| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 06:02:51 UTC |
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| Updated at | 2022-09-06 06:02:51 UTC |
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| NP-MRD ID | NP0226876 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
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| Description | (1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 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. (1s,4as,6s,7s,7as)-4-({[(2r,3r,4s,5r,6r)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum lantana. Based on a literature review very few articles have been published on (1S,4aS,6S,7S,7aS)-4-({[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate. |
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| Structure | CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12 InChI=1S/C23H36O12/c1-10(2)4-17(28)35-22-18-13(5-15(27)14(18)6-24)12(8-31-22)9-32-23-20(30)21(33-11(3)26)19(29)16(7-25)34-23/h8,10,13-16,18-25,27,29-30H,4-7,9H2,1-3H3/t13-,14+,15+,16-,18+,19-,20-,21+,22+,23-/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,4AS,6S,7S,7as)-4-({[(2R,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid | Generator |
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| Chemical Formula | C23H36O12 |
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| Average Mass | 504.5290 Da |
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| Monoisotopic Mass | 504.22068 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12 |
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| InChI Identifier | InChI=1S/C23H36O12/c1-10(2)4-17(28)35-22-18-13(5-15(27)14(18)6-24)12(8-31-22)9-32-23-20(30)21(33-11(3)26)19(29)16(7-25)34-23/h8,10,13-16,18-25,27,29-30H,4-7,9H2,1-3H3/t13-,14+,15+,16-,18+,19-,20-,21+,22+,23-/m1/s1 |
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| InChI Key | MBEMEMCYVGQECK-CJUAORSWSA-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
- Hexose monosaccharide
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Monosaccharide
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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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