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Entry
CA01072                                                            

Classification
Carotenoid Name

IUPAC name (5S)-8-Apo-5,8-epoxy-beta-caroten-3,9-dione
Formula
C11H14O3
Molecular Weight 
194.222 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    2 including one lactone (2 in total)
    Number of
    conjugated multiple bonds 
    2 including one lactone (2 in total)
    Isomers 
    InChI
    InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3/t11-/m1/s1
    InChIKey
    DJSMGUVSIWKZJW-LLVKDONJSA-N
    Canonical SMILES
    O=C1C=C2[C@@](O1)(C)CC(=O)CC2(C)C
    XLogP
    0.543
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.321
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    43.370 Å2
    Source organisms
    Tectona grandis (Ref.469) - Land plant: Teak
    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".
  • CAS

    Links to other DB

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