RefMet Compound Details

MW structure78705 (View MW Metabolite Database details)
RefMet nameAsn-Ile
Systematic nameL-Asparaginyl-L-isoleucine
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass245.137557 (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
FormulaC10H19N3O4View other entries in RefMet with this formula
InChIInChI=1S/C10H19N3O4/c1-3-5(2)8(10(16)17)13-9(15)6(11)4-7(12)14/h5-6,8H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1
InChIKeyMQLZLIYPFDIDMZ-HAFWLYHUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassDipeptides
Pubchem CID56991460
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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