Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:31:54 UTC |
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Updated at | 2021-07-15 16:47:59 UTC |
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NP-MRD ID | NP0004011 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-Hydroxysordaricin |
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Provided By | NPAtlas |
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Description | 7-Hydroxysordaricin is found in Streptomyces. It was first documented in 2001 (PMID: 11827037). Based on a literature review very few articles have been published on (4S,5S,8R)-9-formyl-5-hydroxy-2-(hydroxymethyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid. |
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Structure | [H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H28O5/c1-11(2)14-6-12-7-19(10-22)13-4-5-17(3,25)15(13)8-18(12,9-21)20(14,19)16(23)24/h6,10-13,15,21,25H,4-5,7-9H2,1-3H3,(H,23,24)/t12-,13+,15-,17-,18-,19-,20+/m0/s1 |
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Synonyms | Value | Source |
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(4S,5S,8R)-9-Formyl-5-hydroxy-2-(hydroxymethyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1-carboxylate | Generator |
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Chemical Formula | C20H28O5 |
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Average Mass | 348.4390 Da |
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Monoisotopic Mass | 348.19367 Da |
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IUPAC Name | (1R,2S,4S,5S,8R,9S,11R)-9-formyl-5-hydroxy-2-(hydroxymethyl)-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid |
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Traditional Name | (1R,2S,4S,5S,8R,9S,11R)-9-formyl-5-hydroxy-2-(hydroxymethyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@](C)(O)[C@H]4CC2(CO)C13C(O)=O |
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InChI Identifier | InChI=1S/C20H28O5/c1-11(2)14-6-12-7-19(10-22)13-4-5-17(3,25)15(13)8-18(12,9-21)20(14,19)16(23)24/h6,10-13,15,21,25H,4-5,7-9H2,1-3H3,(H,23,24)/t12?,13-,15+,17+,18?,19?,20?/m1/s1 |
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InChI Key | GEHSSDSUIBHHAH-PHYDIUBJSA-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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