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 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, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(C(=O)O[Si](C)(C)C)=CC=C1OS(=O)(=O)O) | Positive | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 |