopists in various industries and faculties. Access descriptive, physico-chemical, spectroscopic, and biological data of 33,557 compounds. Search by registration numbers, structures, compounds, and properties. Easily identify, draw, and analyze compounds using the SciDex Editor. Utilize advanced search functions for compound identification and substructure analysis. Learn more at www.lci-publisher.com/scidex.html.

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SciDex: The Ultimate Natural Compound Identifier

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  1. AntiBase 2007 The Natural Compound Identifier on SciDex(*) (*) More about SciDex: http://www.lci-publisher.com/scidex.html

  2. Target Groups • Organic chemists • Biochemists • Pharmaceutical chemists • Microbiologists • Spectroscopists in pharmaceutical, chemical and biotechnological companies and faculties

  3. One of the 33557 Database Records in AntiBase 2007 Descriptive data Physico-chemical data Spectroscopic data Biological data Source Literature Chemical Structure

  4. There are Searches for • Registration Numbers • Structures • Compounds • Properties Searches

  5. Search for a CAS-No… …results in the corresponding compound Search for Registration Number

  6. Search for a Chemical Structure Example: What Cephalosporin Derivatives are described in AntiBase 2007?

  7. Draw your structure with the Scidex Editor or… …draw it with your own editor and copy/paste it or…

  8. …upload it from your desktop in a standard format such as Molfile

  9. A substructure search is initiated by default. A search for identity has to be indicated at the “exact” box

  10. The result is 35 Cephalosporin Derivatives, 3 are displayed

  11. Search for a Compound Example: Search for all compounds with “phenoxy” in the name AND a molecular mass of 300

  12. Search for all compounds with “phenoxy” in the name AND a molecular mass of 300 (+-0.5) One compound fulfils this condition Search for a Compound

  13. Combined Substructure/ Property Search Example: Identify all compounds in AntiBase which include the Tetrahydroxy-Antraquinone substructure AND origin from Aspergillus Versicolor

  14. Keep the result list Step 1: search for tetrahydroxy antraquinone Result: 74 compounds include the substructure

  15. Keep the result list Step 2: search for the source aspergillus versicolor Result: 67 compounds origin from this source

  16. The stored sets are displayed in Window/Window List The logical AND has been chosen The sets can be combined with Search/Combine Lists

  17. The resulting list contains 17 compounds including the query substructure and the given source

  18. Combined Property Search Example: the molecular mass of a natural compound has been identified with CI/MS: 300 amuThe CNMR spectrum shows a low field resonance at 208 ppm and the UV spectrum a maximum at 228 nmIs this a known natural compound?

  19. 385 hits 114 hits 101 hits CNMR 180 MW 300 UV 228

  20. If you require any further information on Wiley Data Collections, please go to: www.wiley-vch.de/stmdata

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