Dihydro-resveratrol-disulfate
Showing entry for Dihydro-resveratrol-disulfate
Identification
- PhytoHub ID
- PHUB001495
- Name
- Dihydro-resveratrol-disulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 390.38
- Monoisotopic Mass
- 390.007924379
- Chemical Formula
- C14H14O9S2
- IUPAC Name
- {3-[2-(4-hydroxyphenyl)ethyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid
- InChI Key
- KSFBJARIUJOGSM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H14O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16,17)18)9-14(8-11)23-25(19,20)21/h3-9,15H,1-2H2,(H,16,17,18)(H,19,20,21)
- SMILES
OC1=CC=C(CCC2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.27e-01 g/l
- LogS (ALOGPS)
- -3.49
- LogP (ALOGPS)
- -0.94
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 7
- Polar Surface Area
- 147.42999999999998
- Refractivity
- 86.32249999999996
- Polarizability
- 36.01057462894951
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.4426136042234035
- pKa (strongest acidic)
- -2.6420274260154226
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- 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
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
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-disulfate | pig | bile, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C14H14O9S2 | 390.007924379 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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