Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 06:03:43 UTC |
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Updated at | 2022-09-10 06:03:43 UTC |
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NP-MRD ID | NP0296468 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2z)-5-[(1s,4as,8ar)-5,5,8a-trimethyl-2,6-dioxo-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
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Description | Methyl (2Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2,6-dioxo-decahydronaphthalen-1-yl]-3-methylpent-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. methyl (2z)-5-[(1s,4as,8ar)-5,5,8a-trimethyl-2,6-dioxo-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is found in Ayapana amygdalina. Based on a literature review very few articles have been published on methyl (2Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2,6-dioxo-decahydronaphthalen-1-yl]-3-methylpent-2-enoate. |
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Structure | COC(=O)\C=C(\C)CC[C@@H]1C(=O)CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C InChI=1S/C20H30O4/c1-13(12-18(23)24-5)6-7-14-15(21)8-9-16-19(2,3)17(22)10-11-20(14,16)4/h12,14,16H,6-11H2,1-5H3/b13-12-/t14-,16-,20+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (2Z)-5-[(1S,4as,8ar)-5,5,8a-trimethyl-2,6-dioxo-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid | Generator |
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Chemical Formula | C20H30O4 |
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Average Mass | 334.4560 Da |
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Monoisotopic Mass | 334.21441 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)\C=C(\C)CC[C@@H]1C(=O)CC[C@@H]2C(C)(C)C(=O)CC[C@@]12C |
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InChI Identifier | InChI=1S/C20H30O4/c1-13(12-18(23)24-5)6-7-14-15(21)8-9-16-19(2,3)17(22)10-11-20(14,16)4/h12,14,16H,6-11H2,1-5H3/b13-12-/t14-,16-,20+/m1/s1 |
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InChI Key | RLSAQUYQTNBTEO-XKKOJLMKSA-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
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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