Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 20:29:18 UTC |
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Updated at | 2022-09-10 20:29:18 UTC |
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NP-MRD ID | NP0305008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,6,13-trihydroxy-2,6-dimethyltetracyclo[10.3.1.0¹,¹⁰.0²,⁷]hexadecan-13-yl}methyl acetate |
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Description | {5,6,13-Trihydroxy-2,6-dimethyltetracyclo[10.3.1.0¹,¹⁰.0²,⁷]Hexadecan-13-yl}methyl acetate belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton. Based on a literature review very few articles have been published on {5,6,13-trihydroxy-2,6-dimethyltetracyclo[10.3.1.0¹,¹⁰.0²,⁷]Hexadecan-13-yl}methyl acetate. |
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Structure | CC(=O)OCC1(O)CCC23CC1CC2CCC1C(C)(O)C(O)CCC31C InChI=1S/C21H34O5/c1-13(22)26-12-21(25)9-8-20-11-15(21)10-14(20)4-5-16-18(20,2)7-6-17(23)19(16,3)24/h14-17,23-25H,4-12H2,1-3H3 |
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Synonyms | Value | Source |
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{5,6,13-trihydroxy-2,6-dimethyltetracyclo[10.3.1.0,.0,]hexadecan-13-yl}methyl acetic acid | Generator |
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Chemical Formula | C21H34O5 |
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Average Mass | 366.4980 Da |
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Monoisotopic Mass | 366.24062 Da |
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IUPAC Name | {5,6,13-trihydroxy-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecan-13-yl}methyl acetate |
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Traditional Name | {5,6,13-trihydroxy-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecan-13-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1(O)CCC23CC1CC2CCC1C(C)(O)C(O)CCC31C |
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InChI Identifier | InChI=1S/C21H34O5/c1-13(22)26-12-21(25)9-8-20-11-15(21)10-14(20)4-5-16-18(20,2)7-6-17(23)19(16,3)24/h14-17,23-25H,4-12H2,1-3H3 |
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InChI Key | XEMFUWNKYXGJQS-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aphidicolane and stemodane diterpenoids. These are diterpenoids with a structure based on the aphidicolane or the stemodane skeleton. |
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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 | Aphidicolane and stemodane diterpenoids |
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Alternative Parents | |
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Substituents | - Aphidicolane or stemodane diterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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