Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 16:49:50 UTC |
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Updated at | 2022-04-28 16:49:50 UTC |
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NP-MRD ID | NP0071450 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Lisianthioside |
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Description | (6R,7R,8S,16S,17R,18R)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]Icosa-1(20),10-diene-2,12-dione belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Lisianthioside is found in Dipsacus asper and Dipsacus inermis. Based on a literature review very few articles have been published on (6R,7R,8S,16S,17R,18R)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0⁶,¹¹]Icosa-1(20),10-diene-2,12-dione. |
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Structure | OC[C@H]1O[C@@H](O[C@H]2OC=C3[C@@H](CCOC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C=C)[C@H]4CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C32H44O18/c1-3-13-15-5-7-43-28(42)18-12-46-30(50-32-26(40)24(38)22(36)20(10-34)48-32)14(4-2)16(18)6-8-44-27(41)17(15)11-45-29(13)49-31-25(39)23(37)21(35)19(9-33)47-31/h3-4,11-16,19-26,29-40H,1-2,5-10H2/t13-,14-,15-,16+,19-,20-,21-,22-,23+,24+,25-,26-,29+,30-,31+,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H44O18 |
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Average Mass | 716.6860 Da |
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Monoisotopic Mass | 716.25276 Da |
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IUPAC Name | (6R,7R,8S,16S,17R,18R)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione |
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Traditional Name | (6R,7R,8S,16S,17R,18R)-7,17-diethenyl-8,18-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,9,13,19-tetraoxatricyclo[14.4.0.0^{6,11}]icosa-1(20),10-diene-2,12-dione |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](O[C@H]2OC=C3[C@@H](CCOC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C=C)[C@H]4CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C32H44O18/c1-3-13-15-5-7-43-28(42)18-12-46-30(50-32-26(40)24(38)22(36)20(10-34)48-32)14(4-2)16(18)6-8-44-27(41)17(15)11-45-29(13)49-31-25(39)23(37)21(35)19(9-33)47-31/h3-4,11-16,19-26,29-40H,1-2,5-10H2/t13-,14-,15-,16+,19-,20-,21-,22-,23+,24+,25-,26-,29+,30-,31+,32+/m1/s1 |
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InChI Key | RIPZUWHZZHFHAQ-RQWBSPIQSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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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 | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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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