Record Information
Version1.0
Creation date2011-09-21 00:27:48 UTC
Update date2015-07-21 06:57:38 UTC
Primary IDFDB023305
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
Description4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid is a strong basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoateGenerator
4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.71 g/LALOGPS
logP0.91ALOGPS
logP0.44ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.83 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H9NO5
IUPAC name4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid
InChI IdentifierInChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)
InChI KeyYCJNYHCCOXVYAF-UHFFFAOYSA-N
Isomeric SMILESNC1=C(C=CC=C1O)C(=O)CC(=O)C(O)=O
Average Molecular Weight223.1822
Monoisotopic Molecular Weight223.048072403
Classification
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Gamma-keto acid
  • O-aminophenol
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Aminophenol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1,3-diketone
  • Keto acid
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Alpha-keto acid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Alpha-hydroxy ketone
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

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, Positivesplash10-0553-7910000000-894d2b28fa25786b8cf4JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00dl-9384000000-d85d64127c1a306053b0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abi-0690000000-607a25e04b41184c2e11JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0910000000-f6e7ca1f649c7d85f1c8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-9800000000-9abd1533cae37b5a1e31JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2290000000-db5113faa78a8f868817JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-2940000000-5c30994df2e0c448d78fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-4900000000-5c2c2b7f0e47291f345dJSpectraViewer
ChemSpider ID389612
ChEMBL IDNot Available
KEGG Compound IDC05645
Pubchem Compound ID440741
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04083
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID46189
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
Enzymes
NameGene NameUniProt ID
Kynurenine--oxoglutarate transaminase 3CCBL2Q6YP21
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrialAADATQ8N5Z0
Kynurenine--oxoglutarate transaminase 1CCBL1Q16773
Pathways
NameSMPDB LinkKEGG Link
Tryptophan MetabolismSMP00063 map00380
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference