Ketcher 08191914442D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    2.8660   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  1 13  1  0     0  0
  2 10  1  0     0  0
  2 14  1  0     0  0
  3 12  1  0     0  0
  4 12  2  0     0  0
  5  6  2  0     0  0
  5  7  1  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
  7 12  1  0     0  0
  8 10  2  0     0  0
  9 11  2  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:86655

> <NAME>
homoveratric acid

> <DEFINITION>
A phenylacetic acid substituted at positions 3 and 4 by methoxy groups.

> <STAR>
3

> <SYNONYM>
homoveratrumic acid; 3,4-dimethoxyphenylacetic acid; 3,4-dimethoxybenzeneacetic acid; 2-(3,4-dimethoxyphenyl)ethanoic acid; 2-(3,4-dimethoxyphenyl)acetic acid

> <IUPAC_NAME>
(3,4-dimethoxyphenyl)acetic acid

> <FORMULA>
C10H12O4

> <MASS>
196.202

> <MONOISOTOPIC_MASS>
196.07356

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)

> <INCHIKEY>
WUAXWQRULBZETB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
93-40-3

> <REAXYS_REGISTRY_NUMBER>
1110282

> <CHEMIDPLUS>
93-40-3

> <NIST_CHEMISTRY_WEBBOOK>
93-40-3

> <PUBMED_CITATION>
10834300; 14311254; 19812218; 588645; 7059639

$$$$