| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:21:50 UTC |
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| Update Date | 2020-04-22 15:17:23 UTC |
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| BMDB ID | BMDB0006357 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | cis-2-Methylaconitate |
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| Description | cis-2-Methylaconitate, also known as alpha-methylaconitate or a-methylaconitic acid, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. cis-2-Methylaconitate exists in all living species, ranging from bacteria to plants to humans. Based on a literature review very few articles have been published on cis-2-Methylaconitate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (Z)-But-2-ene-1,2,3-tricarboxylate | ChEBI | | alpha-Methyl-cis-aconitate | ChEBI | | alpha-Methylaconitate | ChEBI | | cis-2-Butene-1,2,3-tricarboxylic acid | ChEBI | | (Z)-But-2-ene-1,2,3-tricarboxylic acid | Generator | | a-Methyl-cis-aconitate | Generator | | a-Methyl-cis-aconitic acid | Generator | | alpha-Methyl-cis-aconitic acid | Generator | | Α-methyl-cis-aconitate | Generator | | Α-methyl-cis-aconitic acid | Generator | | a-Methylaconitate | Generator | | a-Methylaconitic acid | Generator | | alpha-Methylaconitic acid | Generator | | Α-methylaconitate | Generator | | Α-methylaconitic acid | Generator | | cis-2-Butene-1,2,3-tricarboxylate | Generator | | cis-2-Methylaconitic acid | Generator | | (2Z)-But-2-ene-1,2,3-tricarboxylic acid | HMDB | | (Z)-2-Butene-1,2,3-tricarboxylic acid | HMDB |
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| Chemical Formula | C7H8O6 |
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| Average Molecular Weight | 188.1348 |
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| Monoisotopic Molecular Weight | 188.032087988 |
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| IUPAC Name | (1Z)-1-methylprop-1-ene-1,2,3-tricarboxylic acid |
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| Traditional Name | α-methylaconitate |
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| CAS Registry Number | 6061-93-4 |
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| SMILES | C\C(C(O)=O)=C(/CC(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3- |
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| InChI Key | NUZLRKBHOBPTQV-ARJAWSKDSA-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
- 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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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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