CDK     1030232202

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.4296    1.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337   -0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566    1.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5269   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  2  0  0  0  0 
 10 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 18 15  1  0  0  0  0 
 19 16  1  0  0  0  0 
 18 20  1  6  0  0  0 
 19 21  1  0  0  0  0 
 19 22  1  6  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 25 28  1  0  0  0  0 
  7 10  1  0  0  0  0 
 13 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:216891

> <NAME>
PI-220

> <STAR>
2

> <IUPAC_NAME>
(2S,3R)-4-hydroxy-3-[(E)-4-hydroxy-4-methylpent-2-enyl]-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzouran-6,9-dione

> <FORMULA>
C22H26O6

> <MASS>
386.444

> <MONOISOTOPIC_MASS>
386.17294

> <CHARGE>
0

> <SMILES>
O=C1C(OC)=C(C(=O)C2=C1C=C(O)C3=C2O[C@@H](C)[C@@]3(C/C=C/C(O)(C)C)C)C

> <INCHI>
InChI=1S/C22H26O6/c1-11-17(24)15-13(18(25)19(11)27-6)10-14(23)16-20(15)28-12(2)22(16,5)9-7-8-21(3,4)26/h7-8,10,12,23,26H,9H2,1-6H3/b8-7+/t12-,22-/m0/s1

> <INCHIKEY>
BOPUOIHQJXMJIR-VIVTXNIKSA-N

$$$$