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 17:46:12 UTC |
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Update Date | 2023-02-21 17:21:27 UTC |
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HMDB ID | HMDB0031890 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-(Methylthio)heptanenitrile |
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Description | 7-(Methylthio)heptanenitrile belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Based on a literature review very few articles have been published on 7-(Methylthio)heptanenitrile. |
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Structure | InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3 |
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Synonyms | Value | Source |
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7-(Methylsulphanyl)heptanenitrile | HMDB |
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Chemical Formula | C8H15NS |
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Average Molecular Weight | 157.276 |
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Monoisotopic Molecular Weight | 157.092520175 |
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IUPAC Name | 7-(methylsulfanyl)heptanenitrile |
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Traditional Name | 7-(methylsulfanyl)heptanenitrile |
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CAS Registry Number | 75272-78-5 |
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SMILES | CSCCCCCCC#N |
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InChI Identifier | InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3 |
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InChI Key | MAMGGQVRQMBXMB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Organic cyanides |
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Direct Parent | Nitriles |
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Alternative Parents | |
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Substituents | - Dialkylthioether
- Sulfenyl compound
- Thioether
- Nitrile
- Carbonitrile
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur 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 | 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 | 343.6 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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Experimental GC-MS | GC-MS Spectrum - 7-(Methylthio)heptanenitrile EI-B (Non-derivatized) | splash10-03e9-9000000000-6a5898b538c7fbb464ae | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 7-(Methylthio)heptanenitrile EI-B (Non-derivatized) | splash10-03e9-9000000000-6a5898b538c7fbb464ae | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-0hfw-9100000000-fb2f3c13ecd71f59d915 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-(Methylthio)heptanenitrile 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-(Methylthio)heptanenitrile 10V, Positive-QTOF | splash10-0a4i-1900000000-513268e695442b949ed7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Positive-QTOF | splash10-0006-5900000000-c5413b07a69af2bfc852 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Positive-QTOF | splash10-0kvp-9000000000-0886df2528ead91814d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Negative-QTOF | splash10-0a4j-5900000000-7f723800caba5731fa79 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Negative-QTOF | splash10-0002-9200000000-abc51092ecc6c0f7da97 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Negative-QTOF | splash10-0002-9000000000-2cffe22659cec8007c88 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Positive-QTOF | splash10-08gi-9700000000-da685757985b7d92628b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Positive-QTOF | splash10-05nf-9000000000-98a14caaac371cab3c58 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Positive-QTOF | splash10-07vl-9000000000-451d1236ad74f87eb247 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 10V, Negative-QTOF | splash10-0a4i-0900000000-160dbc2e16121856d652 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 20V, Negative-QTOF | splash10-0002-9200000000-eed15dfc941150d6f782 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-(Methylthio)heptanenitrile 40V, Negative-QTOF | splash10-0002-9000000000-886b974d9a131d33dd52 | 2021-09-25 | 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 | FDB008575 |
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KNApSAcK ID | C00057538 |
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Chemspider ID | 4478011 |
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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 | 5319789 |
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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 | rw1632201 |
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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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