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Entry
CA00242                                                            

Classification
Carotenoid Name
Myxol 2'-O-methyl-methylpentoside
IUPAC name (3R,2'S)-2'-(Methyl-5-methylpentosyloxy)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C47H68O7
Molecular Weight 
745.014 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00957
  • InChI
    InChI=1S/C47H68O7/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(48)31-45(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-41(46(9,10)51)53-44-42(49)43(50)47(11,54-44)32-52-12/h13-29,39,41-44,48-51H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41+,42?,43?,44?,47?/m1/s1
    InChIKey
    KGVVZROPTQETMM-RTVHASRGSA-N
    Canonical SMILES
    COCC1(C)OC(C(C1O)O)O[C@H](C(O)(C)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[C@H](CC1(C)C)O)\C)\C)/C)/C)/C
    XLogP
    10.020
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.287
    Number of heavy atoms
    54
    TPSA
    (Topological Polar Surface Area) 
    108.610 Å2
    Source organisms
    Oscillatoria limosa (Ref.1) - Cyanobacteria
    References
  • Ref.1 : S. Hertzberg, S. Liaaen-Jensen, and H. W. Siegelman, Phytochemistry, 1971, Vol. 10, pp. 3121 - 3127 "The carotenois of blue-green algae".
  • CAS
    -
    Links to other DB

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