RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0038037
RefMet nameGln-Ile
Systematic nameL-Glutaminyl-L-isoleucine
SynonymsPubChem Synonyms
Exact mass259.153207 (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
FormulaC11H21N3O4View other entries in RefMet with this formula
Molecular descriptors
Molfile78765 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C11H21N3O4/c1-3-6(2)9(11(17)18)14-10(16)7(12)4-5-8(13)15/h6-7,9H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0
/s1
InChIKeyXITLYYAIPBBHPX-ZKWXMUAHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassDipeptides
Distribution of Gln-Ile 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 Gln-Ile
External Links
Pubchem CID57315376
ChEBI ID157833
HMDB IDHMDB0028800
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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