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Entry
CA00735                                                            

Classification
Carotenoid Name
Hydroxyclathriaxanthin
IUPAC name 3,16'-Dihydroxy-beta,chi-caroten-4-one
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00297, CA00543, CA00483, CA00636, CA00784
  • InChI
    InChI=1S/C40H50O3/c1-28(16-12-18-30(3)20-23-35-24-22-32(5)33(6)36(35)27-41)14-10-11-15-29(2)17-13-19-31(4)21-25-37-34(7)39(43)38(42)26-40(37,8)9/h10-25,38,41-42H,26-27H2,1-9H3/b11-10+,16-12+,17-13+,23-20+,25-21+,28-14+,29-15+,30-18+,31-19+
    InChIKey
    UCKJRRHYEUZHEE-JPKZUVCWSA-N
    Canonical SMILES
    OCc1c(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C(=O)C(CC2(C)C)O)\C)\C)/C)/C)ccc(c1C)C
    XLogP
    11.724
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.323
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms
    Linckia laevigata  - Starfish
    References

    CAS
    122749-66-0
    Links to other DB

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