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Entry
CA00784                                                            

Classification
Carotenoid Name
Didehydrotrikentriorhodin
IUPAC name 3,8-Dihydroxy-7',8'-didehydro-kappa,chi-caroten-6-one
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 3 including one ketone (12 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
  • Constitutional isomer: CA00297, CA00543, CA00483, CA00636, CA00735
  • InChI
    InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-20,22,24-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,32-20+,37-25-
    InChIKey
    YMIWPIXYGPMQGJ-LMSBXISVSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)C1(C)CC(CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#Cc1ccc(c(c1C)C)C)\C
    XLogP
    12.384
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB

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