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Entry
CA00853                                                            

Classification
Carotenoid Name
β-Apo-8'-carotenic acid;
beta-Apo-8'-carotenic acid
IUPAC name 8'-Apo-beta-caroten-8'-oic acid
Formula
C30H40O2
Molecular Weight 
432.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one carboxylic acid (10 in total)
Number of
conjugated multiple bonds 
10 including one carboxylic acid (10 in total)
Isomers 
  • Constitutional isomer: CA01126, CA00015, CA00880, CA00832
  • InChI
    InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)/b9-8+,15-10+,17-11+,21-20+,23-13+,24-14+,25-16+,27-18+
    InChIKey
    MREKHRDVEZGVPJ-CUIXVSHYSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
    XLogP
    9.603
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.083
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References

    CAS
    1962-15-8
    Links to other DB

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