Ketcher 01062014452D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
   10.3128   -3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3128   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790   -4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0449   -3.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3128   -6.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0449   -5.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5809   -5.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9110   -4.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429   -4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810   -2.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  2  7  1  1     0  0
  6  8  1  0     0  0
  4  9  1  1     0  0
  5 10  1  6     0  0
  3 11  1  6     0  0
 12 13  1  0     0  0
 14 13  1  0     0  0
 13 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 14 18  2  0     0  0
 12 19  2  0     0  0
 12  8  1  0     0  0
 14 20  1  0     0  0
  7 21  1  0     0  0
M  END
> <ID>
CHEBI:133564

> <NAME>
D-glucosyl salicylate

> <DEFINITION>
A benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose.

> <STAR>
3

> <SYNONYM>
salicylate-D-glucose ester; 1-O-salicyl-D-glucose; 1-O-(2-hydroxybenzoyl)-D-glucose

> <IUPAC_NAME>
1-O-(2-hydroxybenzoyl)-D-glucopyranose

> <FORMULA>
C13H16O8

> <MASS>
300.263

> <MONOISOTOPIC_MASS>
300.08452

> <CHARGE>
0

> <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO

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

> <INCHIKEY>
XNHKMZHWRNMFCU-TWEVDUBQSA-N

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