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Entry
CA00320                                                            

Classification
Carotenoid Name
Anhydrodiatoxanthin
IUPAC name (3R)-3',4',7',8'-Tetradehydro-beta,beta-caroten-3-ol
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 (11 in total)
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00255, CA00364, CA00460, CA00540, CA00724, CA00729
  • InChI
    InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,24,26,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
    InChIKey
    HIEWDDDGAPECJM-VRIJQTGVSA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C=CCC1(C)C)\C)\C)/C)/C)C
    XLogP
    12.501
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Eutreptiella gymnastica (Ref.45) - Alga: Euglenoid
    References
  • Ref.45 : A. Fiksdahl, T. Bjoernland, and S. Liaaen-Jensen, Phytochemistry, Vol. 23, No.3, pp. 649-655, 1984, "Algal carotenoids with novel end groups".
  • CAS
    91298-11-2
    Links to other DB
    KNApSAcK: C00022833

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