4-Hydroxybenzoic acid -3-sulfate
Showing entry for 4-Hydroxybenzoic acid -3-sulfate
Identification
- PhytoHub ID
- PHUB001752
- Name
- 4-Hydroxybenzoic acid -3-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 233.17
- Monoisotopic Mass
- 232.976147255
- Chemical Formula
- C7H5O7S
- IUPAC Name
- 5-carboxy-2-hydroxyphenyl sulfate
- InChI Key
- GSFKEOSQCKWCLH-UHFFFAOYSA-M
- InChI Identifier
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/p-1
- SMILES
OC(=O)C1=CC=C(O)C(OS([O-])(=O)=O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.04e+01 g/l
- LogS (ALOGPS)
- -1.38
- LogP (ALOGPS)
- 0.50
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 123.96000000000001
- Refractivity
- 46.146100000000004
- Polarizability
- 18.741498759510613
- Formal Charge
- -1
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.517435120762647
- pKa (strongest acidic)
- -2.6957594299758703
- Number of Rings
- 1
- 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
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 4-Hydroxybenzoic acid -3-sulfate | rat | urine | gut microbiota metabolite | Not Available | Not Available | C7H5O7S | 232.976147255 | Publications | ||||
Caffeic acid | 4-Hydroxybenzoic acid -3-sulfate | human | Not Available | host metabolism | Not Available | Not Available | C7H5O7S | 232.976147255 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available