Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 17:36:44 UTC |
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Update Date | 2021-09-23 17:36:45 UTC |
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HMDB ID | HMDB0302415 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common 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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Structure | OS(O)(=O)=O.CC(C)=CCN=C(N)N 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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Synonyms | Value | 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 |
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Chemical Formula | C6H15N3O4S |
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Average Molecular Weight | 225.266 |
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Monoisotopic Molecular Weight | 225.078326673 |
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IUPAC Name | 2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid |
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Traditional Name | (3-methyl-2-butenyl)-guanidine; sulfuric acid |
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CAS Registry Number | Not Available |
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SMILES | OS(O)(=O)=O.CC(C)=CCN=C(N)N |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Galegine,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O | 1150.5 | Semi standard non polar | 33892256 | Galegine,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O | 939.7 | Standard non polar | 33892256 | Galegine,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O | 1781.9 | Standard polar | 33892256 | Galegine,1TMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C | 1494.2 | Semi standard non polar | 33892256 | Galegine,1TMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C | 1280.1 | Standard non polar | 33892256 | Galegine,1TMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C | 2329.4 | Standard polar | 33892256 | Galegine,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C | 1182.9 | Semi standard non polar | 33892256 | Galegine,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C | 1118.2 | Standard non polar | 33892256 | Galegine,2TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C | 1510.7 | Standard polar | 33892256 | Galegine,2TMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C | 1607.3 | Semi standard non polar | 33892256 | Galegine,2TMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C | 1352.7 | Standard non polar | 33892256 | Galegine,2TMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C)N[Si](C)(C)C | 2284.8 | Standard polar | 33892256 | Galegine,2TMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C | 1604.6 | Semi standard non polar | 33892256 | Galegine,2TMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C | 1489.6 | Standard non polar | 33892256 | Galegine,2TMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C)[Si](C)(C)C | 2282.8 | Standard polar | 33892256 | Galegine,3TMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1635.7 | Semi standard non polar | 33892256 | Galegine,3TMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1512.6 | Standard non polar | 33892256 | Galegine,3TMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1976.9 | Standard polar | 33892256 | Galegine,4TMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1738.9 | Semi standard non polar | 33892256 | Galegine,4TMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1674.7 | Standard non polar | 33892256 | Galegine,4TMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 1745.0 | Standard polar | 33892256 | Galegine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O | 1422.4 | Semi standard non polar | 33892256 | Galegine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O | 1266.1 | Standard non polar | 33892256 | Galegine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O | 1917.6 | Standard polar | 33892256 | Galegine,1TBDMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C | 1672.6 | Semi standard non polar | 33892256 | Galegine,1TBDMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C | 1462.9 | Standard non polar | 33892256 | Galegine,1TBDMS,isomer #2 | CC(C)=CCN=C(N)N[Si](C)(C)C(C)(C)C | 2501.9 | Standard polar | 33892256 | Galegine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1668.4 | Semi standard non polar | 33892256 | Galegine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1710.4 | Standard non polar | 33892256 | Galegine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C | 1709.4 | Standard polar | 33892256 | Galegine,2TBDMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2001.8 | Semi standard non polar | 33892256 | Galegine,2TBDMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 1707.6 | Standard non polar | 33892256 | Galegine,2TBDMS,isomer #2 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C | 2334.3 | Standard polar | 33892256 | Galegine,2TBDMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1941.8 | Semi standard non polar | 33892256 | Galegine,2TBDMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1849.6 | Standard non polar | 33892256 | Galegine,2TBDMS,isomer #3 | CC(C)=CCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2450.1 | Standard polar | 33892256 | Galegine,3TBDMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2174.4 | Semi standard non polar | 33892256 | Galegine,3TBDMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2095.3 | Standard non polar | 33892256 | Galegine,3TBDMS,isomer #1 | CC(C)=CCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2202.4 | Standard polar | 33892256 | Galegine,4TBDMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2445.0 | Semi standard non polar | 33892256 | Galegine,4TBDMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2411.4 | Standard non polar | 33892256 | Galegine,4TBDMS,isomer #1 | CC(C)=CCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2121.3 | Standard polar | 33892256 |
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