Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37102
Common Name:	Ethanolamine
Systematic Name:	2-aminoethan-1-ol
RefMet Name:	Ethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	61.0528 (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:	C2H7NO
InChIKey:	HZAXFHJVJLSVMW-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	1,2-aminoalcohols [C0001897]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CO)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	700
CHEBI ID:	16000
HMDB ID:	HMDB0000149
KEGG ID:	C00189
Chemspider ID:	13835336
METLIN ID:	3207
BMRB ID:	bmse000276
MetaCyc ID:	ETHANOL-AMINE
NP-MRD ID(NMR):	NP0000818
EPA CompTox DB:	DTXCID202000
Plant Metabolite Hub(Pmhub):	MS000008141

Calculated physicochemical properties (?):

Heavy Atoms:	4
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	62.95 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.25 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	-0.49
Molar Refractivity:	17.12
Fraction sp3 Carbons:	1.00
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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