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Entry
CA00847                                                            

Classification
Carotenoid Name
β-Apo-10'-carotenoic acid;
beta-Apo-10'-carotenoic acid
IUPAC name 10'-Apo-beta-caroten-10'-oic acid
Formula
C27H36O2
Molecular Weight 
392.558 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one carboxylic acid (9 in total)
Number of
conjugated multiple bonds 
9 including one carboxylic acid (9 in total)
Isomers 
  • Constitutional isomer: CA00795, CA00846
  • InChI
    InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)17-19-26(28)29)13-9-14-23(3)16-18-25-24(4)15-10-20-27(25,5)6/h7-9,11-14,16-19H,10,15,20H2,1-6H3,(H,28,29)/b8-7+,13-9+,18-16+,19-17+,21-11+,22-12+,23-14+
    InChIKey
    VIAXZJZCXWZOOV-KSMLSKHQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
    XLogP
    8.728
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.092
    Number of heavy atoms
    29
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Synechocystis sp. PCC 6803  - Cyanobacteria: freshwater cyanobacteria
    References

    CAS
    6880-01-9
    Links to other DB

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