CDK     1030232203

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 O   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
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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
    0.0000   -1.2375    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
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -0.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 O   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
   -1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4750    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 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  2  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 13 16  2  0  0  0  0 
 13 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 17 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 19 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:225199

> <NAME>
Rhizoctonic acid

> <STAR>
2

> <IUPAC_NAME>
5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid

> <FORMULA>
C17H16O7

> <MASS>
332.308

> <MONOISOTOPIC_MASS>
332.08960

> <CHARGE>
0

> <SMILES>
O=C(O)C1=C(C(OC)=CC(=C1)O)C(=O)C2=C(OC)C=C(C)C=C2O

> <INCHI>
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(5-8)23-2)16(20)14-10(17(21)22)6-9(18)7-13(14)24-3/h4-7,18-19H,1-3H3,(H,21,22)

> <INCHIKEY>
WAVNWOVGGNONJD-UHFFFAOYSA-N

$$$$