Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:02:29 UTC |
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Update Date | 2022-09-22 17:44:25 UTC |
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HMDB ID | HMDB0254656 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methylone |
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Description | 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one, also known as 2-(methylamino)-1-(1,3-benzodioxol-5-yl)-1-propanone, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CNC(C)C(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3 |
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Synonyms | Value | Source |
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2-(Methylamino)-1-(1,3-benzodioxol-5-yl)-1-propanone | Kegg | beta-Keto-3,4-methylenedioxymethamphetamine | MeSH | 3,4-Methylenedioxy-N-methylcathinonmethylone | MeSH |
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Chemical Formula | C11H13NO3 |
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Average Molecular Weight | 207.229 |
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Monoisotopic Molecular Weight | 207.089543283 |
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IUPAC Name | 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one |
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Traditional Name | methylone |
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CAS Registry Number | Not Available |
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SMILES | CNC(C)C(=O)C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3 |
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InChI Key | VKEQBMCRQDSRET-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Aryl ketone
- Aryl alkyl ketone
- Benzenoid
- Alpha-aminoketone
- Ketone
- Acetal
- Secondary aliphatic amine
- Secondary amine
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Organic oxide
- Hydrocarbon derivative
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methylone,1TMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C | 1843.7 | Semi standard non polar | 33892256 | Methylone,1TMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C | 1844.6 | Standard non polar | 33892256 | Methylone,1TMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C | 2501.4 | Standard polar | 33892256 | Methylone,1TBDMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C(C)(C)C | 2087.2 | Semi standard non polar | 33892256 | Methylone,1TBDMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C(C)(C)C | 2065.9 | Standard non polar | 33892256 | Methylone,1TBDMS,isomer #1 | CC(C(=O)C1=CC=C2OCOC2=C1)N(C)[Si](C)(C)C(C)(C)C | 2637.5 | Standard 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 - Methylone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4j-9700000000-ceea6d2c323ab2a3b888 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylone 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 - Methylone 10V, Positive-QTOF | splash10-0a4i-1290000000-080cf201a80e0817cc60 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 20V, Positive-QTOF | splash10-0a4i-2950000000-f1eb161a00da5b9a94a8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 40V, Positive-QTOF | splash10-0a4i-9800000000-c043a42d42653d53fc23 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 10V, Negative-QTOF | splash10-0a4i-0090000000-2263c1947a885774e5c5 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 20V, Negative-QTOF | splash10-0a4i-1590000000-0ef50b536b07044697d3 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 40V, Negative-QTOF | splash10-05i4-4900000000-80967fdbda5c8ea25310 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 10V, Positive-QTOF | splash10-052f-0970000000-8674fe50bde367177714 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 20V, Positive-QTOF | splash10-0006-0900000000-de7bd29b57d8038fac74 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 40V, Positive-QTOF | splash10-00di-1900000000-f80dab08986bc0950b71 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 10V, Negative-QTOF | splash10-0a4i-0090000000-50c30aa91340cc3b89bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 20V, Negative-QTOF | splash10-056r-0930000000-21a95dd0f0f2d6ff007d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylone 40V, Negative-QTOF | splash10-0002-2900000000-fceecf3d94f18b1bb6d5 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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