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COCONUT Compound

acetylcholine

CNP0584438.0 · [C7H16NO2]+ · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameacetylcholine
IUPAC Name2-acetoxyethyl(trimethyl)ammonium
COCONUT IDCNP0584438.0
CAS51-84-3, 14047-05-3
InChIKeyOIPILFWXSMYKGL-UHFFFAOYSA-N
InChIInChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
SMILESCC(=O)OCC[N+](C)(C)C

Properties

Molecular Formula[C7H16NO2]+
Molecular Weight146.21
Exact Mass146.11756
Log P (ALogP)0.26
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.42
NP-likeness1.19

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassQuaternary ammonium salts

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (14)

  1. 10.1002/PTR.2650010211
  2. 10.1002/biuz.19840140514
  3. 10.1007/BF00993737
  4. 10.1007/S11306-015-0840-5
  5. 10.1007/S11306-016-1051-4
  6. 10.1016/0022-1910(74)90023-7
  7. 10.1021/NP50052A040
  8. 10.1038/NBT.2488
  9. 10.1093/OXFORDJOURNALS.PCP.A076583
  10. 10.1093/pcp/pcn183
  11. 10.1248/CPB.35.2484
  12. 10.2307/4117899
  13. 10.3109/10408447709082600
  14. 10.5586/ASBP.1979.002

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.