Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 12:07:04 UTC |
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Updated at | 2022-09-08 12:07:05 UTC |
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NP-MRD ID | NP0267356 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid |
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Description | {14-[7-({3-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl}oxidanesulfonic acid belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. {1-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid is found in Aster tataricus. Based on a literature review very few articles have been published on {14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl}oxidanesulfonic acid. |
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Structure | COC1C(O)C(O)COC1OC1C(O)C(O)COC1OCC(C)C(C)C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(46)25(43)16-53-35)55-36-32(51-6)30(45)24(42)17-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(44)28(38)26(14-39(27,34)47)56-57(48,49)50/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50) |
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Synonyms | Value | Source |
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{14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl}oxidanesulfonate | Generator | {14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl}oxidanesulphonate | Generator | {14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl}oxidanesulphonic acid | Generator |
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Chemical Formula | C39H66O17S |
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Average Mass | 839.0000 Da |
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Monoisotopic Mass | 838.40207 Da |
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IUPAC Name | {14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl}oxidanesulfonic acid |
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Traditional Name | {14-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5,6-dimethylhept-3-en-2-yl]-5,6,10,12-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1C(O)C(O)COC1OC1C(O)C(O)COC1OCC(C)C(C)C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(CC21O)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(46)25(43)16-53-35)55-36-32(51-6)30(45)24(42)17-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(44)28(38)26(14-39(27,34)47)56-57(48,49)50/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50) |
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InChI Key | SOSYNEHUFVEREI-UHFFFAOYSA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane 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 | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Steroidal glycoside
- Sulfated steroid skeleton
- 3-hydroxysteroid
- 4-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Sulfuric acid ester
- Alkyl sulfate
- Oxane
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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