trans-Resveratrol-3,4′,5-trisulfate
Showing entry for trans-Resveratrol-3,4′,5-trisulfate
Identification
- PhytoHub ID
- PHUB001488
- Name
- trans-Resveratrol-3,4′,5-trisulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 468.42
- Monoisotopic Mass
- 467.949089348
- Chemical Formula
- C14H12O12S3
- IUPAC Name
- [3-(sulfooxy)-5-[(1E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl]oxidanesulfonic acid
- InChI Key
- PTXZZWAYVALFLP-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C14H12O12S3/c15-27(16,17)24-12-5-3-10(4-6-12)1-2-11-7-13(25-28(18,19)20)9-14(8-11)26-29(21,22)23/h1-9H,(H,15,16,17)(H,18,19,20)(H,21,22,23)/b2-1+
- SMILES
OS(=O)(=O)OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.00e-01 g/l
- LogS (ALOGPS)
- -3.67
- LogP (ALOGPS)
- -1.44
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 8
- Polar Surface Area
- 190.79999999999995
- Refractivity
- 97.43089999999997
- Polarizability
- 41.03555331456717
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.9083648677775504
- 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
- ["Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "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 |
---|
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|