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Entry
CA00483                                                            

Classification
Carotenoid Name
Phoeniconone;
Dehydroadonirubin
IUPAC name 3-Hydroxy-2,3-didehydro-beta,beta-carotene-4,4'-dione
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including two ketones (14 in total)
Number of
conjugated multiple bonds 
14 including two ketones (14 in total)
Isomers 
  • Constitutional isomer: CA00297, CA00543, CA00636, CA00735, CA00784
  • InChI
    InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
    InChIKey
    VBHQMCFBEAFHFY-ROKXECAJSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C
    XLogP
    11.393
    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
    50299-51-9
    Links to other DB
    KNApSAcK: C00023050

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