Ketcher 05192314282D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    5.6287   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9588   -0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928    0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626   -3.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  6  2  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
  9 12  2  0     0  0
  2 13  1  0     0  0
  1 14  1  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:88402

> <NAME>
vanilpyruvic acid

> <DEFINITION>
A 2-oxo monocarboxylic acid that is  3,4-dihydroxyphenylpyruvic acid in which the hydroxy group at position 3 is substituted by a methoxy group.

> <STAR>
3

> <SYNONYM>
vanylpyruvic acid; vanil pyruvic acid; guaiacylpyruvic acid; 4-hydroxy-3-methoxyphenylpyruvic acid; 4-hydroxy-3-methoxy-alpha-oxobenzenepropanoic acid; 3-methoxy-4-hydroxyphenylpyruvic acid; (4-hydroxy-3-methoxyphenyl)pyruvic acid

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

> <FORMULA>
C10H10O5

> <MASS>
210.185

> <MONOISOTOPIC_MASS>
210.05282

> <CHARGE>
0

> <SMILES>
COC1=CC(CC(=O)C(O)=O)=CC=C1O

> <INCHI>
InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

> <INCHIKEY>
YGQHQTMRZPHIBB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1081-71-6

> <REAXYS_REGISTRY_NUMBER>
2697319

> <PUBMED_CITATION>
14187485; 16288991; 1759713; 28856; 5962916; 657406; 709835; 714986; 716472

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