Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 08:22:29 UTC |
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Updated at | 2022-09-02 08:22:29 UTC |
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NP-MRD ID | NP0151976 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s,4r,5r,6s)-2-{[(1s,4s,6r,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (2S,3S,4R,5R,6S)-2-{[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4r,5r,6s)-2-{[(1s,4s,6r,9s,10r,13r,14r)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Mikania laevigata. Based on a literature review very few articles have been published on (2S,3S,4R,5R,6S)-2-{[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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Structure | CC1(C)[C@@H](CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)CC[C@H]12)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C26H44O8/c1-23(2)16-6-9-25-10-14(26(32,12-25)13-28)4-5-17(25)24(16,3)8-7-18(23)34-22-21(31)20(30)19(29)15(11-27)33-22/h14-22,27-32H,4-13H2,1-3H3/t14-,15+,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H44O8 |
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Average Mass | 484.6300 Da |
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Monoisotopic Mass | 484.30362 Da |
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IUPAC Name | (2S,3S,4R,5R,6S)-2-{[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2S,3S,4R,5R,6S)-2-{[(1S,4S,6R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)[C@@H](CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@]4(O)CO)CC[C@H]12)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C26H44O8/c1-23(2)16-6-9-25-10-14(26(32,12-25)13-28)4-5-17(25)24(16,3)8-7-18(23)34-22-21(31)20(30)19(29)15(11-27)33-22/h14-22,27-32H,4-13H2,1-3H3/t14-,15+,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1 |
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InChI Key | TZSJZZXUCLOPQF-FKAMMTSGSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpenoid
- Kaurane diterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- 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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