RefMet Compound Details

MW structure	51090 (View MW Metabolite Database details)
RefMet name	Allysine
Systematic name	2-amino-6-oxohexanoic acid
SMILES	C(CC=O)C[C@@H](C(=O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	145.073894 (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	C6H11NO3	View other entries in RefMet with this formula
InChI	InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
InChIKey	GFXYTQPNNXGICT-YFKPBYRVSA-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	160603
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Allysine

Rxn ID	KEGG Reaction	Enzyme
R03102	L-2-Aminoadipate 6-semialdehyde + NAD+ + H2O <=> L-2-Aminoadipate + NADH + H+	L-2-aminoadipate-6-semialdehyde:NAD+ 6-oxidoreductase
R13037	L-2-Aminoadipate 6-semialdehyde <=> L-2-Aminoadipate	L-aminoadipate-semialdehyde dehydrogenase
R10270	5-Phosphooxy-L-lysine + H2O <=> L-2-Aminoadipate 6-semialdehyde + Ammonia + Orthophosphate	(5R)-5-phosphooxy-L-lysine phosphate-lyase (deaminating
R02313	N6-(L-1,3-Dicarboxypropyl)-L-lysine + NAD+ + H2O <=> L-Glutamate + L-2-Aminoadipate 6-semialdehyde + NADH + H+	N6-(L-1,3-Dicarboxypropyl)-L-lysine:NAD+ oxidoreductase
R03103	L-2-Aminoadipate 6-semialdehyde + NADP+ + H2O <=> L-2-Aminoadipate + NADPH + H+	L-2-aminoadipate-6-semialdehyde:NADP+ 6-oxidoreductase
R02315	N6-(L-1,3-Dicarboxypropyl)-L-lysine + NADP+ + H2O <=> L-Glutamate + L-2-Aminoadipate 6-semialdehyde + NADPH + H+	N6-(L-1,3-Dicarboxypropyl)-L-lysine:NADP+ oxidoreductase

Table of KEGG human pathways containing Allysine

Pathway ID	Human Pathway	# of reactions
hsa00310	Lysine degradation	4
hsa01100	Metabolic pathways	4