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Entry
CA00267                                                            

Classification
Carotenoid Name

IUPAC name 1'-(beta-D-Glucopyranosyloxy)-3,4,3',4'-tetradehydro-1',2'-dihydro-beta,psi-caroten-2-one
Formula
C46H62O7
Molecular Weight 
726.956 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00715
  • InChI
    InChI=1S/C46H62O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-28-38-37(6)27-29-40(48)46(38,9)10)19-13-21-34(3)22-14-23-35(4)25-16-30-45(7,8)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-29,39,41-44,47,49-51H,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,41-,42+,43-,44+/m1/s1
    InChIKey
    WCJRTUFWFLRDJF-PHTQYGCTSA-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=CC(=O)C2(C)C)\C)\C)/C)/C)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    10.321
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    7
    LipinskiFailures
    2
    Complexity of molecule
    0.322
    Number of heavy atoms
    53
    TPSA
    (Topological Polar Surface Area) 
    116.450 Å2
    Source organisms

    References

    CAS
    233685-14-8
    Links to other DB
    KNApSAcK: C00022989

       Search other references with Google Scholar