Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 04:23:48 UTC |
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Updated at | 2021-07-15 16:57:52 UTC |
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NP-MRD ID | NP0007543 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(5S,10S)-4′-hydroxymethylcyclozonarone |
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Provided By | NPAtlas |
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Description | (+)-(5S,10S)-4′-hydroxymethylcyclozonarone is found in Phyllosticta spinarum. It was first documented in 2008 (PMID: 18247573). Based on a literature review very few articles have been published on 4'-Hydroxymethylcyclozonarone. |
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Structure | [H]OC([H])([H])C1=C([H])C(=O)C2=C(C([H])=C3C(=C2[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C3([H])[H])C1=O InChI=1S/C22H26O3/c1-21(2)7-4-8-22(3)17-11-15-16(9-13(17)5-6-19(21)22)20(25)14(12-23)10-18(15)24/h9-11,19,23H,4-8,12H2,1-3H3/t19-,22+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O3 |
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Average Mass | 338.4470 Da |
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Monoisotopic Mass | 338.18819 Da |
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IUPAC Name | (4aS,12bS)-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,8,11,12b-decahydrotetraphene-8,11-dione |
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Traditional Name | (4aS,12bS)-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C2C=C2C(=O)C=C(CO)C(=O)C2=C1 |
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InChI Identifier | InChI=1S/C22H26O3/c1-21(2)7-4-8-22(3)17-11-15-16(9-13(17)5-6-19(21)22)20(25)14(12-23)10-18(15)24/h9-11,19,23H,4-8,12H2,1-3H3/t19-,22+/m0/s1 |
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InChI Key | FTPYFKFDSUGCPB-SIKLNZKXSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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