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 13:37:40 UTC |
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Update Date | 2021-09-26 23:08:18 UTC |
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HMDB ID | HMDB0254364 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide |
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Description | MCC950, also known as MCC-950, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. MCC950 is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 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 | CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2 InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23) |
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Synonyms | Value | Source |
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MCC-950 | MeSH | N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamimidate | Generator | N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulphonyl}carbamimidate | Generator | N'-(1,2,3,5,6,7-hexahydro-S-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulphonyl}carbamimidic acid | Generator |
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Chemical Formula | C20H24N2O5S |
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Average Molecular Weight | 404.48 |
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Monoisotopic Molecular Weight | 404.140593055 |
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IUPAC Name | N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-{[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonyl}carbamimidic acid |
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Traditional Name | N'-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N-[4-(2-hydroxypropan-2-yl)furan-2-ylsulfonyl]carbamimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2 |
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InChI Identifier | InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23) |
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InChI Key | HUUSXLKCTQDPGL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Sulfonylurea
- Furan
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Tertiary alcohol
- Aminosulfonyl compound
- Heteroaromatic compound
- Carbonic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Aromatic alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide | CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2 | 4197.6 | Standard polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide | CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2 | 3219.7 | Standard non polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide | CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(O)=NC1=C2CCCC2=CC2=C1CCC2 | 3380.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1 | 3348.4 | Semi standard non polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1 | 3382.7 | Standard non polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TMS,isomer #1 | CC(C)(O[Si](C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C)[Si](C)(C)C)=C1 | 4348.2 | Standard polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 3996.9 | Semi standard non polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 4101.3 | Standard non polar | 33892256 | N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide,3TBDMS,isomer #1 | CC(C)(O[Si](C)(C)C(C)(C)C)C1=COC(S(=O)(=O)N(C(=NC2=C3CCCC3=CC3=C2CCC3)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 4430.8 | 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 - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1911000000-20c8adb432fb60275e9e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | 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 - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 10V, Positive-QTOF | splash10-0a4r-0559400000-e854aea4d0c427de3171 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 20V, Positive-QTOF | splash10-05g0-0920000000-d41386fba3e2d005fa61 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 40V, Positive-QTOF | splash10-059i-2931000000-ff51799b40edd583e3a6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 10V, Negative-QTOF | splash10-0udi-0685900000-d9c70fba1bb545ec9cc6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 20V, Negative-QTOF | splash10-0uej-1960000000-71ee8feaf35a1d3cfacf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide 40V, Negative-QTOF | splash10-00fr-2910000000-5ceb93cfa0d36cc2495b | 2016-08-03 | Wishart Lab | View Spectrum |
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