Showing metabocard for Buellin (MMDBc0001279)
Microbial
| Record Information | |||||||||||||
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| Version | 1.0 | ||||||||||||
| Status | Detected and Quantified | ||||||||||||
| Creation Date | 2021-05-14 19:33:52 UTC | ||||||||||||
| Update Date | 2022-08-12 19:56:27 UTC | ||||||||||||
| Metabolite ID | MMDBc0001279 | ||||||||||||
| Metabolite Identification | |||||||||||||
| Common Name | Buellin | ||||||||||||
| Description | methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||
| Structure |  | ||||||||||||
| Synonyms |
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| Molecular Formula | C18H17Cl3O6 | ||||||||||||
| Average Mass | 435.68 | ||||||||||||
| Monoisotopic Mass | 434.0090714 | ||||||||||||
| IUPAC Name | Not Available | ||||||||||||
| Traditional Name | Not Available | ||||||||||||
| CAS Registry Number | Not Available | ||||||||||||
| SMILES | Not Available | ||||||||||||
| InChI Identifier | InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3 | ||||||||||||
| InChI Key | OYHGZQVOFWBBGE-UHFFFAOYSA-N | ||||||||||||
| Chemical Taxonomy | |||||||||||||
| Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. | ||||||||||||
| Kingdom | Organic compounds | ||||||||||||
| Super Class | Benzenoids | ||||||||||||
| Class | Benzene and substituted derivatives | ||||||||||||
| Sub Class | Diphenylethers | ||||||||||||
| Direct Parent | Diphenylethers | ||||||||||||
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| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||||||
| External Descriptors | Not Available | ||||||||||||
| Functional Ontology | |||||||||||||
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| Physical Properties | |||||||||||||
| State | Expected Solid | ||||||||||||
| Predicted Properties | Not Available | ||||||||||||
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| Cellular Locations | Not Available | ||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||
| Tissue Locations | Not Available | ||||||||||||
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| Pathways |
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| Microbial Pathways | |||||||||||||
| Pathways | This table shows at most 5 pathways. For the full list of associated pathways: See All Associated Bacterial Pathways
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Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
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| HMDB ID | Not Available | ||||||||||||
| DrugBank ID | Not Available | ||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||
| FooDB ID | Not Available | ||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||
| Chemspider ID | Not Available | ||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||
| BioCyc ID | Not Available | ||||||||||||
| BiGG ID | Not Available | ||||||||||||
| Wikipedia Link | Not Available | ||||||||||||
| METLIN ID | Not Available | ||||||||||||
| PubChem Compound | 44614015 | ||||||||||||
| PDB ID | Not Available | ||||||||||||
| ChEBI ID | 144206 | ||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||
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| Synthesis Reference | Not Available | ||||||||||||
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