RefMet Compound Details

RefMet ID	RM0039397
MW structure	82684 (View MW Metabolite Database details)
RefMet name	Ile-Arg-His
Systematic name	L-Isoleucyl-L-arginyl-L-histidine
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	424.254652 (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	C18H32N8O4	View other entries in RefMet with this formula
InChI	InChI=1S/C18H32N8O4/c1-3-10(2)14(19)16(28)25-12(5-4-6-23-18(20)21)15(27)26-13(17(29)30)7-11-8-22-9-24-11/h8-10,12-14H,3-7,19H2,1-2 H3,(H,22,24)(H,25,28)(H,26,27)(H,29,30)(H4,20,21,23)/t10-,12-,13-,14-/m0/s1
InChIKey	LVQDUPQUJZWKSU-PYJNHQTQSA-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	145456051
ChEBI ID	158183
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)