Record Information |
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Version | 1.0 |
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Created at | 2006-05-22 14:17:36 UTC |
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Updated at | 2020-11-24 22:12:08 UTC |
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NP-MRD ID | NP0000015 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Itaconic acid |
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Description | Itaconic acid, also known as itaconate, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. Itaconic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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2-Methylenesuccinic acid | ChEBI | 2-Propene-1,2-dicarboxylic acid | ChEBI | Methylenebutanedioic acid | ChEBI | Methylenesuccinic acid | ChEBI | Propylenedicarboxylic acid | ChEBI | 2-Methylenesuccinate | Generator | 2-Propene-1,2-dicarboxylate | Generator | Methylenebutanedioate | Generator | Methylenesuccinate | Generator | Propylenedicarboxylate | Generator | Itaconate | Generator | 2-Hydroxy-3-naphthoyl-2-naphthylamine | HMDB | Itaconic acid, copper salt | HMDB | Itaconic acid, disodium salt | HMDB | Itaconic acid, calcium salt | HMDB | Itaconic acid, sodium salt | HMDB |
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Chemical Formula | C5H6O4 |
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Average Molecular Weight | 130.0987 |
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Monoisotopic Molecular Weight | 130.02660868 |
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IUPAC Name | 2-methylidenebutanedioic acid |
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Traditional Name | itaconic acid |
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CAS Registry Number | 97-65-4 |
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SMILES | OC(=O)CC(=C)C(O)=O |
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InChI Identifier | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
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InChI Key | LVHBHZANLOWSRM-UHFFFAOYSA-N |
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Spectra |
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| | Species of Origin |
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Species | Eubacteria; Fungi |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Branched fatty acids |
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Alternative Parents | |
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Substituents | - 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
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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 | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 175 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 76.8 mg/mL at 20 °C | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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