RefMet Compound Details

MW structure	37046 (View MW Metabolite Database details)
RefMet name	Argininosuccinic acid
Systematic name	(2S)-2-{1-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid
SMILES	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	290.122636 (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	C10H18N4O6	View other entries in RefMet with this formula
InChI	InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5 -,6-/m0/s1
InChIKey	KDZOASGQNOPSCU-WDSKDSINSA-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	16950
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Argininosuccinic acid

Rxn ID	KEGG Reaction	Enzyme
R01086	N-(L-Arginino)succinate <=> Fumarate + L-Arginine	2-(Nomega-L-arginino)succinate arginine-lyase (fumarate-forming)
R01954	ATP + L-Citrulline + L-Aspartate <=> AMP + Diphosphate + N-(L-Arginino)succinate	L-Citrulline:L-aspartate ligase (AMP-forming)

Table of KEGG human pathways containing Argininosuccinic acid

Pathway ID	Human Pathway	# of reactions
hsa00220	Arginine biosynthesis	2
hsa00250	Alanine, aspartate and glutamate metabolism	2
hsa01230	Biosynthesis of amino acids	2