Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199716
Common Name:	Salicyluric glucuronide
Systematic Name:	1-O-[N-(2-hydroxybenzoyl)glycyl]-beta-D-glucopyranuronic acid
RefMet Name:	Salicyluric glucuronide
Synonyms:	Salicyluric beta-D-glucuronide [PubChem Synonyms]
Exact Mass:	371.0852 (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:	C15H17NO10
InChIKey:	OEPADIDIUZTYOX-QKZHPOIUSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	O-glucuronides
SMILES:	c1ccc(c(c1)C(=O)NCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	121596205
CHEBI ID:	133026
HMDB ID:	HMDB0240252

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