metabolite

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
Similar Structures

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

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Phenylvalerolactones and phenylvaleric acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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

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