Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45222
Common Name:	Resorcinol
Systematic Name:	Benzene-1,3-diol
RefMet Name:	Resorcinol
Synonyms:	1,3-Benzenediol [PubChem Synonyms]
Exact Mass:	110.0368 (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:	C6H6O2
InChIKey:	GHMLBKRAJCXXBS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenediols [C0001286]
ClassyFire direct parent:	Resorcinols [C0000137]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5054
CHEBI ID:	27810
HMDB ID:	HMDB0032037
KEGG ID:	C01751
Chemspider ID:	4878
BMRB ID:	bmse000415
MetaCyc ID:	CPD-623
EPA CompTox DB:	DTXCID601238
Plant Metabolite Hub(Pmhub):	MS000006938

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