RefMet Compound Details

MW structure	86385 (View MW Metabolite Database details)
RefMet name	Tyr-Glu-Ile
Systematic name	L-Tyrosyl-L-glutamyl-L-isoleucine
SMILES	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	423.200552 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H29N3O7	View other entries in RefMet with this formula
InChI	InChI=1S/C20H29N3O7/c1-3-11(2)17(20(29)30)23-19(28)15(8-9-16(25)26)22-18(27)14(21)10-12-4-6-13(24)7-5-12/h4-7,11,14-15,17,24H,3,8- 10,21H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t11-,14-,15-,17-/m0/s1
InChIKey	IMXAAEFAIBRCQF-SIUGBPQLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Pubchem CID	145458636
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)