Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52021
Common Name:	Digallic acid
Systematic Name:	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid
RefMet Name:	Digallic acid
Synonyms:	Gallic acid 3-monogallate [PubChem Synonyms]
Exact Mass:	322.0325 (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:	C14H10O9
InChIKey:	COVFEVWNJUOYRL-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Depsides and depsidones [C0001645]
ClassyFire subclass:	Depsides and depsidones [C0001645]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1c(cc(c(c1O)O)OC(=O)c1cc(c(c(c1)O)O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	341
CHEBI ID:	30814
HMDB ID:	HMDB0128305
Plant Metabolite Hub(Pmhub):	MS000017285

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