RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHOHOOOOHONH2
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0129795
RefMet nameAsp-Gln
Systematic nameL-Aspartyl-L-glutamine
SynonymsPubChem Synonyms
Exact mass261.096087 (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
FormulaC9H15N3O6View other entries in RefMet with this formula
Molecular descriptors
Molfile78721 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1
InChIKeyGSMPSRPMQQDRIB-WHFBIAKZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC(CC(=O)N)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)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 Asp-Gln 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 Asp-Gln
External Links
Pubchem CID471584
ChEBI ID73827
HMDB IDHMDB0028751
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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