metabolite

Showing entry for Pyrogallol 1-O-sulfate

Identification

PhytoHub ID
PHUB001967
Name
Pyrogallol 1-O-sulfate
Systematic Name
Benzene-2,3-diol-1-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
206.17
Monoisotopic Mass
205.988509087
Chemical Formula
C6H6O6S
IUPAC Name
(2,3-dihydroxyphenyl)oxidanesulfonic acid
InChI Key
NGVLEQPKHLWZLN-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
SMILES
OC1=C(O)C(OS(O)(=O)=O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
104.05999999999999
Refractivity
41.9925
Polarizability
16.734274871049173
Formal Charge
0
Physiological Charge
Not Available
pKa (strongest basic)
-4.729867291720829
pKa (strongest acidic)
-2.5938631822315235
Number of Rings
1
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Not Available
Class
Not Available
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Black tea 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, Positivesplash10-0a4i-0390000000-af17223abf956fbc03812017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-1910000000-0c71c445bdda888892f72017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbj-9100000000-40a7eee22fd280644da12017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-d046451f755082a020522017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2930000000-9e40b0c6715f7610c8312017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9700000000-79ddb37c1a0c68d31b342017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0950000000-f757b8c726cbc827f28a2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-acfb7fb0823f45fad68d2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9200000000-dc8378c33094343714652021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-b346cb631d4a34e2848b2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f7k-9040000000-b1e3325828761570b2bc2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-89d6b04da68ddd41b8d42021-10-12View 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
Black tea Flavan-3-ols Pyrogallol 1-O-sulfatehumanurinegut microbiota metaboliteNot AvailableNot Available10-30%C6H6O6S205.988509087 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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