Ketcher 10031615232D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
   13.4429   -5.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -5.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4429   -8.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -7.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -7.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448   -5.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -4.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4429   -7.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   -6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3089   -6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769   -5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3089   -5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109   -5.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -4.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3089   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0410   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3089   -2.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0410   -2.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0     0  0
  1 12  1  0     0  0
 12  2  1  1     0  0
  2 14  1  0     0  0
  8  3  1  1     0  0
  9  4  1  6     0  0
 10  5  1  6     0  0
  6 13  1  0     0  0
  7 13  2  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  1  1     0  0
 14 15  2  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16 18  2  0     0  0
 17 19  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:133576

> <NAME>
p-tolyl beta-D-glucuronide(1-)

> <DEFINITION>
A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl β-D-glucuronide.

> <STAR>
3

> <SYNONYM>
p-tolyl beta-D-glucuronidate; p-cresyl glucuronide(1-); p-cresyl glucuronidate; p-cresyl beta-D-glucuronide(1-); p-cresyl beta-D-glucuronidate; p-cresol glucuronide(1-); p-cresol glucuronidate; p-cresol beta-D-glucuronide(1-); p-cresol beta-D-glucuronidate

> <IUPAC_NAME>
4-methylphenyl beta-D-glucopyranosiduronate

> <FORMULA>
C13H15O7

> <MASS>
283.255

> <MONOISOTOPIC_MASS>
283.08233

> <CHARGE>
-1

> <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O

> <INCHI>
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/p-1/t8-,9-,10+,11-,13+/m0/s1

> <INCHIKEY>
JPAUCQAJHLSMQW-XPORZQOISA-M

$$$$