| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:16 UTC |
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| Update date | 2019-11-26 03:00:03 UTC |
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| Primary ID | FDB004486 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Galegine |
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| Description | Galegine is a member of the class of compounds known as organic sulfuric acids. Organic sulfuric acids are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. Galegine is a bitter tasting compound found in tea, which makes galegine a potential biomarker for the consumption of this food product. Galegine is the compound with the formula HNC(NH2)2. It is a colourless solid that dissolves in polar solvents. It is a strong base that is used in the production of plastics and explosives. It is found in urine as a normal product of protein metabolism. Galegine is the functional group on the side chain of arginine . |
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| CAS Number | 20284-78-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| N-(3-Methylbut-2-en-1-yl)guanidine; sulfate | Generator | | N-(3-Methylbut-2-en-1-yl)guanidine; sulphate | Generator | | N-(3-Methylbut-2-en-1-yl)guanidine; sulphuric acid | Generator | | (3-Methyl-2-butenyl)guanidine sulfate | biospider | | Galegine | biospider | | Galegine sulfate | biospider | | Guanidine, (3-methyl-2-butenyl)-, sulfate | biospider |
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| Predicted Properties | |
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| Chemical Formula | C6H15N3O4S |
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| IUPAC name | 2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid |
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| InChI Identifier | InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4) |
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| InChI Key | IMNZDWZLEPDBAP-UHFFFAOYSA-N |
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| Isomeric SMILES | OS(O)(=O)=O.CC(C)=CCN=C(N)N |
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| Average Molecular Weight | 225.266 |
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| Monoisotopic Molecular Weight | 225.078326673 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfuric acids and derivatives |
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| Sub Class | Organic sulfuric acids |
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| Direct Parent | Organic sulfuric acids |
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| Alternative Parents | |
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| Substituents | - Sulfuric acid
- Guanidine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen 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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| Ontology | No ontology term |
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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 | Not Available | |
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| Melting Point | 62.5 oC | |
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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 | Not Available |
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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 | splash10-004i-0090000000-47a6f8fa6cd28f9c5650 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-47a6f8fa6cd28f9c5650 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0090000000-47a6f8fa6cd28f9c5650 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-50989b99dcd78330b46f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-50989b99dcd78330b46f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0090000000-50989b99dcd78330b46f | 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 | C08303 |
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| Pubchem Compound ID | 88460 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | GALEGINE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00001410 |
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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 | | Descriptor | ID | Definition | Reference |
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| Anti-diabetic | 52217 | An agent that regulates blood sugar levels, enhancing insulin sensitivity or secretion. Therapeutically, it's used to manage diabetes, reducing symptoms and complications, and commonly prescribed to treat type 1 and 2 diabetes, as well as gestational diabetes. | DUKE | | Anti-mitochondrial | | An autoantibody targeting mitochondria, indicative of Primary Biliary Cirrhosis, an autoimmune disease. It plays a role in disease diagnosis and monitoring, with therapeutic applications in managing liver disease and autoimmune disorders. | DUKE | | Hypoglycemic | 35526 | An agent that lowers blood glucose levels, playing a crucial role in glucose metabolism. Therapeutically, it is used to manage diabetes and insulin resistance, with key medical applications in treating type 1 and 2 diabetes, and preventing diabetic complications. | DUKE | | Toxic | 52209 | A substance that can harm or poison living organisms. Biologically, it can disrupt cellular functions and cause damage. Therapeutically, toxins are used in small, controlled doses for applications such as cancer treatment and immunosuppression. Key medical uses include chemotherapy and immunotherapy, where toxins are used to target and destroy diseased cells. | DUKE |
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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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| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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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