Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42471
Common Name:	2,6-dihydroxybenzoic acid
Systematic Name:	2,6-dihydroxybenzoic acid
RefMet Name:	2,6-Dihydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	154.0266 (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:	C7H6O4
InChIKey:	AKEUNCKRJATALU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Salicylic acids [C0002514]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(c(c1)O)C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9338
CHEBI ID:	545917
HMDB ID:	HMDB0013676
Chemspider ID:	8974
Plant Metabolite Hub(Pmhub):	MS000000916

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