Ketcher 06122015152D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
   12.7028  -17.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688  -16.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349  -17.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009  -16.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669  -17.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329  -16.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329  -15.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8990  -15.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8990  -14.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650  -13.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6310  -14.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6310  -15.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650  -15.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1669  -18.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009  -18.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349  -18.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688  -18.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3009  -19.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329  -18.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  3  2  1  1     0  0
  3  4  1  0     0  0
  3 16  1  0     0  0
  4  5  1  0     0  0
  5  6  1  1     0  0
  5 14  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 13  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 14 19  1  6     0  0
 15 16  1  0     0  0
 15 18  1  1     0  0
 16 17  1  6     0  0
M  END
> <ID>
CHEBI:141411

> <NAME>
benzyl beta-D-glucopyranoside

> <DEFINITION>
A β-D-glucoside that is β-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group.

> <STAR>
3

> <SYNONYM>
phenylmethyl beta-D-glucopyranoside; benzyl-O-beta-D-glucopyranoside; 1-O-benzyl-beta-D-glucopyranose; (2R,3R,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

> <IUPAC_NAME>
benzyl beta-D-glucopyranoside

> <FORMULA>
C13H18O6

> <MASS>
270.281

> <MONOISOTOPIC_MASS>
270.11034

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](OCC=2C=CC=CC2)[C@@H]([C@H]([C@@H]1O)O)O

> <INCHI>
InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1

> <INCHIKEY>
GKHCBYYBLTXYEV-UJPOAAIJSA-N

> <CAS_REGISTRY_NUMBER>
4304-12-5

> <CHEMIDPLUS>
4304-12-5

> <KNAPSACK_ACCESSION>
C00029812

> <PUBMED_CITATION>
12166983; 14709918; 15304995; 17357554; 19385179; 24761641

$$$$