Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 01:57:02 UTC |
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Updated at | 2021-07-15 16:49:15 UTC |
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NP-MRD ID | NP0004464 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Daldinone B |
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Provided By | NPAtlas |
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Description | Daldinone B is found in Daldinia concentrica. It was first documented in 2002 (PMID: 12502330). Based on a literature review very few articles have been published on (4R,6R,8S)-8,10,16,18-tetrahydroxy-5-oxahexacyclo[11.7.1.0²,¹².0³,⁹.0⁴,⁶.0¹⁷,²¹]Henicosa-1(20),2,9,11,13(21),14,16,18-octaen-7-one. |
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Structure | [H]OC1=C([H])C([H])=C2C3=C([H])C(O[H])=C4C(=C3C3=C([H])C([H])=C(O[H])C1=C23)[C@@]1([H])O[C@@]1([H])C(=O)[C@@]4([H])O[H] InChI=1S/C20H12O6/c21-9-3-1-6-8-5-11(23)15-16(19-20(26-19)18(25)17(15)24)13(8)7-2-4-10(22)14(9)12(6)7/h1-5,17,19-24H/t17-,19+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H12O6 |
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Average Mass | 348.3100 Da |
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Monoisotopic Mass | 348.06339 Da |
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IUPAC Name | (4R,6R,8S)-8,10,16,18-tetrahydroxy-5-oxahexacyclo[11.7.1.0^{2,12}.0^{3,9}.0^{4,6}.0^{17,21}]henicosa-1(20),2,9,11,13,15,17(21),18-octaen-7-one |
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Traditional Name | (4R,6R,8S)-8,10,16,18-tetrahydroxy-5-oxahexacyclo[11.7.1.0^{2,12}.0^{3,9}.0^{4,6}.0^{17,21}]henicosa-1(20),2,9,11,13,15,17(21),18-octaen-7-one |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1C(=O)[C@@H]2O[C@@H]2C2=C3C4=CC=C(O)C5=C(O)C=CC(C3=CC(O)=C12)=C45 |
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InChI Identifier | InChI=1S/C20H12O6/c21-9-3-1-6-8-5-11(23)15-16(19-20(26-19)18(25)17(15)24)13(8)7-2-4-10(22)14(9)12(6)7/h1-5,17,19-24H/t17-,19+,20-/m0/s1 |
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InChI Key | XSPAHHKREJIGIX-SXLOBPIMSA-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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