Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:47:57 UTC |
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Updated at | 2022-09-12 16:47:58 UTC |
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NP-MRD ID | NP0330950 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,8,13a-trihydroxy-2,9,9,12-tetramethyl-4-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-7-yl 2-methylbutanoate |
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Description | 3,8,13a-trihydroxy-2,9,9,12-tetramethyl-4-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-7-yl 2-methylbutanoate is found in Euphorbia segetalis and Euphorbia terracina. Based on a literature review very few articles have been published on 3,8,13a-trihydroxy-2,9,9,12-tetramethyl-7-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-4-yl 2-methylbutanoate. |
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Structure | CCC(C)C(=O)OC1C(O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)C(O)C2C(OC(=O)C(C)CC)C(=C)C1OC(=O)C(C)C InChI=1S/C34H54O10/c1-12-18(5)31(39)42-25-22(9)26(43-30(38)17(3)4)27(44-32(40)19(6)13-2)29(37)33(10,11)15-14-20(7)28(36)34(41)16-21(8)24(35)23(25)34/h14-15,17-21,23-27,29,35,37,41H,9,12-13,16H2,1-8,10-11H3 |
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Synonyms | Value | Source |
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3,8,13a-Trihydroxy-2,9,9,12-tetramethyl-7-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-4-yl 2-methylbutanoic acid | Generator |
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Chemical Formula | C34H54O10 |
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Average Mass | 622.7960 Da |
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Monoisotopic Mass | 622.37170 Da |
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IUPAC Name | 3,8,13a-trihydroxy-2,9,9,12-tetramethyl-4-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-7-yl 2-methylbutanoate |
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Traditional Name | 3,8,13a-trihydroxy-2,9,9,12-tetramethyl-4-[(2-methylbutanoyl)oxy]-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-7-yl 2-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(=O)OC1C(O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)C(O)C2C(OC(=O)C(C)CC)C(=C)C1OC(=O)C(C)C |
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InChI Identifier | InChI=1S/C34H54O10/c1-12-18(5)31(39)42-25-22(9)26(43-30(38)17(3)4)27(44-32(40)19(6)13-2)29(37)33(10,11)15-14-20(7)28(36)34(41)16-21(8)24(35)23(25)34/h14-15,17-21,23-27,29,35,37,41H,9,12-13,16H2,1-8,10-11H3 |
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InChI Key | NAIVOJWWLQCCIX-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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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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