Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-10-09 16:50:29 UTC |
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Update Date | 2023-02-21 17:33:45 UTC |
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HMDB ID | HMDB0170858 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Methylbut-3-enoic acid |
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Description | Isopropenylacetic acid belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Isopropenylacetic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7) |
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Synonyms | Value | Source |
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Isopropenylacetate | Generator | 3-methylvinylacetic acid | SMPDB, HMDB | 3-methylene-butanoic acid | SMPDB, HMDB | 3-methyl-3-butenoic acid | SMPDB, HMDB | 3-Methylbut-3-enoate | Generator |
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Chemical Formula | C5H8O2 |
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Average Molecular Weight | 100.117 |
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Monoisotopic Molecular Weight | 100.052429498 |
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IUPAC Name | 3-methylbut-3-enoic acid |
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Traditional Name | isopropenylacetic acid |
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CAS Registry Number | 1617-31-8 |
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SMILES | CC(=C)CC(O)=O |
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InChI Identifier | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7) |
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InChI Key | IGRURXZWJCSNKU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
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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 | Methyl-branched fatty acids |
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Alternative Parents | |
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Substituents | - Methyl-branched fatty acid
- Unsaturated 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 IndicesUnderivatizedDerivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylbut-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0k9f-9000000000-3dfa14231be969307d14 | 2018-04-09 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylbut-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylbut-3-enoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 10V, Positive-QTOF | splash10-001i-9200000000-60e1c1aebd5372da59eb | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 20V, Positive-QTOF | splash10-0a4l-9000000000-29bc33769a3b2f751f67 | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 40V, Positive-QTOF | splash10-0a4r-9000000000-9ae54a814fcd167b47b4 | 2018-04-05 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 10V, Negative-QTOF | splash10-052b-9000000000-c265d1766b7b797776ef | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 20V, Negative-QTOF | splash10-0a5a-9000000000-ff30a8a46167c9aadbc0 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 40V, Negative-QTOF | splash10-0a59-9000000000-e15a364142f5de030c63 | 2018-04-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 10V, Negative-QTOF | splash10-0002-9000000000-5289cc75fe7aae11de79 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 20V, Negative-QTOF | splash10-000t-9000000000-665649a7a636b4a18f2b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 40V, Negative-QTOF | splash10-00kf-9000000000-6ee087da280d4e1fbea8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 10V, Positive-QTOF | splash10-000x-9000000000-fe872a6cb1845b29a4c8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 20V, Positive-QTOF | splash10-052f-9000000000-f61e5c9f6c467f2bb377 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylbut-3-enoic acid 40V, Positive-QTOF | splash10-000l-9000000000-fd325c57365f4f34ff7a | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | 3-hydroxy-3-methylglutaryl-CoA Lyase Deficiency | | details |
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Associated Disorders and Diseases |
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Disease References | 3-Hydroxy-3-methylglutaryl-CoA lyase deficiency |
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- Jakobs C, Bojasch M, Duran M, Ketting D, Wadman SK, Leupold D: 3-methyl-3-butenoic acid: an artefact in the urinary metabolic pattern of patients with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency. Clin Chim Acta. 1980 Sep 8;106(1):85-9. [PubMed:6157502 ]
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Associated OMIM IDs | - 246450 (3-Hydroxy-3-methylglutaryl-CoA lyase deficiency)
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Jakobs C, Bojasch M, Duran M, Ketting D, Wadman SK, Leupold D: 3-methyl-3-butenoic acid: an artefact in the urinary metabolic pattern of patients with 3-hydroxy-3-methylglutaryl-CoA lyase deficiency. Clin Chim Acta. 1980 Sep 8;106(1):85-9. [PubMed:6157502 ]
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