Summary

IMPPAT Phytochemical identifier: IMPHY012020

Phytochemical name: Acetylcholine

Synonymous chemical names:
acetyl-choline, acetylcholine, choline, acetyl

External chemical identifiers:
CID:187, ChEMBL:CHEMBL667, ChEBI:15355, ZINC:ZINC000003079336, FDASRS:N9YNS0M02X, SureChEMBL:SCHEMBL3216

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Chemical structure information

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

DeepSMILES:
CC=O)OCC[N+]C)C)C

Functional groups:
COC(C)=O, C[N+](C)(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Quaternary ammonium salts

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.192

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Covalent inhibitor information

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Chemical structure download