Ketcher 07051610552D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   12.4250  -22.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4309  -21.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5543  -22.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2840  -22.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955  -22.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5543  -23.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246  -22.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6834  -24.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8188  -23.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564  -22.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9479  -24.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
  9  8  1  0     0  0
 11  9  1  0     0  0
M  CHG  1   4  -1
M  END
> <ID>
CHEBI:36241

> <NAME>
3,4-dihydroxybenzoate

> <DEFINITION>
A dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11694; CHEBI:14955; CHEBI:19878

> <SYNONYM>
4,5-dihydroxybenzoate; 3,4-Dihydroxybenzoate; 3,4-dihydroxybenzoate

> <IUPAC_NAME>
3,4-dihydroxybenzoate

> <FORMULA>
C7H5O4

> <MASS>
153.112

> <MONOISOTOPIC_MASS>
153.01933

> <CHARGE>
-1

> <SMILES>
C(=O)(C1=CC(=C(C=C1)O)O)[O-]

> <INCHI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1

> <INCHIKEY>
YQUVCSBJEUQKSH-UHFFFAOYSA-M

> <REAXYS_REGISTRY_NUMBER>
4921766

> <DRUGBANK_ACCESSION>
DB03946

> <KEGG_COMPOUND_ACCESSION>
C00230

> <METACYC_ACCESSION>
3-4-DIHYDROXYBENZOATE

$$$$