Metabolomics Structure Database

 
MW REGNO: 38294
Common Name:Symmetric dimethyl-L-arginine
Systematic Name:(2S)-2-amino-5-[(E)-1,2-dimethylcarbamimidamido]pentanoic acid
RefMet Name:Symmetric dimethylarginine
Synonyms:Symmetric dimethylarginine; SDMA [PubChem Synonyms]
Exact Mass:
202.1430 (neutral)    Calculate m/z:
Formula:C8H18N4O2
InChIKey:HVPFXCBJHIIJGS-LURJTMIESA-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:Arginine and derivatives [C0004320]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CN/C(=N/C)/NCCC[C@@H](C(=O)O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:169148
CHEBI ID:61914
HMDB ID:HMDB0003334
Chemspider ID:147942
METLIN ID:6891
NP-MRD ID(NMR):NP0000724
Plant Metabolite Hub(Pmhub):MS000007259

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 7  
van der Waals Molecular volume: 203.26 Å3 molecule-1  
Toplogical Polar Sufrace Area: 99.74 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 3  
logP: -0.46  
Molar Refractivity: 56.27  
Fraction sp3 Carbons: 0.75  
sp3 Carbons: 6  

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

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