RefMet Compound Details

RefMet IDRM0020066
MW structure83744 (View MW Metabolite Database details)
RefMet nameLys-Pro-His
Systematic nameL-Lysyl-L-prolyl-L-histidine
SMILESC(CCN)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass380.217204 (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
FormulaC17H28N6O4View other entries in RefMet with this formula
InChIInChI=1S/C17H28N6O4/c18-6-2-1-4-12(19)16(25)23-7-3-5-14(23)15(24)22-13(17(26)27)8-11-9-20-10-21-11/h9-10,12-14H,1-8,18-19H2,(H,20,
21)(H,22,24)(H,26,27)/t12-,13-,14-/m0/s1
InChIKeyMSSABBQOBUZFKZ-IHRRRGAJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID145456757
ChEBI ID160231
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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