Record Information |
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Version | 2.0 |
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Created at | 2022-11-28 18:06:54 UTC |
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Updated at | 2024-09-03 04:21:24 UTC |
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NP-MRD ID | NP0331195 |
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Natural Product DOI | https://doi.org/10.57994/2473 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Daturglycoside H |
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Description | (2R,3R,4S,5S,6R)-2-[(2-hydroxy-5-methylhexan-3-yl)oxy]-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-[(2-hydroxy-5-methylhexan-3-yl)oxy]-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol. |
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Structure | CC(C)CC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)O InChI=1S/C18H34O11/c1-7(2)4-10(8(3)19)28-18-16(25)14(23)13(22)11(29-18)6-27-17-15(24)12(21)9(20)5-26-17/h7-25H,4-6H2,1-3H3/t8?,9-,10?,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H34O11 |
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Average Mass | 426.4590 Da |
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Monoisotopic Mass | 426.21011 Da |
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IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2-hydroxy-5-methylhexan-3-yl)oxy]-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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Traditional Name | (2R,3R,4S,5S,6R)-2-[(2-hydroxy-5-methylhexan-3-yl)oxy]-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)O |
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InChI Identifier | InChI=1S/C18H34O11/c1-7(2)4-10(8(3)19)28-18-16(25)14(23)13(22)11(29-18)6-27-17-15(24)12(21)9(20)5-26-17/h7-25H,4-6H2,1-3H3/t8?,9-,10?,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1 |
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InChI Key | JVFKIYJUTRNXCE-JOGVMTADSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental) | hxkuang@hljucm.net | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, simulated) | Not Available | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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metel | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Oxane
- Monosaccharide
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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