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Entry
CA00575                                                            

Classification
Carotenoid Name
2-Norastaxanthin;
2'-Norastaxanthin
IUPAC name 3,3'-Dihydroxy-2-nor-beta,beta-carotene-4,4'-dione
Formula
C39H50O4
Molecular Weight 
582.79 g/mol
Structure   
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: CA00580, CA00570
  • InChI
    InChI=1S/C39H50O4/c1-26(17-13-19-28(3)21-23-32-30(5)35(41)34(40)25-38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(42)37(43)39(33,9)10/h11-24,34,37,40,43H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+
    InChIKey
    FAUPTMPFUUOOQV-PONOSZKISA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(C1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)O)\C
    XLogP
    8.916
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.312
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Source organisms

    References

    CAS
    76548-17-9
    Links to other DB
    KNApSAcK: C00023158

       Search other references with Google Scholar