Identification

PhytoHub ID
PHUB002227
Name
3-(Phenyl)propionic acid-4′-sulfate
Systematic Name
3-(phenyl)propanoic acid-4′-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
246.23
Monoisotopic Mass
246.019809216
Chemical Formula
C9H10O6S
IUPAC Name
Not Available
InChI Key
YKAVCSNFDHAGEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)
SMILES
OC(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.07e+00 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
-0.67
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Phenylpropanoic 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
Yerba mate Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

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 3-(Phenyl)propionic acid-4′-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H10O6S246.019809216 Detailed Intervention Studies
Black tea Flavan-3-ols 3-(Phenyl)propionic acid-4′-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C9H10O6S246.019809216 Detailed Intervention Studies Publications
Coffee Chlorogenic acids 3-(Phenyl)propionic acid-4′-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C9H10O6S246.019809216 Detailed Intervention Studies Publications
Yerba mate Chlorogenic acids 3-(Phenyl)propionic acid-4′-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available<1%C9H10O6S246.019809216 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Coffee Chlorogenic acids 3-(Phenyl)propionic acid-4′-sulfateMicrobiotaEffect, clusters Publications
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