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Entry
CA00360                                                            

Classification
Carotenoid Name
Cryptoxanthin glucoside
IUPAC name (3R)-3-(beta-D-Glucopyranosyloxy)-beta,beta-carotene
Formula
C46H66O6
Molecular Weight 
714.988 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00101, CA01058, CA00239, CA00214, CA00361
  • InChI
    InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44-/m1/s1
    InChIKey
    ZHJIWERYMKQKHH-XFNMZINASA-N
    Canonical SMILES
    OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(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)[C@@H]([C@H]([C@@H]1O)O)O
    XLogP
    11.541
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    2
    Complexity of molecule
    0.314
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    99.380 Å2
    Source organisms

    References

    CAS
    135589-15-0
    Links to other DB
    KNApSAcK: C00000921

       Search other references with Google Scholar