Ketcher 04171515522D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   13.4189   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1526   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0310   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4189   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637   -6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1526   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973   -7.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6852   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -7.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -7.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963   -7.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  1  0     0  0
  5  1  2  0     0  0
  3  2  1  0     0  0
  2  8  1  0     0  0
  3  4  1  0     0  0
  7  3  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 15 14  1  0     0  0
M  END
> <ID>
CHEBI:22748

> <NAME>
benzyl 2-methyl-3-hydroxybutanoate

> <DEFINITION>
A fatty acid ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-hydroxy-2-methylbutanoic acid.

> <STAR>
3

> <IUPAC_NAME>
benzyl 3-hydroxy-2-methylbutanoate

> <FORMULA>
C12H16O3

> <MASS>
208.25360

> <MONOISOTOPIC_MASS>
208.10994

> <CHARGE>
0

> <SMILES>
CC(O)C(C)C(=O)OCc1ccccc1

> <INCHI>
InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3

> <INCHIKEY>
VDARBCCMTDKLBW-UHFFFAOYSA-N

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