Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:50:15 UTC |
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Updated at | 2022-09-09 21:50:15 UTC |
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NP-MRD ID | NP0290932 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 13,18-bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]octadec-6-en-11-yl benzoate |
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Description | 13,18-Bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]Octadec-6-en-11-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 13,18-bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]octadec-6-en-11-yl benzoate is found in Taxus sumatrana. 13,18-Bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]Octadec-6-en-11-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(CCC(C)=C3C3(O)C(=O)OCC123)C(C)(C)O InChI=1S/C31H36O11/c1-16-11-12-28(27(4,5)36)22(16)31(37)26(35)39-14-29(31)20(40-17(2)32)13-21-30(15-38-21,42-18(3)33)23(29)24(28)41-25(34)19-9-7-6-8-10-19/h6-10,20-21,23-24,36-37H,11-15H2,1-5H3 |
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Synonyms | Value | Source |
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13,18-Bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0,.0,.0,]octadec-6-en-11-yl benzoic acid | Generator | 13,18-Bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]octadec-6-en-11-yl benzoic acid | Generator |
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Chemical Formula | C31H36O11 |
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Average Mass | 584.6180 Da |
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Monoisotopic Mass | 584.22576 Da |
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IUPAC Name | 13,18-bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]octadec-6-en-11-yl benzoate |
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Traditional Name | 13,18-bis(acetyloxy)-5-hydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.0¹,⁵.0⁶,¹⁰.0¹³,¹⁶]octadec-6-en-11-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(=O)C3=CC=CC=C3)C3(CCC(C)=C3C3(O)C(=O)OCC123)C(C)(C)O |
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InChI Identifier | InChI=1S/C31H36O11/c1-16-11-12-28(27(4,5)36)22(16)31(37)26(35)39-14-29(31)20(40-17(2)32)13-21-30(15-38-21,42-18(3)33)23(29)24(28)41-25(34)19-9-7-6-8-10-19/h6-10,20-21,23-24,36-37H,11-15H2,1-5H3 |
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InChI Key | AGCNZWSYMAFAKT-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 lactones. These are prenol lipids containing a lactone ring. |
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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 lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Tetracarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Oxetane
- Lactone
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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