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Entry
CA00354                                                            

Classification
Carotenoid Name
3,4,3',4'-Tetrahydroxypirardixanthin
IUPAC name (3S,4R,5S,6S,3'S,4'R,5'S,6'S)-5,6,5',6'-Tetrahydro-beta,beta-carotene-3,4,3',4'-tetrol
Formula
C40H60O4
Molecular Weight 
604.88 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00787
  • InChI
    InChI=1S/C40H60O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,31-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,35-,36-,37+,38+/m0/s1
    InChIKey
    JRDOTPFGWVUYGC-GORTYUBDSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1[C@H](C)[C@@H](O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1[C@H](C)[C@@H](O)[C@H](CC1(C)C)O)\C
    XLogP
    11.128
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.288
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    80.920 Å2
    Source organisms

    References

    CAS
    98502-74-0
    Links to other DB
    KNApSAcK: C00022930

       Search other references with Google Scholar