RefMet Compound Details

MW structure82831 (View MW Metabolite Database details)
RefMet nameIle-His-Ser
Systematic nameL-Isoleucyl-L-histidyl-L-serine
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass355.185570 (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
FormulaC15H25N5O5View other entries in RefMet with this formula
InChIInChI=1S/C15H25N5O5/c1-3-8(2)12(16)14(23)19-10(4-9-5-17-7-18-9)13(22)20-11(6-21)15(24)25/h5,7-8,10-12,21H,3-4,6,16H2,1-2H3,(H,17,1
8)(H,19,23)(H,20,22)(H,24,25)/t8-,10-,11-,12-/m0/s1
InChIKeyKEKTTYCXKGBAAL-VGDYDELISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID145456168
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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