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 17:46:23 UTC |
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Update Date | 2022-03-07 02:53:10 UTC |
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HMDB ID | HMDB0031906 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Muridienin 4 |
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Description | Muridienin 4 belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Muridienin 4. |
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Structure | CCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,34-35H,3-13,16-17,20-33H2,1-2H3/b15-14+,19-18+ |
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Synonyms | Value | Source |
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3-(15,19-Dotriacontadienyl)-5-methyl-2(5H)-furanone | HMDB |
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Chemical Formula | C37H66O2 |
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Average Molecular Weight | 542.9187 |
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Monoisotopic Molecular Weight | 542.506281356 |
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IUPAC Name | 3-[(15E,19E)-dotriaconta-15,19-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one |
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Traditional Name | 3-[(15E,19E)-dotriaconta-15,19-dien-1-yl]-5-methyl-5H-furan-2-one |
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CAS Registry Number | 206131-79-5 |
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SMILES | CCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCCCC1=CC(C)OC1=O |
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InChI Identifier | InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,34-35H,3-13,16-17,20-33H2,1-2H3/b15-14+,19-18+ |
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InChI Key | JMBHJZMDMSBICG-HOTZHUKSSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. |
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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 alcohols |
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Direct Parent | Annonaceous acetogenins |
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Alternative Parents | |
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Substituents | - Annonaceae acetogenin skeleton
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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 - Muridienin 4 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bu0-4793200000-77f19d85a9f28fa835e4 | 2017-09-01 | 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 - Muridienin 4 10V, Positive-QTOF | splash10-0006-0000490000-91b35c2d72feaa604933 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 20V, Positive-QTOF | splash10-0f7k-0303910000-8f3d9ebc45ed8752fd13 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 40V, Positive-QTOF | splash10-106v-1120900000-d2f89c6091333e03a092 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 10V, Negative-QTOF | splash10-0006-1000390000-72a80a085bc763c12882 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 20V, Negative-QTOF | splash10-0005-2000890000-9bb221540888cc6a06f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 40V, Negative-QTOF | splash10-00kb-3000900000-299ff0e5c20b097ec0be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 10V, Negative-QTOF | splash10-0006-0000090000-d173f19dcb6691bff8db | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 20V, Negative-QTOF | splash10-0006-2000290000-f87a586925db7aec2557 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 40V, Negative-QTOF | splash10-006t-5500930000-2c57897b1314bec99f66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 10V, Positive-QTOF | splash10-0006-0101190000-61803e4f24ec9491fd10 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 20V, Positive-QTOF | splash10-002g-2000390000-1f9ffa31f35efd932bf4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Muridienin 4 40V, Positive-QTOF | splash10-0536-9102300000-6f74309746fd19fc6f50 | 2021-09-23 | Wishart Lab | View Spectrum |
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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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