Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40881
Common Name:	Ethyl glucuronide
Systematic Name:	(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
RefMet Name:	Ethyl glucuronide
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0740 (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:	C8H14O7
InChIKey:	IWJBVMJWSPZNJH-UQGZVRACSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glucuronides [C0002813]
MoNA MS spectra:	View MS spectra
SMILES:	CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)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:	18392195
HMDB ID:	HMDB0010325
Chemspider ID:	19355701
EPA CompTox DB:	DTXCID701437346
Plant Metabolite Hub(Pmhub):	MS000007567

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