Ketcher 08101512482D 1   1.00000     0.00000     0

 18 17  0     0  0            999 V2000
   13.5068   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3734   -5.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2399   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093   -6.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -6.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424   -5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0424   -6.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1759   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1759   -7.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757   -5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   -5.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -5.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   -4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
  9  8  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
  4 12  1  0     0  0
  5 13  1  0     0  0
 15 14  1  0     0  0
 10 15  1  0     0  0
 14 16  1  0     0  0
 16  1  1  0     0  0
 16 17  2  0     0  0
 15 18  1  0     0  0
M  END
> <ID>
CHEBI:87428

> <NAME>
ethyl 3-hydroxytridecanoate

> <DEFINITION>
A long-chain fatty acid ethyl ester of 3-hydroxytridecanoic acid.

> <STAR>
3

> <SYNONYM>
3-hydroxy-tridecanoic acid ethyl ester

> <IUPAC_NAME>
ethyl 3-hydroxytridecanoate

> <FORMULA>
C15H30O3

> <MASS>
258.39690

> <MONOISOTOPIC_MASS>
258.21949

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCC(O)CC(=O)OCC

> <INCHI>
InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3

> <INCHIKEY>
LOFDGMSAUOHYLH-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1783172

$$$$