Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:09:18 UTC |
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Updated at | 2022-09-12 16:09:19 UTC |
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NP-MRD ID | NP0330625 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4s)-7-hydroxy-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl (2e)-2-methylbut-2-enoate |
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Description | (1S,2R,4S)-7-hydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2r,4s)-7-hydroxy-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl (2e)-2-methylbut-2-enoate is found in Heterotheca subaxillaris. Based on a literature review very few articles have been published on (1S,2R,4S)-7-hydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate. |
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Structure | C\C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)C2=CC(C)=C(O)C=C2[C@@H]1C InChI=1S/C20H28O3/c1-7-12(4)20(22)23-19-10-15(11(2)3)17-8-13(5)18(21)9-16(17)14(19)6/h7-9,11,14-15,19,21H,10H2,1-6H3/b12-7+/t14-,15-,19+/m0/s1 |
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Synonyms | Value | Source |
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(1S,2R,4S)-7-Hydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H28O3 |
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Average Mass | 316.4410 Da |
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Monoisotopic Mass | 316.20384 Da |
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IUPAC Name | (1S,2R,4S)-7-hydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (1S,2R,4S)-7-hydroxy-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)O[C@@H]1C[C@@H](C(C)C)C2=CC(C)=C(O)C=C2[C@@H]1C |
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InChI Identifier | InChI=1S/C20H28O3/c1-7-12(4)20(22)23-19-10-15(11(2)3)17-8-13(5)18(21)9-16(17)14(19)6/h7-9,11,14-15,19,21H,10H2,1-6H3/b12-7+/t14-,15-,19+/m0/s1 |
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InChI Key | MLVXDCDXUKQJID-SUPZJIPSSA-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 | - Cadinane sesquiterpenoid
- Sesquiterpenoid
- Tetralin
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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