Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201111
Common Name:	Trientine
Systematic Name:	N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
RefMet Name:	Trientine
Synonyms:	Triethylenetetramine [PubChem Synonyms]
Exact Mass:	146.1531 (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:	C6H18N4
InChIKey:	VILCJCGEZXAXTO-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Amines
ClassyFire direct parent:	Dialkylamines
Massbank MS spectra:	View MS spectra
SMILES:	C(CNCCNCCN)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5565
CHEBI ID:	39501
HMDB ID:	HMDB0259196
KEGG ID:	C07166
Plant Metabolite Hub(Pmhub):	MS000009748

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