metabolite

Showing entry for Acetylphenol sulfate

Identification

PhytoHub ID
PHUB001959
Name
Acetylphenol sulfate
Systematic Name
Not Available
Synonyms
  • p-acetylphenyl sulfate
CAS Number
Not Available
Average Mass
216.21
Monoisotopic Mass
216.009244532
Chemical Formula
C8H8O5S
IUPAC Name
(4-acetylphenyl)oxidanesulfonic acid
InChI Key
HOFGLAYWQRGTKC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)
SMILES
CC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
80.67
Refractivity
48.4335
Polarizability
19.47126967737359
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.384566775030167
pKa (strongest acidic)
-2.3236138229286736
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0490000000-7d28fa91314b746c05c82018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0910000000-c13cb4fd93402bf965642018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0o70-9600000000-6f47034705664d08d2c12018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0190000000-b762009520b71ba94b572018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1930000000-262f8e716e79352c0ce62018-04-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ku-4900000000-6073cf6cc113d5d76c742018-04-06View 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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