Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:29:31 UTC |
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Updated at | 2021-07-15 16:47:50 UTC |
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NP-MRD ID | NP0003958 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sorbicillinol |
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Provided By | NPAtlas |
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Description | Sorbicillinol is found in Penicillium chrysogenum and Trichoderma. It was first documented in 2001 (PMID: 11758920). Based on a literature review very few articles have been published on (6S)-4-[(2E,4E)-hexa-2,4-dienoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one. |
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Structure | [H]OC1=C(C(=O)[C@@](O[H])(C([H])=C1C(=O)C([H])=C([H])C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6?/t14-/m0/s1 |
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Synonyms | Value | Source |
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(6S)-4-(2,4-Hexadienoyl)-3,6-dihydroxy-2,6-dimethyl-2,4-cyclohexadien-1-one | MeSH |
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Chemical Formula | C14H16O4 |
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Average Mass | 248.2780 Da |
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Monoisotopic Mass | 248.10486 Da |
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IUPAC Name | (6S)-4-[(4E)-hexa-2,4-dienoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one |
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Traditional Name | (6S)-4-[(4E)-hexa-2,4-dienoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C=C\C(=O)C1=C[C@](C)(O)C(=O)C(C)=C1O |
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InChI Identifier | InChI=1S/C14H16O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-8,16,18H,1-3H3/b5-4+,7-6+/t14-/m0/s1 |
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InChI Key | SJEYUYPBCPRFNM-WQWHYOKSSA-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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