metabolite

Showing entry for Dihydroisoferulic acid-3'-O-sulfate

Identification

PhytoHub ID
PHUB001592
Name
Dihydroisoferulic acid-3'-O-sulfate
Systematic Name
3-(4'-methoxyphenyl)propanoic acid-3'-sulfate
Synonyms
  • 3-(4-methoxyphenyl)propanoic acid-3-sulfate
  • 3-(4′-Methoxyphenyl)propionic-3′-O-sulfate
  • dihydro-isoferulic acid-3-sulfate
CAS Number
Not Available
Average Mass
276.26
Monoisotopic Mass
276.0303739
Chemical Formula
C10H12O7S
IUPAC Name
3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid
InChI Key
QZIYZVFIROFZCV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)
SMILES
COC1=C(OS(O)(=O)=O)C=C(CCC(O)=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.53e-01 g/l
LogS (ALOGPS)
-2.56
LogP (ALOGPS)
-0.57
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
110.13000000000001
Refractivity
60.40250000000001
Polarizability
24.942346177296788
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.917150632510777
pKa (strongest acidic)
-2.1326724306635874
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
Yerba mate Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow 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
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "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, Positivesplash10-0a4i-0090000000-4c878be7e35d35aba6892019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-057i-1790000000-4cb447914e82f828428b2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ur-9710000000-385591e5450516a996752019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-bfb94093f0ee5f6444902019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1950000000-bdffab3cad94e5df2ffd2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-9810000000-2096e6cf338bd2f903c02019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-0c9056aed8173f0d90982021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2950000000-b735e3acff361c082ed82021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007k-8940000000-4ef1ea0bc6c95cb71cee2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0980000000-2d4b9cf934d1164779c12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-a9db477b3376cea7484f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-0900000000-211a6f81c7f40ac2985b2021-09-22View 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 Dihydroisoferulic acid-3'-O-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h<20 nmol/L<1%C10H12O7S276.0303739 Detailed Intervention Studies Publications
Yerba mate Chlorogenic acids Dihydroisoferulic acid-3'-O-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h20-50 nmol/L<1%C10H12O7S276.0303739 Detailed Intervention Studies Publications
Coffee Chlorogenic acids Dihydroisoferulic acid-3'-O-sulfatehumanplasma, urinehost-gut microbiota co-metabolite5h-8h20-50 nmol/L<1%C10H12O7S276.0303739 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Coffee Chlorogenic acids Dihydroisoferulic acid-3'-O-sulfateMicrobiotaEffect, clusters Publications
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