Ketcher 07071515152D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   11.2540   -4.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8520   -3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880   -8.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -5.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861   -4.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861   -3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540   -7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -6.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540   -6.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -8.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861   -6.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9861   -7.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  5  9  1  0     0  0
  6  7  1  0     0  0
  8 10  1  0     0  0
  8 11  2  0     0  0
  9 10  2  0     0  0
  9 12  1  0     0  0
 11 13  1  0     0  0
 12 13  2  0     0  0
M  END
> <ID>
CHEBI:86369

> <NAME>
3-(3-hydroxyphenyl)-3-hydroxypropanoic acid

> <DEFINITION>
A dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3.

> <STAR>
3

> <SYNONYM>
HPHPA; beta-(m-Hydroxyphenyl)hydracrylic acid; b-(m-Hydroxyphenyl)hydracrylic acid; 3-Hydroxyphenyl-hydracrylic acid; 3-Hydroxy-3-(3-hydroxyphenyl)propionic acid; 3-(m-Hydroxyphenyl)hydracrylic acid; 3-(3-Hydroxyphenyl)hydracrylic acid; 3-(3-Hydroxyphenyl)-3-hydroxypropionic acid; 3'-Hydroxyphenylhydracrylic acid; (3-Hydroxyphenyl)hydracrylic acid

> <IUPAC_NAME>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <FORMULA>
C9H10O4

> <MASS>
182.17330

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
OC(CC(O)=O)c1cccc(O)c1

> <INCHI>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

> <INCHIKEY>
KHTAGVZHYUZYMF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3247-75-4

> <REAXYS_REGISTRY_NUMBER>
3201161

> <CHEMIDPLUS>
3247-75-4

$$$$