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Carotenoids DB          Carotenoids DB: CA01171   
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Entry
CA01171                                                            
Classification
Carotenoid Name
Megastigma-5,8-dien-4-one
IUPAC name 10-Apo-8,9-didehydro-7,8,9,10-tetrahydro-19-nor-beta-caroten-3-one
Formula
C13H20O
Molecular Weight 
192.29 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Important constituents of tobacco flavor (Ref.623).
    • Number of
    conjugated double bonds 
    2 including one ketone
    Number of
    conjugated multiple bonds 
    2 including one ketone
    Isomers 
  • Constitutional isomer: CA01013, CA01076, CA00803, CA01177, CA00864, CA01164
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    3.345
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.176
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Nicotiana tabacum (Ref.623) - Land plant: common tobacco (Streptophyta - Solanaceae)
    References
  • Ref.623: Peter Winterhalter and Russell Rouseff, ”Carotenoid-Derived Aroma Compounds: An Introduction”, ACS Symposium Series; American Chemical Society: Washington, DC, 2001., doi: 10.1021/bk-2002-0802.ch001.
    • CAS

    Links to other DB

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