Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:45:48 UTC |
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Updated at | 2022-09-12 06:45:49 UTC |
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NP-MRD ID | NP0325762 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6r)-2-{[(2r,3s,5r)-5-[(1e)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one |
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Description | (6r)-2-{[(2r,3s,5r)-5-[(1e)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one is found in Alternaria citri. |
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Structure | CC(C)=CCC\C(C)=C\[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@@H](O)C2=O)O1 InChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,22-23,25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18+,19+,21-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C21H32O5 |
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Average Mass | 364.4820 Da |
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Monoisotopic Mass | 364.22497 Da |
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IUPAC Name | (6R)-2-{[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one |
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Traditional Name | (6R)-2-{[(2R,3S,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-3-hydroxy-3-methyloxolan-2-yl]methyl}-3,6-dihydroxycyclohex-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC\C(C)=C\[C@H]1C[C@](C)(O)[C@@H](CC2=C(O)CC[C@@H](O)C2=O)O1 |
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InChI Identifier | InChI=1S/C21H32O5/c1-13(2)6-5-7-14(3)10-15-12-21(4,25)19(26-15)11-16-17(22)8-9-18(23)20(16)24/h6,10,15,18-19,22-23,25H,5,7-9,11-12H2,1-4H3/b14-10+/t15-,18+,19+,21-/m0/s1 |
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InChI Key | XGLAPBBTLVEMKF-WRHGBYEFSA-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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