metabolite

Showing entry for 3,5-Dihydroxybenzoic acid sulfate

Identification

PhytoHub ID
PHUB002902
Name
3,5-Dihydroxybenzoic acid sulfate
Systematic Name
3-hydroxy-5-sulfooxybenzoic acid
Synonyms
Not Available
CAS Number
2169090-42-8
Average Mass
234.18
Monoisotopic Mass
233.983423707
Chemical Formula
C7H6O7S
IUPAC Name
Not Available
InChI Key
NDZHPENMJGDGPX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
SMILES
C1=C(C=C(C=C1O)OS(=O)(=O)O)C(=O)O
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
3,5-Dihydroxybenzoic 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, Positivesplash10-00lr-0290000000-08c9f6ffb737ae7e48542021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0910000000-e4d01b73fee71a5449be2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-7900000000-8e5ed7598ab6aef5c1702021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-64544088b0077a7c18b92021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0940000000-4481d8af645fc72f31c42021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dl-6900000000-3358bd47401183527e2f2021-09-25View 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
3,5-Dihydroxybenzoic acid 3,5-Dihydroxybenzoic acid sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC7H6O7S233.983423707 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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