Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38323
Common Name:	D-Arginine
Systematic Name:	(2R)-2-amino-5-carbamimidamidopentanoic acid
RefMet Name:	D-Arginine
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.1117 (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:	C6H14N4O2
InChIKey:	ODKSFYDXXFIFQN-SCSAIBSYSA-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:	Alpha amino acids [C0002404]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(C[C@H](C(=O)O)N)CNC(=N)N
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:	71070
CHEBI ID:	15816
HMDB ID:	HMDB0003416
KEGG ID:	C00792
Chemspider ID:	64224
METLIN ID:	6924
NP-MRD ID(NMR):	NP0001336
EPA CompTox DB:	DTXCID902618

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	168.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	125.22 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	2
logP:	-0.77
Molar Refractivity:	45.76
Fraction sp3 Carbons:	0.67
sp3 Carbons:	4

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