Ketcher 12151615422D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
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    9.2052   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3908   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5310   -4.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6     0  0
  1 19  1  0     0  0
 10  2  1  1     0  0
  3 12  2  0     0  0
  4 20  1  0     0  0
  4 25  1  0     0  0
  5 23  1  0     0  0
  5 26  1  0     0  0
  6  7  1  0     0  0
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  8  9  1  0     0  0
  8 14  1  1     0  0
  9 10  1  0     0  0
  9 12  1  0     0  0
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 14 18  1  0     0  0
 15 16  1  0     0  0
 16 22  1  0     0  0
 17 20  1  0     0  0
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 20 23  2  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
  9 27  1  1     0  0
M  END
> <ID>
CHEBI:132651

> <NAME>
kadsurenin C

> <DEFINITION>
A neolignan with formula C21H26O5, originally isolated from Piper kadsura.

> <STAR>
3

> <IUPAC_NAME>
(1S,5S,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-en-2-one

> <FORMULA>
C21H26O5

> <MASS>
358.429

> <MONOISOTOPIC_MASS>
358.17802

> <CHARGE>
0

> <SMILES>
O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C

> <INCHI>
InChI=1S/C21H26O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18,20,23H,1,7H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1

> <INCHIKEY>
YYEUHNBQISBESB-OFUJBLJQSA-N

> <REAXYS_REGISTRY_NUMBER>
9656986

> <PUBMED_CITATION>
12126439; 8368081

$$$$