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Entry
CA01125                                                            

Classification
Carotenoid Name
Tetradehydrolycopendial
IUPAC name 3,4,3',4'-Tetradehydro-psi,psi-caroten-16,16'-dial
Formula
C40H48O2
Molecular Weight 
560.784 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
17 including two aldehydes (17 in total)
Number of
conjugated multiple bonds 
17 including two aldehydes (17 in total)
Isomers 
  • Constitutional isomer: CA00463, CA00725, CA00732, CA00775
  • InChI
    InChI=1S/C40H48O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-32H,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,27-15+,28-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
    InChIKey
    JSINYVURRBCWJC-IBXMPAKESA-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(/C=C/C=C(/C=O)\C)\C)\C)\C)/C)/C)/C)/C
    XLogP
    11.754
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Source organisms

    References

    CAS

    Links to other DB

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