Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:30:06 UTC |
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Update Date | 2021-09-26 22:55:36 UTC |
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HMDB ID | HMDB0246483 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one |
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Description | 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17-n,n-diethylcarbamoyl-4-methyl-4-azaandrostane-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 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 | CCN(CC)C(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H40N2O2 |
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Average Molecular Weight | 388.596 |
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Monoisotopic Molecular Weight | 388.308978536 |
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IUPAC Name | N,N-diethyl-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-14-carboxamide |
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Traditional Name | N,N-diethyl-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-14-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CCN(CC)C(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3 |
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InChI Key | GNWBLLYJQXKPIP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 3-oxosteroid
- Oxosteroid
- 3-oxo-4-azasteroid
- 4-azasteroid
- Azasteroid
- Quinolidine
- Delta-lactam
- Piperidinone
- Piperidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Azacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 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 - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-07ms-1349000000-631c473ab1635e979613 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 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 - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 10V, Negative-QTOF | splash10-000i-0009000000-284b65fbb9d72aad570a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 20V, Negative-QTOF | splash10-000i-0019000000-31e71e98236d18628a5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 40V, Negative-QTOF | splash10-007c-2049000000-e3e7998439beae8b442a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 10V, Positive-QTOF | splash10-000i-0009000000-1c5200753188b6b55d86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 20V, Positive-QTOF | splash10-000i-1249000000-29967556bffa79453449 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one 40V, Positive-QTOF | splash10-01ox-1950000000-bbf7ae507162cb5c5f0f | 2021-10-12 | Wishart Lab | View Spectrum |
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