Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 10:09:57 UTC |
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Updated at | 2022-09-06 10:09:57 UTC |
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NP-MRD ID | NP0229901 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-[2-(furan-3-yl)ethyl]-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl}methanol |
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Description | {1-[2-(Furan-3-yl)ethyl]-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methanol belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. {1-[2-(furan-3-yl)ethyl]-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl}methanol is found in Solidago gigantea. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on {1-[2-(furan-3-yl)ethyl]-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methanol (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119). |
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Structure | CC1CCC2(CO)C(CCC=C2C)C1(C)CCC1=COC=C1 InChI=1S/C20H30O2/c1-15-7-11-20(14-21)16(2)5-4-6-18(20)19(15,3)10-8-17-9-12-22-13-17/h5,9,12-13,15,18,21H,4,6-8,10-11,14H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H30O2 |
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Average Mass | 302.4580 Da |
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Monoisotopic Mass | 302.22458 Da |
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IUPAC Name | {1-[2-(furan-3-yl)ethyl]-1,2,5-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-yl}methanol |
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Traditional Name | {1-[2-(furan-3-yl)ethyl]-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-4a-yl}methanol |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(CO)C(CCC=C2C)C1(C)CCC1=COC=C1 |
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InChI Identifier | InChI=1S/C20H30O2/c1-15-7-11-20(14-21)16(2)5-4-6-18(20)19(15,3)10-8-17-9-12-22-13-17/h5,9,12-13,15,18,21H,4,6-8,10-11,14H2,1-3H3 |
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InChI Key | LHDOFIYEALRHPZ-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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