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Entry
CA00276                                                            

Classification
Carotenoid Name
4-Ketophleixanthophyll
IUPAC name 1'-(beta-D-Glucopyranosyloxy)-2'-hydroxy-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-4-one
Formula
C46H64O8
Molecular Weight 
744.972 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including one ketone (13 in total)
Number of
conjugated multiple bonds 
13 including one ketone (13 in total)
Isomers 
  • Constitutional isomer: CA00277, CA00963, CA00523
  • InChI
    InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,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+/t39-,40?,41-,42+,43-,44+/m1/s1
    InChIKey
    WIIAAEMYMGPGLU-DOBHEWIWSA-N
    Canonical SMILES
    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)C(=O)CCC2(C)C)\C)\C)/C)/C)/C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    9.382
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.314
    Number of heavy atoms
    54
    TPSA
    (Topological Polar Surface Area) 
    136.680 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB
    KNApSAcK: C00023011
    LipidBank: VCA1109

       Search other references with Google Scholar