Record Information
Version1.0
Creation date2011-09-21 00:20:41 UTC
Update date2019-11-26 03:21:06 UTC
Primary IDFDB022860
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAminoacetone
DescriptionThreonine dehydrogenase catalyzes the oxidation of threonine by NAD+ to glycine and acetyl-CoA (5), but when the ratio acetyl-CoA/CoA increases in nutritional deprivation (e.g., in diabetes) the enzyme produces AA. (Chem. Res. Toxicol., 14 (9), 1323 -1329, 2001); A substrate for SSAO (Semicarbazide-sensitive amine oxidase) converted to the toxic product methylglyoxyl); (Journal of Chromatography B Volume 824, Issues 1-2 , 25 September 2005, Pages 116-122 ) [HMDB]. Aminoacetone is found in many foods, some of which are garland chrysanthemum, towel gourd, rye, and black radish.
CAS Number298-08-8
Structure
Thumb
Synonyms
SynonymSource
1-Amino-2-propanoneChEBI
1-AMINO-propan-2-oneChEBI
1-Amino-(8ci,9ci)-2-propanoneHMDB
1-Aminopropan-2-oneHMDB
alpha-AminoacetoneHMDB
Amino-(6ci)-2-propanoneHMDB
Amino-2-propanoneHMDB
AmmonioacetoneHMDB
1-amino-(8CI,9CI)-2-propanonehmdb
1-amino-PROPAN-2-oneChEBI
1-aminopropan-2-onehmdb
amino-(6CI)-2-propanonehmdb
amino-2-propanonehmdb
Predicted Properties
PropertyValueSource
Water Solubility528 g/LALOGPS
logP-1.3ALOGPS
logP-0.82ChemAxon
logS0.86ALOGPS
pKa (Strongest Acidic)17.3ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.55 m³·mol⁻¹ChemAxon
Polarizability7.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H7NO
IUPAC name1-aminopropan-2-one
InChI IdentifierInChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3
InChI KeyBCDGQXUMWHRQCB-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CN
Average Molecular Weight73.0938
Monoisotopic Molecular Weight73.052763851
Classification
Description belongs to the class of organic compounds known as alpha-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-amino ketones
Alternative Parents
Substituents
  • Alpha-aminoketone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-8a9ae47335e91a60428fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-11399cdd8e4f4b0b0a0aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-a82e70bf32acfda0125fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b3cd82ec754798e33b8bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-1c501c72ceda6ba07e56JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-d7cb45a11c770b6c8611JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kml-9000000000-b2494e27f62747d5ed80JSpectraViewer
ChemSpider ID210
ChEMBL IDNot Available
KEGG Compound IDC01888
Pubchem Compound ID215
Pubchem Substance IDNot Available
ChEBI ID17906
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02134
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID38629
KNApSAcK IDNot Available
HET IDGLM
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID1-Amino-2-propanone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Glycine and Serine MetabolismSMP00004 map00260
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference