| Common Name |
2,6-Digalloyliriflophenone 3-C-glucoside
| Description |
2,6-Digalloyliriflophenone 3-C-glucoside is found in fruits. 2,6-Digalloyliriflophenone 3-C-glucoside is isolated from leaves of Mangifera indica (mango) 2,6-Digalloyliriflophenone 3-C-glucoside belongs to the family of Hydrolyzable Tannins. These are tannins whose structure is characterized by either ofthe following models: (1) contains galloyl units are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units, (2) contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29629 (2'',6''-Digalloyliriflophenone 3-C-glucoside)
| Synonyms |
Not Available
| Chemical Formlia |
C33H28O18
| Average Molecliar Weight |
712.5646
| Monoisotopic Molecliar Weight |
712.127564092
| IUPAC Name |
4,5-dihydroxy-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
| Traditional Name |
4,5-dihydroxy-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
| CAS Registry Number |
92631-87-3
| SMILES |
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1COC(=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 Identifier |
InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2
| InChI Key |
KSLXEOVMWLSIDW-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Phenolic glycosides
| Alternative Parents |
Benzophenones
Aryl-phenylketones
Diphenylmethanes
Galloyl esters
p-Hydroxybenzoic acid alkyl esters
m-Hydroxybenzoic acid esters
C-glycosyl compounds
Pyrogallols and derivatives
Phloroglucinols and derivatives
Benzoyl derivatives
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Dicarboxylic acids and derivatives
Oxanes
Monosaccharides
Vinylogous acids
Carboxylic acid esters
1,2-diols
Secondary alcohols
Oxacyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
Organic oxides
| Substituents |
Phenolic glycoside
Benzophenone
Diphenylmethane
Galloyl ester
Aryl-phenylketone
Gallic acid or derivatives
P-hydroxybenzoic acid ester
C-glycosyl compound
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Benzoic acid or derivatives
Benzenetriol
Phloroglucinol derivative
Pyrogallol derivative
Benzoyl
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Vinylogous acid
1,2-diol
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.62 mg/mLALOGPS
logP2.73ALOGPS
logP3.93ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.46ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area321.66 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity169.2 m3·mol-1ChemAxon
Polarizability67.5 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000799
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29629
| Metagene Link |
HMDB29629
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: ARQ-092
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20880358