Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:41 UTC |
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Update Date | 2023-02-21 17:23:03 UTC |
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HMDB ID | HMDB0033092 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid |
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Description | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 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. Based on a literature review a small amount of articles have been published on 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid. |
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Structure | C\C=C(/CO)C(CC(O)=O)CC(O)=O InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+ |
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Synonyms | Value | Source |
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3-(1-Hydroxymethyl-1-propenyl)pentanedioate | Generator | 3-(1-Hydroxymethyl-1-propenyl)glutaric acid | HMDB | 3-[(2Z)-1-Hydroxybut-2-en-2-yl]pentanedioate | Generator |
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Chemical Formula | C9H14O5 |
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Average Molecular Weight | 202.2045 |
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Monoisotopic Molecular Weight | 202.084123558 |
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IUPAC Name | 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid |
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Traditional Name | 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/CO)C(CC(O)=O)CC(O)=O |
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InChI Identifier | InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+ |
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InChI Key | FUMUSIMACHNZQF-QHHAFSJGSA-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
- Hydroxy fatty acid
- Branched fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,1TMS,isomer #1 | C/C=C(\CO[Si](C)(C)C)C(CC(=O)O)CC(=O)O | 1750.4 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,1TMS,isomer #2 | C/C=C(\CO)C(CC(=O)O)CC(=O)O[Si](C)(C)C | 1748.3 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,2TMS,isomer #1 | C/C=C(\CO[Si](C)(C)C)C(CC(=O)O)CC(=O)O[Si](C)(C)C | 1835.4 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,2TMS,isomer #2 | C/C=C(\CO)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 1793.5 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,3TMS,isomer #1 | C/C=C(\CO[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C | 1855.2 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,1TBDMS,isomer #1 | C/C=C(\CO[Si](C)(C)C(C)(C)C)C(CC(=O)O)CC(=O)O | 2024.0 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,1TBDMS,isomer #2 | C/C=C(\CO)C(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C | 2005.9 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,2TBDMS,isomer #1 | C/C=C(\CO[Si](C)(C)C(C)(C)C)C(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C | 2316.9 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,2TBDMS,isomer #2 | C/C=C(\CO)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 2254.7 | Semi standard non polar | 33892256 | 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid,3TBDMS,isomer #1 | C/C=C(\CO[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C | 2522.9 | Semi standard non polar | 33892256 |
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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-(1-Hydroxymethyl-1-propenyl)pentanedioic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-5900000000-f6f9f5584cb91a47ee30 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid GC-MS (3 TMS) - 70eV, Positive | splash10-0fmr-9225200000-4a028dcd97f15c9d80a3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic 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-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 10V, Positive-QTOF | splash10-0f79-0920000000-ab97819dbc0fc1f1576f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 20V, Positive-QTOF | splash10-000i-1900000000-b699603a875d80998134 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 40V, Positive-QTOF | splash10-000i-4900000000-ef9aeab1df4c7ffae94f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 10V, Negative-QTOF | splash10-0udi-0980000000-ef2e42686520b6a98974 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 20V, Negative-QTOF | splash10-0zmi-1920000000-428086d47600a332f963 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 40V, Negative-QTOF | splash10-0r93-6900000000-b83e87b181e808f2adcf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 10V, Positive-QTOF | splash10-0553-1900000000-cefa232eb13cf5496b87 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 20V, Positive-QTOF | splash10-000i-7900000000-081d58f38c7de6352c73 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 40V, Positive-QTOF | splash10-059i-9100000000-ad4d1d40b475ae66766e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 10V, Negative-QTOF | splash10-0ue9-0960000000-2f9ffebb4507422c12a2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 20V, Negative-QTOF | splash10-0pei-3900000000-74caeb1d92fe884c5e6f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 40V, Negative-QTOF | splash10-052f-9000000000-bf08ac47e02baad7695e | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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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