CDK     1023151740

 13 13  0  0  0  0  0  0  0  0999 V2000
   10.0095   -6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0095   -7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -7.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -4.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239   -3.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -3.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -7.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516   -7.3975    0.0000 C   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  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  1  0  0  0  0 
 10  9  1  0  0  0  0 
 11  9  2  0  0  0  0 
 12  6  1  0  0  0  0 
 13 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:88439

> <NAME>
3-Methoxybenzenepropanoic acid

> <STAR>
2

> <SYNONYM>
m-Methoxyhydrocinnamic acid; m-Methoxyhydrocinnamate; 3-Methoxydihydrocinnamic acid; 3-Methoxydihydrocinnamate; 3-Methoxybenzenepropionic acid; 3-Methoxybenzenepropionate; 3-Methoxybenzenepropanoate; 3-(m-Methoxyphenyl)propionic acid; 3-(m-Methoxyphenyl)propionate; 3-(3-Methoxyphenyl)propionic acid; 3-(3-Methoxyphenyl)propionate; 3-(3-methoxyphenyl)propanoic acid; 3-(3-Methoxyphenyl)propanoic acid; 3-(3-Methoxyphenyl)propanoate

> <FORMULA>
C10H12O3

> <MASS>
180.201

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
C=1C=CC(=CC1CCC(O)=O)OC

> <INCHI>
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)

> <INCHIKEY>
BJJQJLOZWBZEGA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
10516-71-9

> <PUBMED_CITATION>
8087979

$$$$