RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0052831
RefMet name	Metyrosine
Systematic name	(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	195.089544 (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	C10H13NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43062 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey	NHTGHBARYWONDQ-JTQLQIEISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@](Cc1ccc(cc1)O)(C(=O)O)N 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 Metyrosine 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 Metyrosine
External Links
Pubchem CID	441350
ChEBI ID	6912
KEGG ID	C07921
HMDB ID	HMDB0014903
Chemspider ID	390103
MetaCyc ID	ALPHA-METHYL-TYROSINE
EPA CompTox	DTXCID20209290
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)