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 23:45:05 UTC |
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Update Date | 2023-02-21 17:26:33 UTC |
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HMDB ID | HMDB0038434 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Isothiocyanato-1-heptene |
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Description | 7-Isothiocyanato-1-heptene 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. 7-Isothiocyanato-1-heptene has been detected, but not quantified in, brassicas. This could make 7-isothiocyanato-1-heptene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Isothiocyanato-1-heptene. |
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Structure | InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2 |
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Synonyms | Value | Source |
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6-Heptenyl isothiocyanate | HMDB |
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Chemical Formula | C8H13NS |
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Average Molecular Weight | 155.261 |
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Monoisotopic Molecular Weight | 155.076870111 |
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IUPAC Name | 7-isothiocyanatohept-1-ene |
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Traditional Name | 7-isothiocyanatohept-1-ene |
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CAS Registry Number | 49776-82-1 |
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SMILES | C=CCCCCCN=C=S |
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InChI Identifier | InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2 |
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InChI Key | WZXOJFDWZWNRLN-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
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic 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 | 22.22 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - 7-Isothiocyanato-1-heptene GC-MS (Non-derivatized) - 70eV, Positive | splash10-059f-9000000000-2082ce32c8e66aea8485 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Isothiocyanato-1-heptene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Isothiocyanato-1-heptene 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 - 7-Isothiocyanato-1-heptene 10V, Positive-QTOF | splash10-0a4i-4900000000-d3fe83e9c8338153c039 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 20V, Positive-QTOF | splash10-052b-9300000000-198364c88ed6be70449b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 40V, Positive-QTOF | splash10-0a4l-9000000000-8409cabe600630dfa3b2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 10V, Negative-QTOF | splash10-0udi-2900000000-baaf665eeaa5d9afcdb8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 20V, Negative-QTOF | splash10-0pb9-9800000000-a9454f9d921c09e37d53 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 40V, Negative-QTOF | splash10-0a4i-9000000000-fe45655ccbe99fdc6034 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 10V, Negative-QTOF | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 20V, Negative-QTOF | splash10-0a4i-9000000000-756db4e146d99d89f9d9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 40V, Negative-QTOF | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 10V, Positive-QTOF | splash10-0a4i-9200000000-94ee0cf2484367edf8cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 20V, Positive-QTOF | splash10-0aor-9000000000-fa904a3579c7263cc6ab | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Isothiocyanato-1-heptene 40V, Positive-QTOF | splash10-0a4i-9000000000-1a208e795cdca20c6bc3 | 2021-09-23 | 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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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 | FDB017792 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 9746604 |
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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 | 11571834 |
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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 | rw1632361 |
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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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