Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 09:47:42 UTC |
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Updated at | 2022-09-04 09:47:43 UTC |
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NP-MRD ID | NP0192551 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-[1-(acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2h-pyran-4-yl}acetic acid |
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Description | 2-{3-[1-(Acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl}acetic acid 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-[1-(acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2h-pyran-4-yl}acetic acid is found in Calycophyllum spruceanum. 2-{3-[1-(Acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=COC(OC2OC(COC(C)=O)C(O)C(O)C2O)C(C(C)OC(C)=O)C1CC(O)=O InChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25) |
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Synonyms | Value | Source |
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2-{3-[1-(acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl}acetate | Generator |
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Chemical Formula | C21H30O14 |
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Average Mass | 506.4570 Da |
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Monoisotopic Mass | 506.16356 Da |
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IUPAC Name | 2-{3-[1-(acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl}acetic acid |
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Traditional Name | {3-[1-(acetyloxy)ethyl]-2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=COC(OC2OC(COC(C)=O)C(O)C(O)C2O)C(C(C)OC(C)=O)C1CC(O)=O |
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InChI Identifier | InChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25) |
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InChI Key | FWVFWBXGZOLBJL-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
- Tetracarboxylic acid or derivatives
- Glycosyl compound
- Secoiridoid-skeleton
- O-glycosyl compound
- Monocyclic monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Enoate ester
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- 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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