| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:29 UTC |
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| Update Date | 2020-05-11 20:27:36 UTC |
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| BMDB ID | BMDB0096178 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide |
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| Description | 4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide 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. 4-Hydroxy-5-(phenyl)-valeric acid-O-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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| 4-Hydroxy-5-(phenyl)-valerate-O-glucuronide | Generator | | (2R,3R,4R,5S)-3,4,5-Trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylate | Generator |
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| Chemical Formula | C17H22O9 |
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| Average Molecular Weight | 370.3512 |
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| Monoisotopic Molecular Weight | 370.126382302 |
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| IUPAC Name | (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid |
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| Traditional Name | (2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(CCC(=O)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)CC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1 |
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| InChI Key | IMTGYVWDOAJQQP-UFZVYEDBSA-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 | - O-glucuronide
- 1-o-glucuronide
- Beta-hydroxy acid
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Hydroxy acid
- Pyran
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Acetal
- Carboxylic acid derivative
- Polyol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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 | 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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