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Entry
CA01066                                                            

Classification
Carotenoid Name
Tectoionols A;
(9S)-4-oxo-7,8-dihydro-β-ionol
IUPAC name (3S,5R,6S)-9-Apo-6,9-epoxy-5,6,7,8-tetrahydro-beta-caroten-3,5-diol
Formula
C13H24O3
Molecular Weight 
228.322 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
  • Constitutional isomer: CA01121
  • InChI
    InChI=1S/C13H24O3/c1-9-5-6-13(16-9)11(2,3)7-10(14)8-12(13,4)15/h9-10,14-15H,5-8H2,1-4H3/t9-,10-,12-,13+/m1/s1
    InChIKey
    FVXKPFUGZQUEDM-WFFHOREQSA-N
    Canonical SMILES
    O[C@@H]1CC(C)(C)[C@]2([C@](C1)(C)O)CCC(O2)C
    XLogP
    1.646
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.250
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    49.690 Å2
    Source organisms
    Tectona grandis (Ref.469) - Land plant: Teak
    Phormidium sp. (Ref.532) - Cyanobacteria
    References
  • Ref.469 : Francisco A. Macíasa, Rodney Lacreta, Rosa M. Varelaa, Clara Nogueirasb, Jose M.G. Molinillo, Phytochemistry, Volume 69, Issue 15, November 2008, Pages 2708–2715, "Bioactive apocarotenoids from Tectona grandis".
  • Ref.532 : C. Höckelmann andF. Jüttner, Flavour and Fragrance Journal, Volume 20, Issue 4, pages 387–394, July/August 2005, "Off-flavours in water: hydroxyketones and β-ionone derivatives as new odour compounds of freshwater cyanobacteria".
  • CAS

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