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Entry
CA01124                                                            

Classification
Carotenoid Name
Tetradehydrolycopenal
IUPAC name 3,4,3',4'-Tetradehydro-psi,psi-caroten-16-al
Formula
C40H50O
Molecular Weight 
546.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
16 including aldehyde (16 in total)
Number of
conjugated multiple bonds 
16 including aldehyde (16 in total)
Isomers 
  • Constitutional isomer: CA00363, CA00723, CA00728
  • InChI
    InChI=1S/C40H50O/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/h10-32H,1-9H3/b11-10+,21-12+,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
    OIJOLZHLZSBNSM-YETMAZIFSA-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)C)\C)\C)\C)/C)/C)/C)/C
    XLogP
    13.128
    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

    References

    CAS

    Links to other DB

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