Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 01:42:09 UTC |
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Updated at | 2021-07-15 17:23:46 UTC |
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NP-MRD ID | NP0016813 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Talaraculone A |
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Provided By | NPAtlas |
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Description | CHEMBL4214649 is also known as talaraculone a. Talaraculone A is found in Talaromyces aculeatus. It was first documented in 2017 (PMID: 28749670). Based on a literature review very few articles have been published on CHEMBL4214649. |
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Structure | [H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2([H])[C@@]3([H])C(C([H])=C(OC3([H])[H])C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])[H])=C([H])C(=O)[C@]2(O[H])C([H])([H])[H])C(=C1[H])C([H])([H])[H] InChI=1S/C22H24O8/c1-11-6-14(24)9-17(25)19(11)21(27)30-20-16-10-29-15(5-4-12(2)23)7-13(16)8-18(26)22(20,3)28/h4-9,12,16,20,23-25,28H,10H2,1-3H3/b5-4+/t12-,16+,20-,22+/m0/s1 |
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Synonyms | Value | Source |
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Talaraculone a | MeSH | (7S,8S,8AS)-7-hydroxy-3-[(1E,3S)-3-hydroxybut-1-en-1-yl]-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoic acid | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | (7S,8S,8aS)-7-hydroxy-3-[(1E,3S)-3-hydroxybut-1-en-1-yl]-7-methyl-6-oxo-6,7,8,8a-tetrahydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate |
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Traditional Name | (7S,8S,8aS)-7-hydroxy-3-[(1E,3S)-3-hydroxybut-1-en-1-yl]-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl 2,4-dihydroxy-6-methylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)\C=C\C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)C3=C(O)C=C(O)C=C3C)[C@@H]2CO1 |
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InChI Identifier | InChI=1S/C22H24O8/c1-11-6-14(24)9-17(25)19(11)21(27)30-20-16-10-29-15(5-4-12(2)23)7-13(16)8-18(26)22(20,3)28/h4-9,12,16,20,23-25,28H,10H2,1-3H3/b5-4+/t12-,16+,20-,22+/m0/s1 |
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InChI Key | QNOKACNOBYOPFU-VFRXZMMBSA-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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