RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136012
RefMet nameN-Acetyltyrosine
Systematic name2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid;N-acetyltyrosine
SynonymsPubChem Synonyms
Exact mass223.084459 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC11H13NO4View other entries in RefMet with this formula
Molecular descriptors
Molfile37473 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKeyCAHKINHBCWCHCF-JTQLQIEISA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of N-Acetyltyrosine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting N-Acetyltyrosine
External Links
Pubchem CID68310
ChEBI ID21563
KEGG IDC01657
HMDB IDHMDB0000866
Chemspider ID61606
EPA CompToxDTXCID20210023
Spectral data for N-Acetyltyrosine standards
NP-MRD ID(NMR)View NMR spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo