Record Information |
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Version | 2.0 |
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Created at | 2021-01-05 22:41:42 UTC |
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Updated at | 2021-07-15 17:14:03 UTC |
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NP-MRD ID | NP0013281 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Aspergilline D |
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Provided By | NPAtlas |
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Description | Aspergilline D is found in Aspergillus. It was first documented in 2014 (PMID: 25226561). Based on a literature review very few articles have been published on (1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]Nonadeca-11(18),12,14-triene-6,17-dione. |
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Structure | [H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C(=O)N2[C@]3(O[H])[C@]4([H])[C@@]([H])(C([H])([H])C5=C([H])C([H])=C([H])C6=C5[C@@]4(O[C@]13O[H])C(=O)N6C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H] InChI=1S/C21H24N2O7/c1-9(24)19(27)16(26)23-17(2,3)11-8-10-6-5-7-12-13(10)18(15(25)22(12)4)14(11)20(23,28)21(19,29)30-18/h5-7,9,11,14,24,27-29H,8H2,1-4H3/t9-,11+,14+,18-,19+,20-,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H24N2O7 |
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Average Mass | 416.4300 Da |
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Monoisotopic Mass | 416.15835 Da |
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IUPAC Name | (1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-11,13,15(18)-triene-6,17-dione |
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Traditional Name | (1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-11,13,15(18)-triene-6,17-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)[C@@]1(O)C(=O)N2C(C)(C)[C@@H]3CC4=C5C(=CC=C4)N(C)C(=O)[C@]54O[C@@]1(O)[C@@]2(O)[C@H]34 |
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InChI Identifier | InChI=1S/C21H24N2O7/c1-9(24)19(27)16(26)23-17(2,3)11-8-10-6-5-7-12-13(10)18(15(25)22(12)4)14(11)20(23,28)21(19,29)30-18/h5-7,9,11,14,24,27-29H,8H2,1-4H3/t9-,11+,14+,18-,19+,20-,21+/m0/s1 |
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InChI Key | PQCKBAMPLOMUBD-WIOCFUBSSA-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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