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Entry
CA00317                                                            

Classification
Carotenoid Name
7,7'-Dihydro-β-carotene;
7,7'-Dihydro-beta-carotene
IUPAC name 7,8-Dihydro-8,7'-retro-beta,beta-carotene
Formula
C40H58
Molecular Weight 
538.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00046, CA00047, CA00193, CA00194, CA00299, CA00306
  • InChI
    InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-26H,15-16,23-24,27-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+
    InChIKey
    PLSSRZDNOWBOPS-FNHDLQGLSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\CC1=C(C)CCCC1(C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/CC1=C(C)CCCC1(C)C)/C)/C
    XLogP
    14.752
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.306
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms

    References

    CAS
    4521-90-8
    Links to other DB

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