Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 09:44:16 UTC |
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Updated at | 2022-09-03 09:44:17 UTC |
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NP-MRD ID | NP0172742 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate |
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Description | {1A,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate is found in Lactarius uvidus. Based on a literature review very few articles have been published on {1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate. |
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Structure | CCCCCCCCCCCCCCCCCC(=O)OCC1C2(C)OC2C(=O)C2C(C)(C)CCCC12C InChI=1S/C33H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h26,29-30H,6-25H2,1-5H3 |
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Synonyms | Value | Source |
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{1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoic acid | Generator |
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Chemical Formula | C33H58O4 |
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Average Mass | 518.8230 Da |
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Monoisotopic Mass | 518.43351 Da |
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IUPAC Name | {1a,2a,6,6-tetramethyl-7-oxo-decahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate |
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Traditional Name | {1a,2a,6,6-tetramethyl-7-oxo-hexahydronaphtho[2,3-b]oxiren-2-yl}methyl octadecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC1C2(C)OC2C(=O)C2C(C)(C)CCCC12C |
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InChI Identifier | InChI=1S/C33H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(34)36-25-26-32(4)24-21-23-31(2,3)29(32)28(35)30-33(26,5)37-30/h26,29-30H,6-25H2,1-5H3 |
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InChI Key | MGTBMHYVDCTXJO-UHFFFAOYSA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxepanes |
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Sub Class | Not Available |
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Direct Parent | Oxepanes |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Oxepane
- Fatty acyl
- Carboxylic acid ester
- Ketone
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- 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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