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Entry
CA01168                                                            

Classification
Carotenoid Name
Dihydroacrinidiolide
IUPAC name
Formula
C11H16O2
Molecular Weight 
180.238 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Potent odorant (Ref.623).
  • Number of
    conjugated double bonds 
    2 including one ketone
    Number of
    conjugated multiple bonds 
    2 including one ketone
    Isomers 
    InChI
    InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
    InChIKey
    IMKHDCBNRDRUEB-UHFFFAOYSA-N
    Canonical SMILES
    O=C1C=C2C(O1)(C)CCCC2(C)C
    XLogP
    2.193
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.310
    Number of heavy atoms
    13
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    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

    Links to other DB

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