RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136845
RefMet name	Allysine
Systematic name	2-amino-6-oxohexanoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	51090 (Download molfile/View MW Metabolite Database details)
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
SMILES	C(CC=O)C[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Allysine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Allysine
External Links
Pubchem CID	160603
ChEBI ID	17917
KEGG ID	C04076
HMDB ID	HMDB0001263
MetaCyc ID	ALLYSINE
Structural annotation level
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
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
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
R03102	L-2-Aminoadipate 6-semialdehyde + NAD+ + H2O <=> L-2-Aminoadipate + NADH + H+	L-2-aminoadipate-6-semialdehyde:NAD+ 6-oxidoreductase
R03103	L-2-Aminoadipate 6-semialdehyde + NADP+ + H2O <=> L-2-Aminoadipate + NADPH + H+	L-2-aminoadipate-6-semialdehyde:NADP+ 6-oxidoreductase
R10270	5-Phosphooxy-L-lysine + H2O <=> L-2-Aminoadipate 6-semialdehyde + Ammonia + Orthophosphate	(5R)-5-phosphooxy-L-lysine phosphate-lyase (deaminating
R13037	L-2-Aminoadipate 6-semialdehyde <=> L-2-Aminoadipate	L-aminoadipate-semialdehyde dehydrogenase

Table of KEGG human pathways containing Allysine

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