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Entry
CA00537                                                            

Classification
Carotenoid Name

IUPAC name Sodium (2R,2'R,3S,3'R)-2,2',3'-Trihydroxy-4-oxo-beta,beta-caroten-3-yl sulphate
Formula
C40H54O8S.Na
Molecular Weight 
717.892 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
  • Constitutional isomer: CA00522, CA00757
  • InChI
    InChI=1S/C40H54O8S.Na/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(48-49(45,46)47)38(44)40(33,9)10;/h11-24,34,36-38,41,43-44H,25H2,1-10H3,(H,45,46,47);/q;+1/p-1/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+;/t34-,36-,37+,38+;/m1./s1
    InChIKey
    UJESAQSBPFNGMY-RVNWIQJRSA-M
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H]([C@@H](C1(C)C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)OS(=O)(=O)[O-])\C.[Na]
    XLogP
    6.147
    Hydrogen Bond donors
    (Lipinski's definition)
    3
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.294
    Number of heavy atoms
    49
    TPSA
    (Topological Polar Surface Area) 
    152.570 Å2
    Source organisms

    References

    CAS
    189347-82-8
    Links to other DB

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