Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68367
Common Name:	Gentisyl alcohol
Systematic Name:	2-(hydroxymethyl)benzene-1,4-diol
RefMet Name:	Gentisyl alcohol
Synonyms:	2,5-Dihydroxybenzyl alcohol; 3,6-Dihydroxybenzyl alcohol; 2-(hydroxymethyl)-1,4-benzenediol; 2-(hydroxymethyl)benzene-1,4-diol [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:	PUZSUVGRVHEUQO-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1O)CO)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	188287
CHEBI ID:	5325
KEGG ID:	C10792
Plant Metabolite Hub(Pmhub):	MS000013669
PhytoHub ID:	PHUB000613

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