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Entry
CA00748                                                            

Classification
Carotenoid Name
9Z-Capsanthin-5,6-epoxide;
9-cis-Capsanthin-5,6-epoxide
IUPAC name (9Z,3S,5R,6S,3'S,5'R)-5,6-Epoxy-3,3'-dihydroxy-5,6-dihydro-beta,kappa-caroten-6'-one
Formula
C40H56O4
Molecular Weight 
558.77 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00976
  • Cis/trans isomer: CA00745
  • InChI
    InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20-/t33-,34+,38-,39-,40+/m1/s1
    InChIKey
    QAILMWKAKHIIHL-FXVNZRQYSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)/C)/C=C/C=C(/C=C/C(=O)[C@@]1(C)C[C@@H](CC1(C)C)O)\C
    XLogP
    9.092
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.310
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    70.060 Å2
    Source organisms
    Asparagus falcatus  - Land plant: asparagus
    References

    CAS
    373386-94-8
    Links to other DB

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