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 00:11:48 UTC |
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Update Date | 2022-03-07 02:55:57 UTC |
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HMDB ID | HMDB0038849 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Murrayanine |
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Description | Murrayanine 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. Murrayanine has been detected, but not quantified in, herbs and spices. This could make murrayanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Murrayanine. |
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Structure | COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21 InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 |
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Synonyms | Value | Source |
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1-Methoxy-9H-carbazole-3-carbaldehyde | HMDB | 1-Methoxy-9H-carbazole-3-carboxaldehyde, 9ci | HMDB | 3-Formyl-1-methoxycarbazole | HMDB |
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Chemical Formula | C14H11NO2 |
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Average Molecular Weight | 225.2426 |
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Monoisotopic Molecular Weight | 225.078978601 |
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IUPAC Name | 1-methoxy-9H-carbazole-3-carbaldehyde |
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Traditional Name | murrayanine |
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CAS Registry Number | 723-97-7 |
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SMILES | COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21 |
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InChI Identifier | InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 |
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InChI Key | FWNZQNAJETXQPP-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
- Aryl-aldehyde
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Ether
- Azacycle
- Hydrocarbon derivative
- Aldehyde
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | 219 °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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized | Show more...
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Spectra |
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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 - Murrayanine GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-0950000000-bc7e1c5d0227cc16adc7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Murrayanine 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 - Murrayanine 10V, Positive-QTOF | splash10-004i-0190000000-5412d62f5a6766753b55 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOF | splash10-004i-0690000000-a695e94ba5cf9d4bed2e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOF | splash10-00kf-0910000000-26970be37a95c3fcc537 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOF | splash10-00di-0090000000-acba6115b3b7b04bacfd | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOF | splash10-00di-0290000000-c00693e6b1eacaf5a955 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOF | splash10-0a4i-0960000000-70c3beadd80a26ad9cbe | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 10V, Negative-QTOF | splash10-00di-0090000000-9de6398b2721f078678f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 20V, Negative-QTOF | splash10-00e9-0790000000-58e6911cbc189286b1b1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 40V, Negative-QTOF | splash10-0fdo-0940000000-b823dd7ffad52a2e750a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 10V, Positive-QTOF | splash10-004j-0790000000-a171f708ae53e864f714 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 20V, Positive-QTOF | splash10-004j-0490000000-45b582389570d8f7daaa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Murrayanine 40V, Positive-QTOF | splash10-000t-0910000000-770d2f8380c17eeed0a6 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB018286 |
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KNApSAcK ID | C00001753 |
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Chemspider ID | 87533 |
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KEGG Compound ID | C09228 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 96942 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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