RefMet Compound Details

RefMet IDRM0132870
MW structure71627 (View MW Metabolite Database details)
RefMet namePyroGlu-Val
Systematic name(2S)-2-[[(2S)-5-ketoprolyl]amino]-3-methyl-butyric acid
SMILESCC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass228.111008 (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
FormulaC10H16N2O4View other entries in RefMet with this formula
InChIInChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1
InChIKeyDTSWLLBBGHRXQH-XPUUQOCRSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassDipeptides
Pubchem CID152416
ChEBI ID132991
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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