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Entry
CA00636                                                            

Classification
Carotenoid Name
Anhydroamarouciaxanthin B
IUPAC name (3R)-3-Hydroxy-7,8,6',7'-tetradehydro-7',8'-dihydro-beta,epsilon-carotene-3',8'-dione
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including two ketones (11 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00297, CA00543, CA00483, CA00735, CA00784
  • InChI
    InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1
    InChIKey
    VLTTXUMXZICUTM-ZLWQBILCSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)/C=C/1\C(=CC(=O)CC1(C)C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C
    XLogP
    8.843
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms

    References

    CAS
    119286-10-1
    Links to other DB
    KNApSAcK: C00023052

       Search other references with Google Scholar