Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:04:23 UTC |
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Updated at | 2021-07-15 17:34:19 UTC |
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NP-MRD ID | NP0020683 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sparticolin E |
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Provided By | NPAtlas |
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Description | Sparticolin E is found in Sparticola junci. It was first documented in 2019 (PMID: 31599583). Based on a literature review very few articles have been published on Sparticolin E. |
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Structure | [H]OC(=O)C([H])([H])[C@@]1([H])O[C@@]2([H])C([H])=C([H])C3(OC4=C([H])C([H])=C([H])C5=C([H])C([H])=C([H])C(O3)=C45)[C@@]2([H])C1([H])[H] InChI=1S/C19H16O5/c20-17(21)10-12-9-13-14(22-12)7-8-19(13)23-15-5-1-3-11-4-2-6-16(24-19)18(11)15/h1-8,12-14H,9-10H2,(H,20,21)/t12-,13-,14-/m0/s1 |
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Synonyms | Value | Source |
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2-[(2S,3AS,6as)-2,3,3a,6a-tetrahydro-2',4'-dioxaspiro[cyclopenta[b]furan-4,3'-tricyclo[7.3.1.0,]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-2-yl]acetate | Generator |
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Chemical Formula | C19H16O5 |
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Average Mass | 324.3320 Da |
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Monoisotopic Mass | 324.09977 Da |
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IUPAC Name | 2-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydro-2',4'-dioxaspiro[cyclopenta[b]furan-4,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-2-yl]acetic acid |
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Traditional Name | (2S,3aS,6aS)-2,3,3a,6a-tetrahydro-2',4'-dioxaspiro[cyclopenta[b]furan-4,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(12'),5',7',9'(13'),10'-pentaen-2-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C[C@@H]1C[C@H]2[C@@H](O1)C=CC21OC2=CC=CC3=C2C(O1)=CC=C3 |
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InChI Identifier | InChI=1S/C19H16O5/c20-17(21)10-12-9-13-14(22-12)7-8-19(13)23-15-5-1-3-11-4-2-6-16(24-19)18(11)15/h1-8,12-14H,9-10H2,(H,20,21)/t12-,13-,14-/m0/s1 |
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InChI Key | MFOCYSKXKXAQBP-IHRRRGAJSA-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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