antibase 2007 the natural compound identifier (*) more about scidex: on scidex(*)
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AntiBase 2007The Natural Compound
Identifier
(*) More about SciDex: http://www.lci-publisher.com/scidex.html
on SciDex(*)
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Target Groups
• Organic chemists• Biochemists• Pharmaceutical chemists• Microbiologists• Spectroscopists
in pharmaceutical, chemical and biotechnological companies and faculties
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One of the 33557 Database Records in AntiBase 2007
Chemical StructureDescriptive data
Physico-chemical dataSpectroscopic data
Biological dataSource
Literature
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Searches
There are Searches for
•Registration Numbers•Structures•Compounds•Properties
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Search for a CAS-No…
…results in the corresponding
compound
Search for Registration Number
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Search for a Chemical Structure
Example: What Cephalosporin Derivatives are described in AntiBase 2007?
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Draw your structure with the Scidex Editor or…
…draw it with your own editor and copy/paste it
or…
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…upload it from your desktop in a standard format such as Molfile
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A substructure search is initiated by default. A search for identity has to be indicated at the “exact” box
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The result is 35 Cephalosporin Derivatives, 3 are displayed
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Search for a Compound
Example: Search for all compounds with “phenoxy” in the name AND a molecular mass of 300
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Search for a Compound
Search for all compounds with “phenoxy” in the name AND a molecular mass of 300 (+-0.5)
One compound fulfils this condition
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Combined Substructure/ Property Search
Example: Identify all compounds in AntiBase whichinclude the Tetrahydroxy-Antraquinone substructureAND origin from Aspergillus Versicolor
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Step 1: search for tetrahydroxy antraquinoneResult: 74 compounds include the substructure
Keep the result list
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Step 2: search for the source aspergillus versicolorResult: 67 compounds origin from this source
Keep the result list
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The stored sets are displayed in Window/Window List
The sets can be combined with Search/Combine Lists
The logical AND has been chosen
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The resulting list contains 17 compounds including the query substructure and the given source
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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 nm
Is this a known natural compound?
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CNMR 180
385 hits
MW 300
114 hits
UV 228
101 hits
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