Benzoic acid-3-sulfate
Showing entry for Benzoic acid-3-sulfate
Identification
- PhytoHub ID
- PHUB002231
- Name
- Benzoic acid-3-sulfate
- Systematic Name
- Benzoic acid-3-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 218.18
- Monoisotopic Mass
- 217.988509087
- Chemical Formula
- C7H6O6S
- IUPAC Name
- Not Available
- InChI Key
- MZYPOJMKJHCOQG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
- SMILES
OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1
- Structure
Structure for Benzoic acid-3-sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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 | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | Benzoic acid-3-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C7H6O6S | 217.988509087 | Detailed Intervention Studies | |||
| Green tea Flavan-3-ols | Benzoic acid-3-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C7H6O6S | 217.988509087 | Detailed Intervention Studies | Publications | ||
| Black tea Flavan-3-ols | Benzoic acid-3-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C7H6O6S | 217.988509087 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|