Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 10:42:42 UTC |
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Updated at | 2022-09-12 10:42:42 UTC |
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NP-MRD ID | NP0327802 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3z,6z,14r,16s,17r)-17-ethyl-13,18-dioxatricyclo[12.4.0.0²,¹⁶]octadeca-3,6-dien-12-one |
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Description | (1S,2S,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.0²,¹⁶]Octadeca-3,6-dien-12-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (1s,2s,3z,6z,14r,16s,17r)-17-ethyl-13,18-dioxatricyclo[12.4.0.0²,¹⁶]octadeca-3,6-dien-12-one is found in Eisenia bicyclis. Based on a literature review very few articles have been published on (1S,2S,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.0²,¹⁶]Octadeca-3,6-dien-12-one. |
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Structure | CC[C@H]1O[C@@H]2[C@H]3C[C@H]1[C@@H]2\C=C/C\C=C/CCCCC(=O)O3 InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14-,15+,16+,18-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H26O3 |
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Average Mass | 290.4030 Da |
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Monoisotopic Mass | 290.18819 Da |
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IUPAC Name | (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.0^{2,16}]octadeca-3,6-dien-12-one |
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Traditional Name | (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.0^{2,16}]octadeca-3,6-dien-12-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]1O[C@@H]2[C@H]3C[C@H]1[C@@H]2\C=C/C\C=C/CCCCC(=O)O3 |
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InChI Identifier | InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14-,15+,16+,18-/m0/s1 |
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InChI Key | QSWIYENAXAFSAX-JFGONRLSSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Oxane
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- 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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