Record Information |
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Version | 2.0 |
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Creation Date | 2012-05-31 14:08:34 -0600 |
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Update Date | 2015-06-03 15:54:52 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Methylisocitric acid |
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Description | Methylisocitric acid is a product of bacterial metabolism in the gut. It can be produced by 2-methylisocitrate lyase and by 2-methylisocitrate dehydratase. |
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Structure | |
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Synonyms: | - (2R,3S)2-methylisocitrate
- (2R,3S)2-methylisocitric acid
- (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate
- (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylic acid
- 3-Carboxy-2,3-dideoxy-4-C-methylpentarate
- 3-Carboxy-2,3-dideoxy-4-C-methylpentaric acid
- 3-Hydroxy-1,2,3-butanetricarboxylate
- 3-Hydroxy-1,2,3-butanetricarboxylic acid
- 3-Hydroxybutane-1,2,3-tricarboxylate
- 3-Hydroxybutane-1,2,3-tricarboxylic acid
- threo-Ds-2-methylisocitrate
- a-Methylisocitrate
- a-Methylisocitric acid
- Alpha-Methylisocitrate
- Alpha-Methylisocitric acid
- D.L-Methylisocitrate
- D.L-Methylisocitric acid
- DL-Methylisocitrate
- DL-Methylisocitric acid
- DL-threo-a-Methylisocitrate
- DL-threo-a-Methylisocitric acid
- DL-threo-alpha-methylisocitrate
- DL-threo-alpha-methylisocitric acid
- DL-threo-α-Methylisocitrate
- DL-threo-α-Methylisocitric acid
- Methylisocitrate
- Methylisocitric acid
- threo-a-Methylisocitrate
- threo-a-Methylisocitric acid
- Threo-alpha-methylisocitrate
- Threo-alpha-methylisocitric acid
- Threo-Ds-2-methylisocitrate
- Threo-Ds-2-methylisocitric acid
- threo-α-Methylisocitrate
- threo-α-Methylisocitric acid
- α-Methylisocitrate
- α-Methylisocitric acid
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Chemical Formula: | C7H10O7 |
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Weight: | Average: 206.1501 Monoisotopic: 206.042652674 |
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InChI Key: | HHKPKXCSHMJWCF-UHFFFAOYSA-N |
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InChI: | InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13) |
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CAS number: | Not Available |
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IUPAC Name: | 1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid |
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Traditional IUPAC Name: | α-methylisocitric acid |
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SMILES: | CC(O)(C(CC(O)=O)C(O)=O)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
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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Physical Properties |
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State: | Solid |
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Charge: | -3 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | |
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KEGG Pathways: | |
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EcoCyc Pathways: | |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-9700000000-5e955ef633a08113ea4b | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-004i-6237900000-699512d84d6d00556b85 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000l-0900000000-f2ba7990914621684f43 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-6900000000-56bcf049292c1d2aec9f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-5900000000-5450b7d1dc2e0d752d8f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0909-2910000000-76e456521d06eb2df306 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2900000000-9ff275785270b3b9744a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9300000000-08a246451feb097e60ee | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-1f979af8cdefad8b7fc2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-72ddc9d43332ef4d4c1e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-7900000000-b552ff6cfa53a6d1478c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-0910000000-69d3ffec30c69b150998 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fxy-2900000000-cfe61511f4feda222931 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9100000000-7f3760d40cf2db6bf9eb | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | - Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
- Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
- van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
- Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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