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Entry
CA00141                                                            

Classification
Carotenoid Name
1,2-Dihydroxyphytofluene
IUPAC name 1,2,7,8,11,12,7',8'-Octahydro-psi,psi-carotene-1,2-diol
Formula
C40H64O2
Molecular Weight 
576.912 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Constitutional isomer: CA00134
  • InChI
    InChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
    InChIKey
    LYGOWMNSQUUWMI-NOASVPEQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/CC/C=C(/CC/C=C(/CCC(C(O)(C)C)O)\C)\C
    XLogP
    12.363
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Rhodotorula aurantiaca  - Fungi: psychrophilic antarctic yeast
    References

    CAS
    -
    Links to other DB

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