Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53308
Common Name:	2-dimethylaminoethylphosphonic acid
Systematic Name:	[2-(dimethylamino)ethyl]phosphonic acid
RefMet Name:	2-Dimethylaminoethylphosphonic acid
Synonyms:	(2-(Dimethylamino)ethyl)phosphonic acid; 2-Dimethylaminoethylphosphonate; N,N-dimethyl-2-aminoethylphosphonic acid; N-Dimethyl-2-aminoethylphosphonate [PubChem Synonyms]
Exact Mass:	153.0555 (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:	C4H12NO3P
InChIKey:	QVUUJUCAEDDQDR-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphonic acids and derivatives [C0000419]
ClassyFire subclass:	Organic phosphonic acids [C0001302]
ClassyFire direct parent:	Organic phosphonic acids [C0001302]
SMILES:	CN(C)CCP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	97588
CHEBI ID:	7265
Plant Metabolite Hub(Pmhub):	MS000018824

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	134.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.77 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.64
Molar Refractivity:	36.17
Fraction sp3 Carbons:	1.00
sp3 Carbons:	4

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