Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 07:31:08 UTC |
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Updated at | 2022-09-07 07:31:08 UTC |
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NP-MRD ID | NP0246159 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,4s,7s,8r,9s,12s,13r,16s,18s,19s)-16-hydroxy-19-{[(2r,4r,5r,6r)-5-hydroxy-6-methyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-one |
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Description | (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-{[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-6-one 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. (1r,2s,4s,7s,8r,9s,12s,13r,16s,18s,19s)-16-hydroxy-19-{[(2r,4r,5r,6r)-5-hydroxy-6-methyl-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-one is found in Solanum torvum. Based on a literature review very few articles have been published on (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-{[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-6-one. |
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Structure | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@H]5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](C)O5)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1=O InChI=1S/C33H52O11/c1-14-26-23(43-30(14)39)11-19-17-10-22(20-9-16(34)5-7-32(20,3)18(17)6-8-33(19,26)4)42-25-12-24(27(36)15(2)41-25)44-31-29(38)28(37)21(35)13-40-31/h14-29,31,34-38H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29+,31-,32+,33-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H52O11 |
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Average Mass | 624.7680 Da |
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Monoisotopic Mass | 624.35096 Da |
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IUPAC Name | (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-{[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-one |
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Traditional Name | (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-19-{[(2R,4R,5R,6R)-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O[C@H]5C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](C)O5)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC1=O |
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InChI Identifier | InChI=1S/C33H52O11/c1-14-26-23(43-30(14)39)11-19-17-10-22(20-9-16(34)5-7-32(20,3)18(17)6-8-33(19,26)4)42-25-12-24(27(36)15(2)41-25)44-31-29(38)28(37)21(35)13-40-31/h14-29,31,34-38H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29+,31-,32+,33-/m0/s1 |
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InChI Key | QHCVHSWPBQWBFO-BOJVUXKVSA-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 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
- Steroid lactone
- 3-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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