Record Information |
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Version | 2.0 |
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Created at | 2021-06-21 00:23:45 UTC |
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Updated at | 2021-06-30 00:18:09 UTC |
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NP-MRD ID | NP0042825 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | vibsatin A |
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Provided By | JEOL Database |
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Description | (E)-2-[(1S,2S,3S,5S,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]Nonan-2-yl]ethenyl 3-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. vibsatin A is found in Viburnum tinus cv. variegatus. vibsatin A was first documented in 2014 (Gao, X., et al.). Based on a literature review very few articles have been published on (E)-2-[(1S,2S,3S,5S,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]Nonan-2-yl]ethenyl 3-methylbut-2-enoate. |
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Structure | [H]OC([H])([H])[C@]1(O[H])C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] InChI=1S/C21H30O6/c1-13(2)9-18(24)27-8-6-17-16(10-14(3)23)19(25)21(26,12-22)15-5-7-20(17,4)11-15/h6,8-9,15-17,22,26H,5,7,10-12H2,1-4H3/b8-6+/t15-,16+,17+,20+,21-/m1/s1 |
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Synonyms | Value | Source |
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(e)-2-[(1S,2S,3S,5S,6R)-5-Hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoic acid | Generator |
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Chemical Formula | C21H30O6 |
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Average Mass | 378.4650 Da |
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Monoisotopic Mass | 378.20424 Da |
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IUPAC Name | (E)-2-[(1S,2S,3S,5S,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate |
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Traditional Name | (E)-2-[(1S,2S,3S,5S,6R)-5-hydroxy-5-(hydroxymethyl)-1-methyl-4-oxo-3-(2-oxopropyl)bicyclo[4.2.1]nonan-2-yl]ethenyl 3-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC([H])([H])[C@]1(O[H])C(=O)[C@@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C(\[H])=C(/[H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] |
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InChI Identifier | InChI=1S/C21H30O6/c1-13(2)9-18(24)27-8-6-17-16(10-14(3)23)19(25)21(26,12-22)15-5-7-20(17,4)11-15/h6,8-9,15-17,22,26H,5,7,10-12H2,1-4H3/b8-6+/t15-,16+,17+,20+,21-/m1/s1 |
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InChI Key | VSXXXICJCOSCLJ-YZHNTWCPSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Viburnum tinus cv. variegatus | JEOL database | - Gao, X., et al, Org. Lett. 16, 980 (2014)
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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
- Acyloin
- Cyclic alcohol
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- 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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