RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188070
RefMet name	Phenacetylcarnitine
Systematic name	[(2R)-3-carboxy-2-(2-phenylacetyl)oxy-propyl]-trimethyl-ammonium
Synonyms	PubChem Synonyms
Exact mass	280.154884 (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	C15H22NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206777 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	DZTZJNGATJMDSH-CYBMUJFWSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)Cc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acid esters
Distribution of Phenacetylcarnitine 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 Phenacetylcarnitine
External Links
Pubchem CID	101724840
HMDB ID	HMDB0242104
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)