Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206839
Common Name:	3,4-Dihydroxybenzoic acid 4-glucuronide
Systematic Name:	(2S,3S,4S,5R,6S)-6-(4-carboxy-2-hydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	3,4-Dihydroxybenzoic acid 4-glucuronide
Synonyms:	3,4-Dihydroxybenzoic acid 4-O-glucuronide [PubChem Synonyms]
Exact Mass:	330.0587 (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:	C13H14O10
InChIKey:	NLCBCVGRBFNEJE-CDHFTJPESA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Phenolic glycosides
SMILES:	c1cc(c(cc1C(=O)O)O)O[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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PubChem CID:

101780304

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