Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110708 |
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Identification |
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Name: |
(S)-methylmalonate-semialdehyde |
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Description: | 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. |
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Structure |
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Synonyms: | -
(S)-2-methyl-3-oxopropanoate
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(S)-ch3-malonate-semialdehyde
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Chemical Formula: |
C4H5O3
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Average Molecular Weight: |
101.08 |
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Monoisotopic Molecular
Weight: |
102.0316940589 |
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InChI Key: |
VOKUMXABRRXHAR-VKHMYHEASA-M |
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InChI: |
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 |
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CAS
number: |
99043-16-0 |
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IUPAC Name: | (2S)-2-methyl-3-oxopropanoate |
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Traditional IUPAC Name: |
(S)-methylmalonaldehydic acid |
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SMILES: | CC([CH]=O)C(=O)[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Organic oxygen compounds |
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Sub Class | Organooxygen compounds |
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Direct Parent |
1,3-dicarbonyl compounds |
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Alternative Parents |
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Substituents |
- 1,3-dicarbonyl compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Aldehyde
- 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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Charge: | -1 |
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Melting point: |
Not Available |
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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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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
- Propanoate Metabolism pae00640
- Valine, Leucine and Isoleucine Degradation pae00280
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Spectra |
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Spectra: |
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References |
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References: |
- Chambliss KL, Gray RG, Rylance G, Pollitt RJ, Gibson KM: Molecular characterization of methylmalonate semialdehyde dehydrogenase deficiency. J Inherit Metab Dis. 2000 Jul;23(5):497-504. [10947204 ]
- Manning NJ, Pollitt RJ: Tracer studies of the interconversion of R- and S-methylmalonic semialdehydes in man. Biochem J. 1985 Oct 15;231(2):481-4. [4062908 ]
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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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