| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:04:40 UTC |
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| Updated at | 2021-07-15 17:21:25 UTC |
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| NP-MRD ID | NP0015964 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Spirodalesol |
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| Provided By | NPAtlas |
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| Description | Spirodalesol is found in Daldinia and Daldinia eschscholtzii. Spirodalesol was first documented in 2016 (PMID: 27978645). Based on a literature review very few articles have been published on methyl 5,7',15'-trihydroxy-4,9',17'-trioxo-4H-spiro[naphthalene-1,11'-pentacyclo[10.7.1.0²,¹⁰.0³,⁸.0¹⁶,²⁰]Icosan]-1',3'(8'),4',6',12',14',16'(20'),18'-octaene-10'-carboxylate. |
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| Structure | [H]OC1=C2C(=C([H])C([H])=C1[H])C1=C3C([H])=C([H])C(=O)C4=C3C(=C([H])C([H])=C4O[H])[C@]3(C([H])=C([H])C(=O)C4=C(O[H])C([H])=C([H])C([H])=C34)[C@]1(C(=O)OC([H])([H])[H])C2=O InChI=1S/C31H18O8/c1-39-29(38)31-27(14-4-2-6-18(32)24(14)28(31)37)15-8-10-20(34)26-21(35)11-9-17(23(15)26)30(31)13-12-22(36)25-16(30)5-3-7-19(25)33/h2-13,32-33,35H,1H3/t30-,31+/m1/s1 |
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| Synonyms | | Value | Source |
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| Methyl 5,7',15'-trihydroxy-4,9',17'-trioxo-4H-spiro[naphthalene-1,11'-pentacyclo[10.7.1.0,.0,.0,]icosan]-1',3'(8'),4',6',12',14',16'(20'),18'-octaene-10'-carboxylic acid | Generator |
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| Chemical Formula | C31H18O8 |
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| Average Mass | 518.4770 Da |
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| Monoisotopic Mass | 518.10017 Da |
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| IUPAC Name | methyl (1S,10'S)-5,7',15'-trihydroxy-4,9',17'-trioxo-4H-spiro[naphthalene-1,11'-pentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{16,20}]icosan]-1',3',5',7',12',14',16'(20'),18'-octaene-10'-carboxylate |
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| Traditional Name | methyl (1S,10'S)-5,7',15'-trihydroxy-4,9',17'-trioxospiro[naphthalene-1,11'-pentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{16,20}]icosan]-1',3',5',7',12',14',16'(20'),18'-octaene-10'-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C12C(=O)C3=C(C=CC=C3O)C1=C1C=CC(=O)C3=C(O)C=CC(=C13)C21C=CC(=O)C2=C1C=CC=C2O |
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| InChI Identifier | InChI=1S/C31H18O8/c1-39-29(38)31-27(14-4-2-6-18(32)24(14)28(31)37)15-8-10-20(34)26-21(35)11-9-17(23(15)26)30(31)13-12-22(36)25-16(30)5-3-7-19(25)33/h2-13,32-33,35H,1H3 |
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| InChI Key | MGLQXZJRIOSKCO-UHFFFAOYSA-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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