| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:49 UTC |
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| Update Date | 2020-05-11 20:25:16 UTC |
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| BMDB ID | BMDB0010347 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Octanoylglucuronide |
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| Description | Octanoylglucuronide 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. Based on a literature review very few articles have been published on Octanoylglucuronide. |
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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-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid | ChEBI | | Octanoylglucuronoside | ChEBI | | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylate | Generator | | Octanoyl-beta-D-glucuronide | MeSH | | Octanoyl-beta-D-glucuronoside | HMDB | | Octanoyl-beta-delta-glucuronide | HMDB | | Octanoyl-beta-delta-glucuronoside | HMDB | | Octanoylglucuronide | ChEBI | | Octanoyl-b-D-glucuronide | Generator, HMDB | | Octanoyl-β-D-glucuronide | Generator, HMDB |
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| Chemical Formula | C14H24O8 |
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| Average Molecular Weight | 320.3356 |
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| Monoisotopic Molecular Weight | 320.147117744 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid |
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| Traditional Name | octanoylglucuronide |
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| CAS Registry Number | 99910-55-1 |
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| SMILES | CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O |
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| InChI Identifier | InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 |
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| InChI Key | ASFORWUCPCKFPY-BYNIDDHOSA-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
- Beta-hydroxy acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Monosaccharide
- Fatty acyl
- Oxane
- Pyran
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Acetal
- Carboxylic acid
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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 | |
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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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