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Entry
CA00765                                                            

Classification
Carotenoid Name
19-Butanoyloxymytiloxanthin
IUPAC name (3R,3'S,5'R)-19-Butanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C42H58O5
Molecular Weight 
642.884 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00358, CA00429, CA00999
  • InChI
    InChI=1S/C42H58O5/c1-11-16-38(45)47-29-34(23-24-37-33(5)25-35(43)26-40(37,6)7)22-15-20-31(3)18-13-12-17-30(2)19-14-21-32(4)39(46)42(10)28-36(44)27-41(42,8)9/h12-15,17-22,35-36,43-44H,11,16,25-29H2,1-10H3/b13-12+,19-14+,20-15+,30-17+,31-18+,32-21+,34-22-/t35-,36+,42+/m1/s1
    InChIKey
    ICEHEIYBYNTFHE-NGDQAECNSA-N
    Canonical SMILES
    CCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O
    XLogP
    8.845
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.267
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    83.830 Å2
    Source organisms
    Phakellia steliderma  - Sea sponge
    References

    CAS
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    Links to other DB

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