Metabolomics Structure Database
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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: | |
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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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