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 17:40:42 UTC |
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Update Date | 2021-09-23 17:40:43 UTC |
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HMDB ID | HMDB0302424 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hexenoic acid |
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Description | Hexenoic acid, also known as a,b-hexenoate or alpha,beta-hexenoic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Hexenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexenoic acid can be found in tea, which makes hexenoic acid a potential biomarker for the consumption of this food product. |
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Structure | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8) |
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Synonyms | Value | Source |
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2-Hexenoic acids | ChEBI | alpha,beta-Hexenoic acid | ChEBI | Alpha.beta-hexensaeure | ChEBI | beta-Propylacrylic acid | ChEBI | C6:1, N-4 | ChEBI | Hex-2-enoic acids | ChEBI | Hex-2-ensaeure | ChEBI | a,b-Hexenoate | Generator | a,b-Hexenoic acid | Generator | alpha,beta-Hexenoate | Generator | Α,β-hexenoate | Generator | Α,β-hexenoic acid | Generator | b-Propylacrylate | Generator | b-Propylacrylic acid | Generator | beta-Propylacrylate | Generator | Β-propylacrylate | Generator | Β-propylacrylic acid | Generator | 2-Hexenoate | Generator | Hexenoate | Generator |
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Chemical Formula | C6H10O2 |
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Average Molecular Weight | 114.144 |
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Monoisotopic Molecular Weight | 114.068079562 |
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IUPAC Name | hex-2-enoic acid |
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Traditional Name | 2-hexenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCC=CC(O)=O |
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InChI Identifier | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8) |
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InChI Key | NIONDZDPPYHYKY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 10V, Positive-QTOF | splash10-014j-9600000000-eaa3728999b34ebbea06 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 20V, Positive-QTOF | splash10-066r-9100000000-fe3554c88d2acfdfce53 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 40V, Positive-QTOF | splash10-1003-9000000000-26fb9c3ba45f48fde1d3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 10V, Negative-QTOF | splash10-03di-2900000000-496dfd8f9f1d7037d391 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 20V, Negative-QTOF | splash10-03xr-8900000000-ef90155338716180e203 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 40V, Negative-QTOF | splash10-00kf-9000000000-fbf5e69c0317bbb65f64 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 10V, Positive-QTOF | splash10-014j-9000000000-d2deaba93ed93d78f590 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 20V, Positive-QTOF | splash10-0ar3-9000000000-59f6c7ca3b46acbe05cd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 40V, Positive-QTOF | splash10-05ox-9000000000-fb93e8fb7da10fceb793 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 10V, Negative-QTOF | splash10-0002-9300000000-319fba10b832c88f088a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 20V, Negative-QTOF | splash10-004j-9000000000-317e8d72fc54fce8418f | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexenoic acid 40V, Negative-QTOF | splash10-014i-9000000000-98e625a7d5eb1d572482 | 2021-10-21 | Wishart Lab | View Spectrum |
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