Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 05:39:04 UTC |
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Updated at | 2021-07-15 17:32:58 UTC |
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NP-MRD ID | NP0020178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Palmarumycin CE4 |
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Provided By | NPAtlas |
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Description | Palmarumycin CE4 is found in Anteaglonium. It was first documented in 2018 (PMID: 31354886). Based on a literature review very few articles have been published on (1S,4R,5S,8R,9S)-5-hydroxy-2',4',11-trioxaspiro[tricyclo[6.2.1.0⁴,⁹]Undecane-10,3'-tricyclo[7.3.1.0⁵,¹³]Tridecane]-1'(12'),5',6,7',9'(13'),10'-hexaen-3-one. |
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Structure | [H]O[C@@]1([H])C([H])=C([H])[C@@]2([H])O[C@@]3([H])C([H])([H])C(=O)[C@]1([H])[C@]2([H])C31OC2=C([H])C([H])=C([H])C3=C([H])C([H])=C([H])C(O1)=C23 InChI=1S/C20H16O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-8,11,15-16,18-19,21H,9H2/t11-,15+,16-,18+,19+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H16O5 |
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Average Mass | 336.3430 Da |
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Monoisotopic Mass | 336.09977 Da |
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IUPAC Name | (1S,4R,5S,8R,9S)-5-hydroxy-2',4',11-trioxaspiro[tricyclo[6.2.1.0^{4,9}]undecane-10,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',6,7',9'(13'),10'-hexaen-3-one |
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Traditional Name | (1S,4R,5S,8R,9S)-5-hydroxy-2',4',11-trioxaspiro[tricyclo[6.2.1.0^{4,9}]undecane-10,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',6,7',9'(13'),10'-hexaen-3-one |
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CAS Registry Number | Not Available |
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SMILES | O[C@H]1C=C[C@H]2O[C@H]3CC(=O)[C@@H]1[C@@H]2C31OC2=CC=CC3=C2C(O1)=CC=C3 |
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InChI Identifier | InChI=1S/C20H16O5/c21-11-7-8-15-19-18(11)12(22)9-16(23-15)20(19)24-13-5-1-3-10-4-2-6-14(25-20)17(10)13/h1-8,11,15-16,18-19,21H,9H2/t11-,15+,16-,18+,19+/m0/s1 |
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InChI Key | ITJMKILNODXZIW-QHWNQHOJSA-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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