2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside (CHEM023328)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:58:40 UTC
Update Date2016-11-09 01:17:41 UTC
Accession NumberCHEM023328
Identification
Common Name2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside
ClassSmall Molecule
Description2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside is found in fruits. 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside is isolated from leaves of Mangifera indica (mango
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC40H32O22
Average Molecular Mass864.669 g/mol
Monoisotopic Mass864.139 g/mol
CAS Registry Number92631-88-4
IUPAC Name{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
Traditional Name{3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
SMILESOC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O
InChI IdentifierInChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2
InChI KeyVSDICXYKDIGSQV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Benzophenone
  • Diphenylmethane
  • Galloyl ester
  • Aryl-phenylketone
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid ester
  • M-hydroxybenzoic acid ester
  • C-glycosyl compound
  • P-hydroxybenzoic acid alkyl ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Tricarboxylic acid or derivatives
  • Pyrogallol derivative
  • Phloroglucinol derivative
  • Aryl ketone
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Carboxylic acid derivative
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • 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 Solubility0.51 g/LALOGPS
logP3.4ALOGPS
logP5.51ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area388.42 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity204.97 m³·mol⁻¹ChemAxon
Polarizability82.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0600028290-5b3e2461cecf252acb9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uka-0900016240-8dcae046fbe41fc54ebfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-0920112110-1ce7bd7328e49deca345Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0900002250-2536c700b7c366c752bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0910111000-5286190907df66302e42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-06c9ad3112b9068b1970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0400001090-63bc86ea8f3ce9acfc6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0910005060-d4f4f4a0c091e10cd291Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-0900012360-a4795391456623ac9630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0500117290-b537fbf841911f31afb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0500049170-c9c31ce91614ffe717a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q29-2900111240-291573a6a7321e389e5dSpectrum
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 IDHMDB0029630
FooDB IDFDB000800
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013074
ChEBI IDNot Available
PubChem Compound ID131750891
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.