18 20  0  0  0  0  0  0  0  0999 V2000
   27.6909  -18.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9041  -17.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5592  -17.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3759  -19.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9274  -16.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1058  -18.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5009  -16.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4276  -18.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9817  -19.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7259  -15.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1465  -15.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3949  -17.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2934  -15.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7376  -14.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3482  -16.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5264  -18.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0685  -16.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9567  -13.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
 10 14  1  0     0  0
 11 15  2  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
  7 10  2  0     0  0
  8  9  1  0     0  0
 12 15  1  0     0  0
M  END
> <ID>
CHEBI:8213

> <NAME>
Pimpinellin

> <STAR>
2

> <SYNONYM>
Pimpinellin

> <FORMULA>
C13H10O5; C13H10O5

> <MASS>
246.216

> <MONOISOTOPIC_MASS>
246.05282

> <CHARGE>
0

> <SMILES>
COc1c(OC)c2ccc(=O)oc2c2ccoc12

> <INCHI>
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

> <INCHIKEY>
BQPRWZCEKZLBHL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
131-12-4

> <KEGG_COMPOUND_ACCESSION>
C09285

> <KNAPSACK_ACCESSION>
C00002493

> <LINCS_ACCESSION>
LSM-24980

$$$$