RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188122
RefMet name	Phenylacetylalanine
Systematic name	2-[(2-phenylacetyl)amino]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	207.089544 (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	C11H13NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	206817 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	FDWFFCURSPACFQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(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	Amino acids
Distribution of Phenylacetylalanine 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 Phenylacetylalanine
External Links
Pubchem CID	564251
ChEBI ID	232959
Chemspider ID	490542
Structural annotation level
Annotation level	2   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)