RefMet Compound Details

MW structure82804 (View MW Metabolite Database details)
RefMet nameIle-Gly-His
Systematic nameL-Isoleucyl-glycyl-L-histidine
SMILESCC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass325.175005 (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
FormulaC14H23N5O4View other entries in RefMet with this formula
InChIInChI=1S/C14H23N5O4/c1-3-8(2)12(15)13(21)17-6-11(20)19-10(14(22)23)4-9-5-16-7-18-9/h5,7-8,10,12H,3-4,6,15H2,1-2H3,(H,16,18)(H,17,2
1)(H,19,20)(H,22,23)/t8-,10-,12-/m0/s1
InChIKeyKIAOPHMUNPPGEN-PEXQALLHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID145456147
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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