Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 04:34:28 UTC |
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Updated at | 2022-09-12 04:34:28 UTC |
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NP-MRD ID | NP0324473 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5-(acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate |
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Description | [5-(Acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate 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. [5-(acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate is found in Gaillardia aestivalis. [5-(Acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1OC(OC(C)(CCC=C(C)CCC=C(C)CO)C=C)C(OC(C)=O)C(O)C1O InChI=1S/C25H40O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,11-12,20-24,26,29-30H,1,8-10,13-15H2,2-6H3 |
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Synonyms | Value | Source |
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[5-(Acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C25H40O9 |
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Average Mass | 484.5860 Da |
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Monoisotopic Mass | 484.26723 Da |
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IUPAC Name | [5-(acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate |
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Traditional Name | [5-(acetyloxy)-3,4-dihydroxy-6-[(12-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxy]oxan-2-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1OC(OC(C)(CCC=C(C)CCC=C(C)CO)C=C)C(OC(C)=O)C(O)C1O |
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InChI Identifier | InChI=1S/C25H40O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,11-12,20-24,26,29-30H,1,8-10,13-15H2,2-6H3 |
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InChI Key | ZZRXUBHGMJNKEB-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 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
- Sesquiterpenoid
- Farsesane sesquiterpenoid
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Primary 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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