CDK     1030232202

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  6  0  0  0 
 11 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  8  1  0  0  0  0 
 12 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:216778

> <NAME>
Xylaolide A

> <STAR>
2

> <IUPAC_NAME>
(8S)-8-ethyl-5-hydroxy-3-(hydroxymethyl)-6,7,8,8a-tetrahydrochromen-2-one

> <FORMULA>
C12H16O4

> <MASS>
224.256

> <MONOISOTOPIC_MASS>
224.10486

> <CHARGE>
0

> <SMILES>
O=C1OC2C(=C(O)CC[C@@H]2CC)C=C1CO

> <INCHI>
InChI=1S/C12H16O4/c1-2-7-3-4-10(14)9-5-8(6-13)12(15)16-11(7)9/h5,7,11,13-14H,2-4,6H2,1H3/t7-,11?/m0/s1

> <INCHIKEY>
KPDHBJMYFIFZIJ-RGENBBCFSA-N

$$$$