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Entry
CA00211                                                            

Classification
Carotenoid Name
Phleixanthophyll
IUPAC name (2'S)-1'-(beta-D-Glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-2'-ol
Formula
C46H66O7
Molecular Weight 
730.988 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: CA00103, CA00946, CA00230, CA00961, CA00212, CA00240, CA00269, CA00561
  • InChI
    InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
    InChIKey
    RSHFXVVRRRVVNQ-BMLPFIPESA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](OC([C@H](/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)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    11.355
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.311
    Number of heavy atoms
    53
    TPSA
    (Topological Polar Surface Area) 
    119.610 Å2
    Source organisms

    References

    CAS
    33762-98-0
    Links to other DB
    KNApSAcK: C00022878
    LipidBank: VCA1143

       Search other references with Google Scholar