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Entry
CA01122                                                            

Classification
Carotenoid Name
Apo-4'-lycopenal
IUPAC name 4'-Apo-psi,psi-caroten-4'-al
Formula
C35H46O
Molecular Weight 
482.718 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 including one aldehyde (12 in total)
Isomers 
  • Constitutional isomer: CA01062
  • InChI
    InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+
    InChIKey
    QPKNTQUMMSIKLQ-YMWARTTESA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C
    XLogP
    11.390
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    36
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Neurospora crassa (Ref.533) - Fungi: mold
    References
  • Ref.533 : Violeta Díaz-Sáncheza, Alejandro F. Estradaa, M. Carmen Limóna, Salim Al-Babilib and Javier Avalosa, Eukaryotic Cell 2013, 12(9):1305. DOI: 10.1128/EC.00084-13., "The Oxygenase CAO-1 of Neurospora crassa Is a Resveratrol Cleavage Enzyme".
  • CAS

    Links to other DB

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