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 20:19:38 UTC |
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Update Date | 2022-03-07 02:54:28 UTC |
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HMDB ID | HMDB0035353 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Epoxyganoderiol C |
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Description | Epoxyganoderiol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Epoxyganoderiol C is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H48O3/c1-19(8-11-25-30(7,18-31)33-25)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-32H,8,10-12,14-18H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O3 |
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Average Molecular Weight | 456.7003 |
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Monoisotopic Molecular Weight | 456.360345402 |
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IUPAC Name | 14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol |
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Traditional Name | 14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol |
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CAS Registry Number | 114020-58-5 |
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SMILES | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C30H48O3/c1-19(8-11-25-30(7,18-31)33-25)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-32H,8,10-12,14-18H2,1-7H3 |
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InChI Key | DDRCMNMGPGTECR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic 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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Epoxyganoderiol C,1TMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C | 3628.6 | Semi standard non polar | 33892256 | Epoxyganoderiol C,1TMS,isomer #2 | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C | 3620.3 | Semi standard non polar | 33892256 | Epoxyganoderiol C,2TMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C | 3587.0 | Semi standard non polar | 33892256 | Epoxyganoderiol C,1TBDMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C | 3859.9 | Semi standard non polar | 33892256 | Epoxyganoderiol C,1TBDMS,isomer #2 | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C | 3831.2 | Semi standard non polar | 33892256 | Epoxyganoderiol C,2TBDMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C | 4037.7 | Semi 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 - Epoxyganoderiol C GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-1005900000-53b99a4caf30623aaa2d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epoxyganoderiol C GC-MS (2 TMS) - 70eV, Positive | splash10-000i-2201390000-e01ee3e663b044299698 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epoxyganoderiol C 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 - Epoxyganoderiol C 10V, Positive-QTOF | splash10-052r-0003900000-fdd167c5f8d85d0bc042 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 20V, Positive-QTOF | splash10-000i-1109500000-aa9809762b642ff576ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 40V, Positive-QTOF | splash10-0udr-3019300000-9ccb865af219c74dbe42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 10V, Negative-QTOF | splash10-0a4i-0000900000-c5086e26c693d309407f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 20V, Negative-QTOF | splash10-0a4r-1000900000-a1cb08d6efa101bc7db7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 40V, Negative-QTOF | splash10-0a4i-9002500000-0afbe5cefcfed1ac3dd7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 10V, Positive-QTOF | splash10-0a5i-0104900000-13d66cd660bc89dd3a4a | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 20V, Positive-QTOF | splash10-001r-0219600000-c00addae4d0f2b7b9c28 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 40V, Positive-QTOF | splash10-06di-5598100000-c6de91579dad8f3203da | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 10V, Negative-QTOF | splash10-0a4r-0000900000-830e1ef1e9283e776c97 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 20V, Negative-QTOF | splash10-0a4i-2004900000-ec7ac60a2df71f156b95 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol C 40V, Negative-QTOF | splash10-0569-0009800000-9b71dbbb3195e339d1d4 | 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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