Marvin  02010809042D          

 12 12  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 12  1  0  0  0  0
  1  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
 11  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <ID>
CHEBI:41941

> <NAME>
(3,4-dihydroxyphenyl)acetic acid

> <DEFINITION>
A dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1386; CHEBI:41936

> <SYNONYM>
homoprotocatechuic acid; dopacetic acid; 3,4-dihydroxyphenylacetic acid; 3,4-Dihydroxyphenylacetic acid; 3,4-Dihydroxyphenyl acetic acid; 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID

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

> <FORMULA>
C8H8O4

> <MASS>
168.14672

> <MONOISOTOPIC_MASS>
168.04226

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHIKEY>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2211017

> <CAS_REGISTRY_NUMBER>
102-32-9

> <GMELIN_REGISTRY_NUMBER>
874810

> <REAXYS_REGISTRY_NUMBER>
2211017

> <CHEMIDPLUS>
102-32-9

> <DRUGBANK_ACCESSION>
DB01702

> <KEGG_COMPOUND_ACCESSION>
C01161

> <NIST_CHEMISTRY_WEBBOOK>
102-32-9

> <PDBECHEM_ACCESSION>
DHY

> <WIKIPEDIA_ACCESSION>
DOPAC

> <PUBMED_CITATION>
11251641; 11681538; 11868042; 15212971; 15862791; 18706927; 19191673; 22770225; 4420192

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