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 17:41:30 UTC |
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Update Date | 2022-03-07 02:52:51 UTC |
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HMDB ID | HMDB0031183 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide |
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Description | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N-(2-hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide. |
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Structure | C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ |
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Synonyms | Value | Source |
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Hydroxy-g-isosanshool | HMDB |
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Chemical Formula | C18H27NO2 |
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Average Molecular Weight | 289.4125 |
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Monoisotopic Molecular Weight | 289.204179113 |
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IUPAC Name | (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide |
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Traditional Name | (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide |
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CAS Registry Number | 127514-62-9 |
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SMILES | C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O |
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InChI Identifier | InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ |
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InChI Key | CRPPMKFSMRODIQ-FMBIJHKPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty amides |
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Direct Parent | N-acyl amines |
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Alternative Parents | |
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Substituents | - N-acyl-amine
- Tertiary alcohol
- 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
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | |
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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 | 5.22 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide | C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O | 3803.5 | Standard polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide | C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O | 2440.6 | Standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide | C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O | 2610.7 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,1TMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O[Si](C)(C)C | 2604.0 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,1TMS,isomer #2 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O)[Si](C)(C)C | 2474.6 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,2TMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O[Si](C)(C)C)[Si](C)(C)C | 2559.3 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,2TMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O[Si](C)(C)C)[Si](C)(C)C | 2616.1 | Standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,1TBDMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O[Si](C)(C)C(C)(C)C | 2818.8 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,1TBDMS,isomer #2 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O)[Si](C)(C)C(C)(C)C | 2699.2 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,2TBDMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3006.6 | Semi standard non polar | 33892256 | N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide,2TBDMS,isomer #1 | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)N(CC(C)(C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3078.3 | Standard non polar | 33892256 |
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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 - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9770000000-fe4c4967bddeb00643c6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide GC-MS (1 TMS) - 70eV, Positive | splash10-001j-6962000000-1d6da7fb0a6c033d666f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 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-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 10V, Positive-QTOF | splash10-007c-9070000000-3cd1159fb4803af4b14d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 20V, Positive-QTOF | splash10-00dr-9110000000-b781cef831f5d842b3ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 40V, Positive-QTOF | splash10-00dr-9100000000-22d5db88b5e047f656bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 10V, Negative-QTOF | splash10-000i-0090000000-b85c3542be629f9a3f09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 20V, Negative-QTOF | splash10-00dr-3690000000-e32503eda48fc190825f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 40V, Negative-QTOF | splash10-00dr-9510000000-f176bfc9d563cdfdd047 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 10V, Negative-QTOF | splash10-000i-1190000000-7ded81754a1736c35842 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 20V, Negative-QTOF | splash10-000i-5980000000-bd429518d0a75ff2b1d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 40V, Negative-QTOF | splash10-02t9-4900000000-80e2ba5dcec984bc1452 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 10V, Positive-QTOF | splash10-0006-2490000000-18523a49a7d55d49916b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 20V, Positive-QTOF | splash10-00kf-9730000000-e0c1490d1c2deb221865 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide 40V, Positive-QTOF | splash10-00kf-9500000000-949a5ed474687daa46f4 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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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 | FDB003202 |
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KNApSAcK ID | C00056778 |
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Chemspider ID | 30776889 |
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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 | 14135316 |
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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 | rw1825291 |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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