Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58697
Common Name:	Guaiacylglycerol
Systematic Name:	1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol
Synonyms:	1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol; 1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol; 3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol; 4-(1,2,3-trihydroxypropyl)-2-methoxyphenol; alpha-Guaiacylglycerol [PubChem Synonyms]
Exact Mass:	214.0841 (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:	C10H14O5
InChIKey:	LSKFUSLVUZISST-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Methoxyphenols [C0000190]
ClassyFire direct parent:	Methoxyphenols [C0000190]
SMILES:	COc1cc(ccc1O)C(C(CO)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14579
CHEBI ID:	53663
Plant Metabolite Hub(Pmhub):	MS000052873

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