23 24  0  0  0  0  0  0  0  0999 V2000
   37.5200  -22.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5200  -24.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7324  -25.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9449  -24.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9449  -22.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7324  -22.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7324  -20.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1760  -25.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3076  -22.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1121  -22.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3075  -20.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9247  -22.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7335  -22.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5440  -22.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3316  -22.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3316  -24.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5211  -25.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7335  -24.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9688  -25.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5213  -26.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1059  -25.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1003  -22.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9007  -22.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  6  7  2  0     0  0
  4  8  1  0     0  0
  1  9  2  0     0  0
  9 10  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 13 18  1  0     0  0
 18 19  1  0     0  0
 17 20  1  0     0  0
 16 21  1  0     0  0
 15 22  1  0     0  0
 22 23  1  0     0  0
M  END
> <ID>
CHEBI:81234

> <NAME>
Schizonepetoside C

> <STAR>
2

> <FORMULA>
C16H26O7

> <MASS>
330.37340

> <MONOISOTOPIC_MASS>
330.16785

> <CHARGE>
0

> <SMILES>
CC1CC\C(=C(\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1

> <INCHI>
InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+

> <INCHIKEY>
WDPNMVOXTFKLMJ-MDZDMXLPSA-N

> <KEGG_COMPOUND_ACCESSION>
C17636

$$$$