RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0010976
RefMet name	Trimethylaminoacetone
Systematic name	trimethyl(2-oxopropyl)azanium
Synonyms	PubChem Synonyms
Exact mass	116.107539 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H14NO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41979 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1
InChIKey	LFWNPKYGVKNNAB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)C[N+](C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Distribution of Trimethylaminoacetone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Trimethylaminoacetone
External Links
Pubchem CID	151806
ChEBI ID	166498
HMDB ID	HMDB0012296
Chemspider ID	133796
MetaCyc ID	CPD-5621
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)