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Entry
CA00244                                                            

Classification
Carotenoid Name
1',2'-Dihydro-1'-hydroxytorulene glucoside ester;
Myxocoxanthin glucoside ester
IUPAC name 1'-(6-O-Acyl-beta-D-glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene
Formula
C50H72O7
Molecular Weight 
785.076 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: CA00128, CA00456
  • InChI
    InChI=1S/C50H72O7/c1-12-20-44(51)55-35-43-45(52)46(53)47(54)48(56-43)57-50(10,11)34-18-29-39(5)27-16-26-38(4)25-15-23-36(2)21-13-14-22-37(3)24-17-28-40(6)31-32-42-41(7)30-19-33-49(42,8)9/h13-18,21-29,31-32,43,45-48,52-54H,12,19-20,30,33-35H2,1-11H3/b14-13+,23-15+,24-17+,26-16+,29-18+,32-31+,36-21+,37-22+,38-25+,39-27+,40-28+/t43-,45-,46+,47-,48+/m1/s1
    InChIKey
    UKHARZZLNWFUKQ-IZZBVIQUSA-N
    Canonical SMILES
    CCCC(=O)OC[C@H]1O[C@@H](OC(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)CCCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    13.463
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.287
    Number of heavy atoms
    57
    TPSA
    (Topological Polar Surface Area) 
    105.450 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB
    LipidBank: VCA1185

       Search other references with Google Scholar