Mol:LBG03gcg:g:R:g

16 15  0  0  0  0  0  0  0  0999 V2000 
  -5.1902   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.1034   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7304   -1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.6179    0.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.7249    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.7249   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.7249   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.6761   -0.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   4.4330   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   4.3845    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   5.1902   -0.4755    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0 
   4.4330    0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   4.3845    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   5.1417    0.9997    0.0000 R2  0  0  0  0  0  0  0  0  0  0  0  0 
   1.8223   -0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   1.8999   -1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 4  5  1  0 
 8  9  1  0 
 9 11  1  0 
 9 12  2  0 
10 13  2  0 
10 14  1  0 
 5  6  1  6 
 6  7  1  6 
 6 15  1  1 
 6  8  1  1 
 1  2  1  0 
 7 16  1  0 
 4 10  1  0 
 3 16  1  0 
 2  3  1  0 

A 1 Glcb1 A 2 3Glca1 A 3 2Glca1 S SKP 5 ID LBG03gcg:ggggggggg:R:ggggggggg:01 FORMULA C8H12O5R1R2 EXACTMASS 280.051773494 AVERAGEMASS 280.16118 SMILES CCCOCC([H])(COC(=O)[R2])OC(=O)[R1] M END