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Entry
CA00749                                                            

Classification
Carotenoid Name
4-Oxomytiloxanthin
IUPAC name 3,3',8'-Trihydroxy-7,8-didehydro-beta,kappa-carotene-4,6'-dione
Formula
C40H52O5
Molecular Weight 
612.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 including two ketones (11 in total)
Number of
conjugated multiple bonds 
12 including two ketones (12 in total)
Isomers 
  • Constitutional isomer: CA00510, CA00672, CA00756
  • InChI
    InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-
    InChIKey
    PBOUPDPWSRTITJ-XOVRLBLNSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)C1(C)CC(CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)C(=O)C(CC1(C)C)O)\C
    XLogP
    8.710
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.309
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    94.830 Å2
    Source organisms

    References

    CAS
    84537-00-8
    Links to other DB
    KNApSAcK: C00023067
    LipidBank: VCA0064

       Search other references with Google Scholar