Vanillic acid-4-O-sulfate
Showing entry for Vanillic acid-4-O-sulfate
Identification
- PhytoHub ID
- PHUB001294
- Name
- Vanillic acid-4-O-sulfate
- Systematic Name
- 3-methoxybenzoic acid-4-sulfate
- Synonyms
- 3-Methoxybenzoic acid-4-sulfate
- Vanillic acid-4-sulfate
- CAS Number
- Not Available
- Average Mass
- 248.21
- Monoisotopic Mass
- 247.999073772
- Chemical Formula
- C8H8O7S
- IUPAC Name
- 3-methoxy-4-(sulfooxy)benzoic acid
- InChI Key
- TXRKUXPAEPOCIX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
- SMILES
COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O
- Structure
Structure for Vanillic acid-4-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.38e+00 g/l
- LogS (ALOGPS)
- -2.02
- LogP (ALOGPS)
- -0.77
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 110.13000000000001
- Refractivity
- 51.75010000000001
- Polarizability
- 21.064637082458326
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.929206541662974
- pKa (strongest acidic)
- -2.5583886644089846
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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 | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Vanillic acid | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- M-methoxybenzoic acids and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "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)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Vanillic acid-4-O-sulfate | human | feces, serum, urine | Not Available | Not Available | Not Available | Not Available | C8H8O7S | 247.999073772 | Publications | |||
| Coffee Chlorogenic acids | Vanillic acid-4-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 5-10% | C8H8O7S | 247.999073772 | Detailed Intervention Studies | Publications | ||
| Vanillic acid | Vanillic acid-4-O-sulfate | human | plasma | host metabolism | Not Available | 0.5-2µmol/L | Not Available | C8H8O7S | 247.999073772 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | Vanillic acid-4-O-sulfate | Microbiota | Effect, clusters | Publications |