Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 23:32:30 UTC |
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Updated at | 2021-07-15 17:17:02 UTC |
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NP-MRD ID | NP0014346 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Palythinol |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | Palythinol is found in Cyanobacterium. It was first documented in 2015 (PMID: 26099286). Based on a literature review very few articles have been published on 2-{[5-hydroxy-5-(hydroxymethyl)-3-[(1-hydroxypropan-2-yl)amino]-2-methoxycyclohex-2-en-1-ylidene]amino}acetic acid. |
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Structure | [H]OC(=O)C([H])([H])\N=C1\C(OC([H])([H])[H])=C(N([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])[C@@](O[H])(C([H])([H])O[H])C1([H])[H] InChI=1S/C13H22N2O6/c1-8(6-16)15-10-4-13(20,7-17)3-9(12(10)21-2)14-5-11(18)19/h8,15-17,20H,3-7H2,1-2H3,(H,18,19)/b14-9+/t8-,13+/m0/s1 |
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Synonyms | Value | Source |
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2-{[5-hydroxy-5-(hydroxymethyl)-3-[(1-hydroxypropan-2-yl)amino]-2-methoxycyclohex-2-en-1-ylidene]amino}acetate | Generator |
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Chemical Formula | C13H22N2O6 |
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Average Mass | 302.3270 Da |
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Monoisotopic Mass | 302.14779 Da |
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IUPAC Name | 2-{[(1E,5S)-5-hydroxy-5-(hydroxymethyl)-3-{[(2S)-1-hydroxypropan-2-yl]amino}-2-methoxycyclohex-2-en-1-ylidene]amino}acetic acid |
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Traditional Name | {[(1E,5S)-5-hydroxy-5-(hydroxymethyl)-3-{[(2S)-1-hydroxypropan-2-yl]amino}-2-methoxycyclohex-2-en-1-ylidene]amino}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(CC(O)(CO)CC1=NCC(O)=O)NC(C)CO |
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InChI Identifier | InChI=1S/C13H22N2O6/c1-8(6-16)15-10-4-13(20,7-17)3-9(12(10)21-2)14-5-11(18)19/h8,15-17,20H,3-7H2,1-2H3,(H,18,19) |
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InChI Key | HWSJJSITUUMTSO-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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