RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0131674
RefMet name	Phenylacetylmethionine
Systematic name	(2S)-4-methylsulfanyl-2-[(2-phenylacetyl)amino]butanoic acid
Synonyms	PubChem Synonyms
Exact mass	267.092916 (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	C13H17NO3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201515 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	OZQCZEAFOVHVSC-NSHDSACASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSCC[C@@H](C(=O)O)NC(=O)Cc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Distribution of Phenylacetylmethionine 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 Phenylacetylmethionine
External Links
Pubchem CID	13521048
ChEBI ID	232967
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)