Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:18 UTC |
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Update date | 2019-11-26 03:15:13 UTC |
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Primary ID | FDB017784 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl glucosinolate |
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Description | Butyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Butyl glucosinolate has been detected, but not quantified in, brassicas and horseradishes (Armoracia rusticana). This could make butyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Butyl glucosinolate. |
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CAS Number | 35535-42-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H21NO9S2 |
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IUPAC name | {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid |
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InChI Identifier | InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ |
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InChI Key | SYVVJZLOTVDBCP-KPKJPENVSA-N |
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Isomeric SMILES | CCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O |
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Average Molecular Weight | 375.416 |
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Monoisotopic Molecular Weight | 375.065772655 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Alkylglucosinolates |
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Alternative Parents | |
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Substituents | - Alkylglucosinolate
- Glycosyl compound
- S-glycosyl compound
- Oxane
- Monothioacetal
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic oxide
- Primary alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Butyl glucosinolate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0r6r-9515000000-6c54543329ae3ed2edd3 | Spectrum | Predicted GC-MS | Butyl glucosinolate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-5112139000-9536b2ffae4313f7e621 | Spectrum | Predicted GC-MS | Butyl glucosinolate, 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 | splash10-0a6s-4759000000-95828ed0b481bc944003 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3980000000-c15e2b3297873bb30785 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-b09eca74910795233235 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3591000000-eecfe3c07924ec27bbf1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01z9-9810000000-d6c1b8cadf87c5e4d18f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-020u-4900000000-daf42fd003d9c6e44dfe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0229-0239000000-dc77d56e3dce30ab905c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-6983000000-6fde2173bde047926061 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-c35beb8caba00b689621 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0019000000-7bc1d48c624ef65733e5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00or-2895000000-22d9b14f850e9233fc54 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03l0-8940000000-1a3ad2d28b488eed25f7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 182241 |
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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 | HMDB38426 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBB59-Y:LBB59-Y |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007796 |
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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 | Not Available |
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GoodScent ID | Not Available |
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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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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 | Not Available |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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