| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 07:14:30 UTC |
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| Update Date | 2016-11-09 01:21:26 UTC |
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| Accession Number | CHEM036104 |
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| Identification |
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| Common Name | Methylisocitric acid |
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| Class | Small Molecule |
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| Description | A tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-Carboxy-2,3-dideoxy-4-C-methylpentaric acid | ChEBI | | alpha-Methylisocitric acid | ChEBI | | 3-Carboxy-2,3-dideoxy-4-C-methylpentarate | Generator | | a-Methylisocitrate | Generator | | a-Methylisocitric acid | Generator | | alpha-Methylisocitrate | Generator | | Α-methylisocitrate | Generator | | Α-methylisocitric acid | Generator | | Methylisocitrate | Generator | | 3-Hydroxy-1,2,3-butanetricarboxylate | MeSH | | DL-Threo-alpha-methylisocitrate | MeSH | | Threo-alpha-methylisocitrate, (3)H-labeled | MeSH | | (2R,3S)2-Methylisocitrate | HMDB | | (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate | HMDB | | 3-Hydroxy-1,2,3-butanetricarboxylic acid | HMDB | | 3-Hydroxybutane-1,2,3-tricarboxylic acid | HMDB | | D.L-methylisocitrate | HMDB | | DL-Methylisocitric acid | HMDB | | threo-alpha-Methylisocitrate | HMDB, MeSH |
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| Chemical Formula | C7H10O7 |
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| Average Molecular Mass | 206.150 g/mol |
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| Monoisotopic Mass | 206.043 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid |
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| Traditional 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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| InChI Identifier | 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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| InChI Key | HHKPKXCSHMJWCF-UHFFFAOYSA-N |
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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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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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 | splash10-000i-9700000000-5e955ef633a08113ea4b | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-004i-6237900000-699512d84d6d00556b85 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000l-0900000000-f2ba7990914621684f43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-6900000000-56bcf049292c1d2aec9f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01bc-5900000000-5450b7d1dc2e0d752d8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0909-2910000000-76e456521d06eb2df306 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2900000000-9ff275785270b3b9744a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9300000000-08a246451feb097e60ee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-1f979af8cdefad8b7fc2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-72ddc9d43332ef4d4c1e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-7900000000-b552ff6cfa53a6d1478c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000j-0910000000-69d3ffec30c69b150998 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fxy-2900000000-cfe61511f4feda222931 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9100000000-7f3760d40cf2db6bf9eb | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0006471 |
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| FooDB ID | FDB023929 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | 44122 |
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| BioCyc ID | CPD-618 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 498 |
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| ChEBI ID | 142525 |
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| PubChem Compound ID | 513 |
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| Kegg Compound ID | C04593 |
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| YMDB ID | YMDB00094 |
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| ECMDB ID | ECMDB06471 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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