3,5-dihydroxyphenylethanol sulfate
Showing entry for 3,5-dihydroxyphenylethanol sulfate
Identification
- PhytoHub ID
- PHUB002906
- Name
- 3,5-dihydroxyphenylethanol sulfate
- Systematic Name
- 1-(3,5-dihydroxyphenyl)ethyl hydrogen sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 234.23
- Monoisotopic Mass
- 234.01980921
- Chemical Formula
- C8H10O6S
- IUPAC Name
- [1-(3,5-dihydroxyphenyl)ethoxy]sulfonic acid
- InChI Key
- XNDWVDBWTFTAHQ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10O6S/c1-5(14-15(11,12)13)6-2-7(9)4-8(10)3-6/h2-5,9-10H,1H3,(H,11,12,13)
- SMILES
CC(C1=CC(=CC(=C1)O)O)OS(=O)(=O)O
- Structure
Structure for 3,5-dihydroxyphenylethanol sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 104.06
- Refractivity
- 51.24630000000002
- Polarizability
- 21.094655941736228
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.677619193678538
- pKa (strongest acidic)
- -2.093448996073329
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 3-(3,5-Dihydroxyphenyl)propanoic acid | (Poly)phenol metabolites | Alkylresorcinol metabolites | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3,5-dihydroxyphenylethanol sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C8H10O6S | 234.01980921 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|