131831742
  CDK     0407221459

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9509    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4 14  2  0  0  0  0 
  5 15  1  0  0  0  0 
  6 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:190906

> <NAME>
2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

> <STAR>
2

> <IUPAC_NAME>
2-oxo-3-(3,4,5-trihydroxyphenyl)propanoic acid

> <FORMULA>
C9H8O6

> <MASS>
212.157

> <MONOISOTOPIC_MASS>
212.03209

> <CHARGE>
0

> <SMILES>
OC1=CC(CC(=O)C(O)=O)=CC(O)=C1O

> <INCHI>
InChI=1S/C9H8O6/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,10-11,13H,3H2,(H,14,15)

> <INCHIKEY>
NDUHWAKMXZOUFX-UHFFFAOYSA-N

$$$$