Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:14:52 UTC |
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Updated at | 2022-09-07 06:14:52 UTC |
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NP-MRD ID | NP0245237 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4as,5r,7s,8as)-7-hydroxy-3-(hydroxymethyl)-5-isopropyl-8-methylidene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
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Description | 9-Hydroxyschizandronol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (4as,5r,7s,8as)-7-hydroxy-3-(hydroxymethyl)-5-isopropyl-8-methylidene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is found in Cyathus striatus. Based on a literature review very few articles have been published on 9-Hydroxyschizandronol. |
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Structure | CC(C)[C@H]1C[C@H](O)C(=C)[C@H]2CC(=O)C(CO)=C[C@H]12 InChI=1S/C15H22O3/c1-8(2)11-5-14(17)9(3)12-6-15(18)10(7-16)4-13(11)12/h4,8,11-14,16-17H,3,5-7H2,1-2H3/t11-,12-,13-,14+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H22O3 |
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Average Mass | 250.3380 Da |
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Monoisotopic Mass | 250.15689 Da |
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IUPAC Name | (4aS,5R,7S,8aS)-7-hydroxy-3-(hydroxymethyl)-8-methylidene-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one |
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Traditional Name | (4aS,5R,7S,8aS)-7-hydroxy-3-(hydroxymethyl)-5-isopropyl-8-methylidene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1C[C@H](O)C(=C)[C@H]2CC(=O)C(CO)=C[C@H]12 |
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InChI Identifier | InChI=1S/C15H22O3/c1-8(2)11-5-14(17)9(3)12-6-15(18)10(7-16)4-13(11)12/h4,8,11-14,16-17H,3,5-7H2,1-2H3/t11-,12-,13-,14+/m1/s1 |
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InChI Key | NCAPTGARIMGBLX-SYQHCUMBSA-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
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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