| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:39:31 UTC |
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| Update Date | 2020-06-04 19:11:16 UTC |
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| BMDB ID | BMDB0000990 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Acetaldehyde |
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| Description | Acetaldehyde, also known as ethanal, belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. Acetaldehyde exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Acetaldehyde exists in all living species, ranging from bacteria to humans. Acetaldehyde is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Acetaldehyde has been found to be associated with several diseases known as nonalcoholic fatty liver disease, ulcerative colitis, alcoholism, and crohn's disease; also acetaldehyde has been linked to the inborn metabolic disorders including aldehyde dehydrogenase deficiency. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Acetaldehyd | ChEBI | | Acetaldehydes | ChEBI | | Acetic aldehyde | ChEBI | | Azetaldehyd | ChEBI | | Ethanal | ChEBI | | Ethyl aldehyde | ChEBI | | Aldehyde | HMDB |
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| Chemical Formula | C2H4O |
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| Average Molecular Weight | 44.0526 |
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| Monoisotopic Molecular Weight | 44.02621475 |
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| IUPAC Name | acetaldehyde |
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| Traditional Name | acetaldehyde |
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| CAS Registry Number | 75-07-0 |
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| SMILES | CC=O |
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| InChI Identifier | InChI=1S/C2H4O/c1-2-3/h2H,1H3 |
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| InChI Key | IKHGUXGNUITLKF-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms. |
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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 | Short-chain aldehydes |
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| Alternative Parents | |
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| Substituents | - Organic oxide
- Hydrocarbon derivative
- Short-chain 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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| Status | Detected and Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cytoplasm
- Endoplasmic reticulum
- Mitochondria
- Myelin sheath
- Peroxisome
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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -123 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 1000.0 mg/mL | Not Available | | LogP | -0.34 | TSCATS |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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| Biological Properties |
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| Cellular Locations | - Cytoplasm
- Endoplasmic reticulum
- Mitochondria
- Myelin sheath
- Peroxisome
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| Biospecimen Locations | - Adrenal Medulla
- Brain
- Epidermis
- Erythrocyte
- Fibroblasts
- Intestine
- Kidney
- Liver
- Milk
- Neuron
- Ovary
- Pancreas
- Placenta
- Platelet
- Skeletal Muscle
- Testis
- Thyroid Gland
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| Pathways | |
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| Normal Concentrations |
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| Adrenal Medulla | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Brain | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Epidermis | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Erythrocyte | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Fibroblasts | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Intestine | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Kidney | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Liver | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 2.01 +/- 2.89 mg/100g dry matter content | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 1.44 +/- 1.47 mg/100g dry matter content | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.0638 +/- 0.0365 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.0788 +/- 0.0498 uM | Not Specified | Not Specified | Normal | | details | | Milk | Detected and Quantified | 0.0900 +/- 0.0521 uM | Not Specified | Not Specified | Normal | | details | | Neuron | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Ovary | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Pancreas | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Placenta | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Platelet | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Skeletal Muscle | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Testis | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | | Thyroid Gland | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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| Abnormal Concentrations |
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| Not Available |
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| External Links |
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| HMDB ID | HMDB0000990 |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FooDB ID | FDB008297 |
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| KNApSAcK ID | C00007392 |
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| Chemspider ID | 172 |
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| KEGG Compound ID | C00084 |
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| BioCyc ID | ACETALD |
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| BiGG ID | 33792 |
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| Wikipedia Link | Acetaldehyde |
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| METLIN ID | 3200 |
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| PubChem Compound | 177 |
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| PDB ID | Not Available |
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| ChEBI ID | 15343 |
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| References |
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| Synthesis Reference | Wertheim, E. Laboratory preparation of acetaldehyde. Journal of the American Chemical Society (1922), 44 2658-9. |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
- Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .
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