metabolite

Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic sulfate

Identification

PhytoHub ID
PHUB002910
Name
5-(3,5-dihydroxyphenyl)pentanoic sulfate
Systematic Name
5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid
Synonyms
  • 3,5-Dihydroxyphenylvalerate sulfate
  • 3,5-Dihydroxyphenylvaleric acid sulfuric acid
  • 5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acid
CAS Number
Not Available
Average Mass
290.29
Monoisotopic Mass
290.046023965
Chemical Formula
C11H14O7S
IUPAC Name
Not Available
InChI Key
GXGQOCNOANVHKV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)
SMILES
OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
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

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
5-(3,5-dihydroxyphenyl)pentanoic acidMiscellaneous phytochemical metabolitesAlkylresorcinol metabolitesNot AvailableShow 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-0090000000-196136a2dc74be13d63d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-1690000000-5820d092b937fad2d0782019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001d-7910000000-fe790d4d1984466e7b152019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-42f97e6062992984e9242019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1490000000-10727317ab04e31282162019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-9720000000-fda84f2cf2328e5907fd2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000x-0090000000-8e873abbdb382bac341a2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j4u-0920000000-2a32d2f289d2fb851f692021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mk-2900000000-f6ccd89073b82325ec642021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-36b28ab33a5115351c932021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-6090000000-1b29a2f1fc7a25815f472021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9210000000-f89cc7ae6717a617b4002021-09-24View 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
5-(3,5-dihydroxyphenyl)pentanoic acid 5-(3,5-dihydroxyphenyl)pentanoic sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC11H14O7S290.046023965 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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