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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120361 |
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Identification |
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| Name: |
3-methylmuconolactone |
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| Description: | A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. |
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Structure |
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| Synonyms: | - 2-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate
- 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide
- 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide anion
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Chemical Formula: |
C7H7O4 |
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| Average Molecular Weight: |
155.13 |
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| Monoisotopic Molecular
Weight: |
156.04225 |
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| InChI Key: |
GXEVIPDDAUJTCF-UHFFFAOYSA-M |
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| InChI: | InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | (3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | CC1(=CC(=O)OC(CC(=O)[O-])1) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom |
Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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Class |
Dihydrofurans |
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| Sub Class | Furanones |
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Direct Parent |
Butenolides |
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| Alternative Parents |
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| Substituents |
- 2-furanone
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic anion
- Aliphatic heteromonocyclic compound
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| Molecular Framework |
Aliphatic heteromonocyclic compounds |
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| External Descriptors |
- monocarboxylic acid anion (CHEBI:57883)
- a small molecule (CPD-10824)
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -1 |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
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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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