metabolite

Showing entry for 3-(phenyl)propionic acid-3′-sulfate

Identification

PhytoHub ID
PHUB002286
Name
3-(phenyl)propionic acid-3′-sulfate
Systematic Name
3-(phenyl)propanoic acid-3′-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
246.23
Monoisotopic Mass
246.019809216
Chemical Formula
C9H10O6S
IUPAC Name
3-[3-(sulfooxy)phenyl]propanoic acid
InChI Key
IQWLPDPKVFZEOK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)
SMILES
OC(=O)CCC1=CC(OS(O)(=O)=O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.20e+00 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
-0.71
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
100.89999999999999
Refractivity
53.93930000000001
Polarizability
22.05835459289318
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-2.074403909033981
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
Phenylpropanoic acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Orange flavanonesPolyphenolsFlavonoidsFlavanonesShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-370cd746debe7033f4182021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00xr-0900000000-dc314cd77eddcddd9a442021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-d48650b5800094170b9f2017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0950000000-8962d2ddeedcd1ff6e292017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l2-5900000000-4b6a81759ee64dc460532017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-14bf817d2a74e0217d892017-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-1960000000-98cfafea53bc4a6431c52017-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9400000000-21f067e93a2a13ee1d222017-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0590000000-7819185d346cdd9e16cf2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1890000000-9b4b5f6fe13a6ce722ce2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-3900000000-68b7f792437a0515944d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0090000000-9cf8e37290d3c91461432021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3090000000-86226e68d579a939d0122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9700000000-9115c9c07343469631e32021-09-22View 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 3-(phenyl)propionic acid-3′-sulfateNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H10O6S246.019809216 Detailed Intervention Studies
Coffee Chlorogenic acids 3-(phenyl)propionic acid-3′-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h<20 nmol/L<1%C9H10O6S246.019809216 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

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