Ketcher 10071615342D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
   15.5236   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5236   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6575   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7916   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7916   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3275   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3275   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9255   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9255   -5.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   -6.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -5.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -3.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -2.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574   -2.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  7  8  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 12  1  0     0  0
  7 13  1  1     0  0
  8 14  1  6     0  0
 10 15  1  1     0  0
 12 16  1  6     0  0
 11 17  1  1     0  0
 18 17  1  0     0  0
  5 13  1  0     0  0
 19 17  2  0     0  0
  3 20  1  0     0  0
M  CHG  1  18  -1
M  END
> <ID>
CHEBI:133691

> <NAME>
catechol beta-D-glucuronide(1-)

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

> <STAR>
3

> <SYNONYM>
catechol glucuronide(1-); catechol glucuronide; catechol glucuronidate; catechol beta-glucuronide(1-); catechol beta-glucuronidate; catechol beta-D-glucuronidate; 2-hydroxyphenyl beta-D-glucosiduronate

> <IUPAC_NAME>
2-hydroxyphenyl beta-D-glucopyranosiduronate

> <FORMULA>
C12H13O8

> <MASS>
285.227

> <MONOISOTOPIC_MASS>
285.06159

> <CHARGE>
-1

> <SMILES>
C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O

> <INCHI>
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1

> <INCHIKEY>
ICPYZFZFSLTYID-GOVZDWNOSA-M

$$$$