Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 09:12:22 UTC |
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Updated at | 2022-09-02 09:12:22 UTC |
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NP-MRD ID | NP0152677 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6r)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4s,6e,10r)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxy}oxan-2-yl]methyl acetate |
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Description | [(2R,3S,4S,5R,6R)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4S,6E,10R)-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. [(2r,3s,4s,5r,6r)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4s,6e,10r)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxy}oxan-2-yl]methyl acetate is found in Geigeria ornativa. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxy}oxan-2-yl]methyl acetate. |
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Structure | CC(C)=C[C@H](C\C(C)=C\CC[C@@](C)(O)C=C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O InChI=1S/C25H40O9/c1-8-25(7,30)11-9-10-16(4)13-19(12-15(2)3)33-24-23(32-18(6)27)22(29)21(28)20(34-24)14-31-17(5)26/h8,10,12,19-24,28-30H,1,9,11,13-14H2,2-7H3/b16-10+/t19-,20-,21-,22+,23-,24-,25+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6R)-5-(Acetyloxy)-3,4-dihydroxy-6-{[(4S,6E,10R)-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 | 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 | [(2R,3S,4S,5R,6R)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxy}oxan-2-yl]methyl acetate |
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Traditional Name | [(2R,3S,4S,5R,6R)-5-(acetyloxy)-3,4-dihydroxy-6-{[(4S,6E,10R)-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)=C[C@H](C\C(C)=C\CC[C@@](C)(O)C=C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C25H40O9/c1-8-25(7,30)11-9-10-16(4)13-19(12-15(2)3)33-24-23(32-18(6)27)22(29)21(28)20(34-24)14-31-17(5)26/h8,10,12,19-24,28-30H,1,9,11,13-14H2,2-7H3/b16-10+/t19-,20-,21-,22+,23-,24-,25+/m1/s1 |
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InChI Key | AJDDTHHUOKHMSJ-BXKANJGYSA-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
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monosaccharide
- Oxane
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- 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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