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Entry
CA00465                                                            

Classification
Carotenoid Name
Didehydro-2,2'-diketo-β-carotene;
Didehydro-2,2'-diketo-beta-carotene
IUPAC name 3,4-Didehydro-beta,beta-carotene-2,2'-dione
Formula
C40H50O2
Molecular Weight 
562.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00464, CA00466, CA00726
  • InChI
    InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-23,25-27H,24,28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    KIXSFZIDWYQFEK-RIRRTMASSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C=CC(=O)C1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCC(=O)C1(C)C)\C
    XLogP
    10.428
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.326
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Source organisms

    References

    CAS
    63596-35-0
    Links to other DB
    KNApSAcK: C00023045

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