Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:27:43 UTC |
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Updated at | 2022-09-12 04:27:43 UTC |
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NP-MRD ID | NP0324404 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3e,8s)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate |
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Description | (1r,3e,8s)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Pilea cavaleriei. |
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Structure | C\C1=C/CCC(=C)[C@H](CC(C)(C)C[C@H](C1)OC(=O)\C=C\C1=CC=C(O)C=C1)OO InChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H32O5 |
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Average Mass | 400.5150 Da |
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Monoisotopic Mass | 400.22497 Da |
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IUPAC Name | (1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | (1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C1=C/CCC(=C)[C@H](CC(C)(C)C[C@H](C1)OC(=O)\C=C\C1=CC=C(O)C=C1)OO |
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InChI Identifier | InChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1 |
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InChI Key | ZDRHNSQPEYXBDI-BBVNVTRHSA-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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