3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Showing entry for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB001753
- Name
- 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 261.22
- Monoisotopic Mass
- 261.007447384
- Chemical Formula
- C9H9O7S
- IUPAC Name
- 5-(2-carboxyethyl)-2-hydroxyphenyl sulfate
- InChI Key
- MIMULQQHBAZGER-UHFFFAOYSA-M
- InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)/p-1
- SMILES
OC(=O)CCC1=CC=C(O)C(OS([O-])(=O)=O)=C1
- Structure
Structure for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 3.21e+00 g/l
- LogS (ALOGPS)
- -1.94
- LogP (ALOGPS)
- 0.70
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 123.96
- Refractivity
- 54.798500000000004
- Polarizability
- 22.659426220132644
- Formal Charge
- -1
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.413439904857457
- pKa (strongest acidic)
- -2.231573080921956
- 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
- Phenylpropanoic 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 |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic anions", "Organic oxides", "Phenoxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic anion", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxide", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epicatechin | 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate | rat | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9O7S | 261.007447384 | Publications | |||
| Caffeic acid | 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C9H9O7S | 261.007447384 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available