Marvin  06261214252D          

 14 15  0  0  0  0            999 V2000
   12.7133   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989   -6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133   -4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4277   -6.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554   -4.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2844   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9988   -6.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858   -5.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0708   -4.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706   -5.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <ID>
CHEBI:65054

> <NAME>
3,4-methylenedioxymandelic acid

> <DEFINITION>
A 2-hydroxy monocarboxylic acid that is mandelic acid in which positions 3 and 4 on the benzene ring are substituted by a methylenedioxy group.

> <STAR>
3

> <SYNONYM>
alpha-Hydroxy-1,3-benzodioxole-5-acetic acid

> <IUPAC_NAME>
1,3-benzodioxol-5-yl(hydroxy)acetic acid

> <FORMULA>
C9H8O5

> <MASS>
196.15680

> <MONOISOTOPIC_MASS>
196.03717

> <CHARGE>
0

> <SMILES>
OC(C(O)=O)c1ccc2OCOc2c1

> <INCHI>
InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)

> <INCHIKEY>
CLUJFRCEPFNVHW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
27738-46-1

> <REAXYS_REGISTRY_NUMBER>
209546

> <CHEMIDPLUS>
27738-46-1

> <PUBMED_CITATION>
17439666

$$$$