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 20:56:55 UTC |
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Update Date | 2022-03-07 02:54:41 UTC |
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HMDB ID | HMDB0035902 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Enokipodin B |
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Description | Enokipodin B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Enokipodin B. |
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Structure | CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O3 |
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Average Molecular Weight | 246.3016 |
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Monoisotopic Molecular Weight | 246.125594442 |
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IUPAC Name | 2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | 306951-08-6 |
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SMILES | CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3 |
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InChI Key | ZDVNWZXSNSTHPK-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 | - Cuparane sesquiterpenoid
- Sesquiterpenoid
- Quinone
- P-benzoquinone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Enokipodin B,1TMS,isomer #1 | CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C)=CC2(C)C)=CC1=O | 2214.3 | Semi standard non polar | 33892256 | Enokipodin B,1TMS,isomer #1 | CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C)=CC2(C)C)=CC1=O | 1932.7 | Standard non polar | 33892256 | Enokipodin B,1TMS,isomer #2 | CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C)CC2(C)C)=CC1=O | 2224.1 | Semi standard non polar | 33892256 | Enokipodin B,1TMS,isomer #2 | CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C)CC2(C)C)=CC1=O | 1952.3 | Standard non polar | 33892256 | Enokipodin B,1TBDMS,isomer #1 | CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)=CC1=O | 2464.4 | Semi standard non polar | 33892256 | Enokipodin B,1TBDMS,isomer #1 | CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)=CC1=O | 2154.5 | Standard non polar | 33892256 | Enokipodin B,1TBDMS,isomer #2 | CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)=CC1=O | 2477.6 | Semi standard non polar | 33892256 | Enokipodin B,1TBDMS,isomer #2 | CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)=CC1=O | 2176.0 | 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 - Enokipodin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uea-5980000000-76ad3f5a287281888258 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Enokipodin B 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 - Enokipodin B 10V, Positive-QTOF | splash10-0002-0190000000-03c723d3339c326768de | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 20V, Positive-QTOF | splash10-002b-5790000000-2e27b9ffd249eb1d3059 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 40V, Positive-QTOF | splash10-0gbc-9600000000-1e6a8475491fa964b8fd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 10V, Negative-QTOF | splash10-0002-0090000000-afc3569565fc0c56a0f9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 20V, Negative-QTOF | splash10-0002-0390000000-6374c02e70c21036be49 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 40V, Negative-QTOF | splash10-00dr-9710000000-648322b2e66809bab948 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 10V, Negative-QTOF | splash10-0002-0090000000-851e47b490f6973ef9e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 20V, Negative-QTOF | splash10-0002-0190000000-1d52af1db47894ebfe92 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 40V, Negative-QTOF | splash10-00tg-9710000000-4f80f481952f2ea0dc5c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 10V, Positive-QTOF | splash10-0002-0490000000-95fae543a44d9c1a031c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 20V, Positive-QTOF | splash10-00ar-8950000000-da29ab354474e856c2ae | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Enokipodin B 40V, Positive-QTOF | splash10-05ej-8910000000-7a995af62f70dc066ebc | 2021-09-25 | 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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