Marvin  05281210342D          

 19 20  0  0  1  0            999 V2000
    9.2125   -5.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2125   -5.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4979   -4.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -6.2770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7835   -5.0395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7835   -5.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9269   -4.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -7.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -3.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -3.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2125   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2125   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 11 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <ID>
CHEBI:64681

> <NAME>
phenol O-(beta-D-glucuronide)

> <DEFINITION>
A β-D-glucosiduronic acid that is the glucuronide conjugate of phenol.

> <STAR>
3

> <SYNONYM>
phenyl glucuronide; phenyl beta-glucuronide; phenyl beta-D-glucuronide; phenyl beta-D-glucosiduronic acid; Phenyl beta-D-glucopyranosiduronic acid

> <IUPAC_NAME>
phenyl beta-D-glucopyranosiduronic acid

> <FORMULA>
C12H14O7

> <MASS>
270.23540

> <MONOISOTOPIC_MASS>
270.07395

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1

> <INCHI>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1

> <INCHIKEY>
WVHAUDNUGBNUDZ-GOVZDWNOSA-N

> <CAS_REGISTRY_NUMBER>
17685-05-1

> <REAXYS_REGISTRY_NUMBER>
89117

> <CHEMIDPLUS>
17685-05-1

> <PUBMED_CITATION>
18420782; 20020864; 212246; 3770959; 3875188; 6880243

$$$$