RefMet Compound Details

MW structure	73621 (View MW Metabolite Database details)
RefMet name	N-(1-Deoxy-1-fructosyl)tryptophan
Systematic name	(2S)-4-(1H-indol-3-yl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)O)NCC1([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	366.142703 (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	C17H22N2O7	View other entries in RefMet with this formula
InChI	InChI=1S/C17H22N2O7/c20-7-13-14(21)15(22)17(25,26-13)8-19-12(16(23)24)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18-22,25H,5,7-8H2,( H,23,24)/t12-,13+,14+,15-,17?/m0/s1
InChIKey	QWGZQROFKDGNKL-DHWLWTGASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	101628891
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)