AAE

ACETOACETIC ACID

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count13
Chiral Atom Count0
Bond Count12
Aromatic Bond Count0
2D diagram of AAE
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Chemical Component Summary

NameACETOACETIC ACID
Systematic Name (OpenEye OEToolkits)3-oxobutanoic acid
FormulaC4 H6 O3
Molecular Weight102.089
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(C)CC(=O)O
SMILESCACTVS3.341CC(=O)CC(O)=O
SMILESOpenEye OEToolkits1.5.0CC(=O)CC(=O)O
Canonical SMILESCACTVS3.341 CC(=O)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(=O)CC(=O)O
InChIInChI1.03 InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKeyInChI1.03 WDJHALXBUFZDSR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01762 
NameAcetoacetic acid
Groups experimental
Synonyms
  • beta-Ketobutyric acid
  • 3-ketobutanoic acid
  • 3-Ketobutyric acid
  • Acetoacetic acid
  • 3-Oxobutanoic acid
Categories
  • Keto Acids
  • Ketone Bodies
  • Ketones
CAS number541-50-4

Drug Targets

NameTarget SequencePharmacological ActionActions
FumarylacetoacetaseMSFIPVAEDSDFPIHNLPYGVFSTRGDPRPRIGVAIGDQILDLSIIKHLF...unknown
Monocarboxylate transporter 2MPPMPSAPPVHPPPDGGWGWIVVGAAFISIGFSYAFPKAVTVFFKEIQQI...unknowninhibitor
Monocarboxylate transporter 1MPPAVGGPVGYTPPDGGWGWAVVIGAFISIGFSYAFPKSITVFFKEIEGI...unknownsubstrate,inhibitor
Monocarboxylate transporter 4MGGAVVDEGPTGVKAPDGGWGWAVLFGCFVITGFSYAFPKAVSVFFKELI...unknownsubstrate
Sodium-coupled monocarboxylate transporter 1MDTPRGIGTFVVWDYVVFAGMLVISAAIGIYYAFAGGGQQTSKDFLMGGR...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 96
ChEMBL CHEMBL1230762
ChEBI CHEBI:15344