Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:45:57 UTC |
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Updated at | 2022-09-06 22:45:57 UTC |
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NP-MRD ID | NP0239221 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate |
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Description | (3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate is found in Caulerpa prolifera. Based on a literature review very few articles have been published on (3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate. |
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Structure | CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC\C(=C\OC(C)=O)[C@H](C\C=C(/C)C#CC=C(C)C)OC(C)=O InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+,34-28+,37-32-/t38-/m0/s1 |
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Synonyms | Value | Source |
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(3Z,4S)-4-(Acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid | Generator |
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Chemical Formula | C39H54O6 |
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Average Mass | 618.8550 Da |
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Monoisotopic Mass | 618.39204 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 | CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC\C(=C\OC(C)=O)[C@H](C\C=C(/C)C#CC=C(C)C)OC(C)=O |
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InChI Identifier | InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+,34-28+,37-32-/t38-/m0/s1 |
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InChI Key | TWRGQYZSZNPUEM-XHMKMAIQSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 wax monoesters. These are waxes bearing an ester group at exactly one position. |
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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 | Wax monoesters |
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Alternative Parents | |
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Substituents | - Wax monoester skeleton
- Sesquiterpenoid
- Fatty alcohol ester
- Tricarboxylic acid or derivatives
- Enol ester
- Carboxylic acid ester
- 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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