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 11:21:58 UTC |
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Update Date | 2022-09-22 17:45:20 UTC |
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HMDB ID | HMDB0253155 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hexenoylcarnitine |
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Description | Hexenoylcarnitine belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. In humans, hexenoylcarnitine is involved in the acylcarnitine 4-hexenoylcarnitine pathway. Hexenoylcarnitine 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 very few articles have been published on Hexenoylcarnitine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexenoylcarnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexenoylcarnitine 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 | CCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C InChI=1S/C13H23NO4/c1-5-6-7-8-11(15)13(18,9-12(16)17)10-14(2,3)4/h7-8,18H,5-6,9-10H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H23NO4 |
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Average Molecular Weight | 257.33 |
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Monoisotopic Molecular Weight | 257.162708225 |
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IUPAC Name | 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]non-5-enoate |
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Traditional Name | 3-hydroxy-4-oxo-3-[(trimethylammonio)methyl]non-5-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC=CC(=O)C(O)(CC([O-])=O)C[N+](C)(C)C |
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InChI Identifier | InChI=1S/C13H23NO4/c1-5-6-7-8-11(15)13(18,9-12(16)17)10-14(2,3)4/h7-8,18H,5-6,9-10H2,1-4H3 |
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InChI Key | JNTUUFYYQOWHEZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Medium-chain keto acids and derivatives |
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Direct Parent | Medium-chain keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain keto acid
- Gamma-keto acid
- Amino fatty acid
- Branched fatty acid
- Hydroxy fatty acid
- Acyloin
- Beta-aminoketone
- Fatty acyl
- Unsaturated fatty acid
- Acryloyl-group
- Alpha-hydroxy ketone
- Enone
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Tertiary alcohol
- Alpha,beta-unsaturated ketone
- Ketone
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic salt
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Amine
- 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 | 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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