Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:17 UTC |
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Update date | 2019-11-26 03:15:11 UTC |
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Primary ID | FDB017769 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methylbutyl glucosinolate |
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Description | 3-Methylbutyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 3-Methylbutyl glucosinolate has been detected, but not quantified in, brassicas and horseradishes (Armoracia rusticana). This could make 3-methylbutyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl glucosinolate. |
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CAS Number | 76265-22-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H23NO9S2 |
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IUPAC name | {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid |
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InChI Identifier | InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+ |
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InChI Key | IGFSKYBVOPSATL-MDWZMJQESA-N |
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Isomeric SMILES | CC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O |
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Average Molecular Weight | 389.442 |
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Monoisotopic Molecular Weight | 389.081422719 |
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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 | 3-Methylbutyl glucosinolate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fk9-9615000000-fe57c586b3eae8bd3f55 | Spectrum | Predicted GC-MS | 3-Methylbutyl glucosinolate, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-5111119000-a78d15ea65d22f6ef7f5 | Spectrum | Predicted GC-MS | 3-Methylbutyl 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 | splash10-00fv-4659000000-03a96c167727e41840ff | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06w9-4980000000-13c1b9ed7574d794ddf2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fr-9000000000-07fd67895478f5afb3f0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-3491000000-be93d60e48100767a540 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9810000000-3173b5e9f1ad69988dde | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vo-4900000000-9cfa1974ead37991af59 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01p9-0819000000-0ac7e9739b638867901d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-2941000000-d34e58539b8d41165be9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ot-5900000000-d46e68de55c45e39cef1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0009000000-d958550e1ad4c681a65e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-3698000000-3183fbde12879a0c7000 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0012-9501000000-948dc3d1ad97ffe2edb9 | 2021-09-23 | 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 | Not Available |
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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 | HMDB38412 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBB19-M:LBB19-M |
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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 | C00007825 |
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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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