13854850
  CDK     1103211841

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3644   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4 13  1  0  0  0  0 
  5 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:183277

> <NAME>
3,4-Dimethoxymandelic acid

> <STAR>
2

> <IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-2-hydroxyacetic acid

> <FORMULA>
C10H12O5

> <MASS>
212.201

> <MONOISOTOPIC_MASS>
212.06847

> <CHARGE>
0

> <SMILES>
O(C=1C=C(C(O)C(O)=O)C=CC1OC)C

> <INCHI>
InChI=1S/C10H12O5/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)

> <INCHIKEY>
VEILRJBAXVVWRR-UHFFFAOYSA-N

$$$$