Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37309
Common Name:	3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
Systematic Name:	[4-(1,2-dihydroxyethyl)-2-methoxyphenyl]oxidanesulfonic acid
RefMet Name:	3-Methoxy-4-hydroxyphenylethyleneglycol sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.0304 (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:	C9H12O7S
InChIKey:	WUFPNASKMLJSND-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:	Arylsulfates [C0004258]
ClassyFire direct parent:	Phenylsulfates [C0002626]
SMILES:	COc1cc(ccc1OS(=O)(=O)O)C(CO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4183
CHEBI ID:	1091015
HMDB ID:	HMDB0000559
Chemspider ID:	4039
METLIN ID:	5543
Plant Metabolite Hub(Pmhub):	MS000240073

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