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Entry
CA00523                                                            

Classification
Carotenoid Name
Adonixanthin-β-D-glucoside;
Adonixanthin-beta-D-glucoside
IUPAC name (3S,3'R)-3-(beta-D-Glucopyranosyloxy)-3'-hydroxy-beta,beta-caroten-4-one
Formula
C46H64O8
Molecular Weight 
744.972 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
  • Constitutional isomer: CA00276, CA00277, CA00963
  • InChI
    InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-36-33(5)25-35(48)26-45(36,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(27-46(37,9)10)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39-,41-,42+,43-,44-/m1/s1
    InChIKey
    LOISLDIJCYHBBP-RWAFDYDPSA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C(C2=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    8.593
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.314
    Number of heavy atoms
    54
    TPSA
    (Topological Polar Surface Area) 
    136.680 Å2
    Source organisms

    References

    CAS
    174024-82-9
    Links to other DB
    KNApSAcK: C00023004
    LipidBank: VCA0015

       Search other references with Google Scholar