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Entry
CA01071                                                            

Classification
Carotenoid Name

IUPAC name (9S)-9-Apo-7,8-dihydro-9-hydroxy-beta-caroten-4-one
Formula
C13H22O2
Molecular Weight 
210.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An allelochemical (Ref.469).
  • Number of
    conjugated double bonds 
    2
    Number of
    conjugated multiple bonds 
    2
    Isomers 
  • Constitutional isomer: CA01069, CA01115, CA00862, CA01175
  • InChI
    InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3/t9-/m0/s1
    InChIKey
    KNHUHSLRIKTCIY-VIFPVBQESA-N
    Canonical SMILES
    C[C@@H](CCC1=C(C)C(=O)CCC1(C)C)O
    XLogP
    1.693
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.162
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    37.300 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

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