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Entry
CA00241                                                            

Classification
Carotenoid Name
Myxol 2'-glycoside;
Myxoxanthophyll;
Myxol 2'-glucoside
IUPAC name 2'-(beta-D-Glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene-3,1'-diol
Formula
C46H66O8
Molecular Weight 
746.988 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: CA00962, CA01099, CA00213, CA00958
  • InChI
    InChI=1S/C46H66O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-38-36(6)28-37(48)29-45(38,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(46(9,10)52)54-44-43(51)42(50)41(49)39(30-47)53-44/h11-27,37,39-44,47-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t37-,39-,40?,41-,42+,43-,44+/m1/s1
    InChIKey
    VJHXSZGYVIKVEU-BILDEZMISA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](OC(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/C2=C(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    9.270
    Hydrogen Bond donors
    (Lipinski's definition)
    6
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    3
    Complexity of molecule
    0.300
    Number of heavy atoms
    54
    TPSA
    (Topological Polar Surface Area) 
    139.840 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB
    LipidBank: VCA1102
    ProCarDB: C1814

       Search other references with Google Scholar