Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43959
Common Name:	2,4,6-Trihydroxybenzoic acid
Systematic Name:	2,4,6-trihydroxybenzoic acid
RefMet Name:	2,4,6-Trihydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	170.0215 (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:	C7H6O5
InChIKey:	IBHWREHFNDMRPR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hydroxybenzoic acid derivatives [C0001248]
SMILES:	c1c(cc(c(c1O)C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	66520
CHEBI ID:	165217
HMDB ID:	HMDB0029649
Chemspider ID:	59891
Plant Metabolite Hub(Pmhub):	MS000058770
PhytoHub ID:	PHUB001129

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