3-(Phenyl)propionic acid-4′-sulfate
Showing entry for 3-(Phenyl)propionic acid-4′-sulfate
Identification
- PhytoHub ID
- PHUB002227
- Name
- 3-(Phenyl)propionic acid-4′-sulfate
- Systematic Name
- 3-(phenyl)propanoic acid-4′-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 246.23
- Monoisotopic Mass
- 246.019809216
- Chemical Formula
- C9H10O6S
- IUPAC Name
- Not Available
- InChI Key
- YKAVCSNFDHAGEG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)
- SMILES
OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Structure for 3-(Phenyl)propionic acid-4′-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.07e+00 g/l
- LogS (ALOGPS)
- -2.36
- LogP (ALOGPS)
- -0.67
- 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
- Phenylpropanoic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Yerba mate Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Phytohub
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