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 22:04:51 UTC |
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Update Date | 2021-09-26 22:53:05 UTC |
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HMDB ID | HMDB0244963 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Aminocoumarinhydrochloride |
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Description | Mafosfamid belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. Based on a literature review very few articles have been published on Mafosfamid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-aminocoumarinhydrochloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Aminocoumarinhydrochloride 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 | OS(=O)(=O)CCSC1CCOP(=O)(N1)N(CCCl)CCCl InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17) |
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Synonyms | Value | Source |
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2-((2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)ethanesulfonic acid p-oxide | HMDB |
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Chemical Formula | C9H19Cl2N2O5PS2 |
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Average Molecular Weight | 401.25 |
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Monoisotopic Molecular Weight | 399.9850065 |
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IUPAC Name | 2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl}sulfanyl)ethane-1-sulfonic acid |
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Traditional Name | 2-({2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl}sulfanyl)ethanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)CCSC1CCOP(=O)(N1)N(CCCl)CCCl |
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InChI Identifier | InChI=1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17) |
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InChI Key | PBUUPFTVAPUWDE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Nitrogen mustard compounds |
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Direct Parent | Nitrogen mustard compounds |
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Alternative Parents | |
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Substituents | - Nitrogen mustard
- Phosphoric monoester diamide
- Organic phosphoric acid derivative
- Oxazaphosphinane
- Organic phosphoric acid amide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Azacycle
- Sulfenyl compound
- Thioether
- Organoheterocyclic compound
- Oxacycle
- Dialkylthioether
- Organohalogen compound
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organochloride
- Organopnictogen compound
- Alkyl chloride
- Hydrocarbon derivative
- Alkyl halide
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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6-Aminocoumarinhydrochloride,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 3040.0 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 2984.3 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 4441.6 | Standard polar | 33892256 | 6-Aminocoumarinhydrochloride,1TMS,isomer #2 | C[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 3008.6 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TMS,isomer #2 | C[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 2993.3 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TMS,isomer #2 | C[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 4190.2 | Standard polar | 33892256 | 6-Aminocoumarinhydrochloride,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C | 3019.1 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C | 3148.0 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C | 3909.1 | Standard polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 3268.0 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 3253.1 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1 | 4489.9 | Standard polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 3233.9 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 3245.7 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(SCCS(=O)(=O)O)CCOP1(=O)N(CCCl)CCCl | 4339.6 | Standard polar | 33892256 | 6-Aminocoumarinhydrochloride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C(C)(C)C | 3429.6 | Semi standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C(C)(C)C | 3650.7 | Standard non polar | 33892256 | 6-Aminocoumarinhydrochloride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)CCSC1CCOP(=O)(N(CCCl)CCCl)N1[Si](C)(C)C(C)(C)C | 4008.2 | 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 - 6-Aminocoumarinhydrochloride GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2295000000-8af0efcc616168068873 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Aminocoumarinhydrochloride GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Aminocoumarinhydrochloride 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 - 6-Aminocoumarinhydrochloride 10V, Positive-QTOF | splash10-0udi-0000900000-ac7ee05bd5458a924ae4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Aminocoumarinhydrochloride 20V, Positive-QTOF | splash10-0pbc-0290300000-fff71bf9bfe04541a330 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Aminocoumarinhydrochloride 40V, Positive-QTOF | splash10-01ox-9570000000-4c09c4fde839f664616e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Aminocoumarinhydrochloride 10V, Negative-QTOF | splash10-0002-0009000000-0e76859b95bc75209fba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Aminocoumarinhydrochloride 20V, Negative-QTOF | splash10-0002-2109000000-3a2adf86039e09e4da3c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Aminocoumarinhydrochloride 40V, Negative-QTOF | splash10-000t-6940000000-bed128459c4073a78d57 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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