Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:41:36 UTC |
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Updated at | 2022-09-12 15:41:36 UTC |
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NP-MRD ID | NP0330388 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s)-1-[(2s,4ar,4bs,7s,8s,8as)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1h-phenanthren-2-yl]ethane-1,2-diol |
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Description | (1S)-1-[(2S,4aR,4bS,7S,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl]ethane-1,2-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s)-1-[(2s,4ar,4bs,7s,8s,8as)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1h-phenanthren-2-yl]ethane-1,2-diol is found in Palafoxia arida. Based on a literature review very few articles have been published on (1S)-1-[(2S,4aR,4bS,7S,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl]ethane-1,2-diol. |
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Structure | C[C@@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@@](C)(CO)[C@@H](O)CC[C@@]21C)[C@H](O)CO InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h4,14-17,21-24H,5-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H34O4 |
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Average Mass | 338.4880 Da |
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Monoisotopic Mass | 338.24571 Da |
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IUPAC Name | (1S)-1-[(2S,4aR,4bS,7S,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthren-2-yl]ethane-1,2-diol |
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Traditional Name | (1S)-1-[(2S,4aR,4bS,7S,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@@](C)(CO)[C@@H](O)CC[C@@]21C)[C@H](O)CO |
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InChI Identifier | InChI=1S/C20H34O4/c1-18(17(24)11-21)8-6-14-13(10-18)4-5-15-19(14,2)9-7-16(23)20(15,3)12-22/h4,14-17,21-24H,5-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1 |
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InChI Key | SMWFFXGYNIDWPX-KOGWCRERSA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Pimarane diterpenoid
- Diterpenoid
- Abietane diterpenoid
- Steroid
- Phenanthrene
- Hydrophenanthrene
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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