Ketcher 08062014322D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   13.3322  -23.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1303  -25.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003  -23.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328  -24.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4648  -24.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297  -25.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684  -23.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622  -25.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008  -24.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978  -25.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628  -25.2748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982  -25.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601  -24.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602  -24.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968  -24.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352  -22.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  2 10  1  0     0  0
  3  4  1  0     0  0
  3  5  1  0     0  0
  4  6  2  0     0  0
  4  7  1  0     0  0
  6  8  1  0     0  0
  7  9  2  0     0  0
  8 10  2  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 11  2  1  0     0  0
 11 13  2  0     0  0
 11 14  2  0     0  0
  1 15  1  0     0  0
  1 16  2  0     0  0
M  END
> <ID>
CHEBI:149609

> <NAME>
3-[4-(sulfooxy)phenyl]propanoic acid

> <DEFINITION>
An aryl sulfate that is phenyl hydrogen sulfate substituted by a 2-carboxyethyl group at position 4. It is a human xenobiotic metabolite found in human plasma and urine after thyme consumption.

> <STAR>
3

> <SYNONYM>
hydroxyphenylpropionic acid sulfate

> <IUPAC_NAME>
3-[4-(sulfooxy)phenyl]propanoic acid

> <FORMULA>
C9H10O6S

> <MASS>
246.230

> <MONOISOTOPIC_MASS>
246.01981

> <CHARGE>
0

> <SMILES>
OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI>
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)

> <INCHIKEY>
YKAVCSNFDHAGEG-UHFFFAOYSA-N

> <AGRICOLA_CITATION>
IND605432292

> <PUBMED_CITATION>
22939267

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