RefMet Compound Details

MW structure78855 (View MW Metabolite Database details)
RefMet nameIle-Val
Systematic nameL-Isoleucyl-L-valine
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass230.163043 (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
FormulaC11H22N2O3View other entries in RefMet with this formula
InChIInChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyBCXBIONYYJCSDF-CIUDSAMLSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassDipeptides
Pubchem CID449407
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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