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 03:07:55 UTC |
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Update Date | 2022-03-07 02:57:01 UTC |
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HMDB ID | HMDB0041444 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Mukoline |
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Description | Mukoline 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. Mukoline has been detected, but not quantified in, herbs and spices. This could make mukoline a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukoline. |
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Structure | COC1=CC=CC2=C1NC1=C2C=C(CO)C=C1 InChI=1S/C14H13NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-7,15-16H,8H2,1H3 |
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Synonyms | Value | Source |
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6-Hydroxymethyl-1-methoxycarbazole | HMDB | 8-Methoxy-9H-carbazole-3-methanol, 9ci | HMDB |
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Chemical Formula | C14H13NO2 |
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Average Molecular Weight | 227.2585 |
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Monoisotopic Molecular Weight | 227.094628665 |
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IUPAC Name | (8-methoxy-9H-carbazol-3-yl)methanol |
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Traditional Name | (8-methoxy-9H-carbazol-3-yl)methanol |
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CAS Registry Number | 87264-41-3 |
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SMILES | COC1=CC=CC2=C1NC1=C2C=C(CO)C=C1 |
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InChI Identifier | InChI=1S/C14H13NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-7,15-16H,8H2,1H3 |
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InChI Key | SGZIASPZRSVPDJ-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
- Indole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Ether
- Azacycle
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 118 °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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Mukoline,1TMS,isomer #1 | COC1=CC=CC2=C1[NH]C1=CC=C(CO[Si](C)(C)C)C=C12 | 2568.3 | Semi standard non polar | 33892256 | Mukoline,1TMS,isomer #2 | COC1=CC=CC2=C1N([Si](C)(C)C)C1=CC=C(CO)C=C21 | 2551.6 | Semi standard non polar | 33892256 | Mukoline,2TMS,isomer #1 | COC1=CC=CC2=C1N([Si](C)(C)C)C1=CC=C(CO[Si](C)(C)C)C=C21 | 2620.1 | Semi standard non polar | 33892256 | Mukoline,2TMS,isomer #1 | COC1=CC=CC2=C1N([Si](C)(C)C)C1=CC=C(CO[Si](C)(C)C)C=C21 | 2386.9 | Standard non polar | 33892256 | Mukoline,1TBDMS,isomer #1 | COC1=CC=CC2=C1[NH]C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C12 | 2757.3 | Semi standard non polar | 33892256 | Mukoline,1TBDMS,isomer #2 | COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(CO)C=C21 | 2749.9 | Semi standard non polar | 33892256 | Mukoline,2TBDMS,isomer #1 | COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C21 | 2939.5 | Semi standard non polar | 33892256 | Mukoline,2TBDMS,isomer #1 | COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C21 | 2812.5 | 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 - Mukoline GC-MS (Non-derivatized) - 70eV, Positive | splash10-01pk-0930000000-fb77d72d7851bcde2644 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mukoline GC-MS (1 TMS) - 70eV, Positive | splash10-00e9-7290000000-41c16cb89d0e28e8619b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Mukoline 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 - Mukoline 10V, Positive-QTOF | splash10-01t9-0090000000-233ca2d426f90a30cfac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 20V, Positive-QTOF | splash10-03di-0390000000-20fbc44c3241f816e288 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 40V, Positive-QTOF | splash10-0gz9-0910000000-9fe94b4f837cbf23f961 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 10V, Negative-QTOF | splash10-004i-0190000000-dfad0c7db50b62266259 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 20V, Negative-QTOF | splash10-004j-0690000000-480480ad1a255f2483e6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 40V, Negative-QTOF | splash10-0f89-0900000000-b6b39d1c87860dc0d874 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 10V, Negative-QTOF | splash10-056r-0090000000-01fe98a581992d42f8b6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 20V, Negative-QTOF | splash10-001i-0950000000-910e02602a1d1be40afe | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 40V, Negative-QTOF | splash10-001i-0920000000-cafe8f0080c6eb8401db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 10V, Positive-QTOF | splash10-004i-0090000000-01d8980a4c0d56930023 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 20V, Positive-QTOF | splash10-01t9-0090000000-6f59c28381868ff319a7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Mukoline 40V, Positive-QTOF | splash10-01si-0940000000-63c01335fa448da58b48 | 2021-09-24 | Wishart Lab | View Spectrum |
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