3,5-Dihydroxyphenylpropanoic acid sulfate
Showing entry for 3,5-Dihydroxyphenylpropanoic acid sulfate
Identification
- PhytoHub ID
- PHUB001383
- Name
- 3,5-Dihydroxyphenylpropanoic acid sulfate
- Systematic Name
- sulfo 3-(3,5-dihydroxyphenyl)propanoate
- Synonyms
- 3-(3,5-Dihydroxyphenyl)-1-propanoate sulfate
- 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulfuric acid
- 3-(3,5-Dihydroxyphenyl)-1-propanoic acid sulphuric acid
- 3,5-Dihydroxyphenylpropionic acid sulfate
- DHPPA 3-sulfate
- CAS Number
- Not Available
- Average Mass
- 262.23
- Monoisotopic Mass
- 262.014723836
- Chemical Formula
- C9H10O7S
- IUPAC Name
- 3-[3-hydroxy-5-(sulfooxy)phenyl]propanoic acid
- InChI Key
- QAWYVDUSIDSFJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-6(1-2-9(11)12)4-8(5-7)16-17(13,14)15/h3-5,10H,1-2H2,(H,11,12)(H,13,14,15)
- SMILES
OC(=O)CCC1=CC(OS(O)(=O)=O)=CC(O)=C1
- Structure
Structure for 3,5-Dihydroxyphenylpropanoic acid sulfate
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 55.92020000000001
- Polarizability
- 23.418954135907505
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -6.03553276976076
- pKa (strongest acidic)
- -2.2433266750103025
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- HMDB
- HMDB0061117
- PubChem
- 131770033
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 | |
|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
| 3,5-Dihydroxybenzoic acid | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | 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)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Barley | Cereals and cereal products | Publications | Show | |
| Alkenylresorcinol C19:0 | Common wheat | Cereals and cereal products | Publications | Show | |
| Alkenylresorcinol C19:0 | Rye | Cereals and cereal products | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Alkenylresorcinol C19:0 | 3,5-Dihydroxyphenylpropanoic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | Publications | |||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic acid sulfate | Age | No effect | Publications | ||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic acid sulfate | Bmi | No effect | Publications | ||
| 3,5-Dihydroxybenzoic acid | 3,5-Dihydroxyphenylpropanoic acid sulfate | Sex | No effect | Publications |