Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:11:40 UTC |
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Update Date | 2023-02-21 17:24:12 UTC |
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HMDB ID | HMDB0034370 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ibervirin |
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Description | Ibervirin belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Ibervirin is an earthy, horseradish, and sulfurous tasting compound. Ibervirin is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Ibervirin has also been detected, but not quantified in, several different foods, such as brassicas, white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), root vegetables, horseradishes (Armoracia rusticana), and cauliflowers (Brassica oleracea var. botrytis). This could make ibervirin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ibervirin. |
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Structure | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
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Synonyms | Value | Source |
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Iberverin | MeSH | 1-isothiocyanato-3-(Methylsulfanyl)propane | HMDB | 1-isothiocyanato-3-(methylthio)-Propane | HMDB | 3-(methylthio)Propyl isothiocyanate | HMDB | 3-Methylmercaptopropyl isothiocyanate | HMDB | 3-Methylthiopropyl | HMDB | 3-Methylthiopropyl isothiocyanate | HMDB | FEMA 3312 | HMDB | Isothiocyanic acid, 3-(methylthio)propyl ester | HMDB | 1-Isothiocyanato-3-(methylsulphanyl)propane | Generator |
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Chemical Formula | C5H9NS2 |
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Average Molecular Weight | 147.262 |
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Monoisotopic Molecular Weight | 147.017640673 |
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IUPAC Name | 1-isothiocyanato-3-(methylsulfanyl)propane |
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Traditional Name | 1-isothiocyanato-3-(methylsulfanyl)propane |
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CAS Registry Number | 505-79-3 |
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SMILES | CSCCCN=C=S |
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InChI Identifier | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
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InChI Key | LDKSCZJUIURGMW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Isothiocyanates |
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Sub Class | Not Available |
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Direct Parent | Isothiocyanates |
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Alternative Parents | |
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Substituents | - Isothiocyanate
- Dialkylthioether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 | |
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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 - Ibervirin GC-MS (Non-derivatized) - 70eV, Positive | splash10-006w-9000000000-fa1c7f825399edce2cc9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ibervirin 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 - Ibervirin 10V, Positive-QTOF | splash10-0002-4900000000-81cdda80e5f5c08f389d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 20V, Positive-QTOF | splash10-000l-9400000000-16e4afd00016a6cd5adc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 40V, Positive-QTOF | splash10-0006-9000000000-04bc154cbe5f2a4aa5c0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 10V, Negative-QTOF | splash10-0002-8900000000-e4d70a9300088fdf5085 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 20V, Negative-QTOF | splash10-0002-9100000000-7f5c22f92eeb816d4fc2 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 40V, Negative-QTOF | splash10-052b-9000000000-e1afb705242e5e19afad | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 10V, Negative-QTOF | splash10-0002-3900000000-fa5a14ab1e83a602c771 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 20V, Negative-QTOF | splash10-0002-9100000000-4d71a76cdd93db4177e1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 40V, Negative-QTOF | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 10V, Positive-QTOF | splash10-0udi-0900000000-fc15d054996a85c97aec | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 20V, Positive-QTOF | splash10-0pb9-9300000000-961304dec1915d4874a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ibervirin 40V, Positive-QTOF | splash10-0ab9-9000000000-41c039321480d45382aa | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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