Dihydro-resveratrol-3-O-sulfate
Showing entry for Dihydro-resveratrol-3-O-sulfate
Identification
- PhytoHub ID
- PHUB001414
- Name
- Dihydro-resveratrol-3-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 310.32
- Monoisotopic Mass
- 310.051109345
- Chemical Formula
- C14H14O6S
- IUPAC Name
- {3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl}oxidanesulfonic acid
- InChI Key
- KAVKAZLSONPCRU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H14O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)
- SMILES
OC1=CC=C(CCC2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 104.05999999999999
- Refractivity
- 76.3307
- Polarizability
- 30.155526772310864
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.442613450803563
- pKa (strongest acidic)
- -1.9974668494815457
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 84038
- PubChem
- 86583349
- MetaboLights
- MTBLC84038
- PeakForestCompound
- 000863
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 | |
---|---|---|---|---|
Dihydro-resveratrol | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
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", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- ["dihydroresveratrol sulfate"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-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 Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum |
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydro-resveratrol-3-O-sulfate | Curcumin | human | plasma | Not Available | Not Available | Not Available | Not Available | C21H20O6 | 368.125988364 | ||||
Dihydro-resveratrol | Dihydro-resveratrol-3-O-sulfate | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C14H14O6S | 310.051109345 | ||||
Resveratrol (trans-) | Dihydro-resveratrol-3-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C14H14O6S | 310.051109345 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|