Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42469
Common Name:	1,2,3-trihydroxybenzene
Systematic Name:	benzene-1,2,3-triol
RefMet Name:	1,2,3-Trihydroxybenzene
Synonyms:	Pyrogallic acid; Pyrogallol; Pyrogallin [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:	WQGWDDDVZFFDIG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenetriols and derivatives [C0001310]
ClassyFire direct parent:	5-unsubstituted pyrrogallols [C0004657]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(c(c1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1057
CHEBI ID:	16164
HMDB ID:	HMDB0013674
KEGG ID:	C01108
Chemspider ID:	13835557
MetaCyc ID:	PYROGALLOL
Natural Products Atlas ID:	NP005967
NP-MRD ID(NMR):	NP0004774
Plant Metabolite Hub(Pmhub):	MS000006766
PhytoHub ID:	PHUB000632

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	107.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	0.80
Molar Refractivity:	31.44
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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