Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00518   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00518                                                            

Classification
Carotenoid Name
Isofucoxanthin
IUPAC name (3S,5R,3'S,5'R,6'R)-3'-Ethanoyloxy-3,5,5'-trihydroxy-6',7'-didehydro-5,8,5',6'-tetrahydro-beta,beta-caroten-8-one
Formula
C42H58O6
Molecular Weight 
658.884 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00519
  • InChI
    InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(48-33(5)43)28-42(37,11)47)16-12-13-17-30(2)20-15-21-32(4)36(45)24-38-39(6,7)25-34(44)26-41(38,10)46/h12-22,24,34-35,44,46-47H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+,38-24-/t23-,34-,35-,41+,42+/m0/s1
    InChIKey
    IKLYRWVZKLKGBM-HSVMVFJESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)/C=C\1/C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C
    XLogP
    9.247
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.283
    Number of heavy atoms
    48
    TPSA
    (Topological Polar Surface Area) 
    104.060 Å2
    Source organisms

    References

    CAS
    7218-76-0
    Links to other DB

       Search other references with Google Scholar