Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 02:08:45 UTC |
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Updated at | 2021-07-15 17:25:27 UTC |
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NP-MRD ID | NP0017425 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Donacinoic acid A |
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Provided By | NPAtlas |
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Description | Donacinoic acid A is also known as donacinoate a. Donacinoic acid A is found in Montagnula donacina. It was first documented in 2018 (PMID: 29287257). Based on a literature review very few articles have been published on Donacinoic acid A. |
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Structure | [H]OC(=O)C(=C(/[H])[C@@]1([H])O[C@@]2([H])O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[C@]3([H])[C@@]24C1([H])[H])\C([H])([H])[H] InChI=1S/C15H20O4/c1-8(12(16)17)5-10-7-15-9-3-4-14(2,11(15)6-9)19-13(15)18-10/h5,9-11,13H,3-4,6-7H2,1-2H3,(H,16,17)/b8-5+/t9-,10+,11-,13-,14+,15-/m0/s1 |
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Synonyms | Value | Source |
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Donacinoate a | Generator | (2E)-2-Methyl-3-[(1R,2S,4S,6S,8R,11S)-8-methyl-5,7-dioxatetracyclo[6.4.0.0,.0,]dodecan-4-yl]prop-2-enoate | Generator |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (2E)-2-methyl-3-[(1R,2S,4S,6S,8R,11S)-8-methyl-5,7-dioxatetracyclo[6.4.0.0^{2,6}.0^{2,11}]dodecan-4-yl]prop-2-enoic acid |
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Traditional Name | (2E)-2-methyl-3-[(1R,2S,4S,6S,8R,11S)-8-methyl-5,7-dioxatetracyclo[6.4.0.0^{2,6}.0^{2,11}]dodecan-4-yl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C(=C/[C@@H]1C[C@]23[C@@H]4C[C@H]2[C@@](C)(CC4)O[C@@H]3O1)C(O)=O |
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InChI Identifier | InChI=1S/C15H20O4/c1-8(12(16)17)5-10-7-15-9-3-4-14(2,11(15)6-9)19-13(15)18-10/h5,9-11,13H,3-4,6-7H2,1-2H3,(H,16,17)/b8-5+/t9-,10+,11-,13-,14+,15-/m0/s1 |
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InChI Key | SIDAVWFGTAYCMJ-CTTKWSSYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Classification | Not classified |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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