Mrv0541 03061415332D          

 10 10  0  0  0  0            999 V2000
   10.4120   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6975   -3.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264   -3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8409   -1.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8409   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5553   -2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4120   -3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119   -4.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:10589

> <NAME>
m-toluic acid

> <DEFINITION>
A methylbenzoic acid carrying a methyl substituent at position 3.

> <STAR>
3

> <SYNONYM>
meta-Toluic acid; m-Toluylic acid; m-Toluic Acid; beta-Methylbenzoic acid; beta-Bethylbenzoic acid; 3-toluic acid

> <IUPAC_NAME>
3-methylbenzoic acid

> <FORMULA>
C8H8O2

> <MASS>
136.14790

> <MONOISOTOPIC_MASS>
136.05243

> <CHARGE>
0

> <SMILES>
Cc1cccc(c1)C(O)=O

> <INCHI>
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHIKEY>
GPSDUZXPYCFOSQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
970526

> <CAS_REGISTRY_NUMBER>
99-04-7

> <REAXYS_REGISTRY_NUMBER>
970526

> <CHEMIDPLUS>
99-04-7

> <KEGG_COMPOUND_ACCESSION>
C07211

> <METACYC_ACCESSION>
CPD-8775

> <WIKIPEDIA_ACCESSION>
M-Toluic_acid

> <PUBMED_CITATION>
11339298; 11470206; 22251573; 22451532; 2489427

$$$$