Marvin  02040816022D          

 12 12  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 12  1  0  0  0  0
  2  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  6  0  0  0
M  CHG  1  10  -1
M  END
> <ID>
CHEBI:27996

> <NAME>
(R)-4-hydroxymandelate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18671

> <IUPAC_NAME>
(2R)-hydroxy(4-hydroxyphenyl)acetate

> <FORMULA>
C8H7O4

> <MASS>
167.13878

> <MONOISOTOPIC_MASS>
167.03498

> <CHARGE>
-1

> <SMILES>
O[C@@H](C([O-])=O)c1ccc(O)cc1

> <INCHI>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1

> <INCHIKEY>
YHXHKYRQLYQUIH-SSDOTTSWSA-M

> <KEGG_COMPOUND_ACCESSION>
C05343

$$$$