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 21:00:58 UTC |
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Update Date | 2022-03-07 02:54:43 UTC |
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HMDB ID | HMDB0035962 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderic acid U |
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Description | Ganoderic acid U, also known as ganoderate u, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid U is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,22-24,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+ |
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Synonyms | Value | Source |
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Ganoderate u | Generator | (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate | Generator |
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Chemical Formula | C30H48O4 |
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Average Molecular Weight | 472.6997 |
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Monoisotopic Molecular Weight | 472.355260024 |
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IUPAC Name | (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid |
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Traditional Name | (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid |
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CAS Registry Number | 86377-51-7 |
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SMILES | CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O |
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InChI Identifier | InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,22-24,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+ |
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InChI Key | QHLHTTNIUVMWRY-VXLYETTFSA-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 | 196 - 199 °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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Ganoderic acid U,1TMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C | 3862.9 | Semi standard non polar | 33892256 | Ganoderic acid U,1TMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O | 3952.7 | Semi standard non polar | 33892256 | Ganoderic acid U,1TMS,isomer #3 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O | 3959.0 | Semi standard non polar | 33892256 | Ganoderic acid U,2TMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C | 3881.7 | Semi standard non polar | 33892256 | Ganoderic acid U,2TMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3859.9 | Semi standard non polar | 33892256 | Ganoderic acid U,2TMS,isomer #3 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O | 3962.5 | Semi standard non polar | 33892256 | Ganoderic acid U,3TMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 3782.5 | Semi standard non polar | 33892256 | Ganoderic acid U,1TBDMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C | 4088.2 | Semi standard non polar | 33892256 | Ganoderic acid U,1TBDMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O | 4178.4 | Semi standard non polar | 33892256 | Ganoderic acid U,1TBDMS,isomer #3 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O | 4184.5 | Semi standard non polar | 33892256 | Ganoderic acid U,2TBDMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O)C(=O)O[Si](C)(C)C(C)(C)C | 4335.6 | Semi standard non polar | 33892256 | Ganoderic acid U,2TBDMS,isomer #2 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 4278.2 | Semi standard non polar | 33892256 | Ganoderic acid U,2TBDMS,isomer #3 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O | 4397.2 | Semi standard non polar | 33892256 | Ganoderic acid U,3TBDMS,isomer #1 | C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 4432.9 | 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 - Ganoderic acid U GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0024900000-f56e885d18221202ac9b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid U GC-MS (3 TMS) - 70eV, Positive | splash10-00di-1100029000-a15219ee0041f6627c92 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid U GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid U 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 - Ganoderic acid U 10V, Positive-QTOF | splash10-0a4i-0000900000-41d114aaa976ff48c0d9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 20V, Positive-QTOF | splash10-0a4r-0004900000-97b95231c315393e4696 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 40V, Positive-QTOF | splash10-0a4i-3237900000-68b3fcd7fcd48a924354 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 10V, Negative-QTOF | splash10-00di-0000900000-b73adf41095a39bed7e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 20V, Negative-QTOF | splash10-0kor-0000900000-f199ff311220907bbacd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 40V, Negative-QTOF | splash10-0bt9-4001900000-7d80629596aa6865e146 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 10V, Positive-QTOF | splash10-006t-9203500000-c4163566b89e43e27f4d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 20V, Positive-QTOF | splash10-014j-9005100000-cb025094f98f68e4d3de | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 40V, Positive-QTOF | splash10-0a4j-9424000000-d148bfa9dcaf9174231c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 10V, Negative-QTOF | splash10-00fr-0000900000-e1bf121c1354d87b1af2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 20V, Negative-QTOF | splash10-004i-0002900000-0fb7068d929bf254d810 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid U 40V, Negative-QTOF | splash10-01t9-2002900000-8a1741dacf0462b8826b | 2021-09-24 | Wishart Lab | View Spectrum |
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