ChEBI


 21 22  0  0  1  0  0  0  0  0  1 V2000
    9.8983   -7.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -7.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501   -7.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -8.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5501   -8.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -7.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432   -9.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -7.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432   -7.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -8.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777   -7.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8432   -8.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949   -7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949   -8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1432   -8.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1432   -9.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7914   -8.2330    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  END
> <ID>
CHEBI:16741

> <NAME>
4-(beta-D-glucosyloxy)benzoic acid

> <DEFINITION>
A β-D-glucoside of 4-hydroxybenzoic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1776; CHEBI:20294

> <SYNONYM>
p-hydroxybenzoic acid beta-D-glucopyranoside; p-hydroxybenzoic acid 4-O-beta-D-glucopyranoside; 4-O-beta-D-glucopyranosyl-p-hydroxybenzoic acid; 4-hydroxybenzoic acid 4-O-beta-D-glucopyranoside; 4-Hydroxybenzoate-O-glucoside; 4-(beta-D-glucopyranosyloxy)benzoic acid

> <IUPAC_NAME>
4-(beta-D-glucopyranosyloxy)benzoic acid

> <FORMULA>
C13H16O8

> <MASS>
300.26134

> <MONOISOTOPIC_MASS>
300.08452

> <CHARGE>
0

> <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)/t8-,9-,10+,11-,13-/m1/s1

> <INCHIKEY>
XSSDYIMYZONMBL-BZNQNGANSA-N

> <REAXYS_REGISTRY_NUMBER>
33159

> <KEGG_COMPOUND_ACCESSION>
C03993

> <PUBMED_CITATION>
15675800; 17827684; 18348529

$$$$