Dihydro-resveratrol-3,5-diglucuronide
Showing entry for Dihydro-resveratrol-3,5-diglucuronide
Identification
- PhytoHub ID
- PHUB001491
- Name
- Dihydro-resveratrol-3,5-diglucuronide
- Systematic Name
- Not Available
- Synonyms
- Dihydro-resveratrol-diglucuronide
- CAS Number
- Not Available
- Average Mass
- 582.511
- Monoisotopic Mass
- 582.158470266
- Chemical Formula
- C26H30O15
- IUPAC Name
- 6-{3-[(2-carboxy-3,5,6-trihydroxyoxan-4-yl)oxy]-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- DITCDIXCZLPIIG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C26H30O15/c27-12-5-3-10(4-6-12)1-2-11-7-13(38-20-18(31)22(24(35)36)40-25(37)19(20)32)9-14(8-11)39-26-17(30)15(28)16(29)21(41-26)23(33)34/h3-9,15-22,25-32,37H,1-2H2,(H,33,34)(H,35,36)
- SMILES
OC1OC(C(O)C(OC2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(CCC3=CC=C(O)C=C3)=C2)C1O)C(O)=O
- Structure
Structure for Dihydro-resveratrol-3,5-diglucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.63e+00 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 0.12
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 9
- Polar Surface Area
- 253.12999999999997
- Refractivity
- 130.36249999999998
- Polarizability
- 54.47337650633199
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.954826436580833
- pKa (strongest acidic)
- 2.798488041209909
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Stilbene glycosides
- Direct Parent Name
- Stilbene glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Pyrans", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-o-glucuronide", "Acetal", "Alcohol", "Alkyl aryl ether", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Ether", "Glucuronic acid or derivatives", "Glycosyl compound", "Hemiacetal", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol", "Stilbene glycoside"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | Dihydro-resveratrol-3,5-diglucuronide | pig | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C26H30O15 | 582.158470266 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available