CDK     1030232203

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8579    1.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.1270    0.0000 C   0  0  1  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
    5.7455    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  1  1  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  6  0  0  0 
 11 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7  6  1  1  0  0  0 
  7 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:225029

> <NAME>
Sarcosone A

> <STAR>
2

> <IUPAC_NAME>
(1R,5R,6R)-5-hydroxy-4-methoxy-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <FORMULA>
C12H16O4

> <MASS>
224.256

> <MONOISOTOPIC_MASS>
224.10486

> <CHARGE>
0

> <SMILES>
O=C1C=C(OC)[C@H](O)[C@@H]2[C@]1(O2)CC=C(C)C

> <INCHI>
InChI=1S/C12H16O4/c1-7(2)4-5-12-9(13)6-8(15-3)10(14)11(12)16-12/h4,6,10-11,14H,5H2,1-3H3/t10-,11+,12-/m0/s1

> <INCHIKEY>
YUODRAVGLILWNO-TUAOUCFPSA-N

$$$$