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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 | 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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