RefMet Compound Details

MW structure71675 (View MW Metabolite Database details)
RefMet name1-Methylhistidine
Systematic name(2S)-2-ammonio-3-(1-methylimidazol-4-yl)propionate
Canonical SMILESC[n]1cc(C[C@@H](N)C(O)=O)[n]c1
Exact mass169.0851View other entries in RefMet with this exact mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC7H11N3O2View other entries in RefMet with this formula
InChIInChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyBRMWTNUJHUMWMS-LURJTMIESA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID92105
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