Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001735

Phytochemical name: Acetylcholine

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

External chemical identifiers:
CID:CID_187, ChEMBL:CHEMBL667, ChEBI: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

Link to spectral information:
MSBNK-Keio_Univ-KO002182, MSBNK-RIKEN-PR100098, MSBNK-Keio_Univ-KO002181, MSBNK-RIKEN-PR100099, MSBNK-Keio_Univ-KO002179, MSBNK-Keio_Univ-KO002178, MSBNK-IPB_Halle-PB000347, MSBNK-Keio_Univ-KO002180

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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-Likeness score: 1.192

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Chemical structure download