Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 04:21:43 UTC |
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Updated at | 2022-09-10 04:21:43 UTC |
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NP-MRD ID | NP0295409 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4s,6r,9s,10s,13r,14r)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl (2z)-2-methylbut-2-enoate |
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Description | (1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. (1s,4s,6r,9s,10s,13r,14r)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl (2z)-2-methylbut-2-enoate is found in Robinsonia evenia. Based on a literature review very few articles have been published on (1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl (2Z)-2-methylbut-2-enoate. |
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Structure | CO[C@]1(CO)C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](OC(=O)C(\C)=C/C)C(C)(C)[C@H]1CC3 InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3/b17-7-/t18-,19-,20-,21-,24-,25+,26+/m1/s1 |
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Synonyms | Value | Source |
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(1S,4S,6R,9S,10S,13R,14R)-14-(Hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0,.0,]hexadecan-6-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C26H42O4 |
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Average Mass | 418.6180 Da |
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Monoisotopic Mass | 418.30831 Da |
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IUPAC Name | (1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-6-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1S,4S,6R,9S,10S,13R,14R)-14-(hydroxymethyl)-14-methoxy-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-6-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@]1(CO)C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H](OC(=O)C(\C)=C/C)C(C)(C)[C@H]1CC3 |
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InChI Identifier | InChI=1S/C26H42O4/c1-7-17(2)22(28)30-21-11-12-24(5)19(23(21,3)4)10-13-25-14-18(8-9-20(24)25)26(15-25,16-27)29-6/h7,18-21,27H,8-16H2,1-6H3/b17-7-/t18-,19-,20-,21-,24-,25+,26+/m1/s1 |
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InChI Key | URSQOXNVGMLBOM-IMPXQLLHSA-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 kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Kaurane diterpenoids |
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Alternative Parents | |
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Substituents | - Kaurane diterpenoid
- Fatty acid ester
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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