Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:18:00 UTC |
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Updated at | 2022-09-09 22:18:00 UTC |
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NP-MRD ID | NP0291273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1as,1bs,3r,4r,5as,6as)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-octahydrocyclopropa[a]inden-4-ol |
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Description | CHEMBL1956942 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1as,1bs,3r,4r,5as,6as)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-octahydrocyclopropa[a]inden-4-ol is found in Juglans regia. Based on a literature review very few articles have been published on CHEMBL1956942. |
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Structure | CC(C)(O)[C@@H]1C[C@@H]2[C@@]3(C)C[C@H]3C[C@@]2(C)C[C@H]1O InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12+,14+,15+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H26O2 |
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Average Mass | 238.3710 Da |
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Monoisotopic Mass | 238.19328 Da |
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IUPAC Name | (1aS,1bS,3R,4R,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-decahydrocyclopropa[a]inden-4-ol |
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Traditional Name | (1aS,1bS,3R,4R,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-octahydrocyclopropa[a]inden-4-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)[C@@H]1C[C@@H]2[C@@]3(C)C[C@H]3C[C@@]2(C)C[C@H]1O |
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InChI Identifier | InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12+,14+,15+/m1/s1 |
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InChI Key | QRDWGAFJTAQHKE-ACBLYQCWSA-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
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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