RefMet Compound Details

RefMet IDRM0129179
MW structure85845 (View MW Metabolite Database details)
RefMet nameThr-Val-Ile
Systematic nameL-Threonyl-L-valyl-L-isoleucine
SMILESCC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass331.210722 (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
FormulaC15H29N3O5View other entries in RefMet with this formula
InChIInChI=1S/C15H29N3O5/c1-6-8(4)12(15(22)23)18-14(21)11(7(2)3)17-13(20)10(16)9(5)19/h7-12,19H,6,16H2,1-5H3,(H,17,20)(H,18,21)(H,22,23
)/t8-,9+,10-,11-,12-/m0/s1
InChIKeyILUOMMDDGREELW-OSUNSFLBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassTripeptides
Pubchem CID53923049
ChEBI ID164376
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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