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 17:30:03 UTC |
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Update Date | 2022-03-07 02:52:08 UTC |
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HMDB ID | HMDB0029376 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Methylporphyroxine |
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Description | N-Methylporphyroxine, also known as N-methylpapaverrubine D, belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. N-Methylporphyroxine is a very strong basic compound (based on its pKa). Alkaloid from Papaver somniferum (opium poppy). |
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Structure | COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2 InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3 |
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Synonyms | Value | Source |
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N-Methylpapaverrubine D | HMDB |
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Chemical Formula | C21H23NO6 |
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Average Molecular Weight | 385.4104 |
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Monoisotopic Molecular Weight | 385.152537473 |
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IUPAC Name | 11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol |
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Traditional Name | 11,17-dimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol |
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CAS Registry Number | 18211-29-5 |
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SMILES | COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2 |
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InChI Identifier | InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3 |
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InChI Key | NRJVOXUCVMTVSZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Rhoeadine alkaloids |
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Sub Class | Not Available |
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Direct Parent | Rhoeadine alkaloids |
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Alternative Parents | |
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Substituents | - Rhoeadine-skeleton
- Benzazepine
- Benzopyran
- 2-benzopyran
- Isochromane
- Benzodioxole
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Azepine
- Aralkylamine
- Benzenoid
- Tertiary aliphatic amine
- Tertiary amine
- Oxacycle
- Acetal
- Azacycle
- Organoheterocyclic compound
- Ether
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen 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 | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - N-Methylporphyroxine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zor-0967000000-6b0eb6d7692009fddb6e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methylporphyroxine GC-MS (1 TMS) - 70eV, Positive | splash10-004l-1260900000-7754f20467f38c7083da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methylporphyroxine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Methylporphyroxine 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 - N-Methylporphyroxine 10V, Positive-QTOF | splash10-000i-0009000000-6004131db5aea469573b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Positive-QTOF | splash10-000i-0009000000-25d2b1dfce3f8d6070ba | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Positive-QTOF | splash10-0udj-4922000000-875f30965fffa80cdffa | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Negative-QTOF | splash10-001i-0009000000-9a28747524974336753b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Negative-QTOF | splash10-00lr-0009000000-8c5d60d4c8c41de99495 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Negative-QTOF | splash10-05fu-6397000000-35b3f2500fde9783fd58 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Negative-QTOF | splash10-001i-0009000000-dde8b506da18db8a0c1f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Negative-QTOF | splash10-001i-0009000000-0d59960058908dacd9b6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Negative-QTOF | splash10-003r-0209000000-c59ef305c05f5bf23089 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Positive-QTOF | splash10-000i-0009000000-45bdbbe16c03fff37fee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Positive-QTOF | splash10-000i-0009000000-56138b17909e91d82596 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Positive-QTOF | splash10-0pi0-0498000000-56260c75ba6a8dafe2db | 2021-09-23 | Wishart Lab | View Spectrum |
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