5316639
  CDK     1019211303

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.2365    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0 
  1 13  1  0  0  0  0 
 13  2  1  1  0  0  0 
  2 15  1  0  0  0  0 
  9  3  1  1  0  0  0 
 10  4  1  6  0  0  0 
 11  5  1  6  0  0  0 
  6 14  1  0  0  0  0 
  7 16  1  0  0  0  0 
  7 20  1  0  0  0  0 
  8 17  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  1  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  1  0  0  0  0 
 19 20  2  0  0  0  0 
M  END
> <ID>
CHEBI:181092

> <NAME>
2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one

> <STAR>
2

> <IUPAC_NAME>
2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one

> <FORMULA>
C12H16O8

> <MASS>
288.252

> <MONOISOTOPIC_MASS>
288.08452

> <CHARGE>
0

> <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=CC2=O)C)CO

> <INCHI>
InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1

> <INCHIKEY>
YGSIRXHFAUFUEJ-GPTQDWHKSA-N

$$$$