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Entry
CA00675                                                            

Classification
Carotenoid Name
Anhydroperidinin
IUPAC name 5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-6',7'-didehydro-5,6-dihydro-12',13',20'-trinor-beta,epsilon-caroten-19,11-olide
Formula
C39H48O6
Molecular Weight 
612.774 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 and 2 including one lactone (11 in total)
Number of
conjugated multiple bonds 
9 and 2 including one lactone (11 in total)
Isomers 
  • Constitutional isomer: CA00982, CA00968, CA00578
  • InChI
    InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-16,18-22,31,33,41H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17?,31-,33?,38?,39?/m0/s1
    InChIKey
    HWJNHDJHAIBLEX-SSWYIGFUSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)/C=C/C12OC2(C)C[C@H](CC1(C)C)O)/C)/C=C=C1C(=CC(CC1(C)C)OC(=O)C)C
    XLogP
    9.621
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    6
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    85.360 Å2
    Source organisms

    References

    CAS
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    Links to other DB

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