Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 23:03:00 UTC |
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Updated at | 2022-09-06 23:03:01 UTC |
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NP-MRD ID | NP0239445 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-15-carboxylate |
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Description | Methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]Hexadecane-15-carboxylate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-15-carboxylate is found in Dioscorea antaly. Methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]Hexadecane-15-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(O)CC2CC3C4(C)CC(OC(=O)C4CCC13C(=O)O2)C1=COC=C1 InChI=1S/C21H24O8/c1-19-9-14(11-4-6-27-10-11)29-16(22)13(19)3-5-20-15(19)7-12(28-17(20)23)8-21(20,25)18(24)26-2/h4,6,10,12-15,25H,3,5,7-9H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0,.0,]hexadecane-15-carboxylic acid | Generator | Methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-15-carboxylic acid | Generator |
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Chemical Formula | C21H24O8 |
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Average Mass | 404.4150 Da |
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Monoisotopic Mass | 404.14712 Da |
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IUPAC Name | methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-15-carboxylate |
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Traditional Name | methyl 7-(furan-3-yl)-15-hydroxy-9-methyl-5,14-dioxo-6,13-dioxatetracyclo[10.2.2.0¹,¹⁰.0⁴,⁹]hexadecane-15-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(O)CC2CC3C4(C)CC(OC(=O)C4CCC13C(=O)O2)C1=COC=C1 |
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InChI Identifier | InChI=1S/C21H24O8/c1-19-9-14(11-4-6-27-10-11)29-16(22)13(19)3-5-20-15(19)7-12(28-17(20)23)8-21(20,25)18(24)26-2/h4,6,10,12-15,25H,3,5,7-9H2,1-2H3 |
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InChI Key | OUWIDVMREVRKPI-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Naphthopyran
- Naphthalene
- Tricarboxylic acid or derivatives
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Pyran
- Methyl ester
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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