Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 05:37:24 UTC |
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Updated at | 2021-07-15 16:59:10 UTC |
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NP-MRD ID | NP0008010 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (Z)-nodulisporacid A |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 2-{4-[5-Methyl-5-(2-methylbutyl)-2,5-dihydrofuran-2-ylidene]-3,5-dioxooxolan-2-yl}acetic acid belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. (Z)-nodulisporacid A is found in bacterium. It was first documented in 2008 (PMID: 18804825). Based on a literature review very few articles have been published on 2-{4-[5-methyl-5-(2-methylbutyl)-2,5-dihydrofuran-2-ylidene]-3,5-dioxooxolan-2-yl}acetic acid. |
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Structure | [H]OC(=O)C([H])([H])[C@]1([H])OC(=O)\C(=C2/O[C@](C([H])=C2[H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C1=O InChI=1S/C16H20O6/c1-4-9(2)8-16(3)6-5-10(22-16)13-14(19)11(7-12(17)18)21-15(13)20/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18)/b13-10-/t9-,11+,16+/m1/s1 |
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Synonyms | Value | Source |
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2-{4-[5-methyl-5-(2-methylbutyl)-2,5-dihydrofuran-2-ylidene]-3,5-dioxooxolan-2-yl}acetate | Generator |
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Chemical Formula | C16H20O6 |
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Average Mass | 308.3300 Da |
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Monoisotopic Mass | 308.12599 Da |
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IUPAC Name | 2-[(2S)-4-[(2Z,5R)-5-methyl-5-[(2R)-2-methylbutyl]-2,5-dihydrofuran-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid |
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Traditional Name | [(2S)-4-[(2Z,5R)-5-methyl-5-[(2R)-2-methylbutyl]furan-2-ylidene]-3,5-dioxooxolan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)CC1(C)OC(C=C1)=C1C(=O)OC(CC(O)=O)C1=O |
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InChI Identifier | InChI=1S/C16H20O6/c1-4-9(2)8-16(3)6-5-10(22-16)13-14(19)11(7-12(17)18)21-15(13)20/h5-6,9,11H,4,7-8H2,1-3H3,(H,17,18) |
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InChI Key | PJLKMFDHUJBABS-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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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- 3-furanone
- Gamma butyrolactone
- Dihydrofuran
- Oxolane
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Ketone
- Cyclic ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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