Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 21:28:33 UTC |
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Updated at | 2022-09-10 21:28:33 UTC |
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NP-MRD ID | NP0305552 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-(furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]icos-8-en-4-yl acetate |
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Description | 15-(Furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]Icos-8-en-4-yl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 15-(furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]icos-8-en-4-yl acetate is found in Toona ciliata. 15-(Furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]Icos-8-en-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(=O)OC2(C)C=CC3(O)OC4C(C3(C)C12O)C(C)(O)C12OC1CC(C1=COC=C1)C2(C)C4O InChI=1S/C27H32O11/c1-12(28)35-19-20(30)38-21(2)7-8-25(32)23(4,26(19,21)33)17-16(37-25)18(29)22(3)14(13-6-9-34-11-13)10-15-27(22,36-15)24(17,5)31/h6-9,11,14-19,29,31-33H,10H2,1-5H3 |
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Synonyms | Value | Source |
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15-(Furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0,.0,.0,.0,]icos-8-en-4-yl acetic acid | Generator | 15-(Furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]icos-8-en-4-yl acetic acid | Generator |
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Chemical Formula | C27H32O11 |
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Average Mass | 532.5420 Da |
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Monoisotopic Mass | 532.19446 Da |
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IUPAC Name | 15-(furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]icos-8-en-4-yl acetate |
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Traditional Name | 15-(furan-3-yl)-3,10,13,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.0²,¹⁰.0³,⁷.0¹⁴,¹⁹.0¹⁷,¹⁹]icos-8-en-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(=O)OC2(C)C=CC3(O)OC4C(C3(C)C12O)C(C)(O)C12OC1CC(C1=COC=C1)C2(C)C4O |
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InChI Identifier | InChI=1S/C27H32O11/c1-12(28)35-19-20(30)38-21(2)7-8-25(32)23(4,26(19,21)33)17-16(37-25)18(29)22(3)14(13-6-9-34-11-13)10-15-27(22,36-15)24(17,5)31/h6-9,11,14-19,29,31-33H,10H2,1-5H3 |
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InChI Key | AQQVQSFDLYVCMJ-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Oxane
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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