Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:53 UTC |
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Update date | 2019-11-26 03:05:43 UTC |
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Primary ID | FDB011906 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Erucin |
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Description | Occurs in seeds of salad rocket. Erucin is found in many foods, some of which are brassicas, cabbage, kohlrabi, and white cabbage. |
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CAS Number | 4430-36-8 |
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Structure | |
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Synonyms | Synonym | Source |
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4-(Methylthio)butyl isothiocyanate | db_source | 4-(Methylthio)butyl mustard oil | db_source | 4-Methylthiobutyl isothiocyanate | biospider | Erucin | db_source |
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Predicted Properties | |
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Chemical Formula | C6H11NS2 |
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IUPAC name | 1-isothiocyanato-4-(methylsulfanyl)butane |
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InChI Identifier | InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 |
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InChI Key | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
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Isomeric SMILES | CSCCCCN=C=S |
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Average Molecular Weight | 161.288 |
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Monoisotopic Molecular Weight | 161.033290737 |
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Classification |
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Classification | Not classified |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 44.68%; H 6.87%; N 8.68%; S 39.76% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp12 136° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Erucin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06xy-9200000000-748b9b3ad0c90dbc0a0b | Spectrum | Predicted GC-MS | Erucin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1900000000-4417d8e94b5ea39eeba4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-114i-5900000000-2d02103809a4b1717381 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-0746f89a10764232f598 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03dj-6900000000-edb30b376805514381e5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9200000000-7a7a94d2c767ba149fae | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-9000000000-d489186a1f2f03c51dba | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-2900000000-fa84dbd76317addfb62f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac0-9100000000-bb504864d0d764f3d3b0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-37cff714db77729e65fc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-8a54ea5d5c2805d5f588 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-af45b941ffa83701fbb5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-286b63d3516de7d14a12 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 70536 |
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ChEMBL ID | CHEMBL2151143 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 78160 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33764 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBR62-E:HBR62-E |
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EAFUS ID | 2523 |
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Dr. Duke ID | 4-(METHYLTHIO)-BUTYL-ISOTHIOCYANATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 4430-36-8 |
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GoodScent ID | rw1551541 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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cabbage |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| radish |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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