Marvin  11051215422D          

 16 15  0  0  0  0            999 V2000
   12.4118   -9.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   -7.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118  -11.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1262  -10.4042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2684   -9.5791    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6973   -9.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9830   -9.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8408   -8.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1262   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973  -10.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540   -9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5551   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -8.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118  -10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540   -9.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2684  -10.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <ID>
CHEBI:7676

> <NAME>
O-butanoylcarnitine

> <DEFINITION>
A C4-acylcarnitine  that is the O-butanoyl derivative of carnitine.

> <STAR>
3

> <SYNONYM>
O-butyrylcarnitine; Butyrylcarnitine

> <IUPAC_NAME>
3-(butanoyloxy)-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C11H21NO4

> <MASS>
231.28870

> <MONOISOTOPIC_MASS>
231.14706

> <CHARGE>
0

> <SMILES>
CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI>
InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3

> <INCHIKEY>
QWYFHHGCZUCMBN-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1879339

> <KEGG_COMPOUND_ACCESSION>
C02862

> <PUBMED_CITATION>
22770225

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