RefMet Compound Details

MW structure	86824 (View MW Metabolite Database details)
RefMet name	Val-His-His
Systematic name	L-Valyl-L-histidyl-L-histidine
SMILES	CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	391.196803 (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	C17H25N7O4	View other entries in RefMet with this formula
InChI	InChI=1S/C17H25N7O4/c1-9(2)14(18)16(26)23-12(3-10-5-19-7-21-10)15(25)24-13(17(27)28)4-11-6-20-8-22-11/h5-9,12-14H,3-4,18H2,1-2H3,( H,19,21)(H,20,22)(H,23,26)(H,24,25)(H,27,28)/t12-,13-,14-/m0/s1
InChIKey	DHINLYMWMXQGMQ-IHRRRGAJSA-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	71351610
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)