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Entry
CA00787                                                            

Classification
Carotenoid Name
7,8,7',8'-Tetrahydrocapsorubin
IUPAC name 3,3'-Dihydroxy-7,8,7',8'-tetrahydro-kappa,kappa-carotene-6,6'-dione
Formula
C40H60O4
Molecular Weight 
604.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00354
  • InChI
    InChI=1S/C40H60O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-20,33-34,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    UGCDJESIWOSLNA-PJQROKOUSA-N
    Canonical SMILES
    OC1CC(C(C1)(C)C)(C)C(=O)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC(=O)C1(C)CC(CC1(C)C)O)\C)\C)/C)/C
    XLogP
    8.644
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.288
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Source organisms
    Capsicum annuum  - Land plant: red pepper
    References

    CAS
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    Links to other DB

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