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CHEBI:15344 - acetoacetic acid
| Formula | C4H6O3 |
| Net Charge | 0 |
| Average Mass | 102.089 |
| Monoisotopic Mass | 102.03169 |
| SMILES | CC(=O)CC(=O)O |
| InChI | InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) |
| InChIKey | WDJHALXBUFZDSR-UHFFFAOYSA-N |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Application: | neuroprotective agent Any compound that can be used for the treatment of neurodegenerative disorders. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| acetoacetic acid (CHEBI:15344) has functional parent butyric acid (CHEBI:30772) |
| acetoacetic acid (CHEBI:15344) has role metabolite (CHEBI:25212) |
| acetoacetic acid (CHEBI:15344) is a 3-oxo fatty acid (CHEBI:134416) |
| acetoacetic acid (CHEBI:15344) is a ketone body (CHEBI:73693) |
| acetoacetic acid (CHEBI:15344) is conjugate acid of acetoacetate (CHEBI:13705) |
| acetoacetic acid (CHEBI:15344) is tautomer of 3-hydroxy-3-butenoic acid (CHEBI:131367) |
| Incoming Relation(s) |
| (R)-acetoacetylcarnitine (CHEBI:84841) has functional parent acetoacetic acid (CHEBI:15344) |
| 2-methylacetoacetic acid (CHEBI:37079) has functional parent acetoacetic acid (CHEBI:15344) |
| acetoacetamide (CHEBI:28515) has functional parent acetoacetic acid (CHEBI:15344) |
| acetoacetyl-CoA (CHEBI:15345) has functional parent acetoacetic acid (CHEBI:15344) |
| ethyl acetoacetate (CHEBI:4893) has functional parent acetoacetic acid (CHEBI:15344) |
| geranyl acetoacetate (CHEBI:85255) has functional parent acetoacetic acid (CHEBI:15344) |
| acetoacetate (CHEBI:13705) is conjugate base of acetoacetic acid (CHEBI:15344) |
| acetoacetyl group (CHEBI:48051) is substituent group from acetoacetic acid (CHEBI:15344) |
| 3-hydroxy-3-butenoic acid (CHEBI:131367) is tautomer of acetoacetic acid (CHEBI:15344) |
| IUPAC Name |
|---|
| 3-oxobutanoic acid |
| Synonyms | Source |
|---|---|
| 3-Oxobutanoic acid | KEGG COMPOUND |
| beta-Ketobutyric acid | KEGG COMPOUND |
| Acetoacetic acid | KEGG COMPOUND |
| 3-Oxobutyric acid | ChemIDplus |
| 3-Ketobutyric acid | HMDB |
| 3-ketobutanoic acid | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C00164 | KEGG COMPOUND |
| c0069 | UM-BBD |
| LMFA01060003 | LIPID MAPS |
| DB01762 | DrugBank |
| HMDB0000060 | HMDB |
| 3-KETOBUTYRATE | MetaCyc |
| Acetoacetic_acid | Wikipedia |
| C00007458 | KNApSAcK |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1747690 | Reaxys |
| CAS:541-50-4 | KEGG COMPOUND |
| CAS:541-50-4 | ChemIDplus |
| Citations |
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