CDK     1018121544

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.6776   -3.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2621   -3.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -4.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4923   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078   -3.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5026   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -3.3833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8708   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7328   -3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402   -4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7225   -5.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1975   -5.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6048   -6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9549   -6.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -2.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -3.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -4.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -3.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -2.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 18  1  1  0  0  0 
  1  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3  2  1  0  0  0  0 
 19 21  2  0  0  0  0 
  5 10  1  6  0  0  0 
 20 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1 25  1  6  0  0  0 
  4  5  1  0  0  0  0 
  3 26  1  6  0  0  0 
M  END
> <ID>
CHEBI:70107

> <NAME>
Schizanthine O

> <DEFINITION>
A natural product found in Schizanthus tricolor. 

> <STAR>
2

> <SYNONYM>
3alpha-(E)-4-hydroxysenecioyloxy-6beta-senecioyloxytropane

> <FORMULA>
C18H27NO5

> <MASS>
337.41070

> <MONOISOTOPIC_MASS>
337.18892

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)CO

> <INCHI>
InChI=1S/C18H27NO5/c1-11(2)5-17(21)24-16-8-13-7-14(9-15(16)19(13)4)23-18(22)6-12(3)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b12-6+/t13-,14+,15+,16+/m0/s1

> <INCHIKEY>
IIIIUNUEKKQHPF-ASOCZDCUSA-N

> <PUBMED_CITATION>
21171571

$$$$