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Entry
CA01037                                                            

Classification
Carotenoid Name
(all-E)-4-Hydroxyretinoic acid;
4-Hydroxy-all-trans-retinoic acid;
4-OH-atRA
IUPAC name 4-Hydroxy-15-apo-beta-caroten-15-oic acid
Formula
C20H28O3
Molecular Weight 
316.424 g/mol
Structure      Search similar carotenoids

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: CA01039, CA01040
  • InChI
    InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
    InChIKey
    KGUMXGDKXYTTEY-FRCNGJHJSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)C(O)CCC1(C)C
    XLogP
    4.224
    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
    66592-72-1
    Links to other DB

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