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Entry
CA01091                                                            

Classification
Carotenoid Name
(9Z)-10'-Apo-β-carotenal;
9-cis-10'-Apo-beta-carotenal
IUPAC name (9Z)-10'-Apo-beta-caroten-10'-al
Formula
C27H36O
Molecular Weight 
376.558 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one aldehyde (9 in total)
Isomers 
  • Cis/trans isomer: CA00811
  • InChI
    InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-
    InChIKey
    PJEHRCCPERVGEC-OLTPUEGQSA-N
    Canonical SMILES
    O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C)/C
    XLogP
    8.809
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.094
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms

    References

    CAS

    Links to other DB
    KEGG COMPOUND: C20692

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