| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:43:49 UTC |
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| Updated at | 2021-07-15 17:17:45 UTC |
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| NP-MRD ID | NP0014611 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Pestaloporonin B |
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| Provided By | NPAtlas |
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| Description | Pestaloporonin B is found in Pestalotiopsis sp. Based on a literature review very few articles have been published on 8-(hydroxymethyl)-5-methoxy-2,2,8-trimethyl-11-oxatricyclo[5.3.1.0¹,⁴]Undec-5-en-10-ol. |
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| Structure | [H]OC([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]23O[C@]1([H])C([H])=C(OC([H])([H])[H])[C@@]2([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H] InChI=1S/C15H24O4/c1-13(2)6-9-10(18-4)5-12-14(3,8-16)7-11(17)15(9,13)19-12/h5,9,11-12,16-17H,6-8H2,1-4H3/t9-,11-,12-,14-,15-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H24O4 |
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| Average Mass | 268.3530 Da |
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| Monoisotopic Mass | 268.16746 Da |
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| IUPAC Name | (1S,4R,7R,8R,10R)-8-(hydroxymethyl)-5-methoxy-2,2,8-trimethyl-11-oxatricyclo[5.3.1.0^{1,4}]undec-5-en-10-ol |
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| Traditional Name | (1S,4R,7R,8R,10R)-8-(hydroxymethyl)-5-methoxy-2,2,8-trimethyl-11-oxatricyclo[5.3.1.0^{1,4}]undec-5-en-10-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC2OC3(C1CC3(C)C)C(O)CC2(C)CO |
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| InChI Identifier | InChI=1S/C15H24O4/c1-13(2)6-9-10(18-4)5-12-14(3,8-16)7-11(17)15(9,13)19-12/h5,9,11-12,16-17H,6-8H2,1-4H3 |
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| InChI Key | AFAMKGXQFRCKLP-UHFFFAOYSA-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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