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Entry
CA00580                                                            

Classification
Carotenoid Name
2-nor-Astaxanthin-diester;
2'-nor-Astaxanthin-diester
IUPAC name 3,3'-Dihydroxy-2-nor-beta,beta-carotene-4,4'-dione-3,3'-diester
Formula
C39H50O4
Molecular Weight 
582.79 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00575, CA00570
  • InChI
    InChI=1S/C45H58O6/c1-13-39(46)50-38-29-44(9,10)36(34(7)41(38)48)27-25-32(5)23-17-21-30(3)19-15-16-20-31(4)22-18-24-33(6)26-28-37-35(8)42(49)43(45(37,11)12)51-40(47)14-2/h15-28,38,43H,13-14,29H2,1-12H3/b16-15+,21-17+,22-18+,27-25+,28-26+,30-19+,31-20+,32-23+,33-24+
    InChIKey
    LXBCKSKHZOVPPW-OZSZKJROSA-N
    Canonical SMILES
    CCC(=O)OC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(C1(C)C)OC(=O)CC)\C)\C)/C)/C
    XLogP
    10.044
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.266
    Number of heavy atoms
    51
    TPSA
    (Topological Polar Surface Area) 
    86.740 Å2
    Source organisms
    Actinia equina  - Sea anemone
    Actinia tenebrosa  - Sea anemone
    Bunodosoma granuliferum (Ref.256) - Sea anemone
    References
  • Ref.256 : LeBoeuf, Robert; McCommas, Steven A.; Howe, Nathan R.; Tauber, J. David, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1981), 68B(1), 25-9., "The role of carotenoids in the color polymorphism of the sea anemone, Bunodosoma granulifera (Anthozoa:Actiniaria)".
  • CAS
    22453-07-2
    Links to other DB

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