Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:03:55 UTC |
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Updated at | 2022-09-09 22:03:56 UTC |
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NP-MRD ID | NP0291099 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r,5r,6r,8r)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2s)-2-methyl-3-oxopentanoate |
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Description | (4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2S)-2-methyl-3-oxopentanoate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. (4r,5r,6r,8r)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2s)-2-methyl-3-oxopentanoate is found in Micromelo undatus. Based on a literature review very few articles have been published on (4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2S)-2-methyl-3-oxopentanoate. |
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Structure | CC[C@@H](C)C(=O)[C@H](C)[C@H](OC(=O)[C@@H](C)C(=O)CC)[C@@H](C)C(=O)CC InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12+,13+,14+,18-/m1/s1 |
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Synonyms | Value | Source |
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(4R,5R,6R,8R)-4,6,8-Trimethyl-3,7-dioxodecan-5-yl (2S)-2-methyl-3-oxopentanoic acid | Generator |
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Chemical Formula | C19H32O5 |
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Average Mass | 340.4600 Da |
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Monoisotopic Mass | 340.22497 Da |
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IUPAC Name | (4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2S)-2-methyl-3-oxopentanoate |
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Traditional Name | (4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl (2S)-2-methyl-3-oxopentanoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)[C@H](C)[C@H](OC(=O)[C@@H](C)C(=O)CC)[C@@H](C)C(=O)CC |
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InChI Identifier | InChI=1S/C19H32O5/c1-8-11(4)17(22)14(7)18(12(5)15(20)9-2)24-19(23)13(6)16(21)10-3/h11-14,18H,8-10H2,1-7H3/t11-,12+,13+,14+,18-/m1/s1 |
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InChI Key | YVNLIKGLYXFWBE-REZKGXPESA-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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Beta-keto acids and derivatives |
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Direct Parent | Beta-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Beta-keto acid
- Fatty acyl
- 1,3-dicarbonyl compound
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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