RefMet Compound Details

MW structure	86222 (View MW Metabolite Database details)
RefMet name	Trp-Tyr-Glu
Systematic name	L-Tryptophanyl-L-tyrosyl-L-glutamic acid
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	496.195801 (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	C25H28N4O7	View other entries in RefMet with this formula
InChI	InChI=1S/C25H28N4O7/c26-18(12-15-13-27-19-4-2-1-3-17(15)19)23(33)29-21(11-14-5-7-16(30)8-6-14)24(34)28-20(25(35)36)9-10-22(31)32/h 1-8,13,18,20-21,27,30H,9-12,26H2,(H,28,34)(H,29,33)(H,31,32)(H,35,36)/t18-,20-,21-/m0/s1
InChIKey	CRCHQCUINSOGFD-JBACZVJFSA-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	145458523
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)