Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45402
Common Name:	N-Gluconyl ethanolamine
Systematic Name:	2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
RefMet Name:	N-Gluconyl ethanolamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	239.1005 (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:	C8H17NO7
InChIKey:	DTMUKVUZNZJFNO-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	N-acylethanolamines [C0001145]
SMILES:	C(CO)NC(=O)C(C(C(C(CO)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	226311
CHEBI ID:	166480
HMDB ID:	HMDB0032293
Chemspider ID:	196803

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