Identification

PhytoHub ID
PHUB001294
Name
Vanillic acid-4-O-sulfate
Systematic Name
3-methoxybenzoic acid-4-sulfate
Synonyms
  • 3-Methoxybenzoic acid-4-sulfate
  • Vanillic acid-4-sulfate
CAS Number
Not Available
Average Mass
248.21
Monoisotopic Mass
247.999073772
Chemical Formula
C8H8O7S
IUPAC Name
3-methoxy-4-(sulfooxy)benzoic acid
InChI Key
TXRKUXPAEPOCIX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
SMILES
COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.38e+00 g/l
LogS (ALOGPS)
-2.02
LogP (ALOGPS)
-0.77
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
110.13000000000001
Refractivity
51.75010000000001
Polarizability
21.064637082458326
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.929206541662974
pKa (strongest acidic)
-2.5583886644089846
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
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical
Vanillic acidPolyphenolsPhenolic acidsHydroxybenzoic acidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
M-methoxybenzoic acids and derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-1960000000-0504414d58a59a1325f62017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9272000000-d57b9fca4e862e9047732017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-1c987472df7b6ef1cd782017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-1960000000-b60b95a52bda88dfb6052017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9620000000-0842cb37f9c7777e6d122017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-2b59120eb186bb6911a92017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxs-0940000000-0d684f8d4fbf918cac002017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1900000000-8a0487cf7234e41fff612017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-95ed6f8036e753ec16372021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-6190000000-68079814d4c76ee9149a2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-376ad301cb9422249a142021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-482572f338ae90744e0d2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0910000000-bec306359471ede56f032021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6900000000-995f694f1345976e78282021-09-25View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Vanillic acid-4-O-sulfatehumanfeces, serum, urineNot AvailableNot AvailableNot AvailableNot AvailableC8H8O7S247.999073772 Publications
Coffee Chlorogenic acids Vanillic acid-4-O-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available5-10%C8H8O7S247.999073772 Detailed Intervention Studies Publications
Vanillic acid Vanillic acid-4-O-sulfatehumanplasmahost metabolismNot Available0.5-2┬Ámol/LNot AvailableC8H8O7S247.999073772 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

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