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Entry
CA01090                                                            

Classification
Carotenoid Name
C25-Allenic-apo-aldehyde
IUPAC name (3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
Formula
C25H34O3
Molecular Weight 
382.522 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one aldehyde (7 in total)
Number of
conjugated multiple bonds 
7 including one aldehyde (7 in total)
Isomers 
  • Constitutional isomer: CA00841, CA00881
  • InChI
    InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22-,25+/m0/s1
    InChIKey
    MFDUGTOOXGORRX-AVKQGYMWSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C)\C)/C
    XLogP
    6.374
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.097
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS

    Links to other DB
    KEGG COMPOUND: C14044

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