Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:18:04 UTC |
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Updated at | 2022-09-10 03:18:04 UTC |
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NP-MRD ID | NP0294651 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4s,5r,6r,7s,10r,11s,12s)-1-({[(2r,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-7-(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]tetradecane-5,6,11,12-tetrol |
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Description | (1R,4S,5R,6R,7S,10R,11S,12S)-1-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-7-(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]Tetradecane-5,6,11,12-tetrol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on (1R,4S,5R,6R,7S,10R,11S,12S)-1-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-7-(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1⁴,⁷]Tetradecane-5,6,11,12-tetrol. |
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Structure | OC[C@H]1O[C@@](CO)(OC[C@]23O[C@H](CO[C@@]4(CO)O[C@@H](CO2)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O InChI=1S/C18H30O15/c19-1-7-10(22)13(25)17(5-21,31-7)30-6-18-15(27)12(24)9(33-18)2-28-16(4-20)14(26)11(23)8(32-16)3-29-18/h7-15,19-27H,1-6H2/t7-,8+,9-,10-,11+,12-,13+,14-,15+,16+,17-,18-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H30O15 |
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Average Mass | 486.4230 Da |
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Monoisotopic Mass | 486.15847 Da |
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IUPAC Name | (1R,4S,5R,6R,7S,10R,11S,12S)-1-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-7-(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1^{4,7}]tetradecane-5,6,11,12-tetrol |
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Traditional Name | (1R,4S,5R,6R,7S,10R,11S,12S)-1-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-7-(hydroxymethyl)-2,8,13,14-tetraoxatricyclo[8.2.1.1^{4,7}]tetradecane-5,6,11,12-tetrol |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@](CO)(OC[C@]23O[C@H](CO[C@@]4(CO)O[C@@H](CO2)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C18H30O15/c19-1-7-10(22)13(25)17(5-21,31-7)30-6-18-15(27)12(24)9(33-18)2-28-16(4-20)14(26)11(23)8(32-16)3-29-18/h7-15,19-27H,1-6H2/t7-,8+,9-,10-,11+,12-,13+,14-,15+,16+,17-,18-/m1/s1 |
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InChI Key | KEMIFWFLXUMLGT-RCNGRNGMSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Glycosyl compound
- C-glycosyl compound
- Ketal
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- 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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