RefMet Compound Details

Created with Raphaƫl 2.1.0NH2NHNHOOOOHOHOOH
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0159474
RefMet nameThr-Ala-Asp
Systematic nameL-Threonyl-L-alanyl-L-aspartic acid
SynonymsPubChem Synonyms
Exact mass305.122302 (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
FormulaC11H19N3O7View other entries in RefMet with this formula
Molecular descriptors
Molfile85459 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C11H19N3O7/c1-4(13-10(19)8(12)5(2)15)9(18)14-6(11(20)21)3-7(16)17/h4-6,8,15H,3,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,2
0,21)/t4-,5+,6-,8-/m0/s1
InChIKeyNJEMRSFGDNECGF-GCJQMDKQSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)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 Thr-Ala-Asp in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Thr-Ala-Asp
External Links
Pubchem CID71728360
ChEBI ID73655
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo