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Entry
CA00548                                                            

Classification
Carotenoid Name
Semi-astacene
IUPAC name 3,3'-Dihydroxy-2,3-didehydro-beta,beta-carotene-4,4'-dione
Formula
C40H50O4
Molecular Weight 
594.8 g/mol
Structure      Search similar carotenoids

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: CA00495, CA00494, CA00493
  • InChI
    InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
    InChIKey
    RXXKAJLYZUKPQH-QISQUURKSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(=CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)O)\C
    XLogP
    10.847
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.319
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Source organisms

    References

    CAS
    80794-83-8
    Links to other DB

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