| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 01:26:34 UTC |
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| Updated at | 2021-07-15 16:47:39 UTC |
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| NP-MRD ID | NP0003891 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Furanodictine A |
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| Provided By | NPAtlas |
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| Description | N-[(3R,3aR,6R,6aS)-2-hydroxy-6-[(3-methylbutanoyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl]ethanimidic acid belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Furanodictine A is found in Dictyostelium discoideum. Furanodictine A was first documented in 2001 (PMID: 11597217). Based on a literature review very few articles have been published on N-[(3R,3aR,6R,6aS)-2-hydroxy-6-[(3-methylbutanoyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl]ethanimidic acid. |
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| Structure | [H]O[C@]1([H])O[C@]2([H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C@]2([H])[C@@]1([H])N([H])C(=O)C([H])([H])[H] InChI=1S/C13H21NO6/c1-6(2)4-9(16)19-8-5-18-12-10(14-7(3)15)13(17)20-11(8)12/h6,8,10-13,17H,4-5H2,1-3H3,(H,14,15)/t8-,10-,11-,12-,13-/m1/s1 |
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| Synonyms | | Value | Source |
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| N-[(3R,3AR,6R,6as)-2-hydroxy-6-[(3-methylbutanoyl)oxy]-hexahydrofuro[3,2-b]furan-3-yl]ethanimidate | Generator |
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| Chemical Formula | C13H21NO6 |
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| Average Mass | 287.3120 Da |
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| Monoisotopic Mass | 287.13689 Da |
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| IUPAC Name | (3R,3aS,6R,6aR)-6-acetamido-5-hydroxy-hexahydrofuro[3,2-b]furan-3-yl 3-methylbutanoate |
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| Traditional Name | (3R,3aS,6R,6aR)-6-acetamido-5-hydroxy-hexahydrofuro[3,2-b]furan-3-yl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H]12 |
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| InChI Identifier | InChI=1S/C13H21NO6/c1-6(2)4-9(16)19-8-5-18-12-10(14-7(3)15)13(17)20-11(8)12/h6,8,10-13,17H,4-5H2,1-3H3,(H,14,15)/t8-,10-,11-,12-,13?/m1/s1 |
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| InChI Key | XACKKSAZFKSCJT-FLBHPLMVSA-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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| Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Furofurans |
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| Sub Class | Not Available |
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| Direct Parent | Furofurans |
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| Alternative Parents | |
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| Substituents | - Furofuran
- Fatty acid ester
- Monosaccharide
- Fatty acyl
- Oxolane
- Acetamide
- Carboxamide group
- Carboxylic acid ester
- Hemiacetal
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Oxacycle
- Carboxylic acid derivative
- Organonitrogen compound
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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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