Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37145
Common Name:	O-Phosphoethanolamine
Systematic Name:	(2-aminoethoxy)phosphonic acid
RefMet Name:	Phosphoethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	141.0191 (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:	C2H8NO4P
InChIKey:	SUHOOTKUPISOBE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Phosphate esters [C0000408]
ClassyFire direct parent:	Phosphoethanolamines [C0001266]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(COP(=O)(O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1015
CHEBI ID:	17553
HMDB ID:	HMDB0000224
KEGG ID:	C00346
Chemspider ID:	990
METLIN ID:	5233
BMRB ID:	bmse000308
MetaCyc ID:	PHOSPHORYL-ETHANOLAMINE
NP-MRD ID(NMR):	NP0000470
Plant Metabolite Hub(Pmhub):	MS000001059

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