metabolite

Showing entry for 4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid

Identification

PhytoHub ID
PHUB001991
Name
4-sulfoxy-5-(3’,4’-dihydroxyphenyl)valeric acid
Systematic Name
Not Available
Synonyms
  • 4-sulfoxy-5-(3,4-dihydroxyphenyl)valeric acid
  • 5-(3-hydroxyphenyl)-4-sulphoxyvaleric acid
  • 5-(3,4-dihydroxyphenyl)-4-sulfoxyvaleric acid
  • 5-(3'-hydroxyphenyl)-4'-sulphoxyvaleric acid
  • 5-(3',4'-dihydroxyphenyl)-4-sulfoxyvaleric acid
CAS Number
Not Available
Average Mass
306.29
Monoisotopic Mass
306.040938585
Chemical Formula
C11H14O8S
IUPAC Name
5-(3,4-dihydroxyphenyl)-4-(sulfooxy)pentanoic acid
InChI Key
NBKHZVHBUVNGQF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O8S/c12-9-3-1-7(6-10(9)13)5-8(2-4-11(14)15)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)
SMILES
OC(=O)CCC(CC1=CC(O)=C(O)C=C1)OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.84e+00 g/l
LogS (ALOGPS)
-2.22
LogP (ALOGPS)
-0.52
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
141.36
Refractivity
66.7917
Polarizability
27.572574708144618
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.289148277474
pKa (strongest acidic)
-1.935098731027867
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty acids and conjugates
Direct Parent Name
Sulfated fatty acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl sulfates", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl sulfate", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Sulfate-ester", "Sulfated fatty acid", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0392000000-6e37776e41307431144a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2950000000-a8571ba5702a86f3d3982019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-9400000000-4072049bda98ef5ad64a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0169000000-43e21318de82742edf8e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2691000000-6880625a0ceba102b67d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9620000000-1214ca095b17f995de752019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1119000000-11a0c581ea29769aed6e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9500000000-5be424d9749f27baf96e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-7900000000-07158ab8eca5c0f44ed02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abi-4985000000-3848eb4a4ac8eb8025952021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aca-3920000000-7c34e977ef46e18896062021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-3900000000-0bcb48f558df46d776ff2021-09-23View Spectrum

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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