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Entry
CA01058                                                            

Classification
Carotenoid Name
(2'S)-Deoxymyxol 2'-alpha-L-fucoside
IUPAC name (2'S)-2'-(alpha-L-fucosyl)-3',4'-Didehydro-1',2'-dihydro-beta,psi-carotene-1'-ol
Formula
C46H66O6
Molecular Weight 
714.988 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: CA00101, CA00239, CA00214, CA00360, CA00361
  • InChI
    InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40-,41+,42+,43-,44-/m0/s1
    InChIKey
    LQRQZOJVMFJJLX-LJSSMQLHSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)\C)\C
    XLogP
    12.058
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.305
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms

    References

    CAS

    Links to other DB
    KEGG COMPOUND: C15940
    ProCarDB: C1708

       Search other references with Google Scholar