RefMet Compound Details

MW structure	86233 (View MW Metabolite Database details)
RefMet name	Trp-Tyr-Trp
Systematic name	L-Tryptophanyl-L-tyrosyl-L-tryptophan
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	553.232520 (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	C31H31N5O5	View other entries in RefMet with this formula
InChI	InChI=1S/C31H31N5O5/c32-24(14-19-16-33-25-7-3-1-5-22(19)25)29(38)35-27(13-18-9-11-21(37)12-10-18)30(39)36-28(31(40)41)15-20-17-34- 26-8-4-2-6-23(20)26/h1-12,16-17,24,27-28,33-34,37H,13-15,32H2,(H,35,38)(H,36,39)(H,40,41)/t24-,27-,28-/m0/s1
InChIKey	JYLWCVVMDGNZGD-WIRXVTQYSA-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	145458532
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)