Structure Database (LMSD)

+ N O O
Common Name
Butyrylcholine
Systematic Name
[2-(butanoyloxy)ethyl]trimethylazanium
Synonyms
LM ID
LMFA07010798
Formula
C9H20NO2
Exact Mass
Calculate m/z
174.149404
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
YRIBGSCJIMXMPJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
SMILES (Click to copy)
[N+](C)(C)(C)CCOC(=O)CCC

References

Other Databases

HMDB ID
HMDB0013223
CHEBI ID
327449
PubChem CID
17233

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 191.52
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 1.61
Molar Refractivity 49.75

Admin

Created at
-
Updated at
-