Marvin  02270622262D          

  8  7  0  0  0  0            999 V2000
   -0.0727   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.0911    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7872    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.0911    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    1.4387   -0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   7   1
M  END
> <ID>
CHEBI:17059

> <NAME>
2-methylcholine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11617; CHEBI:1202; CHEBI:19694

> <SYNONYM>
beta-Methylcholine; beta-methylcholine; 2-methylcholine; 2-Methylcholine

> <IUPAC_NAME>
2-hydroxy-N,N,N-trimethylpropanaminium

> <FORMULA>
C6H16NO

> <MASS>
118.19738

> <MONOISOTOPIC_MASS>
118.12264

> <CHARGE>
1

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

> <INCHI>
InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1

> <INCHIKEY>
JPKKMFOXWKNEEN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1738004

> <CAS_REGISTRY_NUMBER>
7562-87-0

> <GMELIN_REGISTRY_NUMBER>
362803

> <CHEMIDPLUS>
7562-87-0

> <KEGG_COMPOUND_ACCESSION>
C02224

$$$$