Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2022-09-09 20:43:30 UTC |
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Update Date | 2022-09-22 18:34:51 UTC |
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HMDB ID | HMDB0341368 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | ONO-8711 |
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Description | ONO-8711 belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on ONO-8711. |
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Structure | [H]\C(CCCC(O)=O)=C(/[H])[C@@]1([H])C2([H])CCC([H])(CC2)[C@]1([H])CNS(=O)(=O)C1=CC=C(Cl)C=C1C InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1 |
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Synonyms | Value | Source |
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6-((2S,3S)-3-(4-Chloro-2-methylphenysulfonylaminomethyl)-bicyclo(2.2.2)octan-2-yl)-5Z-hexenoic acid | MeSH |
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Chemical Formula | C22H30ClNO4S |
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Average Molecular Weight | 440.0 |
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Monoisotopic Molecular Weight | 439.1584073 |
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IUPAC Name | (5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid |
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Traditional Name | (5Z)-6-[(2R,3S)-3-[(4-chloro-2-methylbenzenesulfonamido)methyl]bicyclo[2.2.2]octan-2-yl]hex-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]\C(CCCC(O)=O)=C(/[H])[C@@]1([H])C2([H])CCC([H])(CC2)[C@]1([H])CNS(=O)(=O)C1=CC=C(Cl)C=C1C |
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InChI Identifier | InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1 |
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InChI Key | VVEXPDRCGCQELD-CFDZEDGGSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Benzenesulfonamides |
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Alternative Parents | |
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Substituents | - Benzenesulfonamide
- Benzenesulfonyl group
- Medium-chain fatty acid
- Chlorobenzene
- Halobenzene
- Halogenated fatty acid
- Toluene
- Fatty acyl
- Unsaturated fatty acid
- Fatty acid
- Organosulfonic acid amide
- Aryl chloride
- Aryl halide
- Aminosulfonyl compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
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