ChEBI
  Marvin  02090617102D          

 21 22  0  0  1  0            999 V2000
   10.8795   -8.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8795   -9.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1594   -7.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5959   -7.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594   -9.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5959   -9.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4469   -8.2228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3083   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4469   -9.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1594  -10.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382   -7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083   -9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -7.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382   -9.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -8.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0172   -9.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7335   -9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4460   -9.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4460  -10.2884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1585   -9.0491    0.0000 O   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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  6  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7  9  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  1  20  -1
M  END
> <ID>
CHEBI:11935

> <NAME>
4-(beta-D-glucosyloxy)benzoate

> <DEFINITION>
A benzoate resulting from the removal of a proton from the carboxylic acid group of 4-(β-D-glucosyloxy)benzoic acid.

> <STAR>
3

> <SYNONYM>
4-(beta-D-Glucosyloxy)benzoate; 4-(beta-D-glucosyloxy)benzoate

> <IUPAC_NAME>
4-(beta-D-glucopyranosyloxy)benzoate

> <FORMULA>
C13H15O8

> <MASS>
299.25340

> <MONOISOTOPIC_MASS>
299.07724

> <CHARGE>
-1

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1

> <INCHIKEY>
XSSDYIMYZONMBL-BZNQNGANSA-M

> <KEGG_COMPOUND_ACCESSION>
C03993

$$$$