Vanillin 4-sulfate
Showing entry for Vanillin 4-sulfate
Identification
- PhytoHub ID
- PHUB001377
- Name
- Vanillin 4-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 232.21
- Monoisotopic Mass
- 232.004159152
- Chemical Formula
- C8H8O6S
- IUPAC Name
- (4-formyl-2-methoxyphenyl)oxidanesulfonic acid
- InChI Key
- OUIKMDRGUNIXSP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
- SMILES
COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1
- Structure
Structure for Vanillin 4-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 9.61e-01 g/l
- LogS (ALOGPS)
- -2.38
- LogP (ALOGPS)
- -0.75
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 89.9
- Refractivity
- 51.07790000000001
- Polarizability
- 20.052552523371055
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.922969912838491
- pKa (strongest acidic)
- -2.470975062056742
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 20822599
- Chemistry Dashboard
- DTXSID70609948
- Phenol-Explorer
- 1054
- FooDB (Compounds)
- FDB029965
- PeakForestCompound
- 000835
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Vanillin | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Benzaldehydes", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzenoid", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "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 | |||
|---|---|---|---|---|---|
| Vanillin | Vanilla | Herbs and Spices | Publications | Show | |
| Vanillin | Whisky | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Vanillin | Vanillin 4-sulfate | human | plasma | gut microbiota metabolite | Not Available | 5-20µmol/L | Not Available | C8H8O6S | 232.004159152 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|