Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:22:26 UTC |
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Update Date | 2022-03-07 02:56:44 UTC |
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HMDB ID | HMDB0040788 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mukoenine B |
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Description | Mukoenine B 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. Mukoenine B has been detected, but not quantified in, herbs and spices. This could make mukoenine b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukoenine B. |
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Structure | CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11- |
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Synonyms | Value | Source |
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1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9ci | HMDB | 3-Formyl-1-geranyl-2-hydroxycarbazole | HMDB | Clausenatine a | HMDB |
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Chemical Formula | C23H25NO2 |
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Average Molecular Weight | 347.4501 |
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Monoisotopic Molecular Weight | 347.188529049 |
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IUPAC Name | 1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde |
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Traditional Name | 1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde |
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CAS Registry Number | 155519-82-7 |
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SMILES | CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O |
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InChI Identifier | InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11- |
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InChI Key | HYKYGURKMDNXGG-WJDWOHSUSA-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
- Aromatic monoterpenoid
- Monoterpenoid
- Hydroxyindole
- Indole
- Aryl-aldehyde
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Pyrrole
- Azacycle
- Aldehyde
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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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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Mukoenine B,1TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1[NH]C1=CC=CC=C12 | 3266.5 | Semi standard non polar | 33892256 | Mukoenine B,1TMS,isomer #2 | CC(C)=CCC/C(C)=C\CC1=C(O)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21 | 3207.4 | Semi standard non polar | 33892256 | Mukoenine B,2TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21 | 3247.3 | Semi standard non polar | 33892256 | Mukoenine B,2TMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21 | 3106.2 | Standard non polar | 33892256 | Mukoenine B,1TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1[NH]C1=CC=CC=C12 | 3481.5 | Semi standard non polar | 33892256 | Mukoenine B,1TBDMS,isomer #2 | CC(C)=CCC/C(C)=C\CC1=C(O)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3385.7 | Semi standard non polar | 33892256 | Mukoenine B,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3598.7 | Semi standard non polar | 33892256 | Mukoenine B,2TBDMS,isomer #1 | CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3457.0 | 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 - Mukoenine B GC-MS (Non-derivatized) - 70eV, Positive | splash10-07yi-7294000000-14a85318aee68eb048c8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mukoenine B GC-MS (1 TMS) - 70eV, Positive | splash10-0zfr-6209500000-dbca80cee2472bb15185 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mukoenine B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mukoenine B 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 - Mukoenine B 10V, Positive-QTOF | splash10-0002-0119000000-4579a576585bbea5aacd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Positive-QTOF | splash10-00di-6493000000-82fcd63fdb358d2d1ba7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Positive-QTOF | splash10-066r-9110000000-2a906efcb88b1f62ff6b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Negative-QTOF | splash10-0002-0009000000-dbe457a8c18fa7e05fbc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Negative-QTOF | splash10-0002-0009000000-4eb9444d8dc622e69b25 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Negative-QTOF | splash10-00lr-1935000000-aa133de81be827d4d854 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Negative-QTOF | splash10-0002-0009000000-05ac4a26ff2e3947323e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Negative-QTOF | splash10-0002-0109000000-b088cf9d0d480e4d46ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Negative-QTOF | splash10-00te-2490000000-d974cb729bc6b441979e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Positive-QTOF | splash10-0002-0009000000-0e8db80bb5d6ba34ba8d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Positive-QTOF | splash10-0532-6169000000-d6caeed3a518d0b3562e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Positive-QTOF | splash10-05gi-5490000000-9c8956a5bb4936d631e5 | 2021-09-23 | Wishart Lab | View Spectrum |
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