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 20:37:26 UTC |
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Update Date | 2022-03-07 02:54:34 UTC |
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HMDB ID | HMDB0035613 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Epioxylubimin |
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Description | Epioxylubimin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Epioxylubimin. |
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Structure | CC1C(O)C(O)CC(C=O)C11CCC(C1)C(C)=C InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O3 |
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Average Molecular Weight | 252.3493 |
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Monoisotopic Molecular Weight | 252.172544634 |
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IUPAC Name | 8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde |
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Traditional Name | 8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde |
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CAS Registry Number | 69350-60-3 |
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SMILES | CC1C(O)C(O)CC(C=O)C11CCC(C1)C(C)=C |
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InChI Identifier | InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3 |
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InChI Key | YIGYYGXJIDAEOF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 123 - 124 °C | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Epioxylubimin,1TMS,isomer #1 | C=C(C)C1CCC2(C1)C(C=O)CC(O)C(O[Si](C)(C)C)C2C | 2151.9 | Semi standard non polar | 33892256 | Epioxylubimin,1TMS,isomer #2 | C=C(C)C1CCC2(C1)C(C=O)CC(O[Si](C)(C)C)C(O)C2C | 2128.1 | Semi standard non polar | 33892256 | Epioxylubimin,1TMS,isomer #3 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O)C(O)C2C | 2196.6 | Semi standard non polar | 33892256 | Epioxylubimin,2TMS,isomer #1 | C=C(C)C1CCC2(C1)C(C=O)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C | 2152.7 | Semi standard non polar | 33892256 | Epioxylubimin,2TMS,isomer #2 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C2C | 2197.5 | Semi standard non polar | 33892256 | Epioxylubimin,2TMS,isomer #3 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O[Si](C)(C)C)C(O)C2C | 2184.0 | Semi standard non polar | 33892256 | Epioxylubimin,3TMS,isomer #1 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C | 2223.7 | Semi standard non polar | 33892256 | Epioxylubimin,3TMS,isomer #1 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C | 2138.5 | Standard non polar | 33892256 | Epioxylubimin,1TBDMS,isomer #1 | C=C(C)C1CCC2(C1)C(C=O)CC(O)C(O[Si](C)(C)C(C)(C)C)C2C | 2405.2 | Semi standard non polar | 33892256 | Epioxylubimin,1TBDMS,isomer #2 | C=C(C)C1CCC2(C1)C(C=O)CC(O[Si](C)(C)C(C)(C)C)C(O)C2C | 2370.9 | Semi standard non polar | 33892256 | Epioxylubimin,1TBDMS,isomer #3 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O)C(O)C2C | 2456.7 | Semi standard non polar | 33892256 | Epioxylubimin,2TBDMS,isomer #1 | C=C(C)C1CCC2(C1)C(C=O)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C | 2629.7 | Semi standard non polar | 33892256 | Epioxylubimin,2TBDMS,isomer #2 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C2C | 2650.2 | Semi standard non polar | 33892256 | Epioxylubimin,2TBDMS,isomer #3 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(O)C2C | 2633.1 | Semi standard non polar | 33892256 | Epioxylubimin,3TBDMS,isomer #1 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C | 2866.0 | Semi standard non polar | 33892256 | Epioxylubimin,3TBDMS,isomer #1 | C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C | 2778.5 | 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 - Epioxylubimin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00du-3690000000-fa3ac78436e4da15f7a3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epioxylubimin GC-MS (2 TMS) - 70eV, Positive | splash10-003r-9218000000-47bcfd89bf5953576926 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epioxylubimin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epioxylubimin 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 - Epioxylubimin 10V, Positive-QTOF | splash10-0udi-0190000000-4737aff35012acde5a1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 20V, Positive-QTOF | splash10-0ktr-1490000000-4723ff0fc65548803296 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 40V, Positive-QTOF | splash10-00li-9620000000-ee88b3ec24837611134d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 10V, Negative-QTOF | splash10-0udi-0090000000-307b9572d1b1c2d6f1ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 20V, Negative-QTOF | splash10-0udi-0090000000-2ea504567a37c87c0da3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 40V, Negative-QTOF | splash10-000l-6950000000-683adb31ee6a2360e4ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 10V, Negative-QTOF | splash10-0udi-0090000000-bd724eba80f2ee5d7464 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 20V, Negative-QTOF | splash10-0udi-0090000000-6c693edf34ea1b142fda | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 40V, Negative-QTOF | splash10-066s-0190000000-f8f649bb95314a519678 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 10V, Positive-QTOF | splash10-0udi-0490000000-da6050481412584d8dbe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 20V, Positive-QTOF | splash10-0gbi-1790000000-6f2788c5b8cb787b453b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epioxylubimin 40V, Positive-QTOF | splash10-00lf-9700000000-189b7c9b030604df0bb3 | 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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