Carotenoids obi
All carotenoids     All organisms     All pathways     All reactions     Feedback
Carotenoids DB          Carotenoids DB: CA01172   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible biosynthetic routes of this carotenoid   ]
Entry
CA01172                                                            
Classification
Carotenoid Name
4-oxo-β-ionone
IUPAC name 9-Apo-9,10-dihydro-beta-caroten-4,9-dione
Formula
C13H18O2
Molecular Weight 
206.274 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 
    4 including two ketones
    Number of
    conjugated multiple bonds 
    4 including two ketones
    Isomers 
  • Constitutional isomer: CA01179
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.677
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.182
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    34.140 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

       Searching other references with Google Scholar or searching the colour of this carotenoid by Google image search