4-sulfoxy-5-(phenyl)valeric acid
Showing entry for 4-sulfoxy-5-(phenyl)valeric acid
Identification
- PhytoHub ID
- PHUB002779
- Name
- 4-sulfoxy-5-(phenyl)valeric acid
- Systematic Name
- 4-sulfoxy-5-(phenyl)valeric acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 274.29
- Monoisotopic Mass
- 274.051109345
- Chemical Formula
- C11H14O6S
- IUPAC Name
- 5-phenyl-4-(sulfooxy)pentanoic acid
- InChI Key
- GAQUQQROGBFRNX-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C11H14O6S/c12-11(13)7-6-10(17-18(14,15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)(H,14,15,16)
- SMILES
OC(=O)CCC(CC1=CC=CC=C1)OS(O)(=O)=O
- Structure
Structure for 4-sulfoxy-5-(phenyl)valeric acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 7
- Polar Surface Area
- 100.9
- Refractivity
- 62.82990000000001
- Polarizability
- 25.678855589418248
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -1.592686951335105
- 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
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available