metabolite

Showing entry for 2-methoxy-benzene-1-sulfate

Identification

PhytoHub ID
PHUB002194
Name
2-methoxy-benzene-1-sulfate
Systematic Name
2-methoxy-benzene-1-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
204.2
Monoisotopic Mass
204.009244532
Chemical Formula
C7H8O5S
IUPAC Name
(2-methoxyphenyl)oxidanesulfonic acid
InChI Key
AQTYXAPIHMXAAV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
SMILES
COC1=C(OS(O)(=O)=O)C=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
72.83
Refractivity
44.493900000000004
Polarizability
17.715115622061557
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.9176657354695115
pKa (strongest acidic)
-2.2794163475347817
Number of Rings
1
Rule of Five
Yes
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
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Black tea Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0a4i-0900000000-55dcc608af0037906ab32021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-28a0f2e4f90e35ac55a12021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-7860e9604560df9580c42017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a70-0920000000-02830b32dc1e2f73e9fd2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-ca2b18a86013204d151b2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-275a3d5e7793f6dde7fc2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-1930000000-f1d560df0292dbb9edc42017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-a9783124b34914687fb22017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0960000000-64a7410131d0662273f02021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-5900000000-836176cdd31df5ecb53f2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kmi-6900000000-5f28170f45c405290ab32021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-ca2df71642be8b8709e32021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9210000000-44abe55c81c5a31cd5362021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-9efcbb4cb28fc520a20a2021-10-12View 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
Black tea Flavan-3-ols 2-methoxy-benzene-1-sulfatehumanplasmagut microbiota metabolite8h-12hNot AvailableNot AvailableC7H8O5S204.009244532 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back