Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:16 UTC |
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Update date | 2020-09-17 15:40:43 UTC |
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Primary ID | FDB017734 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Neoglucobrassicin |
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Description | Neoglucobrassicin, also known as MIMG, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Neoglucobrassicin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Neoglucobrassicin has been detected, but not quantified in, several different foods, such as kohlrabis, broccoli, brassicas, cauliflowers, and capers. This could make neoglucobrassicin a potential biomarker for the consumption of these foods. |
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CAS Number | 5187-84-8 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Methoxy-3-indolylmethyl glucosinolate | HMDB | 1-Methoxy-3-indolylmethylglucosinolate | HMDB | 1-Methoxyindol-3-ylmethylglucosinolate | HMDB | MIMG | HMDB | N-Methoxyglucobrassicin | HMDB | NGBS CPD | MeSH | 1-methoxyindol-3-ylmethylglucosinolate | biospider | Neoglucobrassicin | db_source |
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Predicted Properties | |
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Chemical Formula | C17H22N2O10S2 |
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IUPAC name | {[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid |
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InChI Identifier | InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+ |
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InChI Key | PKKMITFKYRCCOL-QGOAFFKASA-N |
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Isomeric SMILES | CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=CC=CC=C12 |
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Average Molecular Weight | 478.494 |
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Monoisotopic Molecular Weight | 478.071586314 |
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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
- 3-alkylindole
- Indole
- Indole or derivatives
- Oxane
- Benzenoid
- Substituted pyrrole
- Monothioacetal
- Heteroaromatic compound
- Organic sulfuric acid or derivatives
- Pyrrole
- Secondary alcohol
- Oxacycle
- Azacycle
- Polyol
- Organoheterocyclic compound
- Sulfenyl compound
- Organosulfur compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic nitrogen compound
- Primary alcohol
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 - Experimental |
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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 42.67%; H 4.63%; N 5.85%; O 33.44%; S 13.40% | DFC |
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Melting Point | Mp 175 dec. (as brucine salt) | DFC |
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Boiling Point | Not Available | |
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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 | Neoglucobrassicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0c01-9301500000-d2247ce6c0e0546630d5 | Spectrum | Predicted GC-MS | Neoglucobrassicin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00o0-3263119000-a47e64f5b0b0fc458e80 | 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 | splash10-02dj-0605900000-c3cdf47795a38d1752cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-030s-0549000000-1b7b930d214a1b08f22c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-9311000000-25ff4f0aee49e7953596 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3239100000-35cbf9d3d94b358848b6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-4290000000-122cd0956ee108348b92 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-8970000000-6a9a0cad3f007145f875 | 2016-08-03 | 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 | C08424 |
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Pubchem Compound ID | 9576416 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 27506 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38384 |
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CRC / DFC (Dictionary of Food Compounds) ID | CDQ62-K:KZR42-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | NEOGLUCOBRASSICIN|1-METHOXY-GLUCOBRASSICIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000126 |
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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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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 | |
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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. — 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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