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Entry
CA00275                                                            

Classification
Carotenoid Name
1'-Hydroxy-4-keto-γ-carotene glucoside ester;
1'-OH-4-Keto-γ-carotene glucoside ester;
1'-Hydroxy-4-keto-gamma-carotene glucoside ester;
1'-OH-4-Keto-gamma-carotene glucoside ester
IUPAC name 1'-[(6-O-Acyl-beta-D-glucopyranosyl)oxy]-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C50H72O8
Molecular Weight 
801.076 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
  • Constitutional isomer: CA00126
  • InChI
    InChI=1S/C50H72O8/c1-12-19-44(52)56-34-43-45(53)46(54)47(55)48(57-43)58-50(10,11)32-18-28-38(5)26-16-25-37(4)24-15-22-35(2)20-13-14-21-36(3)23-17-27-39(6)29-30-41-40(7)42(51)31-33-49(41,8)9/h13-17,20-27,29-30,43,45-48,53-55H,12,18-19,28,31-34H2,1-11H3/b14-13+,22-15+,23-17+,25-16+,30-29+,35-20+,36-21+,37-24+,38-26+,39-27+/t43-,45-,46+,47-,48+/m1/s1
    InChIKey
    ZEMBUYWYWUSFEV-YQZVUYRMSA-N
    Canonical SMILES
    CCCC(=O)OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)C(=O)CCC2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    11.604
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.285
    Number of heavy atoms
    58
    TPSA
    (Topological Polar Surface Area) 
    122.520 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB
    LipidBank: VCA1092

       Search other references with Google Scholar