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Entry
CA00629                                                            

Classification
Carotenoid Name
Flavochrome
IUPAC name 5,8-Epoxy-5,8-dihydro-beta,epsilon-carotene
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Lemon yellow color (Ref.430).
  • Number of
    conjugated double bonds 
    8
    Number of
    conjugated multiple bonds 
    8
    Isomers 
    InChI
    InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
    InChIKey
    QWVMSYBGKWZIIE-FZKBJVJCSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C
    XLogP
    12.289
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.320
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    9.230 Å2
    Source organisms
    Calendula officinalis (Ref.430) - Land plant: common marigold
    References
  • Ref.430 : T. W. GOODWIN, Biochem J. 1954 Sep;58(1):90-4., "Studies in carotenogenesis. 13. The carotenoids of the flower petals of Calendula officinalis.".
  • CAS
    473-05-2
    Links to other DB

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