Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 20:33:52 UTC |
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Updated at | 2022-09-11 20:33:53 UTC |
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NP-MRD ID | NP0319505 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[(4s)-4-{[(2r,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one |
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Description | 4-[(4S)-4-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 4-[(4s)-4-{[(2r,3r,4s,5s,6r)-6-({[(2s,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one is found in Sargentodoxa cuneata. Based on a literature review very few articles have been published on 4-[(4S)-4-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one. |
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Structure | CC(=O)CCC1=C(C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16+,17+,18-,19+,20+,21+,22-,24-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H40O11 |
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Average Mass | 504.5730 Da |
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Monoisotopic Mass | 504.25706 Da |
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IUPAC Name | 4-[(4S)-4-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one |
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Traditional Name | 4-[(4S)-4-{[(2R,3R,4S,5S,6R)-6-({[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,6,6-trimethylcyclohex-1-en-1-yl]butan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)CCC1=C(C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16+,17+,18-,19+,20+,21+,22-,24-/m0/s1 |
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InChI Key | OVWDRYCZWVUZQT-OMAYRMBQSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Sesquiterpenoid
- Megastigmane sesquiterpenoid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Acetal
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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