metabolite

Showing entry for Syringic acid-4-sulfate

Identification

PhytoHub ID
PHUB002464
Name
Syringic acid-4-sulfate
Systematic Name
3,5-Dimethoxy-benzoic acid-4-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
278.23
Monoisotopic Mass
278.009638456
Chemical Formula
C9H10O8S
IUPAC Name
3,5-dimethoxy-4-(sulfooxy)benzoic acid
InChI Key
RUXRRHGJTRVOSL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)
SMILES
COC1=CC(=CC(OC)=C1OS(O)(=O)=O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.25e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
-0.51
Hydrogen Acceptors
7
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
119.36000000000001
Refractivity
58.21330000000001
Polarizability
23.89485042117036
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.639736036453197
pKa (strongest acidic)
-2.5503563684396466
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
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 - 30V, Negativesplash10-00ea-1900000000-d630901fd4eb800b91162021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0930000000-e2e684920c657e2cfe832021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0090000000-adc5be1e920640da163a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0790000000-b35ae7525f11b49d6cc62019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-4930000000-84d2f2a9feafec878d4e2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-c17b1598d39c53e329a32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-0950000000-5b4d66506251d0e5993d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-e48bf60d5b08122d07e42019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-0090000000-aa9a8957c694378334492021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0090000000-79bc0f5e3ca28c91df0a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9640000000-3910f6dcaece1dbb2ff72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-ec870bfd02d587f5e5432021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0910000000-a51700b809b15dc256432021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-a5690c64785788961cf12021-09-22View 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
Coffee Chlorogenic acids Syringic acid-4-sulfatehumanurinehost-gut microbiota co-metaboliteNot AvailableNot Available1-5%C9H10O8S278.009638456 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

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