| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:31:32 UTC |
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| Update date | 2019-11-26 03:21:26 UTC |
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| Primary ID | FDB027893 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Malonic semialdehyde |
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| Description | Malonic semialdehyde is formed in the alternative pathway of propionate metabolism and in the catabolism of beta-alanine. Studies done on these pathways in cultured cells from a patient with mitochondrial malonyl-CoA decarboxylase deficiency show that malonic semialdehyde is directly converted into acetyl-CoA in man. (PMID: 6418146) [HMDB]. Malonic semialdehyde is found in many foods, some of which are spinach, rocket salad (sspecies), pepper (c. pubescens), and bilberry. |
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| CAS Number | 926-61-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Malonate semialdehyde | Kegg | | Malonic acid semialdehyde | Generator | | Formylacetic acid | ChEBI | | Formylacetate | Generator | | 3-Oxopropanoate | HMDB | | 3-Oxopropanoic acid | HMDB | | 3-Oxopropionic acid | HMDB | | Formyl acetate | HMDB | | Formyl acetic acid | HMDB | | Malonaldehydic acid | HMDB | | Malonic semialdehyde sodium salt | MeSH, HMDB | | formyl acetate | hmdb | | formyl acetic acid | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C3H4O3 |
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| IUPAC name | 3-oxopropanoic acid |
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| InChI Identifier | InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6) |
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| InChI Key | OAKURXIZZOAYBC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC=O |
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| Average Molecular Weight | 88.0621 |
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| Monoisotopic Molecular Weight | 88.016043994 |
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| Classification |
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| Description | Belongs to the class of organic compounds 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 | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl 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
- Alpha-hydrogen aldehyde
- 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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| Ontology |
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| Disposition | Route of exposure: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Malonic semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-af40c902eb15697860c1 | Spectrum | | Predicted GC-MS | Malonic semialdehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dv-9400000000-22ee45c5b87f3f02ca9c | Spectrum | | Predicted GC-MS | Malonic semialdehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-60b5c86a7fc98a3aad0c | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-3c3b0812b6c639b6f784 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9000000000-1cdf7a37f821d563d842 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-bdca8db935b372ea8814 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kf-9000000000-12b3bc39c58c4350baaa | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ad063699951a4021dc2a | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-95d56443f4ea3bb3e226 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066u-9000000000-d51b6071e071006aea6d | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-47f01d70ed657922be53 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-87bbaed151efac084591 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-87bbaed151efac084591 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6a46f602b8aa1b7b70b5 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 845 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C00222 |
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| Pubchem Compound ID | 868 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17960 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB11111 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | | Name | Gene Name | UniProt ID |
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| 4-aminobutyrate aminotransferase, mitochondrial | ABAT | P80404 |
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| Pathways | |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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