Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:35:09 UTC |
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Updated at | 2022-09-09 22:35:09 UTC |
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NP-MRD ID | NP0291475 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (1s)-7,11-dihydroxy-14-methyl-9,15-dioxo-2,12-dioxatricyclo[8.5.0.0³,⁸]pentadeca-3,5,7,10,13-pentaene-1-carboxylate |
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Description | methyl (1s)-7,11-dihydroxy-14-methyl-9,15-dioxo-2,12-dioxatricyclo[8.5.0.0³,⁸]pentadeca-3,5,7,10,13-pentaene-1-carboxylate is found in Penicillium brocae. |
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Structure | COC(=O)[C@]12OC3=CC=CC(O)=C3C(=O)C1=C(O)OC=C(C)C2=O InChI=1S/C16H12O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,17,20H,1-2H3/t16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H12O8 |
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Average Mass | 332.2640 Da |
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Monoisotopic Mass | 332.05322 Da |
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IUPAC Name | methyl (1S)-7,11-dihydroxy-14-methyl-9,15-dioxo-2,12-dioxatricyclo[8.5.0.0^{3,8}]pentadeca-3,5,7,10,13-pentaene-1-carboxylate |
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Traditional Name | methyl (1S)-7,11-dihydroxy-14-methyl-9,15-dioxo-2,12-dioxatricyclo[8.5.0.0^{3,8}]pentadeca-3,5,7,10,13-pentaene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@]12OC3=CC=CC(O)=C3C(=O)C1=C(O)OC=C(C)C2=O |
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InChI Identifier | InChI=1S/C16H12O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,17,20H,1-2H3/t16-/m0/s1 |
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InChI Key | IZQHCNBBAMXYTQ-INIZCTEOSA-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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