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Showing Compound p-Cresol sulfate (FDB028333)

Record Information
Version1.0
Creation date2011-09-21 01:38:07 UTC
Update date2019-11-26 03:21:27 UTC
Primary IDFDB028333
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Cresol sulfate
Descriptionp-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has been linked to cardiovascular disease and oxidative injury. [HMDB]
CAS Number3233-58-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.3 g/LALOGPS
logP-0.88ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability16.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8O3S
IUPAC name4-methylbenzene-1-sulfonic acid
InChI IdentifierInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyJOXIMZWYDAKGHI-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(C=C1)S(O)(=O)=O
Average Molecular Weight172.202
Monoisotopic Molecular Weight172.019414812
Classification
Description Belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parentp-Methylbenzenesulfonates
Alternative Parents
Substituents
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Toluene
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Role

Industrial application:

Foods
  • Dairy products
  • Eggs
  • Meats

    • Grains:

    Nuts and legumes:

    Physico-Chemical Properties
    Physico-Chemical Properties - Experimental
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    GC-MSp-Cresol sulfate, non-derivatized, GC-MS Spectrumsplash10-004m-7970000000-1d52a5deeb555385dd84Spectrum
    GC-MSp-Cresol sulfate, non-derivatized, GC-MS Spectrumsplash10-004m-7970000000-1d52a5deeb555385dd84Spectrum
    Predicted GC-MSp-Cresol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-938ee4a29fd12e145c3eSpectrum
    Predicted GC-MSp-Cresol sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0fa26790bdae62d2f9372021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-05di-7900000000-d4586ea5109738cd28de2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3efcc1fdafaf68596c132021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-004i-9200000000-e6d02384d163b8652ef62021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004i-9400000000-3acc4cb96eb90c46eab72021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-4786552fedf27d52f5ff2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-8e801c5f02b8b91ac0c82021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00di-0900000000-d4f2ab7d5f049cf00bce2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-9df35bcc2b4f4ad07c7d2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-05di-6900000000-114fba49849a17a555792021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-1900000000-e6e656b40417d4e53cbc2021-09-20View Spectrum
    MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-00di-1900000000-403b11ba3a676ce16d8e2021-09-20View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d0b1914485d9ea6a8ed12016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-74933fb0a0cfaed5004f2016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-9100000000-e58b15b2e4247f942ffd2016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-297c45510f8bcc2c73322016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-10b19a616e398d436d3d2016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-a5047b754e5ca626159b2016-08-03View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9800000000-6a6e47b392412e3380cf2021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-47d2029de8830d06652e2021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-678d1f8502351120ed4e2021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-fccc99d7e497248254302021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-f7c1cb2b8c24df5cd33e2021-10-12View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-4900000000-2ad36f938d38a4332b302021-10-12View Spectrum
    NMRNot Available
    ChemSpider ID3806481
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound ID4615423
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDHMDB11635
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    Processing...
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference