metabolite

Showing entry for hydroxyphenylacetic acid-4′-sulfate

Identification

PhytoHub ID
PHUB002287
Name
hydroxyphenylacetic acid-4′-sulfate
Systematic Name
hydroxyphenylacetic acid-4′-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
232.21
Monoisotopic Mass
232.004159152
Chemical Formula
C8H8O6S
IUPAC Name
sulfo 2-(4-hydroxyphenyl)acetate
InChI Key
BVUMIHICABFWGS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O6S/c9-7-3-1-6(2-4-7)5-8(10)14-15(11,12)13/h1-4,9H,5H2,(H,11,12,13)
SMILES
OC1=CC=C(CC(=O)OS(O)(=O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.81e+00 g/l
LogS (ALOGPS)
-2.11
LogP (ALOGPS)
-0.60
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
100.9
Refractivity
49.6251
Polarizability
20.28907697313951
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.9585573294338
pKa (strongest acidic)
-2.1135936120969725
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
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylacetic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent Name
1-hydroxy-2-unsubstituted benzenoids
Alternative Parent Names
["Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid salts", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organic salts", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid salt", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-0940000000-66e181e42374194d71162021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-36790e89fd0d1d09d7ed2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-be8fcb391ff4630885502021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-8d0ba5b0a2cef835e98b2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-b427a7756f10c58e23532021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9600000000-87092524bd4a7899f6ca2021-10-22View 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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Orange flavanones hydroxyphenylacetic acid-4′-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC8H8O6S232.004159152 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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