m-Trigallic acid (CHEM024560)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:47:02 UTC
Update Date2016-11-09 01:17:55 UTC
Accession NumberCHEM024560
Identification
Common Namem-Trigallic acid
ClassSmall Molecule
Descriptionm-Trigallic acid is found in fruits. m-Trigallic acid is a constituent of mango (Mangifera indica) fruit
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
m-TrigallateGenerator
3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid 5-carboxy-2,3-dihydroxyphenyl ester, 9ciHMDB
Metatrigallic acidHMDB
3-[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoateHMDB
Chemical FormulaC21H14O13
Average Molecular Mass474.328 g/mol
Monoisotopic Mass474.043 g/mol
CAS Registry Number2131-66-0
IUPAC Name3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid
Traditional Name3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid
SMILESOC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1
InChI IdentifierInChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)
InChI KeyQUXNYZHQBWMPNX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Galloyl ester
  • Gallic acid or derivatives
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Hydroxybenzoic acid
  • Phenol ester
  • Benzoate ester
  • Benzoic acid
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Tricarboxylic acid or derivatives
  • Benzoyl
  • Catechol
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP2.76ALOGPS
logP4.13ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area231.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.79 m³·mol⁻¹ChemAxon
Polarizability43.71 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0911000000-348d08e7df842a98eddcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0fb9-1907002000-e4ece7d758ae94f7e088Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0kdi-0614900000-1201f6bb101c9c3994caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zi0-0923400000-b206f66b6cd63de0a5e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-1920000000-5857397eaa90ceb95041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0301900000-152f4b8c99231f10c7b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-0922600000-2b4631ad14bcd50bdefaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdi-0900000000-78388e036ee73fdef5edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0402900000-221aeaad772eaf427bbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0304900000-b460ee4d5fe540b5636eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4901400000-50fb4771036911b3007eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0300900000-19a355d3bb50327d98cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0m90-0912600000-af8bdfaf5d9cc5384caeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-3690600000-699040b3623e3a60d23fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030559
FooDB IDFDB002443
Phenol Explorer IDNot Available
KNApSAcK IDC00058017
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30776834
ChEBI IDNot Available
PubChem Compound ID90470472
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.