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
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
SMILES:	c1cc(c(c(c1)O)C(=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:	9338
CHEBI ID:	68465
HMDB ID:	HMDB0013676
Chemspider ID:	8974
Plant Metabolite Hub(Pmhub):	MS000000916
PhytoHub ID:	PHUB000292

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