32 36  0  0  1  0  0  0  0  0999 V2000
   29.4000  -21.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2100  -20.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.6600  -20.8600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4000  -22.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.4000  -20.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0200  -21.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2100  -19.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.6600  -19.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.8500  -21.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2100  -23.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6600  -23.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0200  -22.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8300  -20.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0200  -20.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4000  -18.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.8500  -23.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8300  -23.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5000  -21.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8300  -19.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1100  -23.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5000  -22.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8300  -25.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2100  -22.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6600  -22.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4000  -24.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0200  -24.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3100  -20.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8500  -18.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0500  -21.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0500  -17.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7200  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1600  -18.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
  6 12  1  0     0  0
  6 13  1  0     0  0
  6 14  1  1     0  0
  7 15  1  0     0  0
  9 16  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 13 19  2  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 17 22  1  6     0  0
  8 15  1  0     0  0
 10 12  1  0     0  0
 11 16  1  0     0  0
 18 21  2  0     0  0
  2 23  1  6     0  0
  3 24  1  1     0  0
  4 25  1  1     0  0
 12 26  1  6     0  0
 18 27  1  0     0  0
  8 28  1  6     0  0
 27 29  1  0     0  0
 15 30  1  1     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  7 32  1  6     0  0
M  END
> <ID>
CHEBI:80892

> <NAME>
Picrasin E

> <STAR>
2

> <FORMULA>
C22H30O7

> <MASS>
406.46940

> <MONOISOTOPIC_MASS>
406.19915

> <CHARGE>
0

> <SMILES>
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C

> <INCHI>
InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1

> <INCHIKEY>
MPKJVOULXZBGDT-ATNJLCLCSA-N

> <CAS_REGISTRY_NUMBER>
33204-38-5

> <KEGG_COMPOUND_ACCESSION>
C17052

$$$$