Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:49:44 UTC |
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Updated at | 2022-09-05 20:49:44 UTC |
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NP-MRD ID | NP0219731 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (12s)-6,15-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(16),5,7,9,14-pentaene-2,4-dione |
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Description | (12s)-6,15-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(16),5,7,9,14-pentaene-2,4-dione is found in Gremmeniella abietina and Neosetophoma cerealis. |
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Structure | C[C@@H]1OC2=C(C(O)=C3C(=O)OC(=O)C4=C3C2=C(C)C=C4O)C1(C)C InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H16O6 |
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Average Mass | 328.3200 Da |
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Monoisotopic Mass | 328.09469 Da |
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IUPAC Name | (12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),5(16),6,8,10(14)-pentaene-2,4-dione |
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Traditional Name | (12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),5(16),6,8,10(14)-pentaene-2,4-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1OC2=C(C(O)=C3C(=O)OC(=O)C4=C3C2=C(C)C=C4O)C1(C)C |
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InChI Identifier | InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1 |
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InChI Key | TWBCJAQLHHKHDU-ZETCQYMHSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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