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Entry
CA00855                                                            

Classification
Carotenoid Name

IUPAC name 5,8-Epoxy-3-hydroxy-5,8-dihydro-8'-apo-beta-caroten-8'-al
Formula
C30H40O3
Molecular Weight 
448.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one aldehyde (8 in total)
Number of
conjugated multiple bonds 
8 including one aldehyde (8 in total)
Isomers 
  • Constitutional isomer: CA00028, CA00859, CA00837, CA00798, CA00882
  • InChI
    InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16+,25-17+
    InChIKey
    DFTUPAXJLNIGJB-DEBNIQCRSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)\C)\C)/C)/C
    XLogP
    5.545
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.123
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Source organisms
    Citrus sinensis  - Land plant: orange
    References

    CAS
    54899-35-3
    Links to other DB

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