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 21:03:50 UTC |
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Update Date | 2022-03-07 02:54:44 UTC |
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HMDB ID | HMDB0036000 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Epoxyganoderiol B |
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Description | Epoxyganoderiol B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Epoxyganoderiol B 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/C30H46O3/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/h9,13,19-20,23,25,31H,8,10-12,14-18H2,1-7H3 |
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Synonyms | Value | Source |
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24S,25S-Epoxy-26-hydroxylanosta-7,9(11)-dien-3-one | HMDB |
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Chemical Formula | C30H46O3 |
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Average Molecular Weight | 454.6844 |
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Monoisotopic Molecular Weight | 454.344695338 |
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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-one |
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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-one |
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CAS Registry Number | 114020-57-4 |
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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/C30H46O3/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/h9,13,19-20,23,25,31H,8,10-12,14-18H2,1-7H3 |
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InChI Key | XOBQAKLXNUVCPN-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 B,1TMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C | 3628.9 | Semi standard non polar | 33892256 | Epoxyganoderiol B,1TMS,isomer #2 | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C | 3581.8 | Semi standard non polar | 33892256 | Epoxyganoderiol B,2TMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C | 3562.0 | Semi standard non polar | 33892256 | Epoxyganoderiol B,2TMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C | 3459.1 | Standard non polar | 33892256 | Epoxyganoderiol B,1TBDMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C | 3858.1 | Semi standard non polar | 33892256 | Epoxyganoderiol B,1TBDMS,isomer #2 | CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C | 3801.7 | Semi standard non polar | 33892256 | Epoxyganoderiol B,2TBDMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C | 4028.0 | Semi standard non polar | 33892256 | Epoxyganoderiol B,2TBDMS,isomer #1 | CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C | 3845.0 | 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 - Epoxyganoderiol B GC-MS (Non-derivatized) - 70eV, Positive | splash10-002r-2117900000-a9311d060cd7cd417952 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epoxyganoderiol B GC-MS (1 TMS) - 70eV, Positive | splash10-03di-3315970000-76d546c756e359ce1f96 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Epoxyganoderiol 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 - Epoxyganoderiol B 10V, Positive-QTOF | splash10-0a4i-0004900000-b1e3533e3d78235906c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Positive-QTOF | splash10-00n0-1109400000-5d2c583dea1da182a923 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Positive-QTOF | splash10-0554-3029300000-cd22bde8a3d0a430bbdf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Negative-QTOF | splash10-0udi-0000900000-5e70f5947389b8cb988d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Negative-QTOF | splash10-0uk9-1000900000-2644a9568f2937e27133 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Negative-QTOF | splash10-0a4i-9001300000-f02c18902910fa51e48a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Positive-QTOF | splash10-0a4i-0105900000-6fda60f33f4fbdf1e9cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Positive-QTOF | splash10-004i-0109300000-fb77ec843fbc5f492b65 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Positive-QTOF | splash10-01vk-3497000000-330fd0d5e36ab89598ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Negative-QTOF | splash10-0udi-0000900000-d4e9cd7a1be97e4ddcfb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Negative-QTOF | splash10-0udi-2004900000-88da953271a28eecb006 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Negative-QTOF | splash10-004i-1009600000-60b39efef043c00636d1 | 2021-09-22 | Wishart Lab | View Spectrum |
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