Compound 116
  CDK     0719191930

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -1.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -0.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -2.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -0.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -3.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574   -1.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655   -0.5637    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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  6 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
  7 15  1  0  0  0  0 
  8 16  1  0  0  0  0 
  8 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 19 22  2  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 26  2  0  0  0  0 
 23 27  1  0  0  0  0 
  8 11  1  0  0  0  0 
 15 16  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:144290

> <NAME>
Placodiolic acid

> <STAR>
2

> <FORMULA>
C19H20O8

> <MASS>
376.358

> <MONOISOTOPIC_MASS>
376.116

> <CHARGE>
0

> <SMILES>
O=C1C(=C(O)CC2(C1(C3=C(O)C(=C(O)C(=C3O2)C)C(=O)C)C)OC)C(=O)C

> <INCHI>
InChI=1S/C19H20O8/c1-7-14(23)12(9(3)21)15(24)13-16(7)27-19(26-5)6-10(22)11(8(2)20)17(25)18(13,19)4/h22-24H,6H2,1-5H3

> <INCHIKEY>
VEZRSCFWYNSNPR-UHFFFAOYSA-N

$$$$