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Entry
CA00356                                                            

Classification
Carotenoid Name
Neoflor
IUPAC name (3S,5R,6R,3'S,5'R,6'R)-6',7'-Didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,6,3',5'-pentol
Formula
C40H58O5
Molecular Weight 
618.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Conformer: CA00355
  • Constitutional isomer: CA00427, CA00446, CA00447, CA00425, CA00426, CA00702, CA00751
  • InChI
    InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-21,23-24,33-34,41-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40+/m0/s1
    InChIKey
    MMYRDQLKHIDOMP-OXIRUTRGSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
    XLogP
    9.730
    Hydrogen Bond donors
    (Lipinski's definition)
    5
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.291
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    101.150 Å2
    Source organisms

    References

    CAS
    131829-30-6
    Links to other DB
    KNApSAcK: C00022933

       Search other references with Google Scholar