Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:42:24 UTC |
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Updated at | 2022-09-12 00:42:25 UTC |
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NP-MRD ID | NP0322118 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid |
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Description | Catacandin belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. (2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid is found in Lysobacter gummosus. (2e,4e)-n-{3-[(4e)-5-hydroxy-4-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2h-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid was first documented in 1985 (PMID: 4093330). Based on a literature review very few articles have been published on Catacandin. |
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Structure | C\C=C\C=C\C(O)=NCCCC1N=C(O)\C(=C(/O)\C=C\C=C\C)C1=O InChI=1S/C19H24N2O4/c1-3-5-7-11-15(22)17-18(24)14(21-19(17)25)10-9-13-20-16(23)12-8-6-4-2/h3-8,11-12,14,22H,9-10,13H2,1-2H3,(H,20,23)(H,21,25)/b5-3+,6-4+,11-7+,12-8+,17-15- |
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Synonyms | Not Available |
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Chemical Formula | C19H24N2O4 |
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Average Mass | 344.4110 Da |
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Monoisotopic Mass | 344.17361 Da |
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IUPAC Name | (2E,4E)-N-{3-[(4E)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-3,4-dihydro-2H-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid |
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Traditional Name | (2E,4E)-N-{3-[(4E)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-oxo-2H-pyrrol-2-yl]propyl}hexa-2,4-dienimidic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C=C\C(O)=NCCCC1N=C(O)\C(=C(/O)\C=C\C=C\C)C1=O |
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InChI Identifier | InChI=1S/C19H24N2O4/c1-3-5-7-11-15(22)17-18(24)14(21-19(17)25)10-9-13-20-16(23)12-8-6-4-2/h3-8,11-12,14,22H,9-10,13H2,1-2H3,(H,20,23)(H,21,25)/b5-3+,6-4+,11-7+,12-8+,17-15- |
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InChI Key | BYYKTKJIXRSHRJ-HRARBQRQSA-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 pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolines |
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Alternative Parents | |
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Substituents | - Vinylogous acid
- Cyclic carboximidic acid
- Pyrroline
- Cyclic ketone
- Lactim
- Ketone
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Enol
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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