| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:42:52 UTC |
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| Updated at | 2021-07-15 17:17:41 UTC |
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| NP-MRD ID | NP0014586 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Phomolide H |
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| Provided By | NPAtlas |
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| Description | Phomolide H is found in Phomopsis sp. A123. |
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| Structure | [H]O[C@@]1([H])\C([H])=C([H])/[C@@]([H])(OC([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])O[H] InChI=1S/C13H22O5/c1-3-4-10-7-12(15)11(14)6-5-9(17-2)8-13(16)18-10/h5-6,9-12,14-15H,3-4,7-8H2,1-2H3/b6-5-/t9-,10-,11+,12+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H22O5 |
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| Average Mass | 258.3140 Da |
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| Monoisotopic Mass | 258.14672 Da |
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| IUPAC Name | (4S,8S,10R)-7,8-dihydroxy-4-methoxy-10-propyl-3,4,7,8,9,10-hexahydro-2H-oxecin-2-one |
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| Traditional Name | (4S,8S,10R)-7,8-dihydroxy-4-methoxy-10-propyl-3,4,7,8,9,10-hexahydrooxecin-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CCC[C@@H]1C[C@H](O)[C@@H](O)\C=C/[C@H](CC(=O)O1)OC |
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| InChI Identifier | InChI=1S/C13H22O5/c1-3-4-10-7-12(15)11(14)6-5-9(17-2)8-13(16)18-10/h5-6,9-12,14-15H,3-4,7-8H2,1-2H3/b6-5-/t9-,10-,11+,12+/m1/s1 |
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| InChI Key | TZYNNKFLVAMHEW-GNNAAJTDSA-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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