Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 05:27:17 UTC |
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Updated at | 2022-09-06 05:27:17 UTC |
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NP-MRD ID | NP0226418 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetate |
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Description | {3,4,5-Trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetate 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. {3,4,5-trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetate is found in Gaillardia coahuilensis. {3,4,5-Trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-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(C)=CC(CC(C)=CCCC(C)(O)C=C)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C23H38O8/c1-7-23(6,28)10-8-9-15(4)12-17(11-14(2)3)30-22-21(27)20(26)19(25)18(31-22)13-29-16(5)24/h7,9,11,17-22,25-28H,1,8,10,12-13H2,2-6H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C23H38O8 |
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Average Mass | 442.5490 Da |
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Monoisotopic Mass | 442.25667 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetate |
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Traditional Name | {3,4,5-trihydroxy-6-[(10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl)oxy]oxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC(CC(C)=CCCC(C)(O)C=C)OC1OC(COC(C)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C23H38O8/c1-7-23(6,28)10-8-9-15(4)12-17(11-14(2)3)30-22-21(27)20(26)19(25)18(31-22)13-29-16(5)24/h7,9,11,17-22,25-28H,1,8,10,12-13H2,2-6H3 |
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InChI Key | FPZJYGYCCMWHBD-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 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
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Farsesane sesquiterpenoid
- Sesquiterpenoid
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Monosaccharide
- Oxane
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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