Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:16:14 UTC |
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Updated at | 2022-09-09 22:16:15 UTC |
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NP-MRD ID | NP0291251 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-2-{[(2s)-3-[(1z,4r)-4-aminocyclohex-2-en-1-ylidene]-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-3-{4-[(1-hydroxyethylidene)amino]cyclohexylidene}propanoic acid |
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Description | (2s)-2-{[(2s)-3-[(1z,4r)-4-aminocyclohex-2-en-1-ylidene]-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-3-{4-[(1-hydroxyethylidene)amino]cyclohexylidene}propanoic acid is found in Plectonema radiosum. |
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Structure | CC(O)=N[C@@H](\C=C1\CC[C@@H](N)C=C1)C(O)=N[C@@H](C=C1CCC(CC1)N=C(C)O)C(O)=O InChI=1S/C22H32N4O5/c1-13(27)24-18-9-5-16(6-10-18)12-20(22(30)31)26-21(29)19(25-14(2)28)11-15-3-7-17(23)8-4-15/h3,7,11-12,17-20H,4-6,8-10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/b15-11+,16-12-/t17-,18?,19-,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32N4O5 |
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Average Mass | 432.5210 Da |
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Monoisotopic Mass | 432.23727 Da |
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IUPAC Name | (2S)-2-{[(2S)-3-[(1Z,4R)-4-aminocyclohex-2-en-1-ylidene]-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-3-{4-[(1-hydroxyethylidene)amino]cyclohexylidene}propanoic acid |
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Traditional Name | (2S)-2-{[(2S)-3-[(1Z,4R)-4-aminocyclohex-2-en-1-ylidene]-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene]amino}-3-{4-[(1-hydroxyethylidene)amino]cyclohexylidene}propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)=N[C@@H](\C=C1\CC[C@@H](N)C=C1)C(O)=N[C@@H](C=C1CCC(CC1)N=C(C)O)C(O)=O |
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InChI Identifier | InChI=1S/C22H32N4O5/c1-13(27)24-18-9-5-16(6-10-18)12-20(22(30)31)26-21(29)19(25-14(2)28)11-15-3-7-17(23)8-4-15/h3,7,11-12,17-20H,4-6,8-10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/b15-11+,16-12-/t17-,18?,19-,20-/m0/s1 |
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InChI Key | BZYYTAOQKTUZST-GMTHLQHYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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