853696
  CDK     0602212311

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8075    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0 
  2 11  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3 10  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  9  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:173981

> <NAME>
3-Hydroxy-4-methoxymandelate

> <STAR>
2

> <IUPAC_NAME>
(2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid

> <FORMULA>
C9H10O5

> <MASS>
198.174

> <MONOISOTOPIC_MASS>
198.05282

> <CHARGE>
0

> <SMILES>
O[C@H](C1=CC(O)=C(OC)C=C1)C(O)=O

> <INCHI>
InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1

> <INCHIKEY>
PXMUSCHKJYFZFD-MRVPVSSYSA-N

$$$$