ISISHOST03240423232D 1   1.00000     0.00000  8702

 18 19  0     1  0            999 V2000
   15.2976   -7.6913    0.0000 C   0  0  1  0  0  0           0  0  0
   15.9549   -7.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6321   -7.2054    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0419   -8.4769    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7792   -7.2276    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7299   -6.4040    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9648   -7.6862    0.0000 C   0  0  2  0  0  0           0  0  0
   14.2165   -8.4717    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0597   -6.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4126   -5.9427    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2509   -8.1001    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7612   -6.8829    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5371   -7.6898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8198   -8.1070    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5371   -6.8587    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1060   -7.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3888   -8.1105    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1026   -6.8622    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  6     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  7 12  1  1     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  7  8  1  0     0  0
  9 10  1  0     0  0
M  END
> <ID>
CHEBI:4368

> <NAME>
Dehydrongaione

> <STAR>
2

> <SYNONYM>
Dehydrongaione

> <FORMULA>
C15H20O3

> <MASS>
248.318

> <MONOISOTOPIC_MASS>
248.14124

> <CHARGE>
0

> <SMILES>
CC(C)=CC(=O)C[C@@]1(C)CC[C@H](O1)c1ccoc1

> <INCHI>
InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1

> <INCHIKEY>
QQYXBLIHHIHFCW-LSDHHAIUSA-N

> <CAS_REGISTRY_NUMBER>
41059-84-1

> <KEGG_COMPOUND_ACCESSION>
C09660

> <KNAPSACK_ACCESSION>
C00003128

$$$$