| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:10:29 UTC |
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| Updated at | 2021-07-15 17:15:43 UTC |
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| NP-MRD ID | NP0013883 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Brasilamide I |
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| Provided By | NPAtlas |
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| Description | Brasilamide I is found in Paraconiothyrium brasiliense. Based on a literature review very few articles have been published on 3-[(2Z)-4-[4-hydroxy-4-(hydroxymethyl)cyclohexyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-2-methylpropanimidic acid. |
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| Structure | [H]OC([H])([H])[C@]1(O[H])C([H])([H])C([H])([H])[C@]([H])(C2=C([H])\C(OC2=O)=C(/[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H] InChI=1S/C15H21NO5/c1-9(13(16)18)6-11-7-12(14(19)21-11)10-2-4-15(20,8-17)5-3-10/h6-7,9-10,17,20H,2-5,8H2,1H3,(H2,16,18)/b11-6-/t9-,10-,15-/m1/s1 |
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| Synonyms | | Value | Source |
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| 3-[(2Z)-4-[4-Hydroxy-4-(hydroxymethyl)cyclohexyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-2-methylpropanimidate | Generator |
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| Chemical Formula | C15H21NO5 |
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| Average Mass | 295.3350 Da |
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| Monoisotopic Mass | 295.14197 Da |
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| IUPAC Name | (2R)-2-methyl-3-[(2Z)-5-oxo-4-[(1r,4r)-4-hydroxy-4-(hydroxymethyl)cyclohexyl]-2,5-dihydrofuran-2-ylidene]propanamide |
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| Traditional Name | (2R)-2-methyl-3-[(2Z)-5-oxo-4-[(1r,4r)-4-hydroxy-4-(hydroxymethyl)cyclohexyl]furan-2-ylidene]propanamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(\C=C1/OC(=O)C(=C1)C1CCC(O)(CO)CC1)C(N)=O |
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| InChI Identifier | InChI=1S/C15H21NO5/c1-9(13(16)18)6-11-7-12(14(19)21-11)10-2-4-15(20,8-17)5-3-10/h6-7,9-10,17,20H,2-5,8H2,1H3,(H2,16,18)/b11-6- |
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| InChI Key | IPIMCZYGNRWKDI-WDZFZDKYSA-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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