RefMet Compound Details

MW structure	82299 (View MW Metabolite Database details)
RefMet name	His-Asn-Asp
Systematic name	L-Histidyl-L-asparaginyl-L-aspartic acid
SMILES	C(c1c[nH]cn1)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	384.139349 (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	C14H20N6O7	View other entries in RefMet with this formula
InChI	InChI=1S/C14H20N6O7/c15-7(1-6-4-17-5-18-6)12(24)19-8(2-10(16)21)13(25)20-9(14(26)27)3-11(22)23/h4-5,7-9H,1-3,15H2,(H2,16,21)(H,17, 18)(H,19,24)(H,20,25)(H,22,23)(H,26,27)/t7-,8-,9-/m0/s1
InChIKey	OMNVOTCFQQLEQU-CIUDSAMLSA-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	145455762
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)