Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:56:04 UTC |
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Updated at | 2022-09-10 04:56:05 UTC |
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NP-MRD ID | NP0295759 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2h-furan-3-carboxylic acid |
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Description | (2R)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (2r)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2h-furan-3-carboxylic acid is found in Neuropogon trachycarpus. Based on a literature review very few articles have been published on (2R)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid. |
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Structure | CC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(O)=O InChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-[13-(Acetyloxy)tridecyl]-4-methyl-5-oxo-2,5-dihydrofuran-3-carboxylate | Generator |
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Chemical Formula | C21H34O6 |
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Average Mass | 382.4970 Da |
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Monoisotopic Mass | 382.23554 Da |
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IUPAC Name | (2R)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid |
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Traditional Name | (2R)-2-[13-(acetyloxy)tridecyl]-4-methyl-5-oxo-2H-furan-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(O)=O |
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InChI Identifier | InChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1 |
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InChI Key | LXEBVCBNQMHCSK-GOSISDBHSA-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 alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Tricarboxylic acid or derivatives
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen 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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