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 20:25:31 UTC |
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Update Date | 2022-03-07 02:54:30 UTC |
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HMDB ID | HMDB0035438 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Promucosine |
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Description | Promucosine belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol. Promucosine has been detected, but not quantified in, beverages and fruits. This could make promucosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Promucosine. |
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Structure | COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1 InChI=1S/C20H21NO5/c1-24-15-10-12-6-9-21(19(23)26-3)14-11-20(7-4-13(22)5-8-20)17(16(12)14)18(15)25-2/h4-5,7-8,10,14H,6,9,11H2,1-3H3 |
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Synonyms | Value | Source |
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Methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylic acid | HMDB |
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Chemical Formula | C20H21NO5 |
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Average Molecular Weight | 355.3844 |
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Monoisotopic Molecular Weight | 355.141972787 |
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IUPAC Name | methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate |
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Traditional Name | methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate |
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CAS Registry Number | 275355-87-8 |
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SMILES | COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1 |
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InChI Identifier | InChI=1S/C20H21NO5/c1-24-15-10-12-6-9-21(19(23)26-3)14-11-20(7-4-13(22)5-8-20)17(16(12)14)18(15)25-2/h4-5,7-8,10,14H,6,9,11H2,1-3H3 |
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InChI Key | RRWYPLCSLKEVAO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Proaporphines |
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Sub Class | Not Available |
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Direct Parent | Proaporphines |
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Alternative Parents | |
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Substituents | - Proaporphine
- Tetrahydroisoquinoline
- Indane
- Anisole
- Alkyl aryl ether
- Benzenoid
- Methylcarbamate
- Carbamic acid ester
- Cyclic ketone
- Carbonic acid derivative
- Ketone
- Ether
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Carbonyl group
- 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 | 125 - 127 °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 - Promucosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-01yy-0069000000-110fa642fd57962b902a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Promucosine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Promucosine 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 - Promucosine 10V, Positive-QTOF | splash10-0a4i-0009000000-6c2decad0f7309798ee5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 20V, Positive-QTOF | splash10-00di-0079000000-d513b278e27a820dc280 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 40V, Positive-QTOF | splash10-032c-2090000000-c8148f11189e0a71f253 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 10V, Negative-QTOF | splash10-0uk9-0009000000-cd2fc9b42733401fce6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 20V, Negative-QTOF | splash10-00di-0019000000-2c12f5e0a12c414fead2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 40V, Negative-QTOF | splash10-0a4i-2097000000-39067db671ae6ba03ee9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 10V, Negative-QTOF | splash10-0udi-0009000000-3f012a8ceb78f6daa2f9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 20V, Negative-QTOF | splash10-01q9-0090000000-a7e5f45280c3cc9f1a35 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 40V, Negative-QTOF | splash10-0uec-1092000000-773b5d6d1edb73352973 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 10V, Positive-QTOF | splash10-0a4i-0009000000-d71201421eba67513e90 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 20V, Positive-QTOF | splash10-0ac0-0049000000-6ccfb231ff26ffacf6aa | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Promucosine 40V, Positive-QTOF | splash10-0ff1-1093000000-6eb98ec2efe1cf2f5ce8 | 2021-09-25 | Wishart Lab | View Spectrum |
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