RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHNHOOOOHOHONH2
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0046739
RefMet nameAla-Thr-Gln
Systematic nameL-Alanyl-L-threonyl-L-glutamine
SynonymsPubChem Synonyms
Exact mass318.153936 (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
FormulaC12H22N4O6View other entries in RefMet with this formula
Molecular descriptors
Molfile79381 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C12H22N4O6/c1-5(13)10(19)16-9(6(2)17)11(20)15-7(12(21)22)3-4-8(14)18/h5-7,9,17H,3-4,13H2,1-2H3,(H2,14,18)(H,15,20)(H,16,1
9)(H,21,22)/t5-,6+,7-,9-/m0/s1
InChIKeyHCBKAOZYACJUEF-XQXXSGGOSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)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 Ala-Thr-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 Ala-Thr-Gln
External Links
Pubchem CID145453676
ChEBI ID158531
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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