Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38496
Common Name:	2-Oxoarginine
Systematic Name:	5-[(diaminomethylidene)amino]-2-oxopentanoic acid
RefMet Name:	2-Oxoarginine
Synonyms:	[PubChem Synonyms]
Exact Mass:	173.0800 (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:	C6H11N3O3
InChIKey:	ARBHXJXXVVHMET-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Short-chain keto acids and derivatives [C0001416]
ClassyFire direct parent:	Short-chain keto acids and derivatives [C0001416]
MoNA MS spectra:	View MS spectra
SMILES:	C(CC(=O)C(=O)O)CNC(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	558
CHEBI ID:	58489
HMDB ID:	HMDB0004225
KEGG ID:	C03771
Chemspider ID:	542
METLIN ID:	7030
MetaCyc ID:	CPD-824
Plant Metabolite Hub(Pmhub):	MS000018071

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	163.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	116.27 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	3
logP:	-0.81
Molar Refractivity:	42.28
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG 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