Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38292
Common Name:	3-Methoxy-4-Hydroxyphenylglycol sulfate
Systematic Name:	[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid
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:	SBKADJXSGGTEPN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(ccc1O)C(CO)OS(=O)(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3035420
HMDB ID:	HMDB0003332
Chemspider ID:	2299668
METLIN ID:	6889
NP-MRD ID(NMR):	NP0000798
Plant Metabolite Hub(Pmhub):	MS000001232

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