| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:25:46 UTC |
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| Update date | 2015-07-21 06:57:34 UTC |
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| Primary ID | FDB023176 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Hydroxypropanal |
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| Description | 3-Hydroxypropanal is a broad-spectrum antimicrobial substance termed reuterin produced by Lactobacillus reuteri. L. reuteri resides in the gastrointestinal tract of healthy humans and animals, and is believed to
function as a symbiont in the enteric ecosystem. Synthesis of such an antimicrobial substance by an enteric resident raises a number of interesting questions and possibilities as to the role these residents may play in the health of the host. (PMID 3245697)
In vivo, glycerol is converted in one enzymatic step into 3-Hydroxypropanal. The 3-Hydroxypropanal -producing Lactobacillus reuteri is used as a probiotic in the health care of humans and animals.
3-Hydroxypropanal forms, together with Hydroxypropanal-hydrate and Hydroxypropanal-dimer, a dynamic, multi-component system (Hydroxypropanal system) used in food preservation, as a precursor for many modern chemicals such as acrolein, acrylic acid, and 1,3-propanediol (1,3-PDO), and for polymer production. 3-Hydroxypropanal can be obtained both through traditional chemistry and bacterial fermentation. To date, 3-HPA has been produced from petrochemical resources as an intermediate in 1,3-PDO production. The biotechnological production of 3-Hydroxypropanal from renewable resources is desirable both for use of 3-Hydroxypropanal in foods and for the production of bulk chemicals. The main challenge will be the efficient production and recovery of pure 3-Hydroxypropanal. (PMID 14669058) [HMDB] |
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| CAS Number | 2134-29-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C3H6O2 |
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| IUPAC name | 3-hydroxypropanal |
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| InChI Identifier | InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 |
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| InChI Key | AKXKFZDCRYJKTF-UHFFFAOYSA-N |
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| Isomeric SMILES | OCCC=O |
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| Average Molecular Weight | 74.0785 |
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| Monoisotopic Molecular Weight | 74.036779436 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl 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 | Alpha-hydrogen aldehydes |
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| Alternative Parents | |
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| Substituents | - Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Short-chain aldehyde
- Primary alcohol
- Alcohol
- 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 | Biological location: Source: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | 3-Hydroxypropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9000000000-6f0de04be07974a052bd | Spectrum | | Predicted GC-MS | 3-Hydroxypropanal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9300000000-044493864a3d344227bf | Spectrum | | Predicted GC-MS | 3-Hydroxypropanal, 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 | splash10-056r-9000000000-b527dd76b295599a6707 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-5d755fc67c397e2dd621 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a70-9000000000-54f403409b830f57b589 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-c121e90d5362a1780d7c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-9000000000-2dc320e96b74616f40eb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-0021ce0ee9221943ac40 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-46f5a128789cb1a670a2 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-f9cf01f57aa08ed9654e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052r-9000000000-ed02d307841f6070f7ea | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-93afe7a35357d19abf66 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c17ad0c9c3a8a7d2783c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-68a03885b61bc7330d49 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 67601 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C00969 |
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| Pubchem Compound ID | 75049 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17871 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB03453 |
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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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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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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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