Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00246   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00246                                                            

Classification
Carotenoid Name
Methoxy-keto-myxocoxanthin
IUPAC name 1'-Methoxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C41H56O2
Molecular Weight 
580.858 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
  • Constitutional isomer: CA00161
  • InChI
    InChI=1S/C41H56O2/c1-32(20-14-22-34(3)23-15-24-35(4)26-17-30-41(9,10)43-11)18-12-13-19-33(2)21-16-25-36(5)27-28-38-37(6)39(42)29-31-40(38,7)8/h12-28H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+
    InChIKey
    GWFSOJYZTHARJN-CXDNDDJYSA-N
    Canonical SMILES
    COC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C)/C)/C)/C)(C)C
    XLogP
    11.984
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.061
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    References

    CAS

    Links to other DB
    LipidBank: VCA1191

       Search other references with Google Scholar