Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:13:30 UTC |
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Updated at | 2022-09-07 21:13:31 UTC |
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NP-MRD ID | NP0256406 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-acetyl-4-[(2z)-3,6-dimethyl-4-oxohepta-2,5-dien-1-yl]-3-hydroxy-5-methoxyphenyl}methyl (9e,12e)-octadeca-9,12-dienoate |
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Description | {2-acetyl-4-[(2z)-3,6-dimethyl-4-oxohepta-2,5-dien-1-yl]-3-hydroxy-5-methoxyphenyl}methyl (9e,12e)-octadeca-9,12-dienoate is found in Hericium erinaceus. |
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Structure | CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(\C)C(=O)C=C(C)C)C(O)=C1C(C)=O InChI=1S/C37H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35(40)43-27-31-26-34(42-6)32(37(41)36(31)30(5)38)24-23-29(4)33(39)25-28(2)3/h11-12,14-15,23,25-26,41H,7-10,13,16-22,24,27H2,1-6H3/b12-11+,15-14+,29-23- |
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Synonyms | Not Available |
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Chemical Formula | C37H54O6 |
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Average Mass | 594.8330 Da |
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Monoisotopic Mass | 594.39204 Da |
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IUPAC Name | {2-acetyl-4-[(2Z)-3,6-dimethyl-4-oxohepta-2,5-dien-1-yl]-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate |
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Traditional Name | {2-acetyl-4-[(2Z)-3,6-dimethyl-4-oxohepta-2,5-dien-1-yl]-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(\C)C(=O)C=C(C)C)C(O)=C1C(C)=O |
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InChI Identifier | InChI=1S/C37H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35(40)43-27-31-26-34(42-6)32(37(41)36(31)30(5)38)24-23-29(4)33(39)25-28(2)3/h11-12,14-15,23,25-26,41H,7-10,13,16-22,24,27H2,1-6H3/b12-11+,15-14+,29-23- |
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InChI Key | XOWZOEFOZPCLEL-XEXDDRNJSA-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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