Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37046
Common Name:	Argininosuccinic acid
Systematic Name:	(2S)-2-{1-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid
RefMet Name:	Argininosuccinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.1226 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C10H18N4O6
InChIKey:	KDZOASGQNOPSCU-WDSKDSINSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Aspartic acid and derivatives [C0004317]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C[C@@H](C(=O)O)N)CNC(=N)N[C@@H](CC(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16950
CHEBI ID:	184023
HMDB ID:	HMDB0000052
KEGG ID:	C03406
Chemspider ID:	16059
METLIN ID:	5115
MetaCyc ID:	L-ARGININO-SUCCINATE
NP-MRD ID(NMR):	NP0000740
EPA CompTox DB:	DTXCID40218622
Plant Metabolite Hub(Pmhub):	MS000000284

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	267.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	185.83 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	6
logP:	-0.92
Molar Refractivity:	68.90
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y