Record Information
Version1.0
Creation date2019-10-15 19:48:39 UTC
Update date2019-10-15 19:48:39 UTC
Primary IDFDB093592
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Aminophenol glucuronide
Description15959-03-2 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 15959-03-2 is a strong basic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-AminophenylglucuronideMeSH
Ortho-aminophenol beta-glucuronideMeSH
2-Aminophenylglucuronide, (D)-isomerMeSH
Predicted Properties
PropertyValueSource
Water Solubility33.5 g/LALOGPS
logP-1ALOGPS
logP-2.2ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)4.59ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area142.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.75 m³·mol⁻¹ChemAxon
Polarizability26.48 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H15NO7
IUPAC name(2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChI KeyZVFVTBSWJWONEI-GOVZDWNOSA-N
Isomeric SMILES[H][C@@]1(OC2=CC=CC=C2N)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Average Molecular Weight285.252
Monoisotopic Molecular Weight285.084851827
Classification
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Aniline or substituted anilines
  • Phenol ether
  • Phenoxy compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Monocyclic benzene moiety
  • Amino acid
  • Amino acid or derivatives
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Amine
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Foods

Grains:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyFOBI:030672
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference