Marvin  06131309362D          

 14 13  0  0  0  0            999 V2000
    8.0856   -3.0390    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9422   -3.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000   -2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  1   1   1
M  END
> <ID>
CHEBI:74096

> <NAME>
caproylcholine

> <DEFINITION>
An acylcholine with an acyl group that is hexanoyl.

> <STAR>
3

> <SYNONYM>
O-hexanoylcholine; Hexanoylcholine

> <IUPAC_NAME>
2-(hexanoyloxy)-N,N,N-trimethylethanaminium

> <FORMULA>
C11H24NO2

> <MASS>
202.31380

> <MONOISOTOPIC_MASS>
202.18016

> <CHARGE>
1

> <SMILES>
CCCCCC(=O)OCC[N+](C)(C)C

> <INCHI>
InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1

> <INCHIKEY>
FKJUAGXPCITGLZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
16639-00-2

> <REAXYS_REGISTRY_NUMBER>
1783133

> <CHEMIDPLUS>
16639-00-2

$$$$