Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 14:15:11 UTC |
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Updated at | 2022-09-06 14:15:11 UTC |
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NP-MRD ID | NP0232869 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2e,4s,5r,7r,8s,9r,10e,13r,14s,15r)-7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate |
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Description | (1s,2e,4s,5r,7r,8s,9r,10e,13r,14s,15r)-7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate is found in Euphorbia platyphyllos. |
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Structure | C[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)\C=C\C(C)(C)[C@@]3(O)O[C@@](C)(C=C2[C@H]1OC(=O)C1=CC=CC=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]3OC(C)=O InChI=1S/C40H46O12/c1-23-19-20-37(6,7)40(46)34(48-26(4)42)33(50-36(45)29-17-13-10-14-18-29)38(8,52-40)22-30-31(49-35(44)28-15-11-9-12-16-28)24(2)21-39(30,51-27(5)43)32(23)47-25(3)41/h9-20,22-24,31-34,46H,21H2,1-8H3/b20-19+,30-22-/t23-,24-,31+,32+,33-,34+,38+,39-,40+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H46O12 |
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Average Mass | 718.7960 Da |
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Monoisotopic Mass | 718.29893 Da |
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IUPAC Name | (1S,2E,4S,5R,7R,8S,9R,10E,13R,14S,15R)-7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate |
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Traditional Name | (1S,2E,4S,5R,7R,8S,9R,10E,13R,14S,15R)-7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)\C=C\C(C)(C)[C@@]3(O)O[C@@](C)(C=C2[C@H]1OC(=O)C1=CC=CC=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]3OC(C)=O |
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InChI Identifier | InChI=1S/C40H46O12/c1-23-19-20-37(6,7)40(46)34(48-26(4)42)33(50-36(45)29-17-13-10-14-18-29)38(8,52-40)22-30-31(49-35(44)28-15-11-9-12-16-28)24(2)21-39(30,51-27(5)43)32(23)47-25(3)41/h9-20,22-24,31-34,46H,21H2,1-8H3/b20-19+,30-22-/t23-,24-,31+,32+,33-,34+,38+,39-,40+/m1/s1 |
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InChI Key | BNIUHPFVPNMFLO-DECXXMLNSA-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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Classification | Not classified |
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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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