RefMet Compound Details

MW structure82848 (View MW Metabolite Database details)
RefMet nameIle-Ile-Met
Systematic nameL-Isoleucyl-L-isoleucyl-L-methionine
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass375.219179 (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
FormulaC17H33N3O4SView other entries in RefMet with this formula
InChIInChI=1S/C17H33N3O4S/c1-6-10(3)13(18)15(21)20-14(11(4)7-2)16(22)19-12(17(23)24)8-9-25-5/h10-14H,6-9,18H2,1-5H3,(H,19,22)(H,20,21)(
H,23,24)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyMTONDYJJCIBZTK-PEDHHIEDSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID145456181
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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