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Entry
CA00512                                                            

Classification
Carotenoid Name
Isofucoxanthinol
IUPAC name (3S,5R,3'S,5'R,6'R)-3,5,3',5'-Tetrahydroxy-6',7'-didehydro-5,8,5',6'-tetrahydro-beta,beta-caroten-8-one
Formula
C40H56O5
Molecular Weight 
616.848 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one ketone (10 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA01077, CA00424, CA00513, CA00650, CA01080, CA01081
  • InChI
    InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36-38(7,8)25-33(42)27-40(36,10)45/h11-21,23,32-33,41-42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-23-/t22-,32-,33-,39+,40+/m0/s1
    InChIKey
    MMJDJIJUPVPKSW-PNXHVWBLSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)/C=C\1/C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C
    XLogP
    8.507
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    1
    Complexity of molecule
    0.297
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    97.990 Å2
    Source organisms

    References

    CAS
    7176-05-8
    Links to other DB
    MassBank: CA000059, CA000045

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