Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87220
Common Name:	2-Methoxyresorcino
Systematic Name:	2-methoxybenzene-1,3-diol
RefMet Name:	2-Methoxyresorcinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	140.0473 (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:	C7H8O3
InChIKey:	QFYYAIBEHOEZKC-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic lipids
LIPID MAPS subclass:	Resorcinols
SMILES:	COc1c(cccc1O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	121805
CHEBI ID:	165231
HMDB ID:	HMDB0133970
Chemspider ID:	108676
Plant Metabolite Hub(Pmhub):	MS000006942

Calculated physicochemical properties:

No data available

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