Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:38:04 UTC |
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Updated at | 2021-07-15 16:46:11 UTC |
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NP-MRD ID | NP0003345 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | WF14865A |
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Provided By | NPAtlas |
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Description | WF14865A is found in Aphanoascus, Aphanoascus fulvescens and Aphanoascus fulvescens No.14865. It was first documented in 2000 (PMID: 10908107). Based on a literature review very few articles have been published on (2S,3S)-3-{[(1S,2S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid. |
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Structure | [H]OC(=O)[C@@]1([H])O[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])N=C(N([H])[H])N1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C16H25N5O5/c1-3-8(2)10(21-14(23)11-12(26-11)15(24)25)13(22)18-6-4-5-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t8-,10-,11-,12-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S)-3-{[(1S,2S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylate | Generator |
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Chemical Formula | C16H25N5O5 |
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Average Mass | 367.4060 Da |
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Monoisotopic Mass | 367.18557 Da |
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IUPAC Name | (2S,3S)-3-{[(1S,2S)-1-{[3-(2-amino-1H-imidazol-5-yl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}oxirane-2-carboxylic acid |
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Traditional Name | (2S,3S)-3-{[(1S,2S)-1-{[3-(2-amino-3H-imidazol-4-yl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}oxirane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCC1=CN=C(N)N1 |
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InChI Identifier | InChI=1S/C16H25N5O5/c1-3-8(2)10(21-14(23)11-12(26-11)15(24)25)13(22)18-6-4-5-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t8-,10-,11-,12-/m0/s1 |
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InChI Key | DCFQVVMHERPAGJ-VGDYDELISA-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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