Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:25:33 UTC |
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Update Date | 2022-03-07 02:56:23 UTC |
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HMDB ID | HMDB0039886 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 16-Methyl-epi-nigakihemiacetal B |
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Description | 16-Methyl-epi-nigakihemiacetal B belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. 16-Methyl-epi-nigakihemiacetal B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1CC2C(C)=C(OC)C(=O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1 InChI=1S/C23H32O6/c1-11-8-15(26-5)21(25)23(4)13(11)9-16-22(3)14(10-17(27-6)29-16)12(2)19(28-7)18(24)20(22)23/h8,11,13-14,16-17,20H,9-10H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H32O6 |
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Average Molecular Weight | 404.4966 |
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Monoisotopic Molecular Weight | 404.219888756 |
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IUPAC Name | 4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-diene-3,16-dione |
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Traditional Name | 4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-4,14-diene-3,16-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1CC2C(C)=C(OC)C(=O)C3C2(C)C(CC2C(C)C=C(OC)C(=O)C32C)O1 |
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InChI Identifier | InChI=1S/C23H32O6/c1-11-8-15(26-5)21(25)23(4)13(11)9-16-22(3)14(10-17(27-6)29-16)12(2)19(28-7)18(24)20(22)23/h8,11,13-14,16-17,20H,9-10H2,1-7H3 |
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InChI Key | MSXBIQMJEOYRDV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. |
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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 | Terpene lactones |
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Direct Parent | Quassinoids |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 173 - 176 °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 - 16-Methyl-epi-nigakihemiacetal B GC-MS (Non-derivatized) - 70eV, Positive | splash10-00g0-0219000000-c817d1306384f2551894 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 16-Methyl-epi-nigakihemiacetal 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 - 16-Methyl-epi-nigakihemiacetal B 10V, Positive-QTOF | splash10-0a4i-0009700000-8105d6f32f5c61212a65 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 20V, Positive-QTOF | splash10-056v-0019100000-96237818523f962e0850 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 40V, Positive-QTOF | splash10-0gb9-4195000000-75caeec13d68b51a91d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 10V, Negative-QTOF | splash10-0udi-0002900000-76f8e95edf2a60dab593 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 20V, Negative-QTOF | splash10-0uk9-0009400000-0db3f277ff508b0fadbd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 40V, Negative-QTOF | splash10-0a4i-9028000000-b1817348e9bbc5918f22 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 10V, Negative-QTOF | splash10-0udi-0000900000-421147e2847d7801cbe4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 20V, Negative-QTOF | splash10-0udi-0009700000-49d35d8243989678e189 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 40V, Negative-QTOF | splash10-0zfr-0009300000-5c50c986edf8165a6cf2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 10V, Positive-QTOF | splash10-0a4i-0001900000-b37c3423e0bf33919def | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 20V, Positive-QTOF | splash10-0a4i-0029400000-7ecd729cda97b871f561 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 16-Methyl-epi-nigakihemiacetal B 40V, Positive-QTOF | splash10-0uyi-4039000000-78a5b36c73e90f269411 | 2021-09-22 | Wishart Lab | View Spectrum |
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