Record Information |
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Version | 2.0 |
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Created at | 2022-04-29 00:18:45 UTC |
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Updated at | 2022-04-29 00:18:45 UTC |
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NP-MRD ID | NP0079275 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (-)-Riisein A |
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Description | (2R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5-{[(2S,3S,4R,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methylheptyl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Riisein A is found in Carijoa riisei. Based on a literature review very few articles have been published on (2R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5-{[(2S,3S,4R,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methylheptyl acetate. |
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Structure | C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O)COC(C)=O InChI=1S/C36H60O10/c1-20(18-43-22(3)37)8-7-9-21(2)26-10-11-27-25-16-30(40)36(42)17-24(12-15-35(36,6)28(25)13-14-34(26,27)5)46-33-31(41)32(45-23(4)38)29(39)19-44-33/h20-21,24-33,39-42H,7-19H2,1-6H3/t20-,21-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+/m1/s1 |
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Synonyms | Value | Source |
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(2R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5-{[(2S,3S,4R,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methylheptyl acetic acid | Generator |
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Chemical Formula | C36H60O10 |
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Average Mass | 652.8660 Da |
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Monoisotopic Mass | 652.41865 Da |
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IUPAC Name | (2R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5-{[(2S,3S,4R,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptyl acetate |
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Traditional Name | (2R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-5-{[(2S,3S,4R,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O)COC(C)=O |
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InChI Identifier | InChI=1S/C36H60O10/c1-20(18-43-22(3)37)8-7-9-21(2)26-10-11-27-25-16-30(40)36(42)17-24(12-15-35(36,6)28(25)13-14-34(26,27)5)46-33-31(41)32(45-23(4)38)29(39)19-44-33/h20-21,24-33,39-42H,7-19H2,1-6H3/t20-,21-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+/m1/s1 |
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InChI Key | HBKVJDPAQCRVEB-QINDJAPGSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Steroidal glycoside
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid ester
- 6-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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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