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Entry
CA00395                                                            

Classification
Carotenoid Name
Deepoxydinoxanthin
IUPAC name 3'-Ethanoyloxy-6',7'-didehydro-5',6'-dihydro-beta,beta-carotene-3,5'-diol
Formula
C42H60O4
Molecular Weight 
628.9 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00180
  • InChI
    InChI=1S/C42H58O4/c1-30(18-14-20-32(3)22-24-38-34(5)26-36(44)27-40(38,7)8)16-12-13-17-31(2)19-15-21-33(4)23-25-39-41(9,10)28-37(46-35(6)43)29-42(39,11)45/h12-24,36-37,44-45H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,30-16+,31-17+,32-20+,33-21+/t25-,36+,37-,42+/m0/s1
    InChIKey
    SHOZLVAFPCSDKR-QTCVHRADSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
    XLogP
    11.859
    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
    46
    TPSA
    (Topological Polar Surface Area) 
    66.760 Å2
    Source organisms
    Pavlova lutheri  - Alga: Haptophyte
    References

    CAS
    -
    Links to other DB

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