RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161660
RefMet name	Nitrotyrosine
Systematic name	2-amino-3-(4-hydroxy-3-nitro-phenyl)propionic acid
Synonyms	PubChem Synonyms
Exact mass	226.058973 (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	C9H10N2O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37922 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey	FBTSQILOGYXGMD-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-])O 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 Nitrotyrosine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Nitrotyrosine
External Links
Pubchem CID	65124
ChEBI ID	44454
HMDB ID	HMDB0001904
Chemspider ID	58633
Spectral data for Nitrotyrosine standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)