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Entry
CA01038                                                            

Classification
Carotenoid Name
(all-E)-4-Oxoretinoic acid;
4-Ketoretinoic acid;
4-Oxo-atRA;
4-Oxotretinoin
IUPAC name 4-oxo-15-apo-beta-caroten-15-oic acid
Formula
C20H26O3
Molecular Weight 
314.408 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one carboxylic acid (7 in total)
Number of
conjugated multiple bonds 
7 including one carboxylic acid (7 in total)
Isomers 
  • Constitutional isomer: CA01199
  • InChI
    InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
    InChIKey
    GGCUJPCCTQNTJF-FRCNGJHJSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C(=O)CCC1(C)C
    XLogP
    4.281
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.122
    Number of heavy atoms
    23
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms

    References

    CAS
    38030-57-8
    Links to other DB

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