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Entry
CA00251                                                            

Classification
Carotenoid Name
2-Hydroxy-monocyclic-phytofluene 1',2'-oxide
IUPAC name 1',2'-Epoxy-7,8,11,12,1',2',7',8'-octahyro-beta,psi-caroten-2-ol
Formula
C40H62O2
Molecular Weight 
574.896 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: CA00146
  • InChI
    InChI=1S/C40H62O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-13,16-18,20,22-23,37-38,41H,14-15,19,21,24-29H2,1-10H3/b12-11+,18-13+,30-16+,31-17+,32-20+,33-22+,34-23+
    InChIKey
    GGFJHELADQVBIN-VTJOHGFFSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\CC/C=C(/CCC1=C(C)CCC(C1(C)C)O)\C)/C)/C=C/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C
    XLogP
    10.618
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.298
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    32.760 Å2
    Source organisms
    Rhodotorula aurantiaca  - Fungi: psychrophilic antarctic yeast
    References

    CAS
    -
    Links to other DB

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