Standard Compound Records

Database Entry: cq_01275

2D-Structure

3D-Structure

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Basic Information

Name:Acetylcholine;O-Acetylcholine
Synonyms:Acetylcholine;O-Acetylcholine;(2-Acetoxyethyl)trimethylammonium;2-(Acetyloxy)-N,N,N-trimethylethanaminium;2260-50-6;4-04-00-01446 (Beilstein Handbook Reference);51-84-3;60-31-1;66-23-9;927-86-6;ACETYLCHOLINE;ACh;Acetyl choline cation;Acetyl choline ion;Acetylcholinum;BRN 1764436;Choline acetate;Choline acetate (ester);EINECS 200-128-9;Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI);2-acetoxyethyl-trimethyl-ammonium;2-acetyloxyethyl-trimethyl-azanium;HMDB00895;;Acetylcholine cation;Acetylcholinium: acetyl-Choline;2-acetyloxyethyl-trimethyl-ammonium
Molecular Weight:146.20744
Formula:C7H16NO2+
CAS:2260-50-6;51-84-3;60-31-1;66-23-9;927-86-6
Isomeric SMILES:CC(=O)OCC[N+](C)(C)C
Canonical SMILES:CC(=O)OCC[N+](C)(C)C
InChI:InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 0.133 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.90 [Predicted by ALOGPS]; -3.45 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01996
PubChem SID:148633
PubChem CID:187
ChemIDplus:000051843
CHEBI:15355
HMDB:|HMDB00895|
PDB Component ID:|ACH|
MetaCyc ID:|ACETYLCHOLINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00381 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00895||

HMDB_EXPERIMENTAL_HSQC: HMDB00895||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N261225,21,22,2388N_AN_AN_AN_A
2C2251126,24,15,165566.5N_AN_A65.2
3C121926,4,5,62254.4N_AN_A54.8
4C122926,7,8,93254.4N_AN_A54.8
5C123926,10,11,124254.4N_AN_A54.8
6C2241025,18,13,146658.2N_AN_A59.2
7O18624,191010N_AN_AN_AN_A
8C419718,20,1777170.0N_AN_A173.8
9C120819,1,2,31120.7N_AN_A21.3
10O1751999N_AN_AN_AN_A
11H15425N_AN_A3.52N_AN_AN_A
12H16425N_AN_A3.52N_AN_AN_A
13H4221N_AN_A3.3N_AN_AN_A
14H5221N_AN_A3.3N_AN_AN_A
15H6221N_AN_A3.3N_AN_AN_A
16H7222N_AN_A3.3N_AN_AN_A
17H8222N_AN_A3.3N_AN_AN_A
18H9222N_AN_A3.3N_AN_AN_A
19H10223N_AN_A3.3N_AN_AN_A
20H11223N_AN_A3.3N_AN_AN_A
21H12223N_AN_A3.3N_AN_AN_A
22H13324N_AN_A4.52N_AN_AN_A
23H14324N_AN_A4.52N_AN_AN_A
24H1120N_AN_A2.01N_AN_AN_A
25H2120N_AN_A2.01N_AN_AN_A
26H3120N_AN_A2.01N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.118103763
C13N14 Mass data:153.141587628
C12N15 Mass data:147.115138656
C13N15 Mass data:154.138622521

Miscellanea

Order_Status:DONE
Organism:cel; daga; dame; dbmo; dcbr; dcin; ddpo; dfru; dme; dmgr; dre; dtni; gga; hsa; map; mmu; rno; ssc; bta; cfa; emte; ko; msm; ptr; afm; mcc; mdo; spu
Location:Fridge C UW Box 2 I7
Isomer:
Salt:cq_04922
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: