3,5-Digalloyl-1,4-galactarolactone (CHEM030761)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:08:40 UTC
Update Date2016-11-09 01:19:08 UTC
Accession NumberCHEM030761
Identification
Common Name3,5-Digalloyl-1,4-galactarolactone
ClassSmall Molecule
Description3,5-Di-O-galloyl-1,4-galactarolactone is found in fruits. 3,5-Di-O-galloyl-1,4-galactarolactone is a constituent of the fruit of emblic (Phyllanthus emblica).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[4-Hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]-2-(3,4,5-trihydroxybenzoyloxy)acetateGenerator
Chemical FormulaC20H16O15
Average Molecular Mass496.332 g/mol
Monoisotopic Mass496.049 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]-2-(3,4,5-trihydroxybenzoyloxy)acetic acid
Traditional Name[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl](3,4,5-trihydroxybenzoyloxy)acetic acid
SMILESOC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O
InChI IdentifierInChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)
InChI KeyDRESSPOLWVWPPB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Benzenetriol
  • Benzoyl
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility1.85 g/LALOGPS
logP2.43ALOGPS
logP0.74ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area257.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.18 m³·mol⁻¹ChemAxon
Polarizability43.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1921200000-4ea9a2e5984ffb777a30Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0udl-5932021000-d5a75c69ee2a149188cdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0315900000-476ca7bd283bed1ccfcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0935600000-696cef52c21f4728f903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2900100000-1b7b95119e6a58f43988Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0364900000-cae250d13667977531c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-1953300000-c4b8863987cf680f5eceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0910000000-6a8c6b073131883269feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0304900000-ff7516932e4ca19419e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0931600000-073be0ba136a1b61210bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900100000-57ce9bbb5cac52d24403Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0141900000-9ed3aaa26c76d3c26bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016s-4853900000-72196e24b2b596cdeee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-1900100000-94b91bda06dc7d27ef1cSpectrum
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 IDHMDB0037204
FooDB IDFDB016209
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014387
ChEBI IDNot Available
PubChem Compound ID85201166
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.