Mono-hydroxylated pterostilbene sulfate
Showing entry for Mono-hydroxylated pterostilbene sulfate
Identification
- PhytoHub ID
- PHUB001521
- Name
- Mono-hydroxylated pterostilbene sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 352.36
- Monoisotopic Mass
- 352.061674029
- Chemical Formula
- C16H16O7S
- IUPAC Name
- {4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenyl}oxidanesulfonic acid
- InChI Key
- ZFNUYNYEAPCTLK-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C16H16O7S/c1-21-13-7-12(8-14(10-13)22-2)4-3-11-5-6-16(15(17)9-11)23-24(18,19)20/h3-10,17H,1-2H3,(H,18,19,20)/b4-3+
- SMILES
COC1=CC(\C=C\C2=CC(O)=C(OS(O)(=O)=O)C=C2)=CC(OC)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.05e-02 g/l
- LogS (ALOGPS)
- -3.94
- LogP (ALOGPS)
- 1.08
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 6
- Polar Surface Area
- 102.29000000000002
- Refractivity
- 88.39279999999998
- Polarizability
- 35.11659031398855
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.539950161987815
- pKa (strongest acidic)
- -2.2678465680497806
- 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
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Pterostilbene | 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", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Stilbene", "Styrene", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Pterostilbene | Blueberry | Fruit, Berries | Publications | Show | |
Pterostilbene | Coffee | Coffee and coffee products | Publications | Show | |
Pterostilbene | Deerberry | Fruit, Berries | Publications | Show | |
Pterostilbene | Grape juice | Beverages, Non-alcoholic | Publications | Show | |
Pterostilbene | Grape wine | Beverages, Alcoholic | Publications | Show | |
Pterostilbene | Green tea | Teas and herbal teas | Publications | Show | |
Pterostilbene | Red champagne | Beverages, Alcoholic | Publications | Show | |
Pterostilbene | Red wine | Beverages, Alcoholic | Publications | Show | |
Pterostilbene | White champagne | Beverages, Alcoholic | Publications | Show | |
Pterostilbene | White wine | Beverages, Alcoholic | Publications | Show |
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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Pterostilbene | Mono-hydroxylated pterostilbene sulfate | mouse | urine | host metabolism | Not Available | Not Available | Not Available | C16H16O7S | 352.061674029 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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