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Entry
CA01207                                                            

Classification
Carotenoid Name
5,6-Epoxy-3-hydroxy-β-ionone
IUPAC name 9-Apo-3-hydroxy-5,6-epoxy-5,6-dihydro-beta-caroten-9-one
Formula
C13H20O3
Molecular Weight 
224.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
  • Constitutional isomer: CA01021, CA01019, CA01012, CA01118, CA01015, CA00805, CA00843
  • InChI
    InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+
    InChIKey
    VYKLRWGPNUVKNC-AATRIKPKSA-N
    Canonical SMILES
    CC(=O)/C=C/C12OC2(C)CC(CC1(C)C)O
    XLogP
    1.187
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.194
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms
    Rosa damascena (Ref.530) - Land plant: Rosaceae: Damask rose, same as Rosa damascena Mill
    References
  • Ref.530 : Huang FC1, Horváth G, Molnár P, Turcsi E, Deli J, Schrader J, Sandmann G, Schmidt H, Schwab W., Phytochemistry. 2009 Mar;70(4):457-64. doi: 10.1016/j.phytochem.2009.01.020. Epub 2009 Mar 4., "Substrate promiscuity of RdCCD1, a carotenoid cleavage oxygenase from Rosa damascena.".
  • CAS

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