ChEBI
  Marvin  09290512232D          

 11 10  0  0  0  0            999 V2000
    6.2353   -4.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -4.1332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9587   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -4.1365    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    7.6726   -4.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -3.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -4.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146   -3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050   -4.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  1   4   1
M  END
> <ID>
CHEBI:6804

> <NAME>
methacholine

> <DEFINITION>
A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis.

> <STAR>
3

> <SYNONYM>
Methacholine; MCh; Acetylmethylcholine; Acetyl-beta-methylcholine

> <IUPAC_NAME>
2-acetyloxy-N,N,N-trimethylpropan-1-aminium

> <FORMULA>
C8H18NO2

> <MASS>
160.23406

> <MONOISOTOPIC_MASS>
160.13321

> <CHARGE>
1

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

> <INCHI>
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1

> <INCHIKEY>
NZWOPGCLSHLLPA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1769932

> <CAS_REGISTRY_NUMBER>
55-92-5

> <CHEMIDPLUS>
55-92-5

> <DRUGBANK_ACCESSION>
DB06709

> <KEGG_COMPOUND_ACCESSION>
C07471

> <LINCS_ACCESSION>
LSM-6405

> <WIKIPEDIA_ACCESSION>
Methacholine

> <PUBMED_CITATION>
12128066; 15275856; 15694846; 16477439; 18775882; 19589828; 22826043; 22981792; 23429803; 8124805; 8420242

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