| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:11 UTC |
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| Update Date | 2020-05-11 20:27:30 UTC |
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| BMDB ID | BMDB0096160 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Trichloroethanol glucuronide |
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| Description | Trichloroethanol glucuronide, also known as urochloralic acid or urochloralate, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Trichloroethanol glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a glucuronic acid moeity (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Urochloralic acid | Kegg | | 2,2,2-Trichloroethyl beta-D-glucopyranosiduronic acid | Kegg | | Urochloralate | Generator | | 2,2,2-Trichloroethyl b-D-glucopyranosiduronate | Generator | | 2,2,2-Trichloroethyl b-D-glucopyranosiduronic acid | Generator | | 2,2,2-Trichloroethyl beta-D-glucopyranosiduronate | Generator | | 2,2,2-Trichloroethyl β-D-glucopyranosiduronate | Generator | | 2,2,2-Trichloroethyl β-D-glucopyranosiduronic acid | Generator |
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| Chemical Formula | C8H11Cl3O7 |
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| Average Molecular Weight | 325.528 |
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| Monoisotopic Molecular Weight | 323.957035827 |
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| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)oxane-2-carboxylic acid |
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| Traditional Name | trichloroethanol glucuronide |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1 |
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| InChI Key | IQOASJJGUQMXDW-GHQVIJFQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. |
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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 | O-glucuronides |
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| Alternative Parents | |
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| Substituents | - 1-o-glucuronide
- O-glucuronide
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Pyran
- Oxane
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Alkyl chloride
- Alkyl halide
- Organic oxide
- Carbonyl group
- Organochloride
- Organohalogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected 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 | Not Available |
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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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