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Entry
CA01180                                                            

Classification
Carotenoid Name

IUPAC name 10-apo-19-nor-6,7-didehydro-epsilon-carotn-3,9-dione
Formula
C13H16O2
Molecular Weight 
204.258 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An aroma compound identified in heather honey (Ref.623).
  • Number of
    conjugated double bonds 
    3 including one ketone and 2 including one ketone (5 intotal)
    Number of
    conjugated multiple bonds 
    3 including one ketone and 2 including one ketone (5 intotal)
    Isomers 
    InChI
    InChI=1S/C13H16O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7H,8H2,1-4H3
    InChIKey
    ZZPXHSDKXJDLPI-UHFFFAOYSA-N
    Canonical SMILES
    CC(=O)C=C=C1C(=CC(=O)CC1(C)C)C
    XLogP
    3.430
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.194
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Source organisms
    Apis mellifera (Ref.623) - Insect: honey bee
    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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