RefMet Compound Details

RefMet ID	RM0160914
MW structure	85957 (View MW Metabolite Database details)
RefMet name	Trp-Gln-Arg
Systematic name	L-Tryptophanyl-L-glutaminyl-L-arginine
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	488.249567 (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	C22H32N8O5	View other entries in RefMet with this formula
InChI	InChI=1S/C22H32N8O5/c23-14(10-12-11-28-15-5-2-1-4-13(12)15)19(32)29-16(7-8-18(24)31)20(33)30-17(21(34)35)6-3-9-27-22(25)26/h1-2,4- 5,11,14,16-17,28H,3,6-10,23H2,(H2,24,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27)/t14-,16-,17-/m0/s1
InChIKey	XZLHHHYSWIYXHD-XIRDDKMYSA-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	145458337
ChEBI ID	164596
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)