Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:30:15 UTC |
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Update Date | 2022-03-07 02:55:40 UTC |
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HMDB ID | HMDB0038223 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Carnocin U I49 |
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Description | Carnocin U I49 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Carnocin U I49 has been detected, but not quantified in, fishes. This could make carnocin u I49 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carnocin U I49. |
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Structure | CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1 InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+ |
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Synonyms | Value | Source |
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4-(((e)-[4-(Octyloxy)phenyl]methylidene)amino)benzonitrile | HMDB | P-Octyloxybenzylidene P-cyanoaniline | HMDB | P-Octyloxybenzylidene-P-cyanoaniline | HMDB |
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Chemical Formula | C22H26N2O |
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Average Molecular Weight | 334.4546 |
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Monoisotopic Molecular Weight | 334.204513464 |
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IUPAC Name | 4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile |
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Traditional Name | 4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile |
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CAS Registry Number | 142540-01-0 |
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SMILES | CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1 |
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InChI Identifier | InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+ |
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InChI Key | OUUJTVZTPFJGMR-HKOYGPOVSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Benzonitrile
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Shiff base
- Aldimine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Carbonitrile
- Nitrile
- Organic nitrogen compound
- Organonitrogen compound
- Imine
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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 | |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Carnocin U I49 GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9260000000-3a16c30479e77677f19c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carnocin U I49 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 - Carnocin U I49 10V, Positive-QTOF | splash10-00kr-0229000000-c54a0be2aa645e966e77 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Positive-QTOF | splash10-014i-3393000000-a60adf9c211dcd77e92c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Positive-QTOF | splash10-052f-9310000000-0829e87a9cf45818eae5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Negative-QTOF | splash10-001i-0149000000-0b09722b286e9238cce2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Negative-QTOF | splash10-00e9-0294000000-9ee41dfd50718087e92d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Negative-QTOF | splash10-01b9-1940000000-9acd87d59f53e245dd20 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Positive-QTOF | splash10-000i-0009000000-a366a1928da447301b33 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Positive-QTOF | splash10-000i-3189000000-2cf9a8ddcee3e6e74d93 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Positive-QTOF | splash10-0a4i-8970000000-ac7b1d20695e94bbb4bc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Negative-QTOF | splash10-0089-0059000000-bf44aacd6cf9b769ffb9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Negative-QTOF | splash10-001i-0039000000-f15d9c42fcf99264afe1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Negative-QTOF | splash10-01b9-0950000000-acf5fd661977eaea84d1 | 2021-09-24 | Wishart Lab | View Spectrum |
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