Identification

PhytoHub ID
PHUB001921
Name
3-Hydroxybenzoic acid-4-sulfate
Systematic Name
3-Hydroxybenzoic acid-4-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
248.21
Monoisotopic Mass
247.999073772
Chemical Formula
C8H8O7S
IUPAC Name
2-[3-hydroxy-4-(sulfooxy)phenyl]acetic acid
InChI Key
ZQTJTTSZJNFQGJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)
SMILES
OC(=O)CC1=CC(O)=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.02e+00 g/l
LogS (ALOGPS)
-1.91
LogP (ALOGPS)
-0.78
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
121.13000000000001
Refractivity
51.3192
Polarizability
20.981003713208388
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.421460085600957
pKa (strongest acidic)
-2.3575815891937606
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
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caffeic acidPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caffeic acid 3-Hydroxybenzoic acid-4-sulfatehumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC8H8O7S247.999073772 Publications
Orange flavanones 3-Hydroxybenzoic acid-4-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C8H8O7S247.999073772 Detailed Intervention Studies Publications
Black tea Flavan-3-ols 3-Hydroxybenzoic acid-4-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C8H8O7S247.999073772 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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