RefMet Compound Details

RefMet IDRM0132724
MW structure82936 (View MW Metabolite Database details)
RefMet nameIle-Pro-Ala
Systematic nameL-Isoleucyl-L-prolyl-L-alanine
SMILESCC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass299.184507 (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
FormulaC14H25N3O4View other entries in RefMet with this formula
InChIInChI=1S/C14H25N3O4/c1-4-8(2)11(15)13(19)17-7-5-6-10(17)12(18)16-9(3)14(20)21/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t8-,9-,10-,
11-/m0/s1
InChIKeyIITVUURPOYGCTD-NAKRPEOUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID10040393
ChEBI ID158690
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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