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Entry
CA00126                                                            

Classification
Carotenoid Name
Didemethylspirilloxanthin glucoside ester
IUPAC name 1'-(6-O-acyl-beta-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-psi,psi-caroten-1-ol
Formula
C50H72O8
Molecular Weight 
801.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00275
  • InChI
    InChI=1S/C50H72O8/c1-12-21-44(51)56-36-43-45(52)46(53)47(54)48(57-43)58-50(10,11)35-20-33-42(7)31-18-29-40(5)27-16-25-38(3)23-14-13-22-37(2)24-15-26-39(4)28-17-30-41(6)32-19-34-49(8,9)55/h13-20,22-33,43,45-48,52-55H,12,21,34-36H2,1-11H3/b14-13+,24-15+,25-16+,28-17+,29-18+,32-19+,33-20+,37-22+,38-23+,39-26+,40-27+,41-30+,42-31+/t43-,45-,46+,47-,48+/m1/s1
    InChIKey
    TZOLIDPPUMISNB-RZNCSRDXSA-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/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    12.167
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.046
    Number of heavy atoms
    58
    TPSA
    (Topological Polar Surface Area) 
    125.680 Å2
    Source organisms

    References

    CAS

    Links to other DB
    LipidBank: VCA1174

       Search other references with Google Scholar