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Entry
CA00160                                                            

Classification
Carotenoid Name
3,4-Dehydrolycopen-16-al
IUPAC name 3,4-Didehydro-psi,psi-caroten-16-al
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00254, CA00255, CA00320, CA00364, CA00460, CA00540, CA00724, CA00729
  • InChI
    InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,30-17+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+
    InChIKey
    FPLASDSFNINBIY-NXUFVKJASA-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(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C
    XLogP
    13.170
    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
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Solanum dulcamara (Ref.107) - Land plant: Solanaceae: bittersweet nightshade
    References
  • Ref.107 : Baranyai, M.; Szabolcs, J., Acta Chimica Academiae Scientiarum Hungaricae (1972), 71(3), 381-4., "3,​4-​Dehydrolycopen-​16-​al. Minor carotenoid in the ripe berries of Solanum dulcamara".
  • CAS
    35120-89-9
    Links to other DB

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