| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-01 22:25:51 UTC |
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| Updated at | 2022-09-01 22:25:51 UTC |
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| NP-MRD ID | NP0143623 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1's,2r,2's,3's,7'r,8'r,11'r,12's)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0³,⁷.0⁸,¹²]tetradecan]-9'-en-2'-yl (2e)-2-methylbut-2-enoate |
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| Description | (1'S,2R,2'S,3'S,7'R,8'R,11'R,12'S)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0³,⁷.0⁸,¹²]Tetradecan]-9'-en-2'-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (1's,2r,2's,3's,7'r,8'r,11'r,12's)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0³,⁷.0⁸,¹²]tetradecan]-9'-en-2'-yl (2e)-2-methylbut-2-enoate is found in Bejaranoa balansae. Based on a literature review very few articles have been published on (1'S,2R,2'S,3'S,7'R,8'R,11'R,12'S)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0³,⁷.0⁸,¹²]Tetradecan]-9'-en-2'-yl (2E)-2-methylbut-2-enoate. |
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| Structure | C\C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@H]3C=C(C)[C@H]([C@H]4OC(=O)C(=C)[C@H]14)[C@@H]3[C@@]21CO1 InChI=1S/C20H22O6/c1-5-8(2)18(21)26-16-13-10(4)19(22)25-15(13)12-9(3)6-11-14(12)20(7-23-20)17(16)24-11/h5-6,11-17H,4,7H2,1-3H3/b8-5+/t11-,12+,13+,14-,15-,16+,17+,20+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1's,2R,2's,3's,7'r,8'r,11'r,12's)-9'-Methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0,.0,]tetradecan]-9'-en-2'-yl (2E)-2-methylbut-2-enoic acid | Generator |
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| Chemical Formula | C20H22O6 |
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| Average Mass | 358.3900 Da |
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| Monoisotopic Mass | 358.14164 Da |
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| IUPAC Name | (1'S,2R,2'S,3'S,7'R,8'R,11'R,12'S)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0^{3,7}.0^{8,12}]tetradecan]-9'-en-2'-yl (2E)-2-methylbut-2-enoate |
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| Traditional Name | (1'S,2R,2'S,3'S,7'R,8'R,11'R,12'S)-9'-methyl-4'-methylidene-5'-oxo-6',14'-dioxaspiro[oxirane-2,13'-tetracyclo[9.2.1.0^{3,7}.0^{8,12}]tetradecan]-9'-en-2'-yl (2E)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@H]3C=C(C)[C@H]([C@H]4OC(=O)C(=C)[C@H]14)[C@@H]3[C@@]21CO1 |
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| InChI Identifier | InChI=1S/C20H22O6/c1-5-8(2)18(21)26-16-13-10(4)19(22)25-15(13)12-9(3)6-11-14(12)20(7-23-20)17(16)24-11/h5-6,11-17H,4,7H2,1-3H3/b8-5+/t11-,12+,13+,14-,15-,16+,17+,20+/m1/s1 |
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| InChI Key | VACITEYYFZYHNT-HFQDAWPGSA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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