CDK     1030232200

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.8579   -1.2375    0.0000 O   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
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    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
    4.2869   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    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
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   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  1  0  0  0  0 
  4  6  1  6  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:209181

> <NAME>
2(S)-3′-hydroxybutan-2′-yl 2-hydroxypropanoate

> <STAR>
2

> <IUPAC_NAME>
3-hydroxybutan-2-yl (2S)-2-hydroxypropanoate

> <FORMULA>
C7H14O4

> <MASS>
162.185

> <MONOISOTOPIC_MASS>
162.08921

> <CHARGE>
0

> <SMILES>
O=C(OC(C(O)C)C)[C@@H](O)C

> <INCHI>
InChI=1S/C7H14O4/c1-4(8)6(3)11-7(10)5(2)9/h4-6,8-9H,1-3H3/t4?,5-,6?/m0/s1

> <INCHIKEY>
IYGRJVIQVSHNEI-XRVVJQKQSA-N

$$$$