Marvin  02240616392D          

 10  9  0  0  0  0            999 V2000
   -0.2682    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.1722    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -0.9826   -0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  CHG  1   2   1
M  END
> <ID>
CHEBI:15355

> <NAME>
acetylcholine

> <DEFINITION>
Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40559; CHEBI:2416; CHEBI:12686; CHEBI:13715; CHEBI:22197

> <SYNONYM>
O-Acetylcholine; choline acetate; Azetylcholin; ACh; acetylcholine; ACETYLCHOLINE; Acetylcholine

> <IUPAC_NAME>
2-acetyloxy-N,N,N-trimethylethanaminium

> <FORMULA>
C7H16NO2

> <MASS>
146.20748

> <MONOISOTOPIC_MASS>
146.11756

> <CHARGE>
1

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

> <INCHI>
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

> <INCHIKEY>
OIPILFWXSMYKGL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1764436

> <CAS_REGISTRY_NUMBER>
51-84-3

> <GMELIN_REGISTRY_NUMBER>
326108

> <CHEMIDPLUS>
51-84-3

> <DRUGBANK_ACCESSION>
DB03128

> <KEGG_COMPOUND_ACCESSION>
C01996

> <LINCS_ACCESSION>
LSM-5888

> <PDBECHEM_ACCESSION>
ACH

> <WIKIPEDIA_ACCESSION>
Acetylcholine

> <PUBMED_CITATION>
14764638; 15014918; 15231705; 15361288; 18050502; 18407448; 19255787; 20963497; 21130809; 21246223; 21545631; 21601579

$$$$