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Entry
CA01182                                                            

Classification
Carotenoid Name
2,2,6-trimethylcyclohexanone;
C9-norcarotenoid
IUPAC name 6-Apo-4,5-dihydro-epsilon-caroten-6-one
Formula
C9H16O
Molecular Weight 
140.218 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An aroma component of Asakusa-nori (Ref.623).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
    InChI
    InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
    InChIKey
    ZPVOLGVTNLDBFI-UHFFFAOYSA-N
    Canonical SMILES
    CC1CCCC(C1=O)(C)C
    XLogP
    1.707
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.231
    Number of heavy atoms
    10
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Porphyra tenera (Ref.623) - Red alga: Bangiaceae, Asakusa-nori, same as Pyropia tenera
    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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