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Entry
CA01165                                                            

Classification
Carotenoid Name
Oxoedulan
IUPAC name 9-Apo-5,6-dihydro-6,7-didehydro-5,9-epoxy-carotene-3-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Wine and tobacco constituents (Ref.623).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
    InChI
    InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3
    InChIKey
    PYUYJSFTZPYHDW-UHFFFAOYSA-N
    Canonical SMILES
    O=C1CC(C)(C)C2=CCC(OC2(C1)C)C
    XLogP
    1.263
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.286
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Nicotiana tabacum (Ref.623) - Land plant: common tobacco
    References
  • Ref.623 : Peter Winterhalter and Russell Rouseff, ā€¯Carotenoid-Derived Aroma Compounds: An Introductionā€¯, ACS Symposium Series; American Chemical Society: Washington, DC, 2001., doi: 10.1021/bk-2002-0802.ch001.
  • CAS

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