Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45586
Common Name:	Triethanolamine
Systematic Name:	2-[bis(2-hydroxyethyl)amino]ethan-1-ol
RefMet Name:	Triethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.1052 (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:	C6H15NO3
InChIKey:	GSEJCLTVZPLZKY-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
SMILES:	C(CO)N(CCO)CCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7618
CHEBI ID:	28621
HMDB ID:	HMDB0032538
KEGG ID:	C06771
Chemspider ID:	13835630
BMRB ID:	bmse000379
EPA CompTox DB:	DTXCID201392
Plant Metabolite Hub(Pmhub):	MS000000606

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