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Identification |
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YMDB ID | YMDB00776 |
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Name | (2E)-3-(methoxycarbonyl)pent-2-enedioic acid |
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Species | Saccharomyces cerevisiae |
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Strain | Baker's yeast |
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Description | (E)-3-(Methoxycarbonyl)pent-2-enedioate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups (E)-3-(Methoxycarbonyl)pent-2-enedioate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E)-3-(Methoxycarbonyl)pent-2-enedioate exists in both E. coli (prokaryote) and yeast (eukaryote). |
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Structure | |
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Synonyms | - (2E)-3-(methoxycarbonyl)pent-2-enedioic acid
- (E)-3-(Methoxycarbonyl)pent-2-enedioate
- (e)-3-(Methoxycarbonyl)pent-2-enedioic acid
- (2E)-3-(Methoxycarbonyl)pent-2-enedioate
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CAS number | Not Available |
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Weight | Average: 188.1348 Monoisotopic: 188.032087988 |
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InChI Key | BRYKYSQCLNCYQW-DUXPYHPUSA-N |
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InChI | InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+ |
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IUPAC Name | (2E)-3-(methoxycarbonyl)pent-2-enedioic acid |
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Traditional IUPAC Name | (2E)-3-(methoxycarbonyl)pent-2-enedioic acid |
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Chemical Formula | C7H8O6 |
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SMILES | COC(=O)C(\CC(O)=O)=C\C(O)=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- 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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Physical Properties |
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State | Not Available |
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Charge | 0 |
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Melting point | Not Available |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-056r-2900000000-6379a9531abf5e2ab4b2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-de792f927b6e9e3b9bb0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00g0-1900000000-9c4d95ca18961b07eadd | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ri-7900000000-78bb4fdb09c87da27492 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-8064594bd2f528217e46 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-1900000000-efd95865affda1bd0755 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9200000000-4fe14a0cdcb30b11abd1 | JSpectraViewer |
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References |
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References: | - Herrgard, M. J., Swainston, N., Dobson, P., Dunn, W. B., Arga, K. Y., Arvas, M., Bluthgen, N., Borger, S., Costenoble, R., Heinemann, M., Hucka, M., Le Novere, N., Li, P., Liebermeister, W., Mo, M. L., Oliveira, A. P., Petranovic, D., Pettifer, S., Simeonidis, E., Smallbone, K., Spasic, I., Weichart, D., Brent, R., Broomhead, D. S., Westerhoff, H. V., Kirdar, B., Penttila, M., Klipp, E., Palsson, B. O., Sauer, U., Oliver, S. G., Mendes, P., Nielsen, J., Kell, D. B. (2008). "A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology." Nat Biotechnol 26:1155-1160.18846089
- Katz, J. E., Dumlao, D. S., Wasserman, J. I., Lansdown, M. G., Jung, M. E., Faull, K. F., Clarke, S. (2004). "3-Isopropylmalate is the major endogenous substrate of the Saccharomyces cerevisiae trans-aconitate methyltransferase." Biochemistry 43:5976-5986.15147181
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Synthesis Reference: | Not Available |
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External Links: | Resource | Link |
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CHEBI ID | 15663 | HMDB ID | Not Available | Pubchem Compound ID | 5281931 | Kegg ID | C11514 | ChemSpider ID | Not Available | FOODB ID | Not Available | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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