| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 22:15:19 UTC |
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| Updated at | 2022-09-07 22:15:19 UTC |
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| NP-MRD ID | NP0257198 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3s)-4,4-dichloro-3-methyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid |
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| Description | (2S,5S,7S)-10-Dechlorodysideathiazole belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. (3s)-4,4-dichloro-3-methyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid is found in Lamellodysidea herbacea. Based on a literature review very few articles have been published on (2S,5S,7S)-10-Dechlorodysideathiazole. |
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| Structure | C[C@@H](CC(O)=N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)/t7-,8-,9-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H17Cl5N2OS |
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| Average Mass | 426.6000 Da |
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| Monoisotopic Mass | 423.95042 Da |
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| IUPAC Name | (3S)-4,4-dichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid |
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| Traditional Name | (3S)-4,4-dichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H](CC(O)=N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl |
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| InChI Identifier | InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)/t7-,8-,9-/m0/s1 |
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| InChI Key | UITZQFPPPVQMTF-CIUDSAMLSA-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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| Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty amides |
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| Direct Parent | N-acyl amines |
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| Alternative Parents | |
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| Substituents | - N-acyl-amine
- Azole
- Heteroaromatic compound
- Thiazole
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxide
- Alkyl chloride
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Alkyl halide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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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