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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-01 02:14:58 UTC |
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Update Date | 2022-03-07 03:18:00 UTC |
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HMDB ID | HMDB0094666 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Nonyl cyclopropane |
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Description | nonylcyclopropane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). nonylcyclopropane is possibly neutral. |
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Structure | InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H24 |
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Average Molecular Weight | 168.324 |
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Monoisotopic Molecular Weight | 168.187800773 |
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IUPAC Name | nonylcyclopropane |
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Traditional Name | nonylcyclopropane |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCC1CC1 |
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InChI Identifier | InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3 |
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InChI Key | DTLFSMAJSOYMCO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Cycloalkanes |
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Direct Parent | Cycloalkanes |
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Alternative Parents | Not Available |
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Substituents | - Cycloalkane
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | 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 Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9200000000-fc40d34b8b236fcdaf70 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nonyl cyclopropane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Negative-QTOF | splash10-014i-0900000000-92beb89553297a735982 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOF | splash10-014i-0900000000-7ee7671019006f75d60a | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOF | splash10-0i09-9800000000-2528c897a086799b607c | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOF | splash10-014i-0900000000-ae74e3e995a910c0afee | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOF | splash10-014i-7900000000-639dfdfe9a8930892c6c | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOF | splash10-0a4l-9000000000-538e28333fde6ae90796 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Positive-QTOF | splash10-0673-9200000000-7397185a18d40354f81e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Positive-QTOF | splash10-052f-9000000000-cdde998577c56995bc10 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Positive-QTOF | splash10-0006-9000000000-cd079b8b6f46009a9915 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 10V, Negative-QTOF | splash10-014i-0900000000-63916477fa16a995df3c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 20V, Negative-QTOF | splash10-014i-0900000000-63916477fa16a995df3c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nonyl cyclopropane 40V, Negative-QTOF | splash10-1000-9200000000-00721f6c34b4c195a859 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Crohn's disease | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative colitis | | details |
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Associated Disorders and Diseases |
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Disease References | Crohn's disease |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
| Ulcerative colitis |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 522556 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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