metabolite

Showing entry for Resorcinol sulfate

Identification

PhytoHub ID
PHUB003024
Name
Resorcinol sulfate
Systematic Name
Not Available
Synonyms
  • hydroxybenzene 3-O-sulfate
CAS Number
Not Available
Average Mass
190.17
Monoisotopic Mass
189.993594467
Chemical Formula
C6H6O5S
IUPAC Name
(3-hydroxyphenyl)oxidanesulfonic acid
InChI Key
QQOGTJREOAHYMT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
SMILES
OC1=CC(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
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
83.83
Refractivity
40.0116
Polarizability
15.849578555075754
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.028147224078655
pKa (strongest acidic)
-2.4479155713072167
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-5402420c0634544cb5442021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-1fa138ccdfac9bb5c5012021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr7-9000000000-40f0652eabccf2728b652021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-65e842416b97970070f92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-65e842416b97970070f92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9100000000-433f5cb4ed0a3f6c2ffd2021-10-22View 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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