CDK     1030232203

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.3057   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7536   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5268   -1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.8618    0.0000 O   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
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  1  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  2  5  1  1  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  6  0  0  0 
  6  8  1  1  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 11 10  1  0  0  0  0 
 11 12  1  6  0  0  0 
 11 13  1  0  0  0  0 
  4  6  1  0  0  0  0 
M  END
> <ID>
CHEBI:223781

> <NAME>
Isoaspinonene

> <STAR>
2

> <IUPAC_NAME>
(2R,3R,4R)-4-[(E,3S)-3-hydroxybut-1-enyl]-2-methyloxolane-3,4-diol

> <FORMULA>
C9H16O4

> <MASS>
188.223

> <MONOISOTOPIC_MASS>
188.10486

> <CHARGE>
0

> <SMILES>
O1[C@@H]([C@@H](O)[C@@](C1)(O)/C=C/[C@@H](O)C)C

> <INCHI>
InChI=1S/C9H16O4/c1-6(10)3-4-9(12)5-13-7(2)8(9)11/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7+,8+,9+/m0/s1

> <INCHIKEY>
WVNQHQYHHHQGLQ-YKWSYBCASA-N

$$$$