Ketcher 07051610542D 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  END
> <ID>
CHEBI:36062

> <NAME>
3,4-dihydroxybenzoic acid

> <DEFINITION>
A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1380; CHEBI:41912; CHEBI:16798; CHEBI:19879; CHEBI:20270; CHEBI:20272

> <SYNONYM>
Protocatehuic acid; Protocatechuic acid; Protocatechuic acid; 4-Carboxy-1,2-dihydroxybenzene; 4,5-Dihydroxybenzoic acid; 3,4-Dihydroxybenzoic acid

> <IUPAC_NAME>
3,4-dihydroxybenzoic acid

> <FORMULA>
C7H6O4

> <MASS>
154.120

> <MONOISOTOPIC_MASS>
154.02661

> <CHARGE>
0

> <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)

> <INCHIKEY>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
99-50-3

> <REAXYS_REGISTRY_NUMBER>
1448841

> <CHEMIDPLUS>
99-50-3

> <KEGG_COMPOUND_ACCESSION>
C00230

> <KNAPSACK_ACCESSION>
C00002668

> <METACYC_ACCESSION>
3-4-DIHYDROXYBENZOATE

> <NIST_CHEMISTRY_WEBBOOK>
99-50-3

> <PDBECHEM_ACCESSION>
DHB

> <WIKIPEDIA_ACCESSION>
Protocatechuic_acid

> <PUBMED_CITATION>
17709440; 19160570; 20840540; 20973550; 21569764; 21619045; 22770225

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