314421
  CDK     0407232200

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5220    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 12  1  0  0  0  0 
  4 14  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 13  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 12  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:194552

> <NAME>
1-O-Benzoylhexopyranose

> <STAR>
2

> <IUPAC_NAME>
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate

> <FORMULA>
C13H16O7

> <MASS>
284.264

> <MONOISOTOPIC_MASS>
284.08960

> <CHARGE>
0

> <SMILES>
O1C(C(O)C(O)C(O)C1OC(=O)C2=CC=CC=C2)CO

> <INCHI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2

> <INCHIKEY>
LVFCLUMIBMHAFL-UHFFFAOYSA-N

$$$$