RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHNHOOOOHSHONH2OOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0137841
RefMet nameCys-Gln-Glu
Systematic nameL-Cysteinyl-L-glutaminyl-L-glutamic acid
SynonymsPubChem Synonyms
Exact mass378.120923 (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
FormulaC13H22N4O7SView other entries in RefMet with this formula
Molecular descriptors
Molfile80762 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C13H22N4O7S/c14-6(5-25)11(21)16-7(1-3-9(15)18)12(22)17-8(13(23)24)2-4-10(19)20/h6-8,25H,1-5,14H2,(H2,15,18)(H,16,21)(H,17
,22)(H,19,20)(H,23,24)/t6-,7-,8-/m0/s1
InChIKeyMBILEVLLOHJZMG-FXQIFTODSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CS)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Distribution of Cys-Gln-Glu 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 Cys-Gln-Glu
External Links
Pubchem CID145454708
ChEBI ID161273
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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