Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:10:35 UTC |
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Update Date | 2021-09-26 23:01:31 UTC |
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HMDB ID | HMDB0250194 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Choline sulfate |
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Description | choline sulfate, also known as bursine or chloride, choline, belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). choline sulfate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on choline sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Choline sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Choline sulfate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | C[N+](C)(C)CCOS([O-])(=O)=O InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 |
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Synonyms | Value | Source |
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Choline sulfate betaine | ChEBI | Choline sulfuric acid betaine | Generator | Choline sulphate betaine | Generator | Choline sulphuric acid betaine | Generator | Choline sulfuric acid | Generator | Choline sulphate | Generator | Choline sulphuric acid | Generator | 2-Hydroxy-N,N,N-trimethylethanaminium | MeSH | Bitartrate, choline | MeSH | Bursine | MeSH | Chloride, choline | MeSH | Choline | MeSH | Choline bitartrate | MeSH | Choline chloride | MeSH | Choline citrate | MeSH | Choline hydroxide | MeSH | Choline O sulfate | MeSH | Choline O-sulfate | MeSH | Citrate, choline | MeSH | Fagine | MeSH | Hydroxide, choline | MeSH | O-Sulfate, choline | MeSH | Vidine | MeSH |
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Chemical Formula | C5H13NO4S |
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Average Molecular Weight | 183.22 |
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Monoisotopic Molecular Weight | 183.056529077 |
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IUPAC Name | 2-(trimethylazaniumyl)ethyl sulfate |
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Traditional Name | choline sulfate |
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CAS Registry Number | Not Available |
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SMILES | C[N+](C)(C)CCOS([O-])(=O)=O |
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InChI Identifier | InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 |
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InChI Key | WXCQAWGXWVRCGP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). |
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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 | Sulfuric acid esters |
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Direct Parent | Sulfuric acid monoesters |
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Alternative Parents | |
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Substituents | - Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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