BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Acetylcholine

Graphical representations:

Acetylcholine image

Molecular Formula: C7 H16 N O2 +

Natural Isotopic Abundance Mass: 146.20744

Mono-Isotopic Molecular Masses:

  • C12N14: 146.118103763
  • C13N14: 153.1415876276
  • C12N15: 147.1151386562
  • C13N15: 154.1386225208

InCHi String:

canonical and isomeric SMILES: CC(=O)OCC[N+](C)(C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
2-acetyloxyethyl(trimethyl)azanium

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-acetoxyethyl(trimethyl)ammonium

PUBCHEM iupac CAS NAME
2-acetyloxyethyl(trimethyl)ammonium

PubChem Substance (SID):   85164991   590084   36538549
PubChem Compound (CID):   187
KEGG: Compound ID   C01996
CAS Registry IDs:   66-23-9   51-84-3
PDB Chemical Component   ACH
Miscellaneous Databases and IDs:   ChemSpider 13871862   EINECS 200-128-9   NMRShiftDB 10017763   BioCyc ACETYLCHOLINE   Beilstein Handbook Reference 4-04-00-01446   ChemIDplus 000051843

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.