Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:32:01 UTC |
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Updated at | 2021-07-15 17:35:54 UTC |
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NP-MRD ID | NP0021265 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Chlorocardicin |
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Provided By | NPAtlas |
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Description | Chlorocardicin is found in Streptomyces sp. It was first documented in 1985 (PMID: 3838979). Based on a literature review very few articles have been published on (2R)-2-amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(3-chloro-4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]-C-hydroxycarbonimidoyl}(hydroxyimino)methyl]phenoxy}butanoic acid. |
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Structure | [H]O\N=C(\C(=O)N([H])[C@]1([H])C(=O)N(C1([H])[H])[C@@]([H])(C(=O)O[H])C1=C([H])C([H])=C(O[H])C(Cl)=C1[H])C1=C([H])C([H])=C(OC([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H])C([H])=C1[H] InChI=1S/C23H23ClN4O9/c24-14-9-12(3-6-17(14)29)19(23(34)35)28-10-16(21(28)31)26-20(30)18(27-36)11-1-4-13(5-2-11)37-8-7-15(25)22(32)33/h1-6,9,15-16,19,29,36H,7-8,10,25H2,(H,26,30)(H,32,33)(H,34,35)/b27-18+/t15-,16+,19-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-Amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(3-chloro-4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]-C-hydroxycarbonimidoyl}(hydroxyimino)methyl]phenoxy}butanoate | Generator |
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Chemical Formula | C23H23ClN4O9 |
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Average Mass | 534.9100 Da |
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Monoisotopic Mass | 534.11536 Da |
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IUPAC Name | (2R)-2-amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(3-chloro-4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl}(hydroxyimino)methyl]phenoxy}butanoic acid |
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Traditional Name | (2R)-2-amino-4-{4-[(1E)-{[(3S)-1-[(R)-carboxy(3-chloro-4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl}(hydroxyimino)methyl]phenoxy}butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | N[C@H](CCOC1=CC=C(C=C1)C(=N/O)\C(=O)N[C@H]1CN([C@@H](C(O)=O)C2=CC(Cl)=C(O)C=C2)C1=O)C(O)=O |
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InChI Identifier | InChI=1S/C23H23ClN4O9/c24-14-9-12(3-6-17(14)29)19(23(34)35)28-10-16(21(28)31)26-20(30)18(27-36)11-1-4-13(5-2-11)37-8-7-15(25)22(32)33/h1-6,9,15-16,19,29,36H,7-8,10,25H2,(H,26,30)(H,32,33)(H,34,35)/b27-18+/t15-,16+,19-/m1/s1 |
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InChI Key | UMDAIHWMUXNVSB-IMUCLJOZSA-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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