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 17:48:40 UTC |
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Update Date | 2022-03-07 02:53:17 UTC |
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HMDB ID | HMDB0032240 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide |
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Description | N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide, also known as fema 4267 (e form), belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide. |
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Structure | CC(C)=CCC\C(C)=C\CNC(=O)C1CC1 InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+ |
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Synonyms | Value | Source |
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(2E)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide | ChEBI | (e)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide | ChEBI | FEMA 4267 (e form) | ChEBI | N-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]cyclopropanecarboxamide | ChEBI | N-[(2E)-3,7-Dimethyl-2,6-octadienyl]cyclopropanecarboxamide | ChEBI | N-[(2Z)-3,7-Dimethylocta-2,6-dienyl]cyclopropanecarboxamide | HMDB | N-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]cyclopropanecarboximidate | Generator |
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Chemical Formula | C14H23NO |
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Average Molecular Weight | 221.3385 |
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Monoisotopic Molecular Weight | 221.177964363 |
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IUPAC Name | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide |
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Traditional Name | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide |
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CAS Registry Number | 744251-93-2 |
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SMILES | CC(C)=CCC\C(C)=C\CNC(=O)C1CC1 |
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InChI Identifier | InChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+ |
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InChI Key | UKNMSFRSBQONET-FMIVXFBMSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Cyclopropanecarboxylic acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | |
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Disposition | |
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Process | |
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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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CN(C(=O)C1CC1)[Si](C)(C)C | 1835.9 | Semi standard non polar | 33892256 | N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide,1TMS,isomer #1 | CC(C)=CCC/C(C)=C/CN(C(=O)C1CC1)[Si](C)(C)C | 1853.9 | Standard non polar | 33892256 | N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CN(C(=O)C1CC1)[Si](C)(C)C(C)(C)C | 2056.7 | Semi standard non polar | 33892256 | N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C/CN(C(=O)C1CC1)[Si](C)(C)C(C)(C)C | 2082.9 | Standard non polar | 33892256 |
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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 - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-9300000000-8b6134db22152ed4fb17 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 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 - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 10V, Positive-QTOF | splash10-00di-4890000000-9a9b0f09a14a5bc124b2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 20V, Positive-QTOF | splash10-014r-9610000000-2cc88c42b780bc084c4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 40V, Positive-QTOF | splash10-00kf-9100000000-d4d872c9b12b5df72875 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 10V, Negative-QTOF | splash10-00di-1190000000-8fcef029e1f9b2c8c37b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 20V, Negative-QTOF | splash10-00di-9770000000-89b8b1256ed3ed4aed15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 40V, Negative-QTOF | splash10-0006-9200000000-34925186fd61da40e7d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 10V, Negative-QTOF | splash10-00di-0190000000-035fbe2146db96e545d4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 20V, Negative-QTOF | splash10-00dl-9540000000-e8a520e7dfabc8a6c809 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 40V, Negative-QTOF | splash10-0006-9300000000-66697a9f4ecf9f1dd5cc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 10V, Positive-QTOF | splash10-01bc-9120000000-ef2f76d44af2e27f8446 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 20V, Positive-QTOF | splash10-014i-9000000000-e7a66179b3922de5d61b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 40V, Positive-QTOF | splash10-00kf-9000000000-115570d33c8ea120bab7 | 2021-09-22 | Wishart Lab | View Spectrum |
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