RefMet Compound Details

MW structure	85498 (View MW Metabolite Database details)
RefMet name	Thr-Asn-Asn
Systematic name	L-Threonyl-L-asparaginyl-L-asparagine
SMILES	C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	347.144100 (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	C12H21N5O7	View other entries in RefMet with this formula
InChI	InChI=1S/C12H21N5O7/c1-4(18)9(15)11(22)16-5(2-7(13)19)10(21)17-6(12(23)24)3-8(14)20/h4-6,9,18H,2-3,15H2,1H3,(H2,13,19)(H2,14,20)(H ,16,22)(H,17,21)(H,23,24)/t4-,5+,6+,9+/m1/s1
InChIKey	VIBXMCZWVUOZLA-OLHMAJIHSA-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	145457967
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)