| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:22:53 UTC |
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| Update Date | 2020-05-11 20:25:35 UTC |
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| BMDB ID | BMDB0011686 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | p-Cresol glucuronide |
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| Description | p-Cresol glucuronide, also known as pCG or p-tolyl b-D-glucuronide, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. p-Cresol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid | ChEBI | | Cresol glucuronide | ChEBI | | Cresyl glucuronide | ChEBI | | Cresylglucuronide | ChEBI | | p-Cresyl glucuronide | ChEBI | | p-Cresyl-beta-D-glucuronide | ChEBI | | p-Cresylglucuronide | ChEBI | | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylate | Generator | | p-Cresyl-b-D-glucuronide | Generator | | p-Cresyl-β-D-glucuronide | Generator | | 4-Methylphenyl beta-D-glucopyranosiduronate | HMDB | | 4-Methylphenyl beta-D-glucopyranosiduronic acid | HMDB | | pCG | HMDB | | 4-Cresylglucuronide | HMDB | | p-Tolyl b-D-glucuronide | HMDB | | p-Tolyl β-D-glucuronide | HMDB | | p-Cresol glucuronide | ChEBI |
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| Chemical Formula | C13H16O7 |
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| Average Molecular Weight | 284.2619 |
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| Monoisotopic Molecular Weight | 284.089602866 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid |
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| CAS Registry Number | 17680-99-8 |
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| SMILES | CC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 |
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| InChI Identifier | InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1 |
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| InChI Key | JPAUCQAJHLSMQW-XPORZQOISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Beta-hydroxy acid
- Toluene
- Monocyclic benzene moiety
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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