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Entry
CA00059                                                            

Classification
Carotenoid Name
(9Z,15Z)-Phytofluene;
9,15-di-cis-Phytofluene;
15,9'-dicis-Phytofluene
IUPAC name (9Z,15Z)-7,8,11,12,7',8'-Hexahydro-psi,psi-carotene
Formula
C40H62
Molecular Weight 
542.896 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Cis/trans isomer: CA00057, CA00058
  • InChI
    InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+
    InChIKey
    OVSVTCFNLSGAMM-IQEMYQFOSA-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(C)C)\C)\C
    XLogP
    14.712
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms

    References

    CAS
    72746-34-0
    Links to other DB
    KEGG COMPOUND: C19765

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