| Common Name |
Sesamolinol 4-O-b-D-glucosyl (1->6)-O-b-D-glucoside
| Description |
Sesamolinol 4-O-b-D-glucosyl (1->6)-O-b-D-glucoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).Sesamolinol 4-O-b-D-glucosyl (1->6)-O-b-D-glucoside belongs to the family of Dihexoses. These are disaccharides containing two hexose carbohydrates.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29299 (Sesamolinol 4'-O-b-D-glucosyl (1->6)-O-b-D-glucoside)
| Synonyms |
| Value |
Source |
Sesamolinol diglucosideHMDB
| Chemical Formlia |
C32H40O17
| Average Molecliar Weight |
696.6498
| Monoisotopic Molecliar Weight |
696.226549854
| IUPAC Name |
(2S,3R,4S,5S,6R)-2-(4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
| Traditional Name |
(2S,3R,4S,5S,6R)-2-(4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
| CAS Registry Number |
Not Available
| SMILES |
[H][C@]12CO[C@H](C3=CC=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2OC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1
| InChI Identifier |
InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1
| InChI Key |
XTMLHNGHWHHERJ-FUPWJLLWSA-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 |
Disaccharides
O-glycosyl compounds
Benzodioxoles
Anisoles
Furofurans
Methoxybenzenes
Phenoxy compounds
Alkyl aryl ethers
Oxanes
Tetrahydrofurans
Secondary alcohols
Acetals
Dialkyl ethers
Oxacyclic compounds
Polyols
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Phenolic glycoside
Disaccharide
O-glycosyl compound
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Furofuran
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| 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 Solubility1.77 mg/mLALOGPS
logP0ALOGPS
logP-1.4ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area233.91 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity157.78 m3·mol-1ChemAxon
Polarizability69.47 Å3ChemAxon
Number of Rings7ChemAxon
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 |
Cytoplasm
Extracellliar
| 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 |
613
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000324
| 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 |
HMDB29299
| Metagene Link |
HMDB29299
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Thymosin beta 4
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 18357976
