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Entry
CA00957                                                            

Classification
Carotenoid Name
Myxol 2'-dimethyl pentoside;
Myxoxanthophyll
IUPAC name (3R,2'S)-2'-(alpha-L-dimethyl-Pentosyl)-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: CA00242
  • InChI
    InChI=1S/C47H68O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-40-38(6)31-39(48)32-46(40,7)8)21-16-23-35(3)24-18-26-37(5)28-30-41(47(9,10)49)53-45-43(51-12)42(50-11)44(52-13)54-45/h14-30,39,41-45,48-49H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41+,42+,43+,44+,45-/m1/s1
    InChIKey
    RHSITNWTDJESCJ-DUPVUHCNSA-N
    Canonical SMILES
    CO[C@@H]1[C@@H](OC)O[C@H]([C@H]1OC)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
    10.349
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.287
    Number of heavy atoms
    54
    TPSA
    (Topological Polar Surface Area) 
    86.610 Å2
    Source organisms
    Synechocystis sp. PCC 6803 (Ref.247) - Cyanobacteria: freshwater cyanobacteria
    References
  • Ref.247 : Hatem E. Mohamed, Allison M. L. van de Meene, Robert W. Roberson, and Wim F. J. Vermaas, JOURNAL OF BACTERIOLOGY, Oct. 2005, p. 6883–6892, "Myxoxanthophyll Is Required for Normal Cell Wall Structure and Thylakoid Organization in the Cyanobacterium Synechocystis sp. Strain PCC 6803".
  • CAS

    Links to other DB
    ProCarDB: C1814

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