metabolite

Showing entry for 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate

Identification

PhytoHub ID
PHUB002263
Name
5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
Systematic Name
5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.29
Monoisotopic Mass
290.046023965
Chemical Formula
C11H14O7S
IUPAC Name
Not Available
InChI Key
OUPGXCOAIUBOQD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O7S/c12-9-6-5-8(3-1-2-4-11(13)14)7-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
SMILES
OC(=O)CCCCC1=CC=C(O)C(OS(O)(=O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
-4.372762430300872
pKa (strongest acidic)
-1.9313152492449952
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Hazelnut Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-f996b04d7c5c1a58df602019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-1490000000-4902cfc6aeee88b0a6f82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9710000000-cab76a91c5eb73cc93e02019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-aac7b27b783789307fa72019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1490000000-bc75f50ef38f9b6af7412019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9710000000-f6222f15963916e92dfc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-7101d8b5b387599466202021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-4090000000-485a7e885d5feb6d7e952021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-5930000000-279cc516f3bf3475c6702021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0190000000-b61e0db0392d0efc39632021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006w-0930000000-0d26acfa8741c245e49b2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-2900000000-67ea151121f84eda7c122021-09-24View 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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Hazelnut Flavan-3-ols 5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available5-10%C11H14O7S290.046023965 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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