Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 23:53:39 UTC |
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Updated at | 2022-09-09 23:53:39 UTC |
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NP-MRD ID | NP0292385 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,8r,9r,10r,13r)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one |
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Description | (1R,4R,8R,9R,10R,13R)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadec-14-en-7-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,4r,8r,9r,10r,13r)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-en-7-one is found in Erythroxylum rotundifolium. Based on a literature review very few articles have been published on (1R,4R,8R,9R,10R,13R)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadec-14-en-7-one. |
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Structure | CC1(C)CC(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@]4(CO)C[C@]3(CC[C@H]12)C=C4 InChI=1S/C20H30O3/c1-17(2)10-13(22)16(23)18(3)14(17)5-7-20-9-8-19(11-20,12-21)6-4-15(18)20/h8-9,14-16,21,23H,4-7,10-12H2,1-3H3/t14-,15+,16+,18-,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O3 |
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Average Mass | 318.4570 Da |
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Monoisotopic Mass | 318.21949 Da |
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IUPAC Name | (1R,4R,8R,9R,10R,13R)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-7-one |
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Traditional Name | (1R,4R,8R,9R,10R,13R)-8-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-7-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@]4(CO)C[C@]3(CC[C@H]12)C=C4 |
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InChI Identifier | InChI=1S/C20H30O3/c1-17(2)10-13(22)16(23)18(3)14(17)5-7-20-9-8-19(11-20,12-21)6-4-15(18)20/h8-9,14-16,21,23H,4-7,10-12H2,1-3H3/t14-,15+,16+,18-,19+,20+/m1/s1 |
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InChI Key | SXHOTFIVVHDPBI-MXFTUIMMSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Beyerane diterpenoid
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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