Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2006-08-24 13:39:46 UTC |
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Update Date | 2021-09-14 15:19:52 UTC |
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HMDB ID | HMDB0004818 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Biotin sulfone |
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Description | Methyl bisnorbiotinyl ketone belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Methyl bisnorbiotinyl ketone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
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Synonyms | Value | Source |
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Bisnorbiotin methyl ketone | HMDB | [3AS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-thieno[3,4-D]imidazol-2(3H)-one | HMDB | 5,5-Dioxide biotin | ChEBI | [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid | ChEBI | Biotin sulphone | Generator | [3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate | Generator | [3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate | HMDB | [3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid | HMDB | 5-((3AS,4S,6ar)-5,5-dioxido-2-oxohexahydro-1H-thieno(3,4-D)imidazol-4-yl)pentanoic acid | MeSH |
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Chemical Formula | C10H16N2O5S |
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Average Molecular Weight | 276.309 |
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Monoisotopic Molecular Weight | 276.077992322 |
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IUPAC Name | 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid |
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Traditional Name | 5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid |
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CAS Registry Number | 40720-05-6 |
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SMILES | [H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 |
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InChI Identifier | InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
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InChI Key | QPFQYMONYBAUCY-ZKWXMUAHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thienoimidazolidines |
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Sub Class | Not Available |
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Direct Parent | Thienoimidazolidines |
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Alternative Parents | |
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Substituents | - Thienoimidazolidine
- Imidazolidinone
- Imidazolidine
- Thiolane
- Thiophene
- Ketone
- Carbonic acid derivative
- Urea
- Thioether
- Dialkylthioether
- Azacycle
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen 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 | Solid |
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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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Biotin sulfone,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O | 2647.1 | Semi standard non polar | 33892256 | Biotin sulfone,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)N[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 2589.8 | Semi standard non polar | 33892256 | Biotin sulfone,1TMS,isomer #3 | C[Si](C)(C)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)S(=O)(=O)C[C@@H]21 | 2590.9 | Semi standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C | 2596.2 | Semi standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C | 2570.9 | Standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C | 4895.4 | Standard polar | 33892256 | Biotin sulfone,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O | 2600.5 | Semi standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O | 2566.7 | Standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O | 4823.4 | Standard polar | 33892256 | Biotin sulfone,2TMS,isomer #3 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 2417.6 | Semi standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #3 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 2589.5 | Standard non polar | 33892256 | Biotin sulfone,2TMS,isomer #3 | C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 3966.5 | Standard polar | 33892256 | Biotin sulfone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 2384.5 | Semi standard non polar | 33892256 | Biotin sulfone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 2681.6 | Standard non polar | 33892256 | Biotin sulfone,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C | 3614.9 | Standard polar | 33892256 | Biotin sulfone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O | 2905.0 | Semi standard non polar | 33892256 | Biotin sulfone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 2849.7 | Semi standard non polar | 33892256 | Biotin sulfone,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)S(=O)(=O)C[C@@H]21 | 2843.0 | Semi standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C | 3111.0 | Semi standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C | 3075.4 | Standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C | 4750.6 | Standard polar | 33892256 | Biotin sulfone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O | 3113.2 | Semi standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O | 3074.6 | Standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O | 4702.5 | Standard polar | 33892256 | Biotin sulfone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 2890.6 | Semi standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 3128.2 | Standard non polar | 33892256 | Biotin sulfone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21 | 3835.7 | Standard polar | 33892256 | Biotin sulfone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3100.4 | Semi standard non polar | 33892256 | Biotin sulfone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3454.0 | Standard non polar | 33892256 | Biotin sulfone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C | 3607.9 | 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 - Biotin sulfone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9440000000-1c52a504c730b15049b3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Biotin sulfone GC-MS (1 TMS) - 70eV, Positive | splash10-00xr-6970000000-30089da78cf0ca4f5efa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Biotin sulfone 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 - Biotin sulfone 10V, Positive-QTOF | splash10-056r-0090000000-c44a2d9a678137742bbd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Positive-QTOF | splash10-0532-2790000000-73413860cfdb8bf97ca7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Positive-QTOF | splash10-0043-9620000000-d431dda06f942c88bb29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Negative-QTOF | splash10-004i-2390000000-adaa3c0f7ad790361a80 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Negative-QTOF | splash10-052g-9340000000-f26b2be172eef38fc87b | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Negative-QTOF | splash10-0006-9100000000-ee2350bbdc53d81139e0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Positive-QTOF | splash10-004i-0090000000-c08757af0593294271ee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Positive-QTOF | splash10-0a6r-0190000000-6e408e98cc5ac169b089 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Positive-QTOF | splash10-0002-9300000000-5d1f8e0280a38b7bf585 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Negative-QTOF | splash10-004i-0090000000-014d3cba016fc21f50ed | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Negative-QTOF | splash10-056r-0090000000-2d6335dc30bf7a96f43c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Negative-QTOF | splash10-0059-5490000000-d899e19c8e3d05d6dcc1 | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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