Marvin  10120912202D          

 13 13  0  0  0  0            999 V2000
   10.7682  -11.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7682  -12.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827  -12.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -12.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971  -11.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827  -11.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9264  -11.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6409  -11.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664  -10.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6410  -12.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827  -13.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0537  -12.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7583  -13.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:545959

> <NAME>
homovanillic acid

> <DEFINITION>
A monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5758

> <SYNONYM>
Vanillacetic acid; HVA; Homovanillic acid; 4-Hydroxy-3-methoxybenzeneacetic acid; 3-Methoxy-4-hydroxyphenylacetic acid; 3-Methoxy-4-hydroxyphenylacetate; (4-hydroxy-3-methoxyphenyl)acetic acid

> <IUPAC_NAME>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <FORMULA>
C9H10O4

> <MASS>
182.17330

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
COc1cc(CC(O)=O)ccc1O

> <INCHI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <INCHIKEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
306-08-1

> <REAXYS_REGISTRY_NUMBER>
2213447

> <CHEMIDPLUS>
306-08-1

> <KEGG_COMPOUND_ACCESSION>
C05582

> <KNAPSACK_ACCESSION>
C00029504

> <METACYC_ACCESSION>
CPD-7651

> <WIKIPEDIA_ACCESSION>
Homovanillic_acid

> <PUBMED_CITATION>
14688447; 24007816; 24416192; 24423636; 8353435

$$$$