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Entry
CA01039                                                            

Classification
Carotenoid Name
(all-E)-18-Hydroxyretinoic acid;
18-Hydroxy-all-trans-retinoic acid;
IUPAC name 18-Hydroxy-15-apo-beta-caroten-15-oic acid
Formula
C20H28O3
Molecular Weight 
316.424 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6 including one carboxylic acid (6 in total)
Number of
conjugated multiple bonds 
6 including one carboxylic acid (6 in total)
Isomers 
  • Constitutional isomer: CA01037, CA01040
  • InChI
    InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
    InChIKey
    XSJOIRFEYHJNAW-FCKHSPHMSA-N
    Canonical SMILES
    OCC1=C(/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C(CCC1)(C)C
    XLogP
    4.373
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.118
    Number of heavy atoms
    23
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS
    63531-93-1
    Links to other DB

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