Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66999
Common Name:	Gallamine
Systematic Name:	2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)
RefMet Name:	Gallamine
Synonyms:	2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine); 2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine; Gallamonum [PubChem Synonyms]
Exact Mass:	423.3461 (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:	C24H45N3O3
InChIKey:	ICLWTJIMXVISSR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CCN(CC)CCOc1cccc(c1OCCN(CC)CC)OCCN(CC)CC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	67425
CHEBI ID:	503442
HMDB ID:	HMDB0252596
EPA CompTox DB:	DTXCID3087675

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