Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	72017
Common Name:	N-Gluconyl ethanolamine phosphate
Systematic Name:	2-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl dihydrogen phosphate
RefMet Name:	N-Gluconyl ethanolamine phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	319.0670 (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:	C8H18NO10P
InChIKey:	JNXDTQSHHDGYGF-JRTVQGFMSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Phosphate esters
ClassyFire direct parent:	Phosphoethanolamines
SMILES:	C(COP(=O)(O)O)NC(=O)[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71587802
CHEBI ID:	166475
HMDB ID:	HMDB0032294
EPA CompTox DB:	DTXCID90223549

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