Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:48:37 UTC |
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Updated at | 2022-09-10 01:48:38 UTC |
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NP-MRD ID | NP0293675 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1as,4s,4as,5s,8as)-1a-isopropyl-4,7-dimethyl-5-{[(3z)-3-methylpenta-1,3-dien-2-yl]oxy}-2h,3h,4h,4ah,5h,6h-naphtho[4,4a-b]oxirene |
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Description | (S,1bS,2S,5aS,5bS)-4-dimethyl-2-{[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy}-5b-(propan-2-yl)-H,H,H,1bH,2H,3H,5bH-naphtho[1,8a-b]oxirene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1as,4s,4as,5s,8as)-1a-isopropyl-4,7-dimethyl-5-{[(3z)-3-methylpenta-1,3-dien-2-yl]oxy}-2h,3h,4h,4ah,5h,6h-naphtho[4,4a-b]oxirene is found in Senecio microglossus. Based on a literature review very few articles have been published on (S,1bS,2S,5aS,5bS)-4-dimethyl-2-{[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy}-5b-(propan-2-yl)-H,H,H,1bH,2H,3H,5bH-naphtho[1,8a-b]oxirene. |
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Structure | C\C=C(\C)C(=C)O[C@H]1CC(C)=C[C@@]23O[C@@]2(CC[C@H](C)[C@@H]13)C(C)C InChI=1S/C21H32O2/c1-8-15(5)17(7)22-18-11-14(4)12-21-19(18)16(6)9-10-20(21,23-21)13(2)3/h8,12-13,16,18-19H,7,9-11H2,1-6H3/b15-8-/t16-,18-,19-,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O2 |
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Average Mass | 316.4850 Da |
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Monoisotopic Mass | 316.24023 Da |
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IUPAC Name | (4S,4aS,5S,8aS,8bS)-4,7-dimethyl-5-{[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy}-8b-(propan-2-yl)-2H,3H,4H,4aH,5H,6H,8bH-naphtho[4,4a-b]oxirene |
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Traditional Name | (4S,4aS,5S,8aS,8bS)-8b-isopropyl-4,7-dimethyl-5-{[(3Z)-3-methylpenta-1,3-dien-2-yl]oxy}-2H,3H,4H,4aH,5H,6H-naphtho[4,4a-b]oxirene |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=C)O[C@H]1CC(C)=C[C@@]23O[C@@]2(CC[C@H](C)[C@@H]13)C(C)C |
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InChI Identifier | InChI=1S/C21H32O2/c1-8-15(5)17(7)22-18-11-14(4)12-21-19(18)16(6)9-10-20(21,23-21)13(2)3/h8,12-13,16,18-19H,7,9-11H2,1-6H3/b15-8-/t16-,18-,19-,20-,21-/m0/s1 |
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InChI Key | RSEWWPVAFXAFFP-HYIIUDACSA-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 sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cadinane sesquiterpenoid
- Oxepane
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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