4628122
  CDK     0407221459

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0 
  1 15  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
  4 15  1  0  0  0  0 
  4 17  1  0  0  0  0 
  5 14  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7 17  2  0  0  0  0 
  8 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
 10 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 15  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 23  1  0  0  0  0 
 22 23  2  0  0  0  0 
M  END
> <ID>
CHEBI:190910

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

> <STAR>
2

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

> <FORMULA>
C13H16O10

> <MASS>
332.261

> <MONOISOTOPIC_MASS>
332.07435

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2

> <INCHIKEY>
GDVRUDXLQBVIKP-UHFFFAOYSA-N

$$$$