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 17:30:05 UTC |
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Update Date | 2022-03-07 02:52:08 UTC |
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HMDB ID | HMDB0029382 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Genomorphine |
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Description | Genomorphine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review very few articles have been published on Genomorphine. |
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Structure | CN1(=O)CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35 InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 |
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Synonyms | Value | Source |
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Genomorphin | HMDB | Heterocodeine | HMDB | Morphine N-oxide | HMDB | Morphine oxide | HMDB | Morphine-N-oxide | HMDB |
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Chemical Formula | C17H19NO4 |
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Average Molecular Weight | 301.3371 |
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Monoisotopic Molecular Weight | 301.131408101 |
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IUPAC Name | 10,14-dihydroxy-4-methyl-12-oxa-4λ⁵-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-one |
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Traditional Name | 10,14-dihydroxy-4-methyl-12-oxa-4λ⁵-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-4-one |
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CAS Registry Number | 639-46-3 |
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SMILES | CN1(=O)CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35 |
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InChI Identifier | InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 |
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InChI Key | AMAPEXTUMXQULJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Morphinans |
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Sub Class | Not Available |
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Direct Parent | Morphinans |
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Alternative Parents | |
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Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Coumaran
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Piperidine
- Trialkyl amine oxide
- Secondary alcohol
- N-oxide
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Trisubstituted n-oxide
- Alcohol
- Organic zwitterion
- Hydrocarbon derivative
- 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 | Not Available |
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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 | 272 - 273 °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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Genomorphine,1TMS,isomer #1 | C[N+]1([O-])CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O)C=CC3C1C5 | 2625.2 | Semi standard non polar | 33892256 | Genomorphine,1TMS,isomer #2 | C[N+]1([O-])CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C)C=CC3C1C5 | 2595.2 | Semi standard non polar | 33892256 | Genomorphine,2TMS,isomer #1 | C[N+]1([O-])CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)C=CC3C1C5 | 2629.6 | Semi standard non polar | 33892256 | Genomorphine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CC[N+]3(C)[O-] | 2900.7 | Semi standard non polar | 33892256 | Genomorphine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1C=CC2C3CC4=CC=C(O)C5=C4C2(CC[N+]3(C)[O-])C1O5 | 2840.1 | Semi standard non polar | 33892256 | Genomorphine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2CC3C4C=CC(O[Si](C)(C)C(C)(C)C)C5OC1=C2C45CC[N+]3(C)[O-] | 3128.3 | Semi 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 - Genomorphine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pcc-3091000000-22168af88abd6004ec10 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Genomorphine GC-MS (2 TMS) - 70eV, Positive | splash10-00gi-5109600000-83ddd0bb3c6a80350733 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Genomorphine 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 - Genomorphine 10V, Positive-QTOF | splash10-0udi-0029000000-53443eefb3724d6a20f8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 20V, Positive-QTOF | splash10-0udi-0093000000-80e5135fca639e328d85 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 40V, Positive-QTOF | splash10-0f7d-0390000000-c91aff023c4a2a96ef75 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 10V, Negative-QTOF | splash10-0udi-0009000000-ddb4f06d67be77be239e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 20V, Negative-QTOF | splash10-0udi-0009000000-e921cb9736277a8287d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 40V, Negative-QTOF | splash10-0ufr-5395000000-84ad71f493e5448d04e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 10V, Positive-QTOF | splash10-0udi-0009000000-ab6f6c1d45a17ba966cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 20V, Positive-QTOF | splash10-0f89-0096000000-13d01af587f3aa2b55f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 40V, Positive-QTOF | splash10-0zi0-2093000000-465bb1490118e1ab372d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 10V, Negative-QTOF | splash10-0udi-0009000000-867b26b8e9b8bd5f9273 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 20V, Negative-QTOF | splash10-0udi-0009000000-867b26b8e9b8bd5f9273 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Genomorphine 40V, Negative-QTOF | splash10-0udi-0009000000-867b26b8e9b8bd5f9273 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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