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Entry
CA00333                                                            

Classification
Carotenoid Name
7,8-Dihydroparasiloxanthin
IUPAC name 7,8,7',8'-Tetrahydro-beta,beta-carotene-3,3'-diol
Formula
C40H60O2
Molecular Weight 
572.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00088, CA00123, CA00225
  • InChI
    InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    DCNLLBVWQNTIMR-PJQROKOUSA-N
    Canonical SMILES
    OC1CC(=C(C(C1)(C)C)CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CCC1=C(C)CC(CC1(C)C)O)\C)\C)/C)/C)C
    XLogP
    9.988
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.294
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Parasilurus asotus (Ref.441) - Bony fish: catfish
    References
  • Ref.441 : Takao Matsuno, Seiichi Nagata, Keisuke Kitamura, Tetrahedron Letters Volume 17, Issue 50, 1976, Pages 4601–4604, "New carotenoids, parasiloxanthin and 7,8-dihydroparasiloxanthin".
  • CAS
    62994-71-2
    Links to other DB
    KNApSAcK: C00022867
    LipidBank: VCA1011
    MassBank: CA000108

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