Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42470
Common Name:	1,3,5-trihydroxybenzene
Systematic Name:	benzene-1,3,5-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	126.0317 (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:	C6H6O3
InChIKey:	QCDYQQDYXPDABM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenetriols and derivatives [C0001310]
ClassyFire direct parent:	Phloroglucinols and derivatives [C0000382]
MoNA MS spectra:	View MS spectra
SMILES:	c1c(cc(cc1O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	359
CHEBI ID:	16204
HMDB ID:	HMDB0013675
KEGG ID:	C02183
Chemspider ID:	352
MetaCyc ID:	CPD-16
Marine Natural Products DB:	CMNPD390
Plant Metabolite Hub(Pmhub):	MS000006765

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