Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	148427
Common Name:	N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium
Systematic Name:	[2-(trimethylazaniumyl)ethoxy]phosphonic acid
Synonyms:	Choline, dihydrogen phosphate (ester) (8CI); Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-; Phosphocholine cation [PubChem Synonyms]
Exact Mass:	184.0739 (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:	C5H15NO4P
InChIKey:	YHHSONZFOIEMCP-UHFFFAOYSA-O
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Quaternary ammonium salts [C0000503]
ClassyFire direct parent:	Cholines [C0001012]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)CCOP(=O)(O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1014
CHEBI ID:	18132
HMDB ID:	HMDB0001565
Drugbank ID:	DB03945
NP-MRD ID(NMR):	NP0000846
CHEMBL ID:	CHEMBL1235161
Plant Metabolite Hub(Pmhub):	MS000008346

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