Marvin  05080815272D          

 10  9  0  0  1  0            999 V2000
   17.1532  -10.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -8.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -9.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0110  -10.1673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8676   -9.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8676   -8.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1695  -10.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5820  -10.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9945  -10.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7914  -11.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  3  2  2  0  0  0  0
  8  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <ID>
CHEBI:49256

> <NAME>
(S)-2-acetyl-2-hydroxybutanoate

> <STAR>
3

> <SYNONYM>
(S)-2-Hydroxy-2-ethyl-3-oxobutanoate; (S)-2-ethyl-2-hydroxy-3-oxobutanoate; (S)-2-acetyl-2-hydroxybutyrate; (S)-2-Aceto-2-hydroxybutanoate

> <IUPAC_NAME>
(2S)-2-ethyl-2-hydroxy-3-oxobutanoate

> <FORMULA>
C6H9O4

> <MASS>
145.13326

> <MONOISOTOPIC_MASS>
145.05063

> <CHARGE>
-1

> <SMILES>
CC[C@](O)(C(C)=O)C([O-])=O

> <INCHI>
InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1

> <INCHIKEY>
VUQLHQFKACOHNZ-LURJTMIESA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3604112

> <KEGG_COMPOUND_ACCESSION>
C06006

$$$$