| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 06:58:25 UTC |
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| Updated at | 2022-09-08 06:58:25 UTC |
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| NP-MRD ID | NP0263706 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(2-methylpropanoyl)oxy]-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2e)-2-methylbut-2-enoate |
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| Description | (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(2-methylpropanoyl)oxy]-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl (2e)-2-methylbut-2-enoate is found in Euphorbia lactea. |
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| Structure | C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)C(C)C)[C@@]3(O4)\C=C(C)\[C@H]1O)C2(C)C InChI=1S/C31H44O9/c1-11-15(4)28(36)38-24-21-20(29(21,9)10)23(37-19(8)32)18(7)25(34)30-13-17(6)26(39-27(35)14(2)3)31(30,40-30)12-16(5)22(24)33/h11-12,14,17-18,20-24,26,33H,13H2,1-10H3/b15-11+,16-12+/t17-,18+,20-,21?,22+,23-,24-,26-,30-,31-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H44O9 |
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| Average Mass | 560.6840 Da |
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| Monoisotopic Mass | 560.29853 Da |
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| IUPAC Name | (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(2-methylpropanoyl)oxy]-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2E)-2-methylbut-2-enoate |
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| Traditional Name | (1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4-(acetyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-13-[(2-methylpropanoyl)oxy]-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-8-yl (2E)-2-methylbut-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(=O)C(C)C)[C@@]3(O4)\C=C(C)\[C@H]1O)C2(C)C |
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| InChI Identifier | InChI=1S/C31H44O9/c1-11-15(4)28(36)38-24-21-20(29(21,9)10)23(37-19(8)32)18(7)25(34)30-13-17(6)26(39-27(35)14(2)3)31(30,40-30)12-16(5)22(24)33/h11-12,14,17-18,20-24,26,33H,13H2,1-10H3/b15-11+,16-12+/t17-,18+,20-,21?,22+,23-,24-,26-,30-,31-/m0/s1 |
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| InChI Key | LGVOODZZCSSKEY-GDXCMTAJSA-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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