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Entry
CA01040                                                            

Classification
Carotenoid Name
5,6-Epoxyretinoic acid;
all-trans-5,6-Epoxyretionoic acid;
5,6-Epoxy-atRA
IUPAC name 15-Apo-5,6-epoxy-5,6-dihydro-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 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Constitutional isomer: CA01037, CA01039
  • InChI
    InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+
    InChIKey
    KEEHJLBAOLGBJZ-WEDZBJJJSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12OC2(C)CCCC1(C)C
    XLogP
    4.399
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.137
    Number of heavy atoms
    23
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms

    References

    CAS
    13100-69-1
    Links to other DB

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