Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:35:27 UTC |
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Update Date | 2022-03-07 02:52:28 UTC |
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HMDB ID | HMDB0030208 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Koenigicine |
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Description | Koenigicine, also known as kenimbidine, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Koenigicine. |
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Structure | COC1=C(OC)C=C2C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)=C1 InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3 |
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Synonyms | Value | Source |
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3,11-Dihydro-8,9-dimethoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9ci | HMDB | Kenidine | HMDB | Kenigicine | HMDB | Kenimbidine | HMDB | Koenidine | HMDB | Koenimbidine | HMDB |
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Chemical Formula | C20H21NO3 |
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Average Molecular Weight | 323.3856 |
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Monoisotopic Molecular Weight | 323.152143543 |
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IUPAC Name | 13,14-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11,13,15-heptaene |
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Traditional Name | 13,14-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,7,9,11,13,15-heptaene |
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CAS Registry Number | 24123-92-0 |
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SMILES | COC1=C(OC)C=C2C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)=C1 |
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InChI Identifier | InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3 |
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InChI Key | IUZVYLWUISSZCS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Carbazoles |
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Direct Parent | Carbazoles |
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Alternative Parents | |
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Substituents | - Carbazole
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Indole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Ether
- Oxacycle
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 224 - 225 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Koenigicine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0194000000-57473b23f526fd4b67b5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Koenigicine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 10V, Positive-QTOF | splash10-00di-0029000000-9fbeac8c7d5a28d286fc | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 20V, Positive-QTOF | splash10-00di-1097000000-0034e482a246013beb24 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 40V, Positive-QTOF | splash10-02ti-1090000000-b63d18e80a326b200249 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 10V, Negative-QTOF | splash10-00di-0009000000-5dd19f7bd1def9c36c02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 20V, Negative-QTOF | splash10-00di-0059000000-b1e9c056fb8cc14c3029 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 40V, Negative-QTOF | splash10-0gx9-0190000000-1a2a0a711f253625d983 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 10V, Positive-QTOF | splash10-00di-0009000000-7684723ce4870da7ab11 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 20V, Positive-QTOF | splash10-00di-0029000000-f80040819625b3561332 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 40V, Positive-QTOF | splash10-066r-0092000000-090bed63ed86d6377c75 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 10V, Negative-QTOF | splash10-00di-0009000000-b8817382b3fde66270d6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 20V, Negative-QTOF | splash10-00di-0069000000-5e910b54031a501df53a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenigicine 40V, Negative-QTOF | splash10-00b9-0092000000-3a1430a4597dd61e2fd2 | 2021-09-22 | Wishart Lab | View Spectrum |
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