RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHNHOOOOHOOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0131058
RefMet nameAla-Gly-Asp
Systematic nameL-Alanyl-glycyl-L-aspartic acid
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
Molfile79199 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C9H15N3O6/c1-4(10)8(16)11-3-6(13)12-5(9(17)18)2-7(14)15/h4-5H,2-3,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0
/s1
InChIKeyMPLOSMWGDNJSEV-WHFBIAKZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)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-Gly-Asp 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-Gly-Asp
External Links
Pubchem CID145453584
ChEBI ID158176
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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