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 20:17:51 UTC |
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Update Date | 2022-03-07 02:54:28 UTC |
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HMDB ID | HMDB0035334 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ganodermic acid Jb |
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Description | Ganodermic acid Jb, also known as ganodermate JB, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganodermic acid Jb 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)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+ |
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Synonyms | Value | Source |
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Ganodermate JB | Generator | (2E)-6-{5,12-dihydroxy-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 |
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Chemical Formula | C30H46O4 |
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Average Molecular Weight | 470.6838 |
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Monoisotopic Molecular Weight | 470.33960996 |
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IUPAC Name | (2E)-6-{5,12-dihydroxy-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)-6-{5,12-dihydroxy-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 | 112430-68-9 |
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SMILES | CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C |
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InChI Identifier | InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+ |
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InChI Key | VFCVARJMDQZNKD-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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ganodermic acid Jb,1TMS,isomer #1 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C | 3822.2 | Semi standard non polar | 33892256 | Ganodermic acid Jb,1TMS,isomer #2 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O | 3911.1 | Semi standard non polar | 33892256 | Ganodermic acid Jb,1TMS,isomer #3 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O | 3911.1 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TMS,isomer #1 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C | 3718.5 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TMS,isomer #2 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C | 3760.1 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TMS,isomer #3 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O | 3810.5 | Semi standard non polar | 33892256 | Ganodermic acid Jb,3TMS,isomer #1 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C | 3599.2 | Semi standard non polar | 33892256 | Ganodermic acid Jb,1TBDMS,isomer #1 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 4060.8 | Semi standard non polar | 33892256 | Ganodermic acid Jb,1TBDMS,isomer #2 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O | 4133.1 | Semi standard non polar | 33892256 | Ganodermic acid Jb,1TBDMS,isomer #3 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O | 4139.6 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TBDMS,isomer #1 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 4173.8 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TBDMS,isomer #2 | C/C(=C\CCC(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 4216.2 | Semi standard non polar | 33892256 | Ganodermic acid Jb,2TBDMS,isomer #3 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O | 4258.4 | Semi standard non polar | 33892256 | Ganodermic acid Jb,3TBDMS,isomer #1 | C/C(=C\CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C | 4274.7 | 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 - Ganodermic acid Jb GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kdl-0012900000-7d53cef5b8951720cc4f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganodermic acid Jb GC-MS (3 TMS) - 70eV, Positive | splash10-00di-1010059000-a7efd85f2ea53cb78276 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganodermic acid Jb GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ganodermic acid Jb 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 - Ganodermic acid Jb 10V, Positive-QTOF | splash10-0udr-0001900000-307c59222e43c04f3b48 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 20V, Positive-QTOF | splash10-0pdr-0005900000-7e02b0e59a49b20f21f9 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 40V, Positive-QTOF | splash10-0a4i-4519800000-117ee14bce4bd0024d49 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 10V, Negative-QTOF | splash10-014i-0000900000-b8791dd205737681b5d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 20V, Negative-QTOF | splash10-0lfr-0000900000-47a388826c2f989d684a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 40V, Negative-QTOF | splash10-0a4i-4002900000-be583da8afa84a50313c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 10V, Positive-QTOF | splash10-01vk-9208600000-29cfb652771c6b4a11a6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 20V, Positive-QTOF | splash10-0005-9005200000-7c844a0245f8ae2fa2d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 40V, Positive-QTOF | splash10-05mo-9213000000-68c9e013c9870b09e8c3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 10V, Negative-QTOF | splash10-016r-0000900000-a01d51e0633a69dfc0ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 20V, Negative-QTOF | splash10-056s-0003900000-2ac968dbe5e06e27f77a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ganodermic acid Jb 40V, Negative-QTOF | splash10-0a4l-8009800000-2dadf97c416985bfec13 | 2021-09-22 | Wishart Lab | View Spectrum |
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