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Entry
CA00181                                                            

Classification
Carotenoid Name
Hydroxydemethylspheroidenone;
OH-Demethylspheroidenone
IUPAC name 1,1'-Dihydroxy-3,4-didehydro-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-2-one
Formula
C40H58O3
Molecular Weight 
586.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00379, CA00610
  • InChI
    InChI=1S/C40H58O3/c1-32(20-13-22-34(3)24-15-26-36(5)28-17-31-39(7,8)42)18-11-12-19-33(2)21-14-23-35(4)25-16-27-37(6)29-30-38(41)40(9,10)43/h11-14,16,18-23,25-27,29-30,42-43H,15,17,24,28,31H2,1-10H3/b12-11+,20-13+,21-14+,25-16+,30-29+,32-18+,33-19+,34-22+,35-23+,36-26+,37-27+
    InChIKey
    UTZGCTOXYQFFGV-SNBADKMOSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(O)(C)C)/C)/C)/C)/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C
    XLogP
    11.009
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS

    Links to other DB
    LipidBank: VCA1135

       Search other references with Google Scholar