| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:37 UTC |
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| Update date | 2017-01-19 02:36:42 UTC |
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| FoodComEx ID | PC000960 |
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| FoodDB Record | FDB028333 |
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| Chemical Information |
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| Name | p-Cresol sulfate |
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| Description | p-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] |
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| CAS Number | 3233-58-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 4-Cresol sulfate | ChEBI | | 4-Cresol sulfuric acid | Generator | | 4-Cresol sulphate | Generator | | 4-Cresol sulphuric acid | Generator | | mono(4-methylphenyl) Sulfate | hmdb | | p-Cresol sulfate | hmdb | | p-Cresol sulphate | hmdb | | P-Cresyl sulfate | HMDB | | P-Cresyl sulphate | HMDB | | P-Cresyl-sulfate | HMDB | | P-Cresyl-sulphate | HMDB | | P-Cresylsulfate | HMDB | | p-Cresylsulphate | hmdb | | p-Tolyl sulfate (6CI,7CI) | hmdb | | P-Tolyl sulphate (6ci,7ci) | HMDB | | para-Cresol sulfate | hmdb | | Para-cresol sulphate | HMDB | | Sulfate mono-P-tolyl ester | Generator | | Sulfuric acid mono-P-tolyl ester | ChEBI | | sulfuric acid mono(p-tolyl) ester (8CI) | hmdb | | Sulphate mono-P-tolyl ester | Generator | | Sulphuric acid mono-P-tolyl ester | Generator |
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| Chemical Formula | C7H8O3S |
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| IUPAC name | 4-methylbenzene-1-sulfonic acid |
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| InChI Identifier | InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) |
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| InChI Key | JOXIMZWYDAKGHI-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=C(C=C1)S(O)(=O)=O |
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| Average Molecular Weight | 172.202 |
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| Monoisotopic Molecular Weight | 172.019414812 |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzenesulfonic acids and derivatives |
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| Direct Parent | p-Methylbenzenesulfonates |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 200 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
