Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38691
Common Name:	Guaifenesin
Systematic Name:	3-(2-methoxyphenoxy)propane-1,2-diol
RefMet Name:	Guaifenesin
Synonyms:	[PubChem Synonyms]
Exact Mass:	198.0892 (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:	C10H14O4
InChIKey:	HSRJKNPTNIJEKV-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccccc1OCC(CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3516
CHEBI ID:	5551
HMDB ID:	HMDB0004998
Chemspider ID:	3396
METLIN ID:	4057
EPA CompTox DB:	DTXCID403114
Plant Metabolite Hub(Pmhub):	MS000001616

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