| Record Information |
|---|
| Version | 5.0 |
|---|
| Status | Expected but not Quantified |
|---|
| Creation Date | 2012-09-11 21:17:15 UTC |
|---|
| Update Date | 2023-02-21 17:25:18 UTC |
|---|
| HMDB ID | HMDB0036232 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Maleic acid homopolymer |
|---|
| Description | Maleic acid homopolymer, also known as 2,3-dimethylmaleic acid or a,b-dimethylmaleate, 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. Based on a literature review a small amount of articles have been published on Maleic acid homopolymer. |
|---|
| Structure | InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3- |
|---|
| Synonyms | | Value | Source |
|---|
| 2,3-Dimethylmaleic acid | ChEBI | | alpha,beta-Dimethylmaleic acid | ChEBI | | Dimethylmaleic acid | Kegg | | 2,3-Dimethylmaleate | Generator | | a,b-Dimethylmaleate | Generator | | a,b-Dimethylmaleic acid | Generator | | alpha,beta-Dimethylmaleate | Generator | | Α,β-dimethylmaleate | Generator | | Α,β-dimethylmaleic acid | Generator | | Dimethylmaleate | Generator | | Maleate homopolymer | Generator | | meso-Tetra(4-sulfonatophenyl)porphine, tetrasodium salt | HMDB | | meso-Tetra(P-sulfonatophenyl)porphine | HMDB | | meso-Tetra-(4-sulfonatophenyl)porphine | HMDB | | meso-Tetra-(4-sulphonatophenyl) porphine | HMDB | | meso-Tetrakis(P-sulfophenyl)porphine tetrasodium salt | HMDB | | meso-Tetraphenylporphine-4,4',4",4"'-tetrasulfonic acid | HMDB | | SFP | HMDB | | Tetraphenylporphine sulfonate | HMDB | | Tetrasodium meso-tetra(P-sulfonatophenyl)porphine | HMDB | | TPPS (Photoreactant) | HMDB | | TPPS4 | HMDB |
|
|---|
| Chemical Formula | C6H8O4 |
|---|
| Average Molecular Weight | 144.1253 |
|---|
| Monoisotopic Molecular Weight | 144.042258744 |
|---|
| IUPAC Name | (2Z)-dimethylbut-2-enedioic acid |
|---|
| Traditional Name | dimethylmaleic acid |
|---|
| CAS Registry Number | 26099-09-2 |
|---|
| SMILES | C\C(=C(/C)C(O)=O)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3- |
|---|
| InChI Key | CGBYBGVMDAPUIH-ARJAWSKDSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Methyl-branched fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Methyl-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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Physiological effect | Not Available |
|---|
| Disposition | |
|---|
| Process | |
|---|
| Role | |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Molecular Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Experimental Chromatographic Properties | Not Available |
|---|
| Predicted Molecular Properties | |
|---|
| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
|---|
| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f97-9300000000-ca4db8fbae55af356262 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (2 TMS) - 70eV, Positive | splash10-00di-9430000000-cc5c14a34aebae0b44cd | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Maleic acid homopolymer GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Positive-QTOF | splash10-0002-5900000000-47d64c9efeb2425c6a25 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Positive-QTOF | splash10-05i1-9100000000-3907b4f957e123f00f06 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Positive-QTOF | splash10-0udi-9000000000-fa4ea12762e730f639c5 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Negative-QTOF | splash10-0006-4900000000-030a507d026921a19b06 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Negative-QTOF | splash10-0007-9400000000-8fd12833fc2b1eb092b6 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Negative-QTOF | splash10-0pi0-9000000000-042313ce67784ad19929 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Negative-QTOF | splash10-006w-9400000000-91b99e534309dd012bd1 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Negative-QTOF | splash10-05fs-9000000000-08c30e63eaf1e8bee433 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Negative-QTOF | splash10-0a4i-9000000000-69ebf0092adf747aaffc | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 10V, Positive-QTOF | splash10-003s-9300000000-f5922c36d63b69918426 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 20V, Positive-QTOF | splash10-0pc0-9000000000-6f11bc7a996759e3b0b7 | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Maleic acid homopolymer 40V, Positive-QTOF | splash10-0zfr-9000000000-dc48b96f3be320b2477a | 2021-09-25 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
|---|
| 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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
|---|
| 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 |
|
|---|