Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78583
Common Name:	N-dimethylethanolamine phosphate
Systematic Name:	2-(dimethylammonio)ethyl phosphate
RefMet Name:	N-Dimethylethanolamine phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	168.0426 (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:	C4H11NO4P
InChIKey:	BLHVJAAEHMLMOI-UHFFFAOYSA-M
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Alkyl phosphates [C0003457]
SMILES:	CN(C)CCOP(=O)(O)[O-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	57694143
CHEBI ID:	58641
HMDB ID:	HMDB0304425

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