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 19:49:14 UTC |
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Update Date | 2022-03-07 02:54:16 UTC |
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HMDB ID | HMDB0034890 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bis(4-isothiocyanatobutyl) disulfide |
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Description | Bis(4-isothiocyanatobutyl) disulfide 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. Bis(4-isothiocyanatobutyl) disulfide has been detected, but not quantified in, brassicas. This could make bis(4-isothiocyanatobutyl) disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bis(4-isothiocyanatobutyl) disulfide. |
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Structure | InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2 |
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Synonyms | Value | Source |
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Bis(4-isothiocyanatobutyl) disulphide | Generator | Isothiocyanic acid dithiobis(tetramethylene) ester, 9ci | HMDB | 1-Isothiocyanato-4-[(4-isothiocyanatobutyl)disulphanyl]butane | Generator |
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Chemical Formula | C10H16N2S4 |
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Average Molecular Weight | 292.507 |
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Monoisotopic Molecular Weight | 292.019631282 |
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IUPAC Name | 1-isothiocyanato-4-[(4-isothiocyanatobutyl)disulfanyl]butane |
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Traditional Name | 1-isothiocyanato-4-[(4-isothiocyanatobutyl)disulfanyl]butane |
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CAS Registry Number | 18729-71-0 |
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SMILES | S=C=NCCCCSSCCCCN=C=S |
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InChI Identifier | InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2 |
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InChI Key | WRUFJWLVOQYPJF-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 | - Dialkyldisulfide
- Organic disulfide
- Isothiocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Sulfenyl compound
- 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 | 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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Spectra |
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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 - Bis(4-isothiocyanatobutyl) disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-6930000000-bb5197f0be25c51e9509 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 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 - Bis(4-isothiocyanatobutyl) disulfide 10V, Positive-QTOF | splash10-0006-0390000000-aa56ecf0e23113645734 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 20V, Positive-QTOF | splash10-08i0-4920000000-1abf395143dbba3b1a9d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 40V, Positive-QTOF | splash10-052s-9700000000-0768e2cc507d283c58d9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 10V, Negative-QTOF | splash10-0006-2790000000-be69b892d03aa56c599c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 20V, Negative-QTOF | splash10-0a4m-4910000000-8bb332f1b0a8a930ecbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 40V, Negative-QTOF | splash10-0a4i-9100000000-6d0903c8d27714f03194 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 10V, Negative-QTOF | splash10-0006-3090000000-920278f9794efbd2aa7a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 20V, Negative-QTOF | splash10-0a4m-9810000000-76c70379799353b9b9b9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 40V, Negative-QTOF | splash10-0a4i-9300000000-6e6de3f46274702987aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 10V, Positive-QTOF | splash10-0006-0090000000-eb598940a0adb28f4f98 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 20V, Positive-QTOF | splash10-03di-4940000000-4e3675b2ceef3ce93b9e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-isothiocyanatobutyl) disulfide 40V, Positive-QTOF | splash10-022a-9700000000-4e2dde2a41a3c701956d | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB013466 |
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KNApSAcK ID | C00055436 |
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Chemspider ID | 23255121 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 85716035 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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