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 06:21:06 UTC |
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Update Date | 2021-09-26 23:00:39 UTC |
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HMDB ID | HMDB0249647 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Carbosulfan |
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Description | Carbosulfan belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on Carbosulfan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbosulfan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbosulfan 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 | CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2 InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 |
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Synonyms | Value | Source |
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Dibutylaminosulfenylcarbofuran | ChEBI | Dibutylaminosulphenylcarbofuran | Generator | Carbosulphan | Generator | 2,3-dihydro-2,2-Dimethyl-7-benzofuranyl (di-N-butylaminosulfenyl)methylcarbamate | MeSH | Marshal | MeSH |
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Chemical Formula | C20H32N2O3S |
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Average Molecular Weight | 380.545 |
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Monoisotopic Molecular Weight | 380.21336359 |
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IUPAC Name | 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate |
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Traditional Name | carbosulfan |
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CAS Registry Number | Not Available |
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SMILES | CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2 |
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InChI Identifier | InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 |
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InChI Key | JLQUFIHWVLZVTJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Coumarans |
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Sub Class | Not Available |
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Direct Parent | Coumarans |
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Alternative Parents | |
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Substituents | - Coumaran
- Alkyl aryl ether
- Benzenoid
- Carbonic acid derivative
- Oxacycle
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | |
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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 - Carbosulfan GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ti-3912000000-9cc5f2c04e5c8ec469b1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Carbosulfan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-03xr-3900000000-5f1f98cf2866dfdbc4ce | 2014-09-20 | Not Available | 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 - Carbosulfan 10V, Positive-QTOF | splash10-0159-3926000000-6b51d217918df6dba6be | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Positive-QTOF | splash10-0avi-4900000000-efcd386c4ce90aaecedf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Positive-QTOF | splash10-0a4i-9300000000-fa39e2697483e2843f9d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Negative-QTOF | splash10-016r-2695000000-4d40b9dfcc2ac9d05e4c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Negative-QTOF | splash10-08i0-1964000000-f0fd1bdbb067ab3a37f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Negative-QTOF | splash10-01ot-2900000000-ee4a6a41547ef8fcae09 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Positive-QTOF | splash10-02u0-0904000000-00347a811301a8e2c59b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Positive-QTOF | splash10-014i-1902000000-0b83dc419f65809e7546 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Positive-QTOF | splash10-1003-7900000000-3d2eb06c3cf7dcfdb029 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 10V, Negative-QTOF | splash10-00fr-0019000000-f414d0aaa1fce93792a8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 20V, Negative-QTOF | splash10-0w4l-2911000000-d74555711ebea6831444 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Carbosulfan 40V, Negative-QTOF | splash10-03di-4910000000-35e6e7d875358c7451c4 | 2021-10-12 | Wishart Lab | View Spectrum |
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