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 20:37:53 UTC |
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Update Date | 2022-03-07 02:54:34 UTC |
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HMDB ID | HMDB0035621 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganoderic acid R |
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Description | Ganoderic acid R, also known as ganoderate R, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid R is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+ |
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Synonyms | Value | Source |
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Ganoderate R | Generator | Ganoderic acid r? | HMDB | Ganodermic acid S | MeSH | Ganodermic acid DM | MeSH | Ganodermic acid S, (3alpha,15alpha,24E)-isomer | MeSH | Ganodermic acid S, (3alpha,22S,24E)-isomer | MeSH | Lanosta-7,9(11),24-trien-3,15-diacetoxy-26-Oic acid | MeSH | (2E)-5-(Acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate | Generator | Ganoderic acid R | MeSH |
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Chemical Formula | C34H50O6 |
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Average Molecular Weight | 554.7572 |
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Monoisotopic Molecular Weight | 554.360739332 |
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IUPAC Name | (2E)-5-(acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid |
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Traditional Name | (2E)-5-(acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid |
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CAS Registry Number | 103963-39-9 |
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SMILES | CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+ |
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InChI Key | RXLRLJSRXDHQCH-KEBDBYFISA-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 | 201 - 202 °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 IndicesUnderivatizedDerivatized |
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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 R GC-MS (Non-derivatized) - 70eV, Positive | splash10-002p-2003950000-bd92520b91f70e6d21f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid R GC-MS (1 TMS) - 70eV, Positive | splash10-03xr-2004194000-a1f8e0962fe7b2e360c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid R GC-MS ("Ganoderic acid R,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganoderic acid R GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | 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 R 10V, Positive-QTOF | splash10-0bta-0000690000-6be275ac48a7d8336c50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Positive-QTOF | splash10-0002-0001920000-7609e702945bb01984d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Positive-QTOF | splash10-00kb-0001910000-b2c20bfd4e4a01c6a05b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Negative-QTOF | splash10-0w29-1000290000-16a24d0353b827c6e63a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Negative-QTOF | splash10-0o6r-4000980000-95864091dc5650ba8c67 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Negative-QTOF | splash10-066r-5001910000-3990069b40bac381d7d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Negative-QTOF | splash10-0pb9-9000480000-c187bee2572fba2c565f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Negative-QTOF | splash10-0a4i-9000330000-e68d3866be61fb9663af | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Negative-QTOF | splash10-0a4i-9200200000-823a9153f064216f6df8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Positive-QTOF | splash10-002s-0311910000-53a13d6fe7a8bf7ed501 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Positive-QTOF | splash10-0002-0100900000-a01db3c8d87d49459367 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Positive-QTOF | splash10-08gl-3539000000-71329834008c034a220e | 2021-09-22 | Wishart Lab | View Spectrum |
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