Marvin  11290722462D          

 12 12  0  0  0  0            999 V2000
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  3  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  3  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <ID>
CHEBI:44747

> <NAME>
homogentisic acid

> <DEFINITION>
A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44744; CHEBI:5755

> <SYNONYM>
Homogentisic acid; 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID; 2,5-Dihydroxyphenylacetic acid

> <IUPAC_NAME>
(2,5-dihydroxyphenyl)acetic acid

> <FORMULA>
C8H8O4

> <MASS>
168.14672

> <MONOISOTOPIC_MASS>
168.04226

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1cc(O)ccc1O

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

> <INCHIKEY>
IGMNYECMUMZDDF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2692860

> <CAS_REGISTRY_NUMBER>
451-13-8

> <REAXYS_REGISTRY_NUMBER>
2692860

> <CHEMIDPLUS>
451-13-8

> <DRUGBANK_ACCESSION>
DB08327

> <KEGG_COMPOUND_ACCESSION>
C00544

> <KNAPSACK_ACCESSION>
C00007309

> <PDBECHEM_ACCESSION>
OMD

> <WIKIPEDIA_ACCESSION>
Homogentisic_acid

> <PUBMED_CITATION>
16196135; 19919097; 22850426; 23486607; 23511227; 23879342; 24373924

$$$$