RefMet Compound Details

MW structure	68386 (View MW Metabolite Database details)
RefMet name	N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine
Systematic name	(2S)-2,6-bis[(2,3-dihydroxybenzoyl)amino]hexanoic acid
SMILES	C(CCNC(=O)c1cccc(c1O)O)C[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	418.137616 (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	C20H22N2O8	View other entries in RefMet with this formula
InChI	InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2 ,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1
InChIKey	KQPFLOCEYZIIRD-ZDUSSCGKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Benzamides
Sub Class	Hippuric acids
Pubchem CID	193592
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)