Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00858   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00858                                                            

Classification
Carotenoid Name

IUPAC name 9'-Hydroxy-9'-apo-beta-caroten-3-one
Formula
C29H38O2
Molecular Weight 
418.594 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00879
  • InChI
    InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-19,30H,20-21H2,1-7H3/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,26-17+
    InChIKey
    HQUNFTJZYUKGAX-HVINYWROSA-N
    Canonical SMILES
    O=C1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/O)\C)\C)/C)/C)C
    XLogP
    7.433
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.087
    Number of heavy atoms
    31
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB

       Search other references with Google Scholar