Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-02-26 19:02:26 UTC |
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Update Date | 2023-02-21 17:29:20 UTC |
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HMDB ID | HMDB0059756 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,4-Methyleneadipic acid |
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Description | 3,4-Methyleneadipic 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. 3,4-Methyleneadipic acid is a weakly acidic compound (based on its pKa). |
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Structure | InChI=1S/C8H10O4/c1-5(3-7(9)10)6(2)4-8(11)12/h1-4H2,(H,9,10)(H,11,12) |
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Synonyms | Value | Source |
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3,4-Methyleneadipate | Generator | 3,4-Dimethylidenehexanedioate | Generator |
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Chemical Formula | C8H10O4 |
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Average Molecular Weight | 170.1626 |
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Monoisotopic Molecular Weight | 170.057908808 |
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IUPAC Name | 3,4-dimethylidenehexanedioic acid |
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Traditional Name | 3,4-dimethylidenehexanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC(=C)C(=C)CC(O)=O |
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InChI Identifier | InChI=1S/C8H10O4/c1-5(3-7(9)10)6(2)4-8(11)12/h1-4H2,(H,9,10)(H,11,12) |
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InChI Key | ZPWVTTHIHKYUQK-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
- Branched fatty acid
- Unsaturated fatty acid
- Dicarboxylic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3,4-Methyleneadipic acid,1TMS,isomer #1 | C=C(CC(=O)O)C(=C)CC(=O)O[Si](C)(C)C | 1463.3 | Semi standard non polar | 33892256 | 3,4-Methyleneadipic acid,2TMS,isomer #1 | C=C(CC(=O)O[Si](C)(C)C)C(=C)CC(=O)O[Si](C)(C)C | 1525.8 | Semi standard non polar | 33892256 | 3,4-Methyleneadipic acid,1TBDMS,isomer #1 | C=C(CC(=O)O)C(=C)CC(=O)O[Si](C)(C)C(C)(C)C | 1674.5 | Semi standard non polar | 33892256 | 3,4-Methyleneadipic acid,2TBDMS,isomer #1 | C=C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=C)CC(=O)O[Si](C)(C)C(C)(C)C | 1946.0 | 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 - 3,4-Methyleneadipic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0200-4900000000-4ac7ab48cc6cab022265 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Methyleneadipic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00ej-9410000000-788f23715ea3e3d37ad7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Methyleneadipic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,4-Methyleneadipic 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 - 3,4-Methyleneadipic acid 10V, Positive-QTOF | splash10-0uk9-0900000000-92a464fa76409c54ef8c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 20V, Positive-QTOF | splash10-0kdi-3900000000-6177c46c275cafdf5d9b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 40V, Positive-QTOF | splash10-014i-9100000000-d8dfd02645377071af26 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 10V, Negative-QTOF | splash10-014i-0900000000-eb9ae21ad78fcaad5a97 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 20V, Negative-QTOF | splash10-0lfr-1900000000-1973d5d930e1f27fa3b8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 40V, Negative-QTOF | splash10-0a4i-9600000000-e5447660df519dc2cefd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 10V, Negative-QTOF | splash10-003r-9700000000-0cf52eb32e2e990a3d41 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 20V, Negative-QTOF | splash10-0059-4900000000-7fcc331e4089cbc0a186 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 40V, Negative-QTOF | splash10-053r-9100000000-153ef9f177b2e49e63c5 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 10V, Positive-QTOF | splash10-0fmi-2900000000-8b129da7da1dd956bcba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 20V, Positive-QTOF | splash10-014i-9200000000-087e9a0ea33a4f38a3ec | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,4-Methyleneadipic acid 40V, Positive-QTOF | splash10-014i-9000000000-20177e08bb26d5d18bb2 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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