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Entry
CA01184                                                            

Classification
Carotenoid Name
2-hydroxy-2,6,6-trimethylcyclohexanone;
C9-norcarotenoid
IUPAC name 6-Apo-5-hydroxy-4,5-dihydro-epsilon-caroten-6-one
Formula
C9H16O2
Molecular Weight 
156.218 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/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3
    InChIKey
    FWCGLHYHGUHPRY-UHFFFAOYSA-N
    Canonical SMILES
    O=C1C(C)(C)CCCC1(C)O
    XLogP
    0.978
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.222
    Number of heavy atoms
    11
    TPSA
    (Topological Polar Surface Area) 
    37.300 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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