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Entry
CA00859                                                            

Classification
Carotenoid Name
3-Hydroxy-β-apo-8'-carotnoic acid;
3-Hydroxy-beta-apo-8'-carotnoic acid
IUPAC name 3-Hydroxy-8'-apo-beta-caroten-8'-oic acid
Formula
C30H40O3
Molecular Weight 
448.62 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: CA00028, CA00837, CA00798, CA00855, CA00882
  • InChI
    InChI=1S/C30H40O3/c1-22(12-8-9-13-23(2)16-11-17-25(4)29(32)33)14-10-15-24(3)18-19-28-26(5)20-27(31)21-30(28,6)7/h8-19,27,31H,20-21H2,1-7H3,(H,32,33)/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,25-17+
    InChIKey
    BYAHRWHPJGQKPV-ILNMZGKRSA-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)CC(CC1(C)C)O)\C
    XLogP
    7.518
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.082
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB

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