Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00729   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00729                                                            

Classification
Carotenoid Name
Isoagelaxanthin A
IUPAC name beta,chi-Caroten-3-ol
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00255, CA00320, CA00364, CA00460, CA00540, CA00724
  • InChI
    InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-26,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    NESMADWTULLJTN-XCPXDVNQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1ccc(c(c1C)C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
    XLogP
    14.134
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms

    References

    CAS
    83572-78-5
    Links to other DB
    KNApSAcK: C00022842

       Search other references with Google Scholar