Identification

PhytoHub ID
PHUB001583
Name
Benzoic acid-4-O-sulfate
Systematic Name
benzoic acid-4-sulfate
Synonyms
  • 4-Hydroxybenozic acid-4-O-sulfate
CAS Number
Not Available
Average Mass
218.18
Monoisotopic Mass
217.988509087
Chemical Formula
C7H6O6S
IUPAC Name
4-(sulfooxy)benzoic acid
InChI Key
RJTYSXVYCZAUHE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
SMILES
OC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.78e+00 g/l
LogS (ALOGPS)
-1.89
LogP (ALOGPS)
-0.91
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
100.9
Refractivity
45.28690000000001
Polarizability
18.28771356839114
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-2.5663350291443185
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
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow 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
["Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic homomonocyclic compound", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

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 Benzoic acid-4-O-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC7H6O6S217.988509087 Detailed Intervention Studies
Black tea Flavan-3-ols Benzoic acid-4-O-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C7H6O6S217.988509087 Detailed Intervention Studies Publications
Coffee Chlorogenic acids Benzoic acid-4-O-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available5-10%C7H6O6S217.988509087 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Coffee Chlorogenic acids Benzoic acid-4-O-sulfateMicrobiotaEffect, clusters Publications
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