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Entry
CA01123                                                            

Classification
Carotenoid Name
Apo-4'-lycopenoic acid
IUPAC name 4'-Apo-psi,psi-caroten-4'-oic acid
Formula
C35H46O2
Molecular Weight 
498.718 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one carboxylic acid (12 in total)
Number of
conjugated multiple bonds 
12 including one carboxylic acid (12 in total)
Isomers 
  • Constitutional isomer: CA00287
  • InChI
    InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+
    InChIKey
    AWXQRWPOQLJGPZ-MTXADBHRSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
    XLogP
    11.309
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    37
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References

    CAS

    Links to other DB

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