Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:34:37 UTC |
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Updated at | 2022-09-12 15:34:38 UTC |
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NP-MRD ID | NP0330334 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s,4s,5s,6s)-2-{[(1r,2s,4ar,5r,8ar)-5-hydroxy-2-isopropyl-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1h-naphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (2R,3S,4S,5S,6S)-2-{[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (2r,3s,4s,5s,6s)-2-{[(1r,2s,4ar,5r,8ar)-5-hydroxy-2-isopropyl-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1h-naphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Liriope muscari. Based on a literature review very few articles have been published on (2R,3S,4S,5S,6S)-2-{[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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Structure | CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(C)[C@H]2[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H36O7 |
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Average Mass | 400.5120 Da |
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Monoisotopic Mass | 400.24610 Da |
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IUPAC Name | (2R,3S,4S,5S,6S)-2-{[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2R,3S,4S,5S,6S)-2-{[(1R,2S,4aR,5R,8aR)-5-hydroxy-2-isopropyl-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(C)[C@H]2[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-,21-/m0/s1 |
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InChI Key | XVRMQCBYHLAHLK-IHZSXGPKSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Sesquiterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Secondary alcohol
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen 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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