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 02:42:30 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041063 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine |
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Description | 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine is a very strong basic compound (based on its pKa). Outside of the human body, 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine has been detected, but not quantified in, fruits and herbs and spices. This could make 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 |
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Synonyms | Value | Source |
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1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9ci | HMDB |
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Chemical Formula | C21H17NO4 |
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Average Molecular Weight | 347.364 |
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Monoisotopic Molecular Weight | 347.115758037 |
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IUPAC Name | 17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene |
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Traditional Name | 17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene |
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CAS Registry Number | 154490-59-2 |
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SMILES | COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 |
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InChI Identifier | InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 |
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InChI Key | FYDZPRHXTQYOIW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Phenanthridines and derivatives |
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Alternative Parents | |
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Substituents | - Phenanthridine
- Isoquinoline
- Naphthalene
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Methylpyridine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Oxacycle
- Acetal
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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 | 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 | 198 - 200 °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 IndicesUnderivatized |
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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 - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gb9-0029000000-abe6eb2419b70e30ccba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 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 - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Positive-QTOF | splash10-0002-0009000000-82a3b57c63701da68137 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Positive-QTOF | splash10-0002-0009000000-3989ca736a1ce10a3b02 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Positive-QTOF | splash10-0udr-0096000000-aabef0c7ff20b52147c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Negative-QTOF | splash10-0002-0009000000-ad7f5607c28a620c9bb3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Negative-QTOF | splash10-0002-0009000000-27451b00ec063015131d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Negative-QTOF | splash10-0w90-0096000000-11c198dbd3c41a96fbca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Positive-QTOF | splash10-0002-0009000000-285d9e72a283daa290ab | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Positive-QTOF | splash10-0002-0009000000-87ce46586e97dc38bddf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Positive-QTOF | splash10-0udr-0049000000-2de0deac8d80b256132e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Negative-QTOF | splash10-0002-0009000000-2282db83d9508a2924b0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Negative-QTOF | splash10-0002-0009000000-12261fd8f8ea293d1b5a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Negative-QTOF | splash10-0udr-0049000000-b11e461655ba7cf4106b | 2021-09-24 | Wishart Lab | View Spectrum |
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