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 17:35:28 UTC |
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Update Date | 2022-03-07 02:52:28 UTC |
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HMDB ID | HMDB0030209 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Koenine |
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Description | Koenine 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 Koenine. |
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Structure | CC1=C2OC(C)(C)C=CC2=C2NC3=C(C=C(O)C=C3)C2=C1 InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 |
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Synonyms | Value | Source |
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3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol, 9ci | HMDB | Kenine | HMDB |
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Chemical Formula | C18H17NO2 |
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Average Molecular Weight | 279.3331 |
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Monoisotopic Molecular Weight | 279.125928793 |
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IUPAC Name | 3,3,5-trimethyl-3H,11H-pyrano[3,2-a]carbazol-8-ol |
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Traditional Name | 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol |
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CAS Registry Number | 28200-63-7 |
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SMILES | CC1=C2OC(C)(C)C=CC2=C2NC3=C(C=C(O)C=C3)C2=C1 |
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InChI Identifier | InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 |
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InChI Key | VISKLVOLGCYFCW-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
- Hydroxyindole
- Indole
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Oxacycle
- Azacycle
- Ether
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | 250 - 252 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Koenine,1TMS,isomer #1 | CC1=CC2=C([NH]C3=CC=C(O[Si](C)(C)C)C=C32)C2=C1OC(C)(C)C=C2 | 3039.6 | Semi standard non polar | 33892256 | Koenine,1TMS,isomer #2 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C)C1=CC=C(O)C=C21 | 2892.3 | Semi standard non polar | 33892256 | Koenine,2TMS,isomer #1 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C21 | 2974.4 | Semi standard non polar | 33892256 | Koenine,2TMS,isomer #1 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C21 | 2543.8 | Standard non polar | 33892256 | Koenine,1TBDMS,isomer #1 | CC1=CC2=C([NH]C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C32)C2=C1OC(C)(C)C=C2 | 3200.0 | Semi standard non polar | 33892256 | Koenine,1TBDMS,isomer #2 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C21 | 3051.6 | Semi standard non polar | 33892256 | Koenine,2TBDMS,isomer #1 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 3275.3 | Semi standard non polar | 33892256 | Koenine,2TBDMS,isomer #1 | CC1=CC2=C(C3=C1OC(C)(C)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C21 | 2961.7 | Standard non polar | 33892256 |
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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 - Koenine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03g0-0290000000-02e807387206d040600b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Koenine GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-6139000000-1c04ae5f68d007a30e71 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Koenine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Koenine 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 - Koenine 10V, Positive-QTOF | splash10-001i-0090000000-230ba8992b2fedbe5cdb | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 20V, Positive-QTOF | splash10-001i-0090000000-54bdfc69af5d1b166bbc | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 40V, Positive-QTOF | splash10-00di-3590000000-0664cb2f67867932f71d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 10V, Negative-QTOF | splash10-004i-0090000000-e07d5adb6ed9ee263da2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 20V, Negative-QTOF | splash10-004i-0090000000-e401ff58544c0b429824 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 40V, Negative-QTOF | splash10-01ox-1790000000-488ac3f41548520a4285 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 10V, Positive-QTOF | splash10-001i-0090000000-ca9c209963e0693bbfab | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 20V, Positive-QTOF | splash10-001i-0090000000-e9d8ac83e8c910dc507e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 40V, Positive-QTOF | splash10-022l-0190000000-7f063161ab4de37218ab | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 10V, Negative-QTOF | splash10-004i-0090000000-50cc1ea4c83b57b666b0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 20V, Negative-QTOF | splash10-004i-0090000000-50cc1ea4c83b57b666b0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Koenine 40V, Negative-QTOF | splash10-004i-0090000000-25e7ec88de45258c7087 | 2021-09-25 | Wishart Lab | View Spectrum |
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