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Entry
CA00845                                                            

Classification
Carotenoid Name
β-Apo-12'-carotenoic acid;
beta-Apo-12'-carotenoic acid
IUPAC name 12'-Apo-beta-caroten-12'-oic acid
Formula
C25H34O2
Molecular Weight 
366.522 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one carboxylic acid (8 in total)
Number of
conjugated multiple bonds 
8 including one carboxylic acid (8 in total)
Isomers 
  • Constitutional isomer: CA00810
  • InChI
    InChI=1S/C25H34O2/c1-19(11-7-8-14-22(4)24(26)27)12-9-13-20(2)16-17-23-21(3)15-10-18-25(23,5)6/h7-9,11-14,16-17H,10,15,18H2,1-6H3,(H,26,27)/b8-7+,12-9+,17-16+,19-11+,20-13+,22-14+
    InChIKey
    AQYCHKYBQMYQCM-UPFRCXMFSA-N
    Canonical SMILES
    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
    7.823
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.098
    Number of heavy atoms
    27
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Rattus norvegicus  - Rodent
    References

    CAS
    1053-30-1
    Links to other DB

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