| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:44:07 UTC |
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| Updated at | 2021-07-15 17:17:46 UTC |
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| NP-MRD ID | NP0014618 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Citrifelin A |
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| Provided By | NPAtlas |
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| Description | Citrifelin A is found in Penicillium citrinum. Based on a literature review very few articles have been published on (3R,5R,7R,8S)-3-(4-hydroxyphenyl)-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(13),9,11-trien-11-ol. |
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| Structure | [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C(O[H])=C(C3=C2[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H] InChI=1S/C20H22O4/c1-10-12(3)23-18-9-16(13-4-6-14(21)7-5-13)24-17-8-15(22)11(2)19(10)20(17)18/h4-8,10,12,16,18,21-22H,9H2,1-3H3/t10-,12-,16-,18-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H22O4 |
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| Average Mass | 326.3920 Da |
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| Monoisotopic Mass | 326.15181 Da |
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| IUPAC Name | (3R,5R,7R,8S)-3-(4-hydroxyphenyl)-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),9(13),10-trien-11-ol |
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| Traditional Name | (3R,5R,7R,8S)-3-(4-hydroxyphenyl)-7,8,10-trimethyl-2,6-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),9(13),10-trien-11-ol |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1O[C@@H]2C[C@@H](OC3=C2C([C@@H]1C)=C(C)C(O)=C3)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C20H22O4/c1-10-12(3)23-18-9-16(13-4-6-14(21)7-5-13)24-17-8-15(22)11(2)19(10)20(17)18/h4-8,10,12,16,18,21-22H,9H2,1-3H3/t10-,12-,16-,18-/m1/s1 |
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| InChI Key | BXIIDDHHSRQLLO-PQNMDKLMSA-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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