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Entry
CA00225                                                            

Classification
Carotenoid Name
9',10'-Dihydro-β-zeacarotene-3,17'-diol;
9',10'-Dihydro-beta-zeacarotene-3,17'-diol
IUPAC name 7',8',9',10'-Tetrahydro-beta,psi-carotene-3,17'-diol
Formula
C40H60O2
Molecular Weight 
572.88 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: CA00088, CA00123, CA00333
  • InChI
    InChI=1S/C40H60O2/c1-31(18-12-20-33(3)21-13-22-34(4)23-15-25-36(6)30-41)16-10-11-17-32(2)19-14-24-35(5)26-27-39-37(7)28-38(42)29-40(39,8)9/h10-12,14,16-19,22,24-27,33,38,41-42H,13,15,20-21,23,28-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,34-22+,35-24+,36-25-
    InChIKey
    UWHQAAQADRCURG-NSEUENQWSA-N
    Canonical SMILES
    OC/C(=C\CC/C(=C/CCC(C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C)/C)C)/C)/C
    XLogP
    11.626
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.059
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Parasilurus asotus  - Bony fish: catfish
    References

    CAS
    55481-99-7
    Links to other DB

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