Marvin  10050916402D          

 13 13  0  0  0  0            999 V2000
    9.3844   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710   -4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3812   -5.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065   -4.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -3.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589   -4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270   -4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -5.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:27683

> <NAME>
2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid

> <DEFINITION>
A 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1118; CHEBI:19599

> <SYNONYM>
4,alpha-dihydroxycinnamic acid; 2-hydroxy-3-(4-hydroxyphenyl)propenoic acid

> <IUPAC_NAME>
2-hydroxy-3-(4-hydroxyphenyl)acrylic acid

> <FORMULA>
C9H8O4

> <MASS>
180.15740

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
OC(=O)C(\O)=C\c1ccc(O)cc1

> <INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-

> <INCHIKEY>
GQYBCIHRWMPOOF-YVMONPNESA-N

> <REAXYS_REGISTRY_NUMBER>
2363632

> <KEGG_COMPOUND_ACCESSION>
C05350

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