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 23:02:26 UTC |
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Update Date | 2022-03-07 02:55:30 UTC |
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HMDB ID | HMDB0037781 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderiol C |
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Description | Ganoderiol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol C is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3 |
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Synonyms | Value | Source |
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7a-Ethoxy-24,25,26-trihydroxy-8-lanosten-3-one | HMDB |
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Chemical Formula | C32H54O5 |
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Average Molecular Weight | 518.7682 |
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Monoisotopic Molecular Weight | 518.397124838 |
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IUPAC Name | 9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one |
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Traditional Name | 9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one |
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CAS Registry Number | 114567-44-1 |
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SMILES | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 |
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InChI Identifier | InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3 |
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InChI Key | NBPAZLNDCXUMSM-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 homopolycyclic 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 | Solid |
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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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Ganoderiol C,1TMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO)C1(C)CC2 | 4070.2 | Semi standard non polar | 33892256 | Ganoderiol C,1TMS,isomer #2 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C)C1(C)CC2 | 4083.2 | Semi standard non polar | 33892256 | Ganoderiol C,1TMS,isomer #3 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C)C1(C)CC2 | 4062.2 | Semi standard non polar | 33892256 | Ganoderiol C,1TMS,isomer #4 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 | 3958.7 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2 | 4052.5 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #2 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1(C)CC2 | 4029.6 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #3 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO)C1(C)CC2 | 3901.5 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #4 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2 | 4069.9 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #5 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C)C1(C)CC2 | 3919.8 | Semi standard non polar | 33892256 | Ganoderiol C,2TMS,isomer #6 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C)C1(C)CC2 | 3888.6 | Semi standard non polar | 33892256 | Ganoderiol C,3TMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2 | 4079.0 | Semi standard non polar | 33892256 | Ganoderiol C,3TMS,isomer #2 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2 | 3908.9 | Semi standard non polar | 33892256 | Ganoderiol C,3TMS,isomer #3 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1(C)CC2 | 3875.0 | Semi standard non polar | 33892256 | Ganoderiol C,3TMS,isomer #4 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2 | 3931.1 | Semi standard non polar | 33892256 | Ganoderiol C,4TMS,isomer #1 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2 | 3924.0 | Semi standard non polar | 33892256 | Ganoderiol C,4TMS,isomer #1 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2 | 3722.2 | Standard non polar | 33892256 | Ganoderiol C,1TBDMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1(C)CC2 | 4286.3 | Semi standard non polar | 33892256 | Ganoderiol C,1TBDMS,isomer #2 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4303.4 | Semi standard non polar | 33892256 | Ganoderiol C,1TBDMS,isomer #3 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4275.1 | Semi standard non polar | 33892256 | Ganoderiol C,1TBDMS,isomer #4 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 | 4163.0 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4489.6 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #2 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4472.3 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #3 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1(C)CC2 | 4332.5 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #4 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4501.0 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #5 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4356.3 | Semi standard non polar | 33892256 | Ganoderiol C,2TBDMS,isomer #6 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4316.5 | Semi standard non polar | 33892256 | Ganoderiol C,3TBDMS,isomer #1 | CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4739.4 | Semi standard non polar | 33892256 | Ganoderiol C,3TBDMS,isomer #2 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4571.9 | Semi standard non polar | 33892256 | Ganoderiol C,3TBDMS,isomer #3 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4548.3 | Semi standard non polar | 33892256 | Ganoderiol C,3TBDMS,isomer #4 | CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2 | 4590.1 | 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 - Ganoderiol C GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fbi-8001940000-28433b8e79a934ef7eca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderiol C GC-MS (2 TMS) - 70eV, Positive | splash10-00kb-1001019000-ce687a869b5b9e1e5cb2 | 2017-10-06 | 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 - Ganoderiol C 10V, Positive-QTOF | splash10-0gb9-1001690000-3fb7f2769e4653d2b898 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Positive-QTOF | splash10-0gx0-4102930000-bb7849bac7be84f15b37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Positive-QTOF | splash10-0a4i-4109810000-ff3f024362a600a9d985 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Negative-QTOF | splash10-014i-3000790000-1172cb1b1c7285f4aea5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Negative-QTOF | splash10-00n3-3000910000-fe20afacc84ac86dcfd5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Negative-QTOF | splash10-0ab9-6200900000-9289c9c33d10fd240f8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Negative-QTOF | splash10-014i-0000090000-ace6a872d31c696be50f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Negative-QTOF | splash10-014i-5200980000-7060eb81dee334188079 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Negative-QTOF | splash10-0aor-9101720000-99a51599191539753a53 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Positive-QTOF | splash10-000x-0901750000-0fb9ded75161f1d3fb75 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Positive-QTOF | splash10-0a4u-7911820000-f7c9515896a2be376116 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Positive-QTOF | splash10-0006-9116000000-e4f0841c3f4d0659829a | 2021-09-24 | Wishart Lab | View Spectrum |
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