| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:02:22 UTC |
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| Update Date | 2020-05-11 20:27:35 UTC |
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| BMDB ID | BMDB0096171 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide |
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| Description | 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-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-(3',5'-dihydroxyphenyl)-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-(3',5'-dihydroxyphenyl)-valerate-O-glucuronide | Generator | | (2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
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| Chemical Formula | C17H22O11 |
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| Average Molecular Weight | 402.35 |
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| Monoisotopic Molecular Weight | 402.116211546 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=CC(O)=C1 |
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| InChI Identifier | InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1 |
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| InChI Key | COBSRKLPDWFDCG-AHLSELSJSA-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
- Hexose monosaccharide
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Monosaccharide
- Fatty acyl
- Oxane
- Benzenoid
- Pyran
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Carboxylic acid
- Acetal
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Alcohol
- 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 | 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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